Ingredient_ID pref_name iupac_name chembl_id pubchem_cid zinc_id formula mw alogp mlogp xlogp hba hbd psa rotatable_bond rings heavy_atom lipinski_failure standard_inchi standard_inchi_key canonical_smiles NPC211625 ((4S,4As,5S,8As)-8A-Hydroxy-3,4A,5-Trimethyl-4,4A,5,6,7,8,8A,9-Octahydronaphtho[2,3-B]Furan-4-Yl)2-Methylbut-2-Enoate [(4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate CHEMBL2252624 76319166 UNPD53072 NPC211625 C20H28O4 332.2 1.6461 3.22 3.996 3 1 59.67 9 3 24 0 InChI=1S/C20H28O4/c1-6-12(2)18(21)24-17-16-13(3)11-23-15(16)10-20(22)9-7-8-14(4)19(17,20)5/h6,11,14,17,22H,7-10H2,1-5H3/b12-6-/t14-,17+,19-,20-/m0/s1 WPNXICJHRZQRMC-HUVTZIOQSA-N C/C=C(\C(=O)O[C@@H]1c2c(C)coc2C[C@@]2([C@@]1(C)[C@@H](C)CCC2)O)/C NPC169743 (-)-(15R)-Hydroxycryptopleurine (14aR,15R)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-15-ol CHEMBL522386 11843703 UNPD34737 NPC169743 C24H27NO4 393.19 -1.5441 3.55 2.778 2 1 51.16 7 5 29 0 InChI=1S/C24H27NO4/c1-27-14-7-8-15-16(10-14)17-11-21(28-2)22(29-3)12-18(17)23-19(15)13-25-9-5-4-6-20(25)24(23)26/h7-8,10-12,20,24,26H,4-6,9,13H2,1-3H3/t20-,24+/m1/s1 KKXLHPYVIGADHN-YKSBVNFPSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCCC[C@@H]2[C@@H]1O)OC NPC242992 (-)-(5R,6R,7S,9R,10S)-Cadinan-3-Ene-6,7-Diol (1R,2S,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalene-1,2-diol CHEMBL476112 25016670 UNPD75985 NPC242992 C15H26O2 238.19 0.5978 2.89 3.242 2 2 40.46 7 2 17 0 InChI=1S/C15H26O2/c1-9(2)15(17)13-7-10(3)5-6-12(13)11(4)8-14(15)16/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13+,14+,15-/m1/s1 ZGSRWTHKVMRAML-CAEXGNQWSA-N CC1=C[C@H]2[C@@H](CC1)[C@H](C)C[C@@H]([C@@]2(O)C(C)C)O NPC309744 (-)-(7R,8R)-3,4,5,3',5'-Pentamethoxy-Delta-7',8'-9'-Hydroxy-7-Acetoxy-8-O-4'-Neolignan [(1R,2R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propyl] acetate CHEMBL3105552 76310203 UNPD215403 NPC309744 C25H32O9 476.2 -0.5247 3.22 2.681 3 1 101.91 21 2 34 1 InChI=1S/C25H32O9/c1-15(33-25-19(28-3)11-17(9-8-10-26)12-20(25)29-4)23(34-16(2)27)18-13-21(30-5)24(32-7)22(14-18)31-6/h8-9,11-15,23,26H,10H2,1-7H3/b9-8+/t15-,23+/m1/s1 RDELZQUACZRQDO-GUAWHXRTSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)OC(=O)C)C NPC25695 (-)-(7R,8R)-4,5-Methylenedioxy-3,3',5'-Trimethoxy-7-Hydroxy-1'-Allyl-8-O-4'-Neolignan (1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol CHEMBL3105534 76324797 UNPD219589 NPC25695 C22H26O7 402.17 -0.0933 3.11 3.217 1 1 75.61 14 3 29 0 InChI=1S/C22H26O7/c1-6-7-14-8-16(24-3)22(17(9-14)25-4)29-13(2)20(23)15-10-18(26-5)21-19(11-15)27-12-28-21/h6,8-11,13,20,23H,1,7,12H2,2-5H3/t13-,20+/m1/s1 BKBJBGBNWACESC-XCLFUZPHSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c2c(c1)OCO2)O)C NPC79184 (-)-(7R,8R)-7-O-Acetylpolysphorin [(1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propyl] acetate CHEMBL3105535 76317426 UNPD220132 NPC79184 C25H32O8 460.21 0.3635 3.33 4.351 2 0 81.68 20 2 33 1 InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9-15,23H,1-8H3/b10-9+/t15-,23+/m1/s1 KDVYEAVKWMGOPV-YDORHEMQSA-N C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)OC(=O)C)C NPC58607 (-)-(7R,8R)-Machilin D 4-[(1R,2R)-1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2-methoxyphenol CHEMBL3105537 13939327 ZINC000014762018 NPC58607 C20H24O5 344.16 -0.3205 3.11 3.98 1 2 68.15 13 2 25 0 InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5-13,20-22H,1-4H3/b6-5+/t13-,20+/m1/s1 WCFYXOLUODJLKB-IJVJVEAYSA-N C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)C NPC77861 (-)-(7''r,8''r)-Saucerneol J 4-[(2S,3R,4R,5R)-5-[4-[(1R,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol CHEMBL3105543 73890954 UNPD219588 NPC77861 C30H36O8 524.24 -1.728 3.88 4.105 2 3 106.84 18 4 38 0 InChI=1S/C30H36O8/c1-16-17(2)30(38-29(16)20-8-11-23(32)26(14-20)35-5)21-9-12-24(27(15-21)36-6)37-18(3)28(33)19-7-10-22(31)25(13-19)34-4/h7-18,28-33H,1-6H3/t16-,17-,18-,28+,29+,30-/m1/s1 GIBPGXUIRFWSNY-ZCZCRYHXSA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)C)[C@@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O NPC172818 (-)-(7R,8R,7'e)-4,5-Methylenedioxy-3,3',5'-Trimethoxy-7-Hydroxy-1'-Propenyl-8-O-4'-Neolignan (1R,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol CHEMBL3105553 76321154 UNPD217502 NPC172818 C22H26O7 402.17 -0.2147 3.11 3.538 1 1 75.61 14 3 29 0 InChI=1S/C22H26O7/c1-6-7-14-8-16(24-3)22(17(9-14)25-4)29-13(2)20(23)15-10-18(26-5)21-19(11-15)27-12-28-21/h6-11,13,20,23H,12H2,1-5H3/b7-6+/t13-,20+/m1/s1 YWJJIZDJLXSKMI-KOMIRPDLSA-N C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c2c(c1)OCO2)O)C NPC65183 (-)-(7S,8S,7'r,8'r)-3',4'-Methylenedioxy-3,4,5,5'-Tetramethoxy-7,7'-Epoxylignan 6-[(2R,3R,4S,5S)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-1,3-benzodioxole CHEMBL3105540 76321152 ZINC000095913633 NPC65183 C23H28O7 416.18 -0.498 3.22 3.007 1 0 64.61 12 4 30 0 InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13+,20-,21+/m0/s1 RKSBJQZDPAGEQW-WVGOSAFVSA-N COc1cc(cc(c1OC)OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c2c(c1)OCO2 NPC158331 (-)-(7S,8S,7'r,8'r)-4'-Dihydroxy-3,4,3',5'-Tetramethoxy-7,7'-Epoxylignan 4-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol CHEMBL3105538 76317427 UNPD211197 NPC158331 C22H28O6 388.19 -0.6556 3.22 3.005 1 1 66.38 13 3 28 0 InChI=1S/C22H28O6/c1-12-13(2)22(15-10-18(26-5)20(23)19(11-15)27-6)28-21(12)14-7-8-16(24-3)17(9-14)25-4/h7-13,21-23H,1-6H3/t12-,13+,21-,22+/m0/s1 AGYZMBXYRZJNNA-AHIIRKPMSA-N COc1cc(ccc1OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O NPC204215 (-)-(7S,8S,7'r,8'r)-4-Hydroxy-3,5,3',4',5'-Pentamethoxy-7,7'-Epoxylignan 4-[(2S,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,6-dimethoxyphenol CHEMBL3105541 76335614 UNPD215402 NPC204215 C23H30O7 418.2 -0.7074 3.22 2.561 1 1 75.61 15 3 30 0 InChI=1S/C23H30O7/c1-12-13(2)22(15-10-18(27-5)23(29-7)19(11-15)28-6)30-21(12)14-8-16(25-3)20(24)17(9-14)26-4/h8-13,21-22,24H,1-7H3/t12-,13+,21-,22+/m0/s1 BJMZZPKIBSAQBA-AHIIRKPMSA-N COc1cc(cc(c1OC)OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)O NPC186063 (-)-(R)-13Aalpha-7-O-Desmethyltylophorine (13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol CHEMBL484050 10022621 UNPD62245 NPC186063 C23H25NO4 379.18 -1.1433 3.44 2.487 1 1 51.16 7 5 28 0 InChI=1S/C23H25NO4/c1-26-21-9-16-15(8-20(21)25)19-12-24-6-4-5-13(24)7-14(19)17-10-22(27-2)23(28-3)11-18(16)17/h8-11,13,25H,4-7,12H2,1-3H3/t13-/m1/s1 ODPLWLKKGHQYFQ-CYBMUJFWSA-N COc1cc2c(cc1OC)c1C[C@H]3CCCN3Cc1c1c2cc(OC)c(c1)O NPC146355 (-)-3,3'-Bisdemethylpinoresinol 4-[(3R,3aS,6R,6aS)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol CHEMBL227187 24992964 UNPD98270 NPC146355 C18H18O6 330.11 -2.8392 2.78 1.504 2 4 99.38 6 4 24 0 InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17+,18+/m1/s1 OQSOTSIYXPYTRE-VVDPLQPHSA-N Oc1ccc(cc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)O)O NPC31344 (-)-3,4-Divanillyltetrahydrofuran 4-[[(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol CHEMBL367448 9974771 ZINC000005999108 NPC31344 C20H24O5 344.16 -1.1249 3.11 2.726 1 2 68.15 10 3 25 0 InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 ROGUIJKVZZROIQ-HOTGVXAUSA-N COc1cc(ccc1O)C[C@H]1COC[C@@H]1Cc1ccc(c(c1)OC)O NPC53146 (-)-3-Demethyldemecolcine (7S)-3-hydroxy-1,2,10-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one CHEMBL498123 14413737 UNPD105193 NPC53146 C20H23NO5 357.16 -1.0149 3 0.878 3 2 77.02 9 3 26 0 InChI=1S/C20H23NO5/c1-21-14-7-5-11-9-16(23)19(25-3)20(26-4)18(11)12-6-8-17(24-2)15(22)10-13(12)14/h6,8-10,14,21,23H,5,7H2,1-4H3/t14-/m0/s1 XUCTUYPXJOLWKI-AWEZNQCLSA-N CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)O)OC NPC473408 (-)-5-Methoxybalanophonin (E)-3-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal CHEMBL413991 44445794 NPC473408 C21H22O7 386.14 -1.4063 3 1.294 2 2 94.45 12 3 28 0 InChI=1S/C21H22O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-10,15,20,23-24H,11H2,1-3H3/b5-4+/t15-,20+/m0/s1 YJXKBHCATWSLFQ-BMSLLPBFSA-N O=C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1cc(OC)c(c(c1)OC)O NPC26601 (-)-6-O-Desmethylantofine (13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-ol CHEMBL484042 9975115 ZINC000013370332 NPC26601 C22H23NO3 349.17 -1.0915 3.44 2.931 1 1 41.93 5 5 26 0 InChI=1S/C22H23NO3/c1-25-21-10-18-16-8-13-4-3-7-23(13)12-20(16)15-6-5-14(24)9-17(15)19(18)11-22(21)26-2/h5-6,9-11,13,24H,3-4,7-8,12H2,1-2H3/t13-/m1/s1 BFZAOGGSKQRCNS-CYBMUJFWSA-N COc1cc2c(cc1OC)c1C[C@H]3CCCN3Cc1c1c2cc(O)cc1 NPC222524 (-)-8-Oxotetrahydroplamatine (13aS)-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one CHEMBL468804 157076 UNPD172796 NPC222524 C21H23NO5 369.16 -0.5628 3.11 2.175 2 0 57.23 8 4 27 0 InChI=1S/C21H23NO5/c1-24-16-6-5-13-9-15-14-11-18(26-3)17(25-2)10-12(14)7-8-22(15)21(23)19(13)20(16)27-4/h5-6,10-11,15H,7-9H2,1-4H3/t15-/m0/s1 DMFHLLHXYQJPJS-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3=O)c(OC)c(cc1)OC NPC225815 (-)-9'-O-(Alpha-L-Rhamnopyranosyl)Lyoniresinol (2R,3R,4R,5R,6S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-methyloxane-3,4,5-triol CHEMBL3581702 71477642 UNPD179402 NPC225815 C28H38O12 566.24 -3.5646 3.22 -0.232 6 6 176.76 20 4 40 1 InChI=1S/C28H38O12/c1-12-22(30)25(33)26(34)28(40-12)39-11-16-15(10-29)6-13-7-19(37-4)24(32)27(38-5)21(13)20(16)14-8-17(35-2)23(31)18(9-14)36-3/h7-9,12,15-16,20,22,25-26,28-34H,6,10-11H2,1-5H3/t12-,15-,16-,20+,22-,25+,26+,28+/m0/s1 MVVPJSSIOPWZBQ-ONDOEPAXSA-N OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O NPC241854 (-)-Acanthoic Acid (1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid CHEMBL512490 9817887 ZINC000027639706 NPC241854 C20H30O2 302.22 2.1099 3.44 6.118 2 1 37.3 6 3 22 1 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,9,14,16H,1,6-8,10-13H2,2-4H3,(H,21,22)/t14-,16-,18-,19-,20+/m0/s1 TVHDZSRRHQKNEZ-MGFONVBGSA-N C=C[C@@]1(C)CC=C2[C@H](C1)CC[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O NPC165695 (-)-Acorenone (1S,4S,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one CHEMBL1814555 12480741 UNPD154105 NPC165695 C15H24O 220.18 1.8198 3 4.992 1 0 17.07 5 2 16 0 InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13-,15-/m0/s1 HBTHUBMUAHAWBC-YDHLFZDLSA-N O=C1C[C@@]2(CC=C1C)[C@@H](C)CC[C@H]2C(C)C NPC329837 (-)-Androbiphenyline N-[(7S)-8-hydroxy-1,2,3,9-tetramethoxy-6,7-dihydro-5H-dibenzo[5,3-b:2',4'-e][7]annulen-7-yl]acetamide CHEMBL498122 10927179 NPC329837 C21H25NO6 387.17 -1.1273 3 1.926 2 2 89.74 12 3 28 0 InChI=1S/C21H25NO6/c1-11(23)22-14-8-6-12-10-16(26-3)20(27-4)21(28-5)17(12)13-7-9-15(25-2)19(24)18(13)14/h7,9-10,14,24H,6,8H2,1-5H3,(H,22,23)/t14-/m0/s1 DMFNBXZGZQLZMS-AWEZNQCLSA-N COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c3O)OC)N=C(O)C NPC95075 (-)-Antofine (13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine CHEMBL228286 639288 ZINC000013370321 NPC95075 C23H25NO3 363.18 -0.683 3.55 3.45 1 0 30.93 6 5 27 0 InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1 NCVWJDISIZHFQS-CQSZACIVSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCC[C@@H]2C1)OC NPC93433 (-)-Balanophonin (E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal CHEMBL253335 23252258 ZINC000028974928 2125 NPC93433 C20H20O6 356.13 -1.3545 3 1.738 2 2 85.22 10 3 26 0 InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 GWCSSLSMGCFIFR-LNFBDUAVSA-N O=C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O NPC5428 (-)-Carinol (2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol CHEMBL1760592 405099 UNPD207754 NPC5428 C20H26O7 378.17 -2.3305 2.89 0.798 3 5 119.61 16 2 27 0 InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3/t15-,20+/m0/s1 INPPVVSEQRZCLJ-MGPUTAFESA-N COc1cc(ccc1O)C[C@H]([C@@](Cc1ccc(c(c1)OC)O)(CO)O)CO NPC13789 (-)-Caryophyllene Oxide CHEMBL508894 1742210 ZINC000002083320 32785 NPC13789 C15H24O 220.18 1.9144 3 4.607 1 0 12.53 3 3 16 0 InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m1/s1 NVEQFIOZRFFVFW-RGCMKSIDSA-N C=C1CC[C@H]2O[C@@]2(CC[C@@H]2[C@@H]1CC2(C)C)C NPC15658 (-)-Catechin (2S,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL200715 73160 ZINC000000119985 33574 NPC15658 C15H14O6 290.08 -2.494 2.45 0.406 1 5 110.38 6 3 21 0 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 PFTAWBLQPZVEMU-HIFRSBDPSA-N Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O NPC289322 (-)-Catechingallate [(2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL129451 6419835 UNPD187450 NPC289322 C22H18O10 442.09 -3.5057 2.78 1.228 2 7 177.14 11 4 32 1 InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1 LSHVYAFMTMFKBA-CTNGQTDRSA-N Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O NPC185908 (-)-Clusin (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol CHEMBL479701 44575398 3851 NPC185908 C22H26O7 402.17 -0.8985 3.11 2.712 2 1 75.61 11 4 29 0 InChI=1S/C22H26O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16,22-23H,6-7,11-12H2,1-3H3/t15-,16+,22?/m0/s1 SOCNBZCAGNYAED-OKFXBHNASA-N COc1cc(C[C@H]2C(O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC NPC184026 (-)-Corydalmine (13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol CHEMBL448891 161665 ZINC000031474869 31403 NPC184026 C20H23NO4 341.16 -0.3117 3.11 2.029 1 1 51.16 7 4 25 0 InChI=1S/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 DIHXHTWYVOYYDC-INIZCTEOSA-N COc1cc2c(cc1OC)CCN1[C@H]2Cc2ccc(c(c2C1)OC)O NPC134764 (-)-Cubebin (2S,3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol CHEMBL399831 117443 ZINC000004098754 39909 NPC134764 C20H20O6 356.13 -1.0458 3 3.083 2 1 66.38 5 5 26 0 InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20-/m0/s1 DIYWRNLYKJKHAM-MDOVXXIYSA-N O[C@H]1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC236522 (-)-Cubebinin (3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol CHEMBL480296 44575401 4307 NPC236522 C24H32O8 448.21 -0.7512 3.22 2.341 2 1 84.84 17 3 32 0 InChI=1S/C24H32O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17,24-25H,7-8,13H2,1-6H3/t16-,17+,24?/m0/s1 PIYHDSUVUSVLGU-HSQXHLSASA-N COc1c(OC)cc(cc1OC)C[C@H]1C(O)OC[C@@H]1Cc1cc(OC)c(c(c1)OC)OC NPC72796 (-)-Cubebininolide (3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one CHEMBL479314 13916150 UNPD136843 NPC72796 C24H30O8 446.19 -0.1987 3.22 2.565 2 0 81.68 16 3 32 0 InChI=1S/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3/t16-,17+/m0/s1 VUNCHONBJWJYID-DLBZAZTESA-N COc1c(OC)cc(cc1OC)C[C@H]1C(=O)OC[C@@H]1Cc1cc(OC)c(c(c1)OC)OC NPC190931 (-)-Demecolcine (7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one CHEMBL312862 220401 ZINC000003872132 3909 NPC190931 C21H25NO5 371.17 -0.6064 3.11 1.397 3 1 66.02 10 3 27 0 InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1 NNJPGOLRFBJNIW-HNNXBMFYSA-N CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC NPC193528 (-)-Desmethylsecoantofine 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol CHEMBL483227 11783104 UNPD58362 NPC193528 C22H25NO3 351.18 -1.0149 3.44 3.231 1 1 41.93 7 4 26 0 InChI=1S/C22H25NO3/c1-25-21-10-7-16(12-22(21)26-2)19-13-17-4-3-11-23(17)14-20(19)15-5-8-18(24)9-6-15/h5-10,12,17,24H,3-4,11,13-14H2,1-2H3/t17-/m1/s1 JOMCLUGDXHCAGV-QGZVFWFLSA-N COc1cc(ccc1OC)C1=C(CN2[C@@H](C1)CCC2)c1ccc(cc1)O NPC196937 (-)-Dihydroclusin (2R,3R)-2-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]butane-1,4-diol CHEMBL469916 332806 UNPD20999 NPC196937 C22H28O7 404.18 -1.3253 3.11 2.229 2 2 86.61 15 3 29 0 InChI=1S/C22H28O7/c1-25-20-9-15(10-21(26-2)22(20)27-3)7-17(12-24)16(11-23)6-14-4-5-18-19(8-14)29-13-28-18/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1 FDHFWHRGVDRJIK-IRXDYDNUSA-N OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO)Cc1cc(OC)c(c(c1)OC)OC NPC213711 (-)-Dihydrocubebin (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol CHEMBL1641904 11428306 UNPD208613 5571 NPC213711 C20H22O6 358.14 -1.4726 3 2.6 2 2 77.38 9 4 26 0 InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m1/s1 JKCVMTYNARDGET-HZPDHXFCSA-N OC[C@H]([C@H](Cc1ccc2c(c1)OCO2)CO)Cc1ccc2c(c1)OCO2 NPC242885 (-)-Dihydroguaiareticacid 4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL375927 11602375 ZINC000001863457 5623 NPC242885 C20H26O4 330.18 -0.115 3.22 5.238 0 2 58.92 13 2 24 1 InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m1/s1 ADFOLUXMYYCTRR-ZIAGYGMSSA-N COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc(c(c1)OC)O)C)C NPC156818 (-)-Epiafzelechin Gallate [(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL159706 467295 UNPD18902 NPC156818 C22H18O9 426.1 -3.0454 2.89 1.762 2 6 156.91 10 4 31 1 InChI=1S/C22H18O9/c23-12-3-1-10(2-4-12)21-19(9-14-15(25)7-13(24)8-18(14)30-21)31-22(29)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,23-28H,9H2/t19-,21-/m1/s1 SDZPYNMXGUHFMZ-TZIWHRDSSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O NPC126029 (-)-Epicatechin (2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL583912 72276 UNPD57689 39132 NPC126029 C15H14O6 290.08 -2.494 2.45 0.406 1 5 110.38 6 3 21 0 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 PFTAWBLQPZVEMU-UKRRQHHQSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@@H](Cc2c(c1)O)O NPC53889 (-)-Epicatechin 3-O-(3'-O-Methyl)Gallate [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate CHEMBL158521 467296 ZINC000014642643 NPC53889 C23H20O10 456.11 -3.0972 2.89 1.318 2 6 166.14 12 4 33 1 InChI=1S/C23H20O10/c1-31-19-6-11(5-17(28)21(19)29)23(30)33-20-9-13-15(26)7-12(24)8-18(13)32-22(20)10-2-3-14(25)16(27)4-10/h2-8,20,22,24-29H,9H2,1H3/t20-,22-/m1/s1 XGTBMCGGGJLOPS-IFMALSPDSA-N COc1cc(cc(c1O)O)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1ccc(c(c1)O)O)O NPC40222 (-)-Epigallocatechin 3-O-(E)-P-Coumaroate [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL345400 6474788 UNPD9630 NPC40222 C24H20O9 452.11 -2.6843 3.11 2.578 2 6 156.91 11 4 33 1 InChI=1S/C24H20O9/c25-14-4-1-12(2-5-14)3-6-22(30)32-21-11-16-17(27)9-15(26)10-20(16)33-24(21)13-7-18(28)23(31)19(29)8-13/h1-10,21,24-29,31H,11H2/b6-3+/t21-,24-/m1/s1 HKPGWUPXXPIOAN-XMTAIGAMSA-N O=C(O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1cc(O)c(c(c1)O)O)O)/C=C/c1ccc(cc1)O NPC268515 (-)-Epigallocatechin 3-O-(Z)-P-Coumaroate [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1957042 57396559 UNPD207062 NPC268515 C24H20O9 452.11 -2.6843 3.11 2.578 2 6 156.91 11 4 33 1 InChI=1S/C24H20O9/c25-14-4-1-12(2-5-14)3-6-22(30)32-21-11-16-17(27)9-15(26)10-20(16)33-24(21)13-7-18(28)23(31)19(29)8-13/h1-10,21,24-29,31H,11H2/b6-3-/t21-,24-/m1/s1 HKPGWUPXXPIOAN-HCASUDDKSA-N O=C(O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1cc(O)c(c(c1)O)O)O)/C=C\c1ccc(cc1)O NPC87317 (-)-Epigallocatechin-3-(3''-O-Methyl)Gallate [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate CHEMBL562716 9804842 ZINC000014436185 NPC87317 C23H20O11 472.1 -3.5575 2.78 0.784 2 7 186.37 13 4 34 1 InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1 WVRDOLPMKOCJRJ-DENIHFKCSA-N COc1cc(cc(c1O)O)C(=O)O[C@@H]1Cc2c(O)cc(cc2O[C@@H]1c1cc(O)c(c(c1)O)O)O NPC184733 (-)-Fragransin A2 4-[(2R,3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol CHEMBL3609610 16069561 UNPD25219 NPC184733 C20H24O5 344.16 -1.0123 3.11 2.93 1 2 68.15 10 3 25 0 InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m1/s1 GMXMKSFJQLFOSO-IIBDXVJDSA-N COc1cc(ccc1O)[C@@H]1O[C@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O NPC82426 (-)-Goniobutenolide B (5E)-5-[(2S,3R)-2,3-dihydroxy-3-phenylpropylidene]furan-2-one CHEMBL3775075 11770317 UNPD100976 8932 NPC82426 C13H12O4 232.07 -0.7304 2.45 2.289 4 2 66.76 5 2 17 0 InChI=1S/C13H12O4/c14-11(8-10-6-7-12(15)17-10)13(16)9-4-2-1-3-5-9/h1-8,11,13-14,16H/b10-8+/t11-,13+/m0/s1 XDLSRIVPCBODNQ-YRFMYUJQSA-N O[C@H]([C@@H](c1ccccc1)O)/C=C/1\C=CC(=O)O1 NPC219233 (-)-Higenamine (1S)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol CHEMBL470491 440927 ZINC000000000857 NPC219233 C16H17NO3 271.12 -1.5221 2.78 2.146 1 4 72.72 5 3 20 0 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m0/s1 WZRCQWQRFZITDX-AWEZNQCLSA-N Oc1ccc(cc1)C[C@@H]1NCCc2c1cc(O)c(c2)O NPC110958 (-)-Hinokinin (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one CHEMBL180970 11002708 ZINC000000900115 31111 NPC110958 C20H18O6 354.11 -0.4933 3 3.307 2 0 63.22 4 5 26 0 InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m1/s1 DDWGQGZPYDSYEL-CABCVRRESA-N O=C1OC[C@H]([C@@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC6883 (-)-Hydroxycitrate (1S,2S)-1,2-dihydroxypropane-1,2,3-tricarboxylic acid CHEMBL118715 185620 UNPD147831 NPC6883 C6H8O8 208.02 -2.0472 1.24 -3.011 8 5 152.36 10 0 14 0 InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1 ZMJBYMUCKBYSCP-CVYQJGLWSA-N OC(=O)C[C@]([C@@H](C(=O)O)O)(C(=O)O)O NPC471156 (-)-Idesolide dimethyl (1'S,2R,3aS,7aR)-1',7a-dihydroxyspiro[6,7-dihydro-1,3-benzodioxole-2,6'-cyclohex-2-ene]-1',3a-dicarboxylate CHEMBL2385169 45142131 NPC471156 C16H20O8 340.12 -0.8654 2.34 0.097 8 2 111.52 8 3 24 0 InChI=1S/C16H20O8/c1-21-11(17)13(19)7-3-6-10-16(13)23-14(12(18)22-2)8-4-5-9-15(14,20)24-16/h3-4,7-8,19-20H,5-6,9-10H2,1-2H3/t13-,14-,15-,16-/m1/s1 CMWOPTLOKFKJEC-KLHDSHLOSA-N COC(=O)[C@@]12C=CCC[C@@]2(O)O[C@]2(O1)CCC=C[C@@]2(O)C(=O)OC NPC277458 (-)-Isolariciresinol (6S,7S,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol CHEMBL1760593 1023563 ZINC000000689725 NPC277458 C20H24O6 360.16 -2.2141 3 1.061 2 4 99.38 11 3 26 0 InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m1/s1 OGFXBIXJCWAUCH-WAWZGNHOSA-N OC[C@H]1Cc2cc(OC)c(cc2[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O)O NPC176730 (-)-Larreatricin 4-[(2S,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]phenol CHEMBL2147416 26389403 ZINC000015054423 NPC176730 C18H20O3 284.14 -0.9087 3.11 3.818 1 2 49.69 6 3 21 0 InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m0/s1 PIBJADPEZQHMQS-CMKMFDCUSA-N C[C@@H]1[C@H](O[C@@H]([C@@H]1C)c1ccc(cc1)O)c1ccc(cc1)O NPC470052 (-)-Leucophyllone (9R,10R,13S,14S,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL1668107 15241162 NPC470052 C31H50O2 454.38 3.4446 4.65 9.202 2 0 26.3 14 4 33 1 InChI=1S/C31H50O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,12,17,21-23,25H,11,13-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,25?,29+,30-,31+/m0/s1 VUTMJNYAUWPTQA-ZLEOEWCPSA-N COC(/C=C/C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C)(C)C NPC170779 (-)-Licarin B 5-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole CHEMBL578403 10860310 ZINC000005554720 NPC170779 C20H20O4 324.14 0.4817 3.22 4.809 0 0 36.92 6 4 24 0 InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m0/s1 DMMQXURQRMNSBM-NSWCWGQASA-N C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2 NPC166014 (-)-Lirinidine (6aR)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol CHEMBL2316500 821343 ZINC000000338132 12909 NPC166014 C18H19NO2 281.14 -0.1174 3.11 3.45 1 1 32.7 4 4 21 0 InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m1/s1 YXVXMURDCBMPRH-CQSZACIVSA-N COc1cc2CCN([C@H]3c2c(c1O)c1ccccc1C3)C NPC285394 (-)-Lobeline 2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone CHEMBL122270 101616 ZINC000000001624 NPC285394 C22H27NO2 337.2 -1.877 3.55 6.146 3 1 40.54 8 3 25 1 InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 MXYUKLILVYORSK-HBMCJLEFSA-N O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)CC(=O)c1ccccc1 NPC114171 (-)-Lyoniresinol (6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol CHEMBL1760594 9888378 ZINC000034011742 NPC114171 C22H28O8 420.18 -2.3177 3 0.173 2 4 117.84 15 3 30 0 InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m1/s1 ZDVZKBOFCHOPLM-LBTNJELSSA-N OC[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1CO)c1cc(OC)c(c(c1)OC)O)OC)O NPC158471 (-)-Machilusin 5-[(2S,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole CHEMBL559937 45268387 UNPD164378 NPC158471 C21H24O5 356.16 -0.3944 3.22 3.895 1 0 46.15 8 4 26 0 InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20+,21+/m1/s1 HSMDOSKNXLVXIP-KNRKYQCFSA-N COc1cc(ccc1OC)[C@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc2c(c1)OCO2 NPC38569 (-)-Miliusane Xix methyl 2-[(1S,5R,6R)-6-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-oxo-7-oxabicyclo[3.2.1]oct-2-en-5-yl]acetate CHEMBL203140 11602160 UNPD161547 NPC38569 C19H26O4 318.18 2.3694 3.11 2.775 4 0 52.6 11 2 23 0 InChI=1S/C19H26O4/c1-13(2)6-5-7-14(3)10-17-19(12-18(21)22-4)11-15(23-17)8-9-16(19)20/h6,8-10,15,17H,5,7,11-12H2,1-4H3/b14-10+/t15-,17-,19+/m1/s1 MOGLHHCTNHEXAL-OROLVADBSA-N COC(=O)C[C@]12C[C@H](O[C@@H]1/C=C(/CCC=C(C)C)\C)C=CC2=O NPC304839 (-)-Moracin O 5-[(6R)-6-(2-hydroxypropan-2-yl)-5,6-dihydrofuro[3,2-f][1]benzofuran-2-yl]benzene-1,3-diol CHEMBL1795432 42604718 ZINC000014610079 NPC304839 C19H18O5 326.12 -1.083 3 2.456 1 3 83.06 7 4 24 0 InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3/t18-/m1/s1 HMTMYIWMPJSCAZ-GOSISDBHSA-N Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)O[C@H](C1)C(O)(C)C NPC72211 (-)-O-Methylmahanine (3R)-9-methoxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole CHEMBL2323764 71716235 UNPD97743 NPC72211 C24H27NO2 361.2 2.7055 3.77 5.477 1 1 34.25 9 4 27 1 InChI=1S/C24H27NO2/c1-15(2)7-6-11-24(4)12-10-19-22-20(13-16(3)23(19)27-24)18-9-8-17(26-5)14-21(18)25-22/h7-10,12-14,25H,6,11H2,1-5H3/t24-/m1/s1 JYCMSEXIUYQQTJ-XMMPIXPASA-N COc1ccc2c(c1)[nH]c1c2cc(c2c1C=C[C@@](O2)(C)CCC=C(C)C)C NPC75810 (-)-Pachyaximine A (1S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylethanamine CHEMBL342394 44358210 ZINC000013587852 NPC75810 C24H41NO 359.32 0.9807 3.88 6.222 2 0 12.47 9 4 26 1 InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18-,19-,20+,21-,22-,23-,24+/m0/s1 ZTNBSFMIFOLVCM-MCTVSQGJSA-N CO[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C NPC115207 (-)-Pinoresinol 4-[(3R,3aR,6R,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol CHEMBL460862 12309637 ZINC000040864963 23067 NPC115207 C20H22O6 358.14 -2.0222 3 1.684 2 2 77.38 8 4 26 0 InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20-/m0/s1 HGXBRUKMWQGOIE-FEBSWUBLSA-N COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc(c(c1)OC)O NPC38041 (-)-Pinoresinol 4-O-Beta-D-Glucopyranoside (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL573336 11168362 ZINC000049694862 NPC38041 C26H32O11 520.19 -3.7691 3.11 0.576 7 5 156.53 14 5 37 0 InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1 QLJNETOQFQXTLI-JKUDBEEXSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC282291 (-)-Pluviatolide (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one CHEMBL63962 168759 ZINC000005999100 NPC282291 C20H20O6 356.13 -0.7027 3 2.861 2 1 74.22 7 4 26 0 InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1 OCTZTNYFALPGHW-LSDHHAIUSA-N COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 NPC18074 (-)-Rosmarinic Acid (2S)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid CHEMBL3098862 639655 ZINC000000901160 NPC18074 C18H16O8 360.08 -1.9057 2.56 2.083 4 5 144.52 12 2 26 0 InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m0/s1 DOUMFZQKYFQNTF-GIZXNFQBSA-N O=C(O[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O NPC263261 (-)-Simulanol 4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol CHEMBL253334 636826 UNPD198244 NPC263261 C21H24O7 388.15 -1.5559 3 1.117 2 3 97.61 13 3 28 0 InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m1/s1 SGRRPSBKBJVKJE-SQBHOSFOSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1cc(OC)c(c(c1)OC)O NPC3439 (-)-Surinamensinol A (1R,2R)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol CHEMBL2088626 70687027 UNPD225102 NPC3439 C22H30O7 406.2 -1.5454 3.11 2.335 2 2 86.61 18 2 29 1 InChI=1S/C22H30O7/c1-14(29-17-9-8-15(7-6-10-23)11-18(17)25-2)21(24)16-12-19(26-3)22(28-5)20(13-16)27-4/h8-9,11-14,21,23-24H,6-7,10H2,1-5H3/t14-,21+/m1/s1 AWIGQZJNJGIWHL-SZNDQCEHSA-N OCCCc1ccc(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)O)C NPC34103 (-)-Syringaresinol 4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol CHEMBL402653 11604108 ZINC000029041899 25232 NPC34103 C22H26O8 418.16 -2.1258 3 0.796 2 2 95.84 12 4 30 0 InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1 KOWMJRJXZMEZLD-WRMVBYCNSA-N COc1cc(cc(c1O)OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O NPC470096 (-)-Threo-4,9,4',9'-Tetrahydroxy-3,5,7,3'-Tetramethoxy-8-O-8'-Neolignan 4-[2-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-1-methoxybutyl]-2,6-dimethoxyphenol CHEMBL1761709 54582333 NPC470096 C23H32O8 436.21 -2.0561 3.11 1.663 3 3 106.84 20 2 31 1 InChI=1S/C23H32O8/c1-6-18(23(30-5)15-11-20(28-3)22(26)21(12-15)29-4)31-16(13-24)9-14-7-8-17(25)19(10-14)27-2/h7-8,10-12,16,18,23-26H,6,9,13H2,1-5H3 IXDWWAKFBJRMEW-UHFFFAOYSA-N OCC(OC(C(c1cc(OC)c(c(c1)OC)O)OC)CC)Cc1ccc(c(c1)OC)O NPC470095 (-)-Threo-4,9,4',9'-Tetrahydroxy-3,7,3',5'-Tetramethoxy-8-O-8'-Neolignan 4-[3-hydroxy-2-[1-(4-hydroxy-3-methoxyphenyl)-1-methoxybutan-2-yl]oxypropyl]-2,6-dimethoxyphenol CHEMBL1761708 54581322 NPC470095 C23H32O8 436.21 -2.0561 3.11 1.663 3 3 106.84 20 2 31 1 InChI=1S/C23H32O8/c1-6-18(23(30-5)15-7-8-17(25)19(12-15)27-2)31-16(13-24)9-14-10-20(28-3)22(26)21(11-14)29-4/h7-8,10-12,16,18,23-26H,6,9,13H2,1-5H3 RYIRLFCMHRNKFU-UHFFFAOYSA-N OCC(OC(C(c1ccc(c(c1)OC)O)OC)CC)Cc1cc(OC)c(c(c1)OC)O NPC273657 (-)-Thujaplicatintrimethyl Ether (3S,4S)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one CHEMBL469917 192827 UNPD70976 NPC273657 C21H24O7 388.15 -0.9639 3 1.971 2 2 94.45 12 3 28 0 InChI=1S/C21H24O7/c1-25-17-8-12(4-5-16(17)22)6-14-11-28-21(24)15(14)7-13-9-18(26-2)20(23)19(10-13)27-3/h4-5,8-10,14-15,22-23H,6-7,11H2,1-3H3/t14-,15+/m1/s1 XMLWGUKRPGLJGA-CABCVRRESA-N COc1cc(ccc1O)C[C@@H]1COC(=O)[C@H]1Cc1cc(OC)c(c(c1)OC)O NPC164697 (-)-Usnic Acid (9bS)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one CHEMBL461903 442614 ZINC000053007741 33045 NPC164697 C18H16O7 344.09 -1.202 2.67 0.819 4 3 121.13 9 3 25 0 InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1 WEYVVCKOOFYHRW-GOSISDBHSA-N CC(=O)C1=C(O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O NPC210354 (-)-Yatein (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one CHEMBL471067 442835 ZINC000001575142 5542 NPC210354 C22H24O7 400.15 -0.346 3.11 2.936 2 0 72.45 10 4 29 0 InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1 GMLDZDDTZKXJLU-JKSUJKDBSA-N COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC NPC474006 (+)-(20S)-20-(Dimethylamino)-16Alpha-Hydroxy-3-(3'alpha-Isopropyl)-La Ctam-5Alpha-Pregn-2-En-4-One (3R)-1-[(5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one CHEMBL458033 44584023 NPC474006 C29H46N2O3 470.35 0.3951 4.1 5.278 5 1 60.85 12 5 34 1 InChI=1S/C29H46N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h11,16-22,24-25,32H,8-10,12-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,24-,25-,28+,29-/m0/s1 UOUGFQVCCBWYHB-FDBJBNRWSA-N CN([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=C(C2=O)N1C[C@H](C1=O)C(C)C)C)C NPC474001 (+)-(20S)-20-(Dimethylamino)-3-(3'alpha-Isopropyl)-Lactam-5Alpha-Pregn-2-En-4-One (3R)-1-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one CHEMBL457817 44584022 NPC474001 C29H46N2O2 454.36 1.1614 4.21 6.73 4 0 40.62 11 5 33 1 InChI=1S/C29H46N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h13,17-24H,8-12,14-16H2,1-7H3/t18-,19-,20-,21+,22-,23-,24-,28+,29+/m0/s1 IVYPSBIZZDNZBC-JUFXZFBXSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=C(C2=O)N1C[C@H](C1=O)C(C)C)C)C NPC475427 (+)-(20S)-2Alpha-Hydroxy-20-(Dimethylamino)-3Beta-Phthalimido-5 Alpha-Pregnan-4Beta-Yl Acetate [(2R,3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate CHEMBL505436 44584025 NPC475427 C33H46N2O5 550.34 -0.272 4.32 7.299 7 1 87.15 12 6 40 1 InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3/t18-,22-,23+,24-,25-,26-,27+,28-,29+,32+,33+/m0/s1 YUUHBLRWEZLNID-WASWYHNUSA-N CC(=O)O[C@H]1[C@H]([C@H](O)C[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)N1C(=O)c2c(C1=O)cccc2 NPC473922 (+)-(20S)-3-(Benzoylamino)-20-(Dimethylamino)-5Alpha-Pregn-2-En-4Beta-Yl Acetate [(4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate CHEMBL455316 44584024 NPC473922 C32H46N2O3 506.35 1.2456 4.43 9.333 5 1 62.13 13 5 37 1 InChI=1S/C32H46N2O3/c1-20(34(5)6)24-14-15-25-23-12-13-27-29(37-21(2)35)28(33-30(36)22-10-8-7-9-11-22)17-19-32(27,4)26(23)16-18-31(24,25)3/h7-11,17,20,23-27,29H,12-16,18-19H2,1-6H3,(H,33,36)/t20-,23-,24+,25-,26-,27-,29+,31+,32+/m0/s1 LANJPWZPYVPLQZ-SKMXPDMESA-N CC(=O)O[C@H]1C(=CC[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)N=C(c1ccccc1)O NPC266197 (+)-(7''s,8S,8'r,8''r)-4,4''-Dihydroxy-3,3',3'',5'-Tetramethoxy-4',8''-Oxy-8,8'-Sesquineolignan-7''-Ol 4-[(2S,3R)-4-[4-[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL1812646 53344594 UNPD202048 NPC266197 C31H40O8 540.27 -0.8825 3.99 5.969 1 3 106.84 23 3 39 2 InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20+,30+/m0/s1 SXBVVAJDHDRCBF-YFKFKODSSA-N COc1cc(C[C@H]([C@H](Cc2ccc(c(c2)OC)O)C)C)cc(c1O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)C)OC NPC291101 (+)-(7''s,8S,8'r,8''s)-4,4''-Dihydroxy-3,3',3'',5'-Tetramethoxy-4',8''-Oxy-8,8'-Sesquineolignan-7''-Ol 4-[(2S,3R)-4-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL1812647 53344595 UNPD202049 NPC291101 C31H40O8 540.27 -0.8825 3.99 5.969 1 3 106.84 23 3 39 2 InChI=1S/C31H40O8/c1-18(12-21-8-10-24(32)26(14-21)35-4)19(2)13-22-15-28(37-6)31(29(16-22)38-7)39-20(3)30(34)23-9-11-25(33)27(17-23)36-5/h8-11,14-20,30,32-34H,12-13H2,1-7H3/t18-,19+,20-,30+/m0/s1 SXBVVAJDHDRCBF-RIDHQVKPSA-N COc1cc(C[C@H]([C@H](Cc2ccc(c(c2)OC)O)C)C)cc(c1O[C@H]([C@H](c1ccc(c(c1)OC)O)O)C)OC NPC28326 (+)-(R)-2-(4-Allyl-2,6-Dimethoxyphenoxy)-1-(3,4,5-Trimethoxyphenyl)Propan-1-One (2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propan-1-one CHEMBL3105536 76328342 UNPD211722 NPC28326 C23H28O7 416.18 0.246 3.22 3.513 1 0 72.45 17 2 30 1 InChI=1S/C23H28O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14H,1,9H2,2-7H3/t14-/m1/s1 JSSNQQJGEIXXRR-CQSZACIVSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H](C(=O)c1cc(OC)c(c(c1)OC)OC)C NPC244112 (+)-(S)-13Abeta-Isotylocrebrine (13aS)-3,4,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine CHEMBL520783 12304631 ZINC000038796306 NPC244112 C24H27NO4 393.19 -0.7348 3.55 3.006 1 0 40.16 8 5 29 0 InChI=1S/C24H27NO4/c1-26-20-8-7-15-16-10-14-6-5-9-25(14)13-19(16)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m0/s1 ZRGRTHUWZSWRSQ-AWEZNQCLSA-N COc1cc2c(cc1OC)c1CN3CCC[C@H]3Cc1c1c2c(OC)c(OC)cc1 NPC473451 (+)-3,3'-Bisdemethyltanegool 4-[(2S,3S,4R)-4-[(S)-(3,4-dihydroxyphenyl)-hydroxymethyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol CHEMBL436990 44423052 NPC473451 C18H20O7 348.12 -3.6057 2.67 0.486 3 6 130.61 10 3 25 1 InChI=1S/C18H20O7/c19-7-11-12(17(24)9-1-3-13(20)15(22)5-9)8-25-18(11)10-2-4-14(21)16(23)6-10/h1-6,11-12,17-24H,7-8H2/t11-,12+,17-,18-/m1/s1 XRDXBFUYROIFCX-FVEFGIFQSA-N OC[C@H]1[C@H](OC[C@@H]1[C@@H](c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O NPC308976 (+)-3,4,3',4'-Tetrahydroxy-9,7'alpha-Epoxylignano-7 Alpha,9'-Lactone (3S,3aS,6S,6aR)-3,6-bis(3,4-dihydroxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one CHEMBL227135 16681478 UNPD40324 NPC308976 C18H16O7 344.09 -2.6264 2.67 1.193 3 4 116.45 6 4 25 0 InChI=1S/C18H16O7/c19-11-3-1-8(5-13(11)21)16-10-7-24-17(15(10)18(23)25-16)9-2-4-12(20)14(22)6-9/h1-6,10,15-17,19-22H,7H2/t10-,15-,16+,17+/m0/s1 DFZNKMAEHVZMHR-YQMWTZAJSA-N O=C1O[C@@H]([C@@H]2[C@H]1[C@H](OC2)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O NPC307042 (+)-7-Acetylraphidecursinol B [(1R,2R)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(3,4,5-trimethoxyphenyl)propyl] acetate CHEMBL3104953 76317394 UNPD228580 NPC307042 C25H32O8 460.21 0.4849 3.33 4.03 2 0 81.68 20 2 33 1 InChI=1S/C25H32O8/c1-9-10-17-11-19(27-4)25(20(12-17)28-5)32-15(2)23(33-16(3)26)18-13-21(29-6)24(31-8)22(14-18)30-7/h9,11-15,23H,1,10H2,2-8H3/t15-,23+/m1/s1 ZFRZPRJLJSQUNP-CMJOXMDJSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)OC)OC(=O)C)C NPC281780 (+)-9'-Isovaleroxylariciresinol [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbutanoate CHEMBL1098920 46211187 UNPD229661 NPC281780 C25H32O7 444.21 -0.9799 3.44 3.766 3 2 94.45 16 3 32 0 InChI=1S/C25H32O7/c1-15(2)9-24(28)31-14-19-18(10-16-5-7-20(26)22(11-16)29-3)13-32-25(19)17-6-8-21(27)23(12-17)30-4/h5-8,11-12,15,18-19,25-27H,9-10,13-14H2,1-4H3/t18-,19-,25+/m0/s1 VOGRFGIBINTSKJ-XHNVNVPESA-N COc1cc(ccc1O)C[C@H]1CO[C@@H]([C@H]1COC(=O)CC(C)C)c1ccc(c(c1)OC)O NPC252402 (+)-9'-O-(E)-Feruloyl-5,5'-Dimethoxylariciresinol [(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL404050 44448269 UNPD60395 NPC252402 C32H36O11 596.23 -1.8422 3.77 2.859 3 3 142.37 21 4 43 1 InChI=1S/C32H36O11/c1-37-24-11-18(6-8-23(24)33)7-9-29(34)42-17-22-21(10-19-12-25(38-2)30(35)26(13-19)39-3)16-43-32(22)20-14-27(40-4)31(36)28(15-20)41-5/h6-9,11-15,21-22,32-33,35-36H,10,16-17H2,1-5H3/b9-7+/t21-,22-,32+/m0/s1 NTYDMYPTASSNQW-XMFFLOPHSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1COC(=O)/C=C/c1ccc(c(c1)OC)O)Cc1cc(OC)c(c(c1)OC)O NPC102934 (+)-9'-O-(Z)-Feruloyl-5,5'-Dimethoxylariciresinol [(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL255459 24800017 UNPD164373 NPC102934 C32H36O11 596.23 -1.8422 3.77 2.859 3 3 142.37 21 4 43 1 InChI=1S/C32H36O11/c1-37-24-11-18(6-8-23(24)33)7-9-29(34)42-17-22-21(10-19-12-25(38-2)30(35)26(13-19)39-3)16-43-32(22)20-14-27(40-4)31(36)28(15-20)41-5/h6-9,11-15,21-22,32-33,35-36H,10,16-17H2,1-5H3/b9-7-/t21-,22-,32+/m0/s1 NTYDMYPTASSNQW-WHGAHGNWSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1COC(=O)/C=C\c1ccc(c(c1)OC)O)Cc1cc(OC)c(c(c1)OC)O NPC225665 (+)-Abscisic Acid (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid CHEMBL288040 5280896 ZINC000004492870 NPC225665 C15H20O4 264.14 1.783 2.67 0.878 4 2 74.6 9 1 19 0 InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 JLIDBLDQVAYHNE-YKALOCIXSA-N OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C NPC279118 (+)-Alpha-Tocopheryl Succinate 4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid CHEMBL81421 20353 32829 NPC279118 C33H54O5 530.4 3.4925 4.54 11.048 3 1 72.83 26 2 38 2 InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1 IELOKBJPULMYRW-NJQVLOCASA-N C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)CCC(=O)O)C)CCC[C@@H](CCCC(C)C)C NPC181255 (+)-Anymol (2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol CHEMBL477832 1616126 ZINC000001849758 NPC181255 C15H26O 222.2 2.7502 3 4.085 1 1 20.23 9 1 16 0 InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m1/s1 RGZSQWQPBWRIAQ-HUUCEWRRSA-N CC(=CCC[C@]([C@H]1CCC(=CC1)C)(O)C)C NPC153007 (+)-Axillaridine A N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]benzamide CHEMBL335133 3004425 UNPD135904 NPC153007 C30H42N2O2 462.32 1.2748 4.32 8.646 4 1 52.9 10 5 34 1 InChI=1S/C30H42N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,29+,30+/m0/s1 ZMAOKPMWBVUQPK-IWDJEAQTSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC=C(C2=O)N=C(c1ccccc1)O)C)C NPC283343 (+)-Barringtogenol B [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,5,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate CHEMBL450240 21633166 UNPD51240 NPC283343 C35H56O6 572.41 1.9245 4.65 7.387 6 4 107.22 17 5 41 1 InChI=1S/C35H56O6/c1-10-20(2)29(40)41-28-27(39)35(19-36)22(17-30(28,3)4)21-11-12-24-32(7)15-14-25(37)31(5,6)23(32)13-16-33(24,8)34(21,9)18-26(35)38/h10-11,22-28,36-39H,12-19H2,1-9H3/b20-10-/t22-,23-,24+,25-,26+,27-,28-,32-,33+,34+,35-/m0/s1 SJSCBAFROHXGCX-MAVWQDHUSA-N C/C=C(\C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC1(C)C)C)/C NPC205797 (+)-Calanolide A CHEMBL267447 64972 UNPD153827 NPC205797 C22H26O5 370.18 0.2774 3.33 3.505 2 1 64.99 8 4 27 0 InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1 NIDRYBLTWYFCFV-FMTVUPSXSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@@H]([C@H](O1)C)C NPC241165 (+)-Calanolide B CHEMBL7121 65008 UNPD123609 NPC241165 C22H26O5 370.18 0.2774 3.33 3.505 2 1 64.99 8 4 27 0 InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m1/s1 NIDRYBLTWYFCFV-SEDUGSJDSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@H](O)[C@@H]([C@H](O1)C)C NPC142547 (+)-Chicanine 4-[(2S,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol CHEMBL3290511 53360432 ZINC000169348840 NPC142547 C20H22O5 342.15 -0.8029 3.11 3.376 1 1 57.15 7 4 25 0 InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12+,19+,20+/m1/s1 JPDORDSJPIKURD-JJWOIWCPSA-N COc1cc(ccc1O)[C@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc2c(c1)OCO2 NPC32626 (+)-Chicoricacid (2R,3S)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid CHEMBL397730 6450976 ZINC000008618462 30766 NPC32626 C22H18O12 474.08 -2.095 2.56 1.684 8 6 208.12 17 2 34 2 InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20+ YDDGKXBLOXEEMN-XAKUNQSDSA-N O=C(O[C@H]([C@@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC471909 (+)-Cis-(3's,4's)-Diisobutyrylkhellactone [(9S,10S)-8,8-dimethyl-9-(2-methylpropanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate CHEMBL3290962 86298516 NPC471909 C22H26O7 402.17 1.8956 3.11 3.635 5 0 88.13 12 3 29 0 InChI=1S/C22H26O7/c1-11(2)20(24)27-18-16-14(9-7-13-8-10-15(23)26-17(13)16)29-22(5,6)19(18)28-21(25)12(3)4/h7-12,18-19H,1-6H3/t18-,19-/m0/s1 CIVSJMYWHIZNJZ-OALUTQOASA-N O=C(C(C)C)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)C(C)C)(C)C NPC153818 (+)-Cis-Methylkellactone (9R,10R)-9-hydroxy-10-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one CHEMBL463444 44567006 ZINC000040866680 NPC153818 C15H16O5 276.1 0.0971 2.56 1.582 3 1 64.99 5 3 20 0 InChI=1S/C15H16O5/c1-15(2)14(17)13(18-3)11-9(20-15)6-4-8-5-7-10(16)19-12(8)11/h4-7,13-14,17H,1-3H3/t13-,14-/m1/s1 MDDPVXHWOABQJQ-ZIAGYGMSSA-N CO[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C NPC150026 (+)-Conocarpan 4-[(2R,3R)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol CHEMBL2147421 10999992 ZINC000013407126 NPC150026 C18H18O2 266.13 0.3759 3.22 5.462 0 1 29.46 5 3 20 1 InChI=1S/C18H18O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-12,18-19H,1-2H3/b4-3+/t12-,18-/m1/s1 GXJSAHXNLJFDPO-CGBXWHSCSA-N C/C=C/c1ccc2c(c1)[C@@H](C)[C@@H](O2)c1ccc(cc1)O NPC6597 (+)-Curcuphenol 5-methyl-2-[(2S)-6-methylhept-5-en-2-yl]phenol CHEMBL451860 156118 UNPD30089 NPC6597 C15H22O 218.17 2.3825 3 5.483 0 1 20.23 9 1 16 1 InChI=1S/C15H22O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,8-10,13,16H,5,7H2,1-4H3/t13-/m0/s1 BTXSROVNGICYFE-ZDUSSCGKSA-N CC(=CCC[C@@H](c1ccc(cc1O)C)C)C NPC10737 (+)-Dehydrodiconiferyl Alcohol 4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol CHEMBL406378 11824478 UNPD193879 27499 NPC10737 C20H22O6 358.14 -1.5041 3 1.561 2 3 88.38 11 3 26 0 InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 KUSXBOZNRPQEON-LNFBDUAVSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O NPC261619 (+)-Epicatechin (2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL129482 182232 ZINC000000119978 26944 NPC261619 C15H14O6 290.08 -2.494 2.45 0.406 1 5 110.38 6 3 21 0 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1 PFTAWBLQPZVEMU-ZFWWWQNUSA-N Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O NPC9743 (+)-Epitaxifolin (2S,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one CHEMBL9249 443758 ZINC000000105076 40771 NPC9743 C15H12O7 304.06 -2.9269 2.34 0.028 2 5 127.45 6 3 22 0 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1 CXQWRCVTCMQVQX-GJZGRUSLSA-N Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O NPC210674 (+)-Erythro-(7S,8R)-Delta8'-7-Acetoxy-3,4,3',5'-Tetramethoxy-8-O-4'-Neolignan [(1S,2R)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate CHEMBL1909927 38347541 ZINC000031156147 NPC210674 C24H30O7 430.2 0.5367 3.33 4.474 2 0 72.45 18 2 31 1 InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3/t15-,23-/m1/s1 SITDJJDXDVFCAP-IQMFZBJNSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)OC)OC(=O)C)C NPC34902 (+)-Eudesmin (3S,3aR,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan CHEMBL519099 73117 ZINC000001668160 17400 NPC34902 C22H26O6 386.17 -1.2052 3.22 2.722 2 0 55.38 10 4 28 0 InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1 PEUUVVGQIVMSAW-RZTYQLBFSA-N COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)OC NPC129570 (+)-Fragransin A2 4-[(2S,3S,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol CHEMBL3609611 13870571 ZINC000006066913 NPC129570 C20H24O5 344.16 -1.0123 3.11 2.93 1 2 68.15 10 3 25 0 InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1 GMXMKSFJQLFOSO-HIGYNYDNSA-N COc1cc(ccc1O)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)O NPC91820 (+)-Goniobutenolide A (5Z)-5-[(2S,3R)-2,3-dihydroxy-3-phenylpropylidene]furan-2-one CHEMBL3774532 10998863 UNPD156645 NPC91820 C13H12O4 232.07 -0.7304 2.45 2.289 4 2 66.76 5 2 17 0 InChI=1S/C13H12O4/c14-11(8-10-6-7-12(15)17-10)13(16)9-4-2-1-3-5-9/h1-8,11,13-14,16H/b10-8-/t11-,13+/m0/s1 XDLSRIVPCBODNQ-RJSMLTLRSA-N O[C@H]([C@@H](c1ccccc1)O)/C=C\1/C=CC(=O)O1 NPC210531 (+)-Goniofufurone (2R,3S,3aR,6aR)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one CHEMBL1171386 11096987 UNPD4034 NPC210531 C13H14O5 250.08 -1.383 2.34 1.565 5 2 75.99 4 3 18 0 InChI=1S/C13H14O5/c14-9-6-8-12(18-9)11(16)13(17-8)10(15)7-4-2-1-3-5-7/h1-5,8,10-13,15-16H,6H2/t8-,10-,11-,12+,13-/m1/s1 OGSSCWFZICJOMO-ZGYLKHSLSA-N O=C1C[C@@H]2[C@H](O1)[C@H]([C@H](O2)[C@@H](c1ccccc1)O)O NPC170170 (+)-Higenamine (1R)-1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol CHEMBL501778 440988 ZINC000000896041 23264 NPC170170 C16H17NO3 271.12 -1.5221 2.78 2.146 1 4 72.72 5 3 20 0 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m1/s1 WZRCQWQRFZITDX-CQSZACIVSA-N Oc1ccc(cc1)C[C@H]1NCCc2c1cc(O)c(c2)O NPC272619 (+)-Isolariciresinol 3Alpha-O-Beta-D-Glucopyranoside (2R,3R,4S,5S,6R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL459617 44560003 ZINC000044362063 NPC272619 C26H34O11 522.21 -3.961 3.11 -0.047 7 7 178.53 17 4 37 1 InChI=1S/C26H34O11/c1-34-19-6-12(3-4-17(19)29)22-15-8-18(30)20(35-2)7-13(15)5-14(9-27)16(22)11-36-26-25(33)24(32)23(31)21(10-28)37-26/h3-4,6-8,14,16,21-33H,5,9-11H2,1-2H3/t14-,16-,21-,22-,23-,24+,25-,26-/m1/s1 AHYOMNWKYGMYMB-PBJGOBETSA-N OC[C@H]1Cc2cc(OC)c(cc2[C@H]([C@@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O NPC227002 (+)-Isootobaphenol 4-[(5S,6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]-2-methoxyphenol CHEMBL428239 44447181 UNPD115470 NPC227002 C20H22O4 326.15 -0.2283 3.22 5.037 0 1 47.92 6 4 24 1 InChI=1S/C20H22O4/c1-11-6-14-8-18-19(24-10-23-18)9-15(14)20(12(11)2)13-4-5-16(21)17(7-13)22-3/h4-5,7-9,11-12,20-21H,6,10H2,1-3H3/t11-,12+,20+/m1/s1 ZTNZPWXCSNAVLW-JGRMJRGVSA-N COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)Cc2c1cc1OCOc1c2 NPC206882 (+)-Lariciresinol Dimethyl Ether [(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol CHEMBL1760590 181325 UNPD5948 NPC206882 C22H28O6 388.19 -1.1398 3.22 2.734 2 1 66.38 13 3 28 0 InChI=1S/C22H28O6/c1-24-18-7-5-14(10-20(18)26-3)9-16-13-28-22(17(16)12-23)15-6-8-19(25-2)21(11-15)27-4/h5-8,10-11,16-17,22-23H,9,12-13H2,1-4H3/t16-,17-,22+/m0/s1 AYWPHVUFQNWITL-PNLZDCPESA-N OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)OC)Cc1ccc(c(c1)OC)OC NPC224543 (+)-Lomatin (9R)-9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one CHEMBL503137 759302 ZINC000000225579 11832 NPC224543 C14H14O4 246.09 0.2617 2.56 2.093 2 1 55.76 3 3 18 0 InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3/t11-/m1/s1 UJSHBYQGQRPVNO-LLVKDONJSA-N O=c1ccc2c(o1)c1C[C@@H](O)C(Oc1cc2)(C)C NPC230124 (+)-Lyoniresinol (6R,7R,8S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol CHEMBL455365 11711453 ZINC000005410561 32540 NPC230124 C22H28O8 420.18 -2.3177 3 0.173 2 4 117.84 15 3 30 0 InChI=1S/C22H28O8/c1-27-15-7-12(8-16(28-2)20(15)25)18-14(10-24)13(9-23)5-11-6-17(29-3)21(26)22(30-4)19(11)18/h6-8,13-14,18,23-26H,5,9-10H2,1-4H3/t13-,14-,18+/m0/s1 ZDVZKBOFCHOPLM-SUNYJGFJSA-N OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO)c1cc(OC)c(c(c1)OC)O)OC)O NPC11422 (+)-Maackiain CHEMBL445279 161298 ZINC000001620281 NPC11422 C16H12O5 284.07 -1.4161 2.67 1.797 0 1 57.15 1 5 21 0 InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1 HUKSJTUUSUGIDC-BDJLRTHQSA-N Oc1ccc2c(c1)OC[C@H]1[C@@H]2Oc2c1cc1c(c2)OCO1 NPC82862 (+)-Magnolin (3S,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan CHEMBL519926 169234 UNPD89373 NPC82862 C23H28O7 416.18 -1.257 3.22 2.278 2 0 64.61 12 4 30 0 InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21+,22+/m0/s1 MFIHSKBTNZNJIK-RZTYQLBFSA-N COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC NPC70259 (+)-Mahanimbicine 3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole CHEMBL2323762 4072580 31476 NPC70259 C23H25NO 331.19 2.7573 3.77 6.343 1 1 25.02 7 4 25 1 InChI=1S/C23H25NO/c1-15(2)6-5-12-23(4)13-11-18-21(25-23)10-8-17-19-14-16(3)7-9-20(19)24-22(17)18/h6-11,13-14,24H,5,12H2,1-4H3 YZBKHDJPIAYXQH-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)ccc1c2[nH]c2c1cc(cc2)C)C NPC47283 (+)-Medicarpin (6aS,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol CHEMBL413297 73067 ZINC000000901109 40640 NPC47283 C16H14O4 270.09 -1.1652 2.78 2.314 0 1 47.92 3 4 20 0 InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 NSRJSISNDPOJOP-CZUORRHYSA-N COc1ccc2c(c1)O[C@H]1[C@@H]2COc2c1ccc(c2)O NPC126409 (+)-Medioresinol 4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol CHEMBL376507 181681 ZINC000005665084 NPC126409 C21H24O7 388.15 -2.074 3 1.24 2 2 86.61 10 4 28 0 InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21+/m0/s1 VJOBNGRIBLNUKN-BMHXQBNDSA-N COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O NPC17326 (+)-Miliusane I (1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione CHEMBL381302 11493762 UNPD60530 NPC17326 C19H28O5 336.19 1.5324 3 1.593 5 1 72.83 10 2 24 0 InChI=1S/C19H28O5/c1-12(2)6-5-7-13(3)8-17-19(11-18(22)24-17)10-14(20)15(23-4)9-16(19)21/h6,8,14-15,17,20H,5,7,9-11H2,1-4H3/b13-8+/t14-,15+,17+,19-/m0/s1 RNXGMPDMYPADJI-JJRQFJOQSA-N CO[C@@H]1CC(=O)[C@]2(C[C@@H]1O)CC(=O)O[C@@H]2/C=C(/CCC=C(C)C)\C NPC134454 (+)-Miliusane Ii (1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-8-methoxy-2-oxaspiro[4.5]decane-3,6-dione CHEMBL425038 11652942 UNPD102662 NPC134454 C19H28O5 336.19 1.5324 3 1.593 5 1 72.83 10 2 24 0 InChI=1S/C19H28O5/c1-12(2)6-5-7-13(3)8-17-19(11-18(22)24-17)10-14(20)15(23-4)9-16(19)21/h6,8,14-15,17,20H,5,7,9-11H2,1-4H3/b13-8+/t14-,15-,17+,19-/m0/s1 RNXGMPDMYPADJI-UUZSYRILSA-N CO[C@H]1CC(=O)[C@]2(C[C@@H]1O)CC(=O)O[C@@H]2/C=C(/CCC=C(C)C)\C NPC21302 (+)-Miliusane Iii (1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8,9-dihydroxy-2-oxaspiro[4.5]decane-3,6-dione CHEMBL381859 11666935 UNPD138813 NPC21302 C18H26O5 322.18 1.1239 2.89 1.503 5 2 83.83 9 2 23 0 InChI=1S/C18H26O5/c1-11(2)5-4-6-12(3)7-16-18(10-17(22)23-16)9-14(20)13(19)8-15(18)21/h5,7,13-14,16,19-20H,4,6,8-10H2,1-3H3/b12-7+/t13-,14+,16-,18+/m1/s1 UPYNJRPEKOAWTJ-LDNVJGTESA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)[C@@H](CC2=O)O)/CCC=C(C)C NPC11396 (+)-Miliusane Iv (1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8,9-dihydroxy-2-oxaspiro[4.5]decane-3,6-dione CHEMBL383650 11638372 UNPD163983 NPC11396 C18H26O5 322.18 1.1239 2.89 1.503 5 2 83.83 9 2 23 0 InChI=1S/C18H26O5/c1-11(2)5-4-6-12(3)7-16-18(10-17(22)23-16)9-14(20)13(19)8-15(18)21/h5,7,13-14,16,19-20H,4,6,8-10H2,1-3H3/b12-7+/t13-,14-,16+,18-/m0/s1 UPYNJRPEKOAWTJ-IIDOJOHISA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)[C@H](CC2=O)O)/CCC=C(C)C NPC52923 (+)-Miliusane Ix [(1R,5S,6R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-6-hydroxy-3-oxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate CHEMBL380413 11552004 UNPD114179 NPC52923 C20H28O5 348.19 2.1998 3.11 3.467 5 1 72.83 11 2 25 0 InChI=1S/C20H28O5/c1-13(2)6-5-7-14(3)10-18-20(12-19(23)25-18)11-16(24-15(4)21)8-9-17(20)22/h6,8-10,16-18,22H,5,7,11-12H2,1-4H3/b14-10+/t16-,17-,18-,20+/m1/s1 NKLDAIQKFGVGAV-ZXSMNVAJSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=C[C@H]2O)OC(=O)C)/CCC=C(C)C NPC207641 (+)-Miliusane Vi [(1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate CHEMBL201741 11559903 UNPD48868 NPC207641 C21H30O6 378.2 1.9115 3.11 2.333 6 0 78.9 12 2 27 0 InChI=1S/C21H30O6/c1-13(2)7-6-8-14(3)9-19-21(12-20(24)27-19)11-17(26-15(4)22)16(25-5)10-18(21)23/h7,9,16-17,19H,6,8,10-12H2,1-5H3/b14-9+/t16-,17+,19-,21+/m1/s1 YGWPHAWAXUILGD-QZOSWBQSSA-N CO[C@@H]1CC(=O)[C@]2(C[C@@H]1OC(=O)C)CC(=O)O[C@@H]2/C=C(/CCC=C(C)C)\C NPC233437 (+)-Miliusane Vii [(1R,5R,8S,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-8-methoxy-3,6-dioxo-2-oxaspiro[4.5]decan-9-yl] acetate CHEMBL201123 11675276 UNPD136207 NPC233437 C21H30O6 378.2 1.9115 3.11 2.333 6 0 78.9 12 2 27 0 InChI=1S/C21H30O6/c1-13(2)7-6-8-14(3)9-19-21(12-20(24)27-19)11-17(26-15(4)22)16(25-5)10-18(21)23/h7,9,16-17,19H,6,8,10-12H2,1-5H3/b14-9+/t16-,17-,19+,21-/m0/s1 YGWPHAWAXUILGD-SEAGZFCKSA-N CO[C@H]1CC(=O)[C@]2(C[C@@H]1OC(=O)C)CC(=O)O[C@@H]2/C=C(/CCC=C(C)C)\C NPC275507 (+)-Miliusane Viii (1R,5R)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-2-oxaspiro[4.5]dec-7-ene-3,6,9-trione CHEMBL201579 11681021 UNPD49674 NPC275507 C18H22O4 302.15 2.0735 3 1.983 4 0 60.44 7 2 22 0 InChI=1S/C18H22O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20/h5,7-9,16H,4,6,10-11H2,1-3H3/b13-9+/t16-,18+/m1/s1 NCOZLBGVSVAXKL-MKPVWWQNSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21CC(=O)C=CC2=O)/CCC=C(C)C NPC214694 (+)-Miliusane X/Xi (1R,5R,9S)-1-[(E)-4-[(2R)-3,3-dimethyloxiran-2-yl]-2-methylbut-1-enyl]-9-hydroxy-2-oxaspiro[4.5]dec-7-ene-3,6-dione CHEMBL383534 44406805 UNPD79716 NPC214694 C18H24O5 320.16 0.2507 2.89 0.925 5 1 76.13 8 3 23 0 InChI=1S/C18H24O5/c1-11(4-7-14-17(2,3)23-14)8-15-18(10-16(21)22-15)9-12(19)5-6-13(18)20/h5-6,8,12,14-15,19H,4,7,9-10H2,1-3H3/b11-8+/t12-,14-,15-,18+/m1/s1 GCVCABITQZXKTC-UWCXWJFBSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)C=CC2=O)/CC[C@H]1OC1(C)C NPC78008 (+)-Miliusane Xii/Xiii [(1R,5R,9S)-1-[(E)-4-[(2R)-3,3-dimethyloxiran-2-yl]-2-methylbut-1-enyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate CHEMBL197594 44406800 UNPD82912 NPC78008 C20H26O6 362.17 0.6298 3 1.665 6 0 82.2 10 3 26 0 InChI=1S/C20H26O6/c1-12(5-8-16-19(3,4)26-16)9-17-20(11-18(23)25-17)10-14(24-13(2)21)6-7-15(20)22/h6-7,9,14,16-17H,5,8,10-11H2,1-4H3/b12-9+/t14-,16-,17-,20+/m1/s1 UXCNIXRKYHKHIF-VLADIYONSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/CC[C@H]1OC1(C)C NPC473455 (+)-Miliusane Xiv/Xv [(1R,5R,9S)-1-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate CHEMBL437511 11667673 NPC473455 C20H26O6 362.17 0.8834 3 1.011 6 1 89.9 11 2 26 0 InChI=1S/C20H26O6/c1-12(2)16(22)7-5-13(3)9-18-20(11-19(24)26-18)10-15(25-14(4)21)6-8-17(20)23/h6,8-9,15-16,18,22H,1,5,7,10-11H2,2-4H3/b13-9+/t15-,16?,18-,20+/m1/s1 UPJWEYWAFSPGPI-AASRCKSBSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/CCC(C(=C)C)O NPC155873 (+)-Miliusane Xvi [(1R,5R,9S)-1-[(1E)-2,6-dimethyl-5-oxohepta-1,6-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate CHEMBL381737 11653392 UNPD9938 NPC155873 C20H24O6 360.16 1.4531 3 1.068 6 0 86.74 10 2 26 0 InChI=1S/C20H24O6/c1-12(2)16(22)7-5-13(3)9-18-20(11-19(24)26-18)10-15(25-14(4)21)6-8-17(20)23/h6,8-9,15,18H,1,5,7,10-11H2,2-4H3/b13-9+/t15-,18-,20+/m1/s1 LMLJUECRBQYQEU-BIPLCGTOSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/CCC(=O)C(=C)C NPC153570 (+)-Miliusane Xvii [(1R,5R,9S)-1-[(1E,4E)-6-hydroxy-2,6-dimethylhepta-1,4-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate CHEMBL201637 11581316 UNPD125478 NPC153570 C20H26O6 362.17 1.3886 3 1.52 6 1 89.9 11 2 26 0 InChI=1S/C20H26O6/c1-13(6-5-9-19(3,4)24)10-17-20(12-18(23)26-17)11-15(25-14(2)21)7-8-16(20)22/h5,7-10,15,17,24H,6,11-12H2,1-4H3/b9-5+,13-10+/t15-,17-,20+/m1/s1 MHMOARXJSCYNTK-NATDQCLFSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/C/C=C/C(O)(C)C NPC219966 (+)-Miliusane Xviii methyl 2-[(1R,5S)-5-hydroxy-1-[(1R,2E)-1-hydroxy-3,7-dimethylocta-2,6-dienyl]-2-oxocyclohex-3-en-1-yl]acetate CHEMBL2448545 44406789 UNPD159092 NPC219966 C19H28O5 336.19 1.6029 3 2.186 5 2 83.83 14 1 24 0 InChI=1S/C19H28O5/c1-13(2)6-5-7-14(3)10-17(22)19(12-18(23)24-4)11-15(20)8-9-16(19)21/h6,8-10,15,17,20,22H,5,7,11-12H2,1-4H3/b14-10+/t15-,17-,19+/m1/s1 LRHXPNHCPURRDF-OROLVADBSA-N COC(=O)C[C@]1(C[C@H](O)C=CC1=O)[C@@H](/C=C(/CCC=C(C)C)\C)O NPC163615 (+)-Miliusate [(1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-3,6-dioxo-2-oxaspiro[4.5]dec-7-en-9-yl] acetate CHEMBL440759 44406792 UNPD118304 NPC163615 C20H26O5 346.18 2.34 3.11 2.996 5 0 69.67 10 2 25 0 InChI=1S/C20H26O5/c1-13(2)6-5-7-14(3)10-18-20(12-19(23)25-18)11-16(24-15(4)21)8-9-17(20)22/h6,8-10,16,18H,5,7,11-12H2,1-4H3/b14-10+/t16-,18-,20+/m1/s1 PXCPYWFVMWHLIE-KXVBPSPBSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@@H](C=CC2=O)OC(=O)C)/CCC=C(C)C NPC87306 (+)-Miliusol (1R,5R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-2-oxaspiro[4.5]dec-7-ene-3,6-dione CHEMBL382849 11956143 ZINC000028567761 14844 NPC87306 C18H24O4 304.17 1.9609 3 2.256 4 1 63.6 8 2 22 0 InChI=1S/C18H24O4/c1-12(2)5-4-6-13(3)9-16-18(11-17(21)22-16)10-14(19)7-8-15(18)20/h5,7-9,14,16,19H,4,6,10-11H2,1-3H3/b13-9+/t14-,16-,18+/m1/s1 LZYGZWJAFQLDDH-FWDDYHNSSA-N C/C(=C\[C@H]1OC(=O)C[C@@]21C[C@H](O)C=CC2=O)/CCC=C(C)C NPC90150 (+)-Pachysamine B N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3-dimethylbut-2-enamide CHEMBL464782 12313879 UNPD133871 NPC90150 C29H50N2O 442.39 2.0132 4.32 8.197 3 0 23.55 13 4 32 1 InChI=1S/C29H50N2O/c1-19(2)17-27(32)31(8)22-13-15-28(4)21(18-22)9-10-23-25-12-11-24(20(3)30(6)7)29(25,5)16-14-26(23)28/h17,20-26H,9-16,18H2,1-8H3/t20-,21-,22+,23-,24+,25-,26-,28-,29+/m0/s1 AMPGFGUJCWGBEW-BXEZMNAOSA-N CC(=CC(=O)N([C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)C)C NPC268763 (+)-Pentazocine CHEMBL60542 12259685 NPC268763 C19H27NO 285.21 1.8055 3.33 4.091 1 1 23.47 7 3 21 0 InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1 VOKSWYLNZZRQPF-CCKFTAQKSA-N CC(=CCN1CC[C@]2([C@@H]([C@@H]1Cc1c2cc(cc1)O)C)C)C NPC40432 (+)-Pinoresinol 4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol CHEMBL267963 12309636 ZINC000001667643 NPC40432 C20H22O6 358.14 -2.0222 3 1.684 2 2 77.38 8 4 26 0 InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m1/s1 HGXBRUKMWQGOIE-NSMLZSOPSA-N COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)O NPC283331 (+)-Rutamarin 2-[(2S)-6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl acetate CHEMBL3577084 442148 UNPD90490 19070 NPC283331 C21H24O5 356.16 2.1736 3.22 5.216 3 0 61.83 10 3 26 1 InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3/t18-/m0/s1 AWMHMGFGCLBSAY-SFHVURJKSA-N C=CC(c1cc2cc3C[C@H](Oc3cc2oc1=O)C(OC(=O)C)(C)C)(C)C NPC85488 (+)-Secoisolariciresinol (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol CHEMBL368347 65373 UNPD24219 NPC85488 C20H26O6 362.17 -1.8914 3 1.708 2 4 99.38 15 2 26 0 InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 PUETUDUXMCLALY-HOTGVXAUSA-N OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)CO)Cc1ccc(c(c1)OC)O NPC113680 (+)-Secoisolariciresinoldiglucoside (2R,3R,4S,5S,6R)-2-[(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL2391148 72189390 ZINC000095831725 NPC113680 C32H46O16 686.28 -5.3852 3.22 -0.508 12 10 257.68 27 4 48 3 InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23-,24-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1 SBVBJPHMDABKJV-NNSPVXBOSA-N OC[C@H]1O[C@@H](OC[C@H]([C@H](Cc2ccc(c(c2)OC)O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC87725 (+)-Simulanol 4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol CHEMBL1761711 52918181 UNPD143324 NPC87725 C21H24O7 388.15 -1.5559 3 1.117 2 3 97.61 13 3 28 0 InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+/t15-,20+/m0/s1 SGRRPSBKBJVKJE-BMSLLPBFSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1cc(OC)c(c(c1)OC)O NPC473962 (+)-Spiropachysine (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one CHEMBL456512 209254 NPC473962 C31H46N2O 462.36 0.6796 4.54 9.327 3 0 23.55 8 6 34 1 InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21-,22-,24+,25-,26-,29-,30+,31+/m0/s1 SLGWGPQWJRVPAD-PZOAWPBASA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@]1(C2)N(C)C(=O)c2c1cccc2)C)C NPC2413 (+)-Stepholidine (13aR)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol CHEMBL2334890 12442999 ZINC000022066525 NPC2413 C19H21NO4 327.15 -0.7202 3 1.51 1 2 62.16 6 4 24 0 InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m1/s1 JKPISQIIWUONPB-OAHLLOKOSA-N COc1cc2CCN3[C@@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)O NPC246162 (+)-Taxifolin (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one CHEMBL66 439533 ZINC000100018343 40757 NPC246162 C15H12O7 304.06 -2.9269 2.34 0.028 2 5 127.45 6 3 22 0 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 CXQWRCVTCMQVQX-LSDHHAIUSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](C(=O)c2c(c1)O)O NPC471286 (+)-Tephrosone (E)-1-[(1R,3aS,8bR)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-one CHEMBL2408954 73352153 NPC471286 C21H20O5 352.13 -0.7617 3.22 4.991 3 2 75.99 7 4 26 0 InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m1/s1 BIKNREOOENVYGF-DJEMMMCISA-N O[C@@H]1[C@@H]2[C@H](OC1(C)C)Oc1c2c(O)c(cc1)C(=O)/C=C/c1ccccc1 NPC160991 (+)-Threo-Guaiacylglycerol-Beta-O-4'-Sinapyl Ether (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]propane-1,3-diol CHEMBL2268766 76326750 UNPD68065 NPC160991 C21H26O8 406.16 -1.7605 2.89 0.734 3 4 117.84 17 2 29 0 InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20-/m1/s1 JVQPMSYMHZSFNV-WEPWYQGCSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO NPC82920 (+)-Usnic Acid (9bR)-2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one CHEMBL367881 478125 UNPD168432 NPC82920 C18H16O7 344.09 -1.202 2.67 0.819 4 3 121.13 9 3 25 0 InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1 WEYVVCKOOFYHRW-SFHVURJKSA-N CC(=O)C1=C(O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O NPC215451 (+)-Ventiloquinone L Methyl Ether (1R,3S)-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione CHEMBL594259 11822781 UNPD82301 NPC215451 C17H18O5 302.12 -0.6445 2.78 1.1 3 0 61.83 6 3 22 0 InChI=1S/C17H18O5/c1-8-5-11-14(9(2)22-8)17(19)15-12(16(11)18)6-10(20-3)7-13(15)21-4/h6-9H,5H2,1-4H3/t8-,9+/m0/s1 ZFNNECVFPZCUIB-DTWKUNHWSA-N COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C1)C NPC6702 (+)-Vitisin C 5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol CHEMBL442911 16145527 ZINC000150365415 NPC6702 C56H42O12 906.27 -4.6811 6.3 9.22 0 9 209.76 17 11 68 2 InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52+,54+,55+,56-/m0/s1 WZKKRZSJTLGPHH-WHSOPTDBSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O NPC54321 (+)-Yangambin (3S,3aR,6S,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan CHEMBL454592 443028 ZINC000004098936 NPC54321 C24H30O8 446.19 -1.3088 3.22 1.834 2 0 73.84 14 4 32 0 InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1 HRLFUIXSXUASEX-RZTYQLBFSA-N COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC NPC110699 (+/-)-1,4-O-Diferuloyl-Secoisolariciresionol [(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL447988 10439806 ZINC000049841246 42639 NPC110699 C40H42O12 714.27 -1.455 4.54 5.81 4 4 170.44 27 4 52 2 InChI=1S/C40H42O12/c1-47-35-19-25(5-11-31(35)41)9-15-39(45)51-23-29(17-27-7-13-33(43)37(21-27)49-3)30(18-28-8-14-34(44)38(22-28)50-4)24-52-40(46)16-10-26-6-12-32(42)36(20-26)48-2/h5-16,19-22,29-30,41-44H,17-18,23-24H2,1-4H3/b15-9+,16-10+/t29-,30-/m0/s1 MOFDLYLEJWQRHD-KYHQCPCQSA-N COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O NPC316769 (+/-)-1-[2,4-Dihydroxy-3-(3-Hydroxy-2-Methoxy-3-Methylbutyl)-6-Methoxyphenyl]-3-(4-Hydroxyphenyl)Propenone (E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methoxy-3-methylbutyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL481442 11258152 NPC316769 C22H26O7 402.17 -1.2414 3.11 2.382 3 4 116.45 16 2 29 0 InChI=1S/C22H26O7/c1-22(2,29-4)19(26)11-15-17(25)12-18(28-3)20(21(15)27)16(24)10-7-13-5-8-14(23)9-6-13/h5-10,12,19,23,25-27H,11H2,1-4H3/b10-7+ YXGBQKBRCDLZMP-JXMROGBWSA-N COC(C(Cc1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)OC)O)(C)C NPC470550 (+/-)-2-(2-Oxoindolin-3-Yl)Acetamide 2-(2-oxo-1,3-dihydroindol-3-yl)acetamide CHEMBL2063292 60156064 NPC470550 C10H10N2O2 190.07 -0.2731 2.12 1.965 4 3 76.67 4 2 14 0 InChI=1S/C10H10N2O2/c11-9(13)5-7-6-3-1-2-4-8(6)12-10(7)14/h1-4,7H,5H2,(H2,11,13)(H,12,14) YLXMGRTUPUJSOT-UHFFFAOYSA-N OC(=N)CC1C(=Nc2c1cccc2)O NPC476254 (+/-)-3''-Hydroxy-Delta(4'',5'')-Cannabichromene 2-(3-hydroxy-4-methylpent-4-enyl)-2-methyl-7-pentylchromen-5-ol CHEMBL558682 44139613 NPC476254 C21H30O3 330.22 -0.1315 3.44 5.022 1 2 49.69 13 2 24 1 InChI=1S/C21H30O3/c1-5-6-7-8-16-13-19(23)17-9-11-21(4,24-20(17)14-16)12-10-18(22)15(2)3/h9,11,13-14,18,22-23H,2,5-8,10,12H2,1,3-4H3 IDJFUDPWCZNLTI-UHFFFAOYSA-N CCCCCc1cc2OC(C)(CCC(C(=C)C)O)C=Cc2c(c1)O NPC476171 (+/-)-4-Acetoxycannabichromene [5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-8-yl] acetate CHEMBL550550 44139609 NPC476171 C23H32O4 372.23 1.2439 3.55 6.151 1 1 55.76 15 2 27 1 InChI=1S/C23H32O4/c1-6-7-8-11-18-15-20(25)19-12-14-23(5,13-9-10-16(2)3)27-22(19)21(18)26-17(4)24/h10,12,14-15,25H,6-9,11,13H2,1-5H3 ZIPSGGAAGYQIFR-UHFFFAOYSA-N CCCCCc1cc(O)c2c(c1OC(=O)C)OC(C=C2)(C)CCC=C(C)C NPC253883 (+/-)-Antofine 2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine CHEMBL244969 5316514 5054 NPC253883 C23H25NO3 363.18 -0.683 3.55 3.45 1 0 30.93 6 5 27 0 InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3 NCVWJDISIZHFQS-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCCC2C1)OC NPC474444 (+/-)-Balanophonin (E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal CHEMBL468666 14274764 NPC474444 C20H20O6 356.13 -1.3545 3 1.738 2 2 85.22 10 3 26 0 InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+ GWCSSLSMGCFIFR-ONEGZZNKSA-N O=C/C=C/c1cc2c(c(c1)OC)OC(C2CO)c1ccc(c(c1)OC)O NPC328102 (+/-)-Furowanin B 3-(3,4-dihydroxyphenyl)-5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one CHEMBL491885 11655056 NPC328102 C25H26O7 438.17 -0.1785 3.44 3.009 2 4 116.45 12 4 32 0 InChI=1S/C25H26O7/c1-12(2)5-7-14-21(28)20-22(29)16(13-6-8-17(26)18(27)9-13)11-31-24(20)15-10-19(25(3,4)30)32-23(14)15/h5-6,8-9,11,19,26-28,30H,7,10H2,1-4H3 YOKJEIDBLPWOSL-UHFFFAOYSA-N CC(=CCc1c2OC(Cc2c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C(O)(C)C)C NPC76372 (+/-)Galabranin 5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one CHEMBL488888 3144815 25701 NPC76372 C20H20O4 324.14 0.5233 3.22 3.963 1 2 66.76 7 3 24 0 InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3 DAWSYIQAGQMLFS-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1OC(CC2=O)c1ccccc1)O)C NPC324436 (+/-)Leachianone G 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL1783937 11810419 NPC324436 C20H20O6 356.13 -0.3973 3 1.404 1 4 107.22 9 3 26 0 InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3 VBOYLFNGTSLAAZ-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1OC(CC2=O)c1ccc(cc1O)O)O)C NPC324233 (+/-)-Millewanin H 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL523654 11597321 NPC324233 C25H26O7 438.17 0.0751 3.44 2.355 2 5 127.45 14 3 32 0 InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)25-21(23(15)30)24(31)17(11-32-25)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3 RZHIZFURFGRHHQ-UHFFFAOYSA-N CC(=CCc1c(O)c(CC(C(=C)C)O)c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C NPC45124 (+/-)-Moracin P 5-(6-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl)benzene-1,3-diol CHEMBL380456 14539884 27083 NPC45124 C19H18O5 326.12 -1.083 3 2.456 1 3 83.06 6 4 24 0 InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3 QFUCSEIKNTUPPA-UHFFFAOYSA-N Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)OC(C(C1)O)(C)C NPC48564 (+/-)Nicotine 3-(1-methylpyrrolidin-2-yl)pyridine CHEMBL440464 942 NPC48564 C10H14N2 162.12 -0.4993 2.34 1.485 2 0 16.13 2 2 12 0 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 SNICXCGAKADSCV-UHFFFAOYSA-N CN1CCCC1c1cccnc1 NPC326316 (+/-)-Nuciferine 1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline CHEMBL2414990 3108374 NPC326316 C19H21NO2 295.16 0.2911 3.22 3.969 1 0 21.7 5 4 22 0 InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3 ORJVQPIHKOARKV-UHFFFAOYSA-N COc1cc2CCN(C3c2c(c1OC)c1ccccc1C3)C NPC49173 (1' R,5' R)-5-(5-Carboxymethyl-2-Oxocyclopentyl)-3 Z-Pentenylbeta-D-(6-O-Galloyl)Glucopyranoside 2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid CHEMBL463850 24879474 UNPD155273 NPC49173 C25H32O13 540.18 -3.5943 2.78 -0.662 10 7 220.51 19 3 38 2 InChI=1S/C25H32O13/c26-15-6-5-12(10-19(29)30)14(15)4-2-1-3-7-36-25-23(34)22(33)21(32)18(38-25)11-37-24(35)13-8-16(27)20(31)17(28)9-13/h1-2,8-9,12,14,18,21-23,25,27-28,31-34H,3-7,10-11H2,(H,29,30)/b2-1-/t12-,14-,18-,21-,22+,23-,25-/m1/s1 YNGJOPKAULIOQY-QUZKLYMESA-N OC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC177281 (10-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl) 3-Methylbutanoate (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbutanoate CHEMBL1302867 2841560 30920 NPC177281 C21H24O7 388.15 1.0446 3 3.873 5 0 88.13 11 3 28 0 InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3 ALKTVPFKDYZFGA-UHFFFAOYSA-N CC(CC(=O)OC1C(OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C NPC475055 (11Bs)-7,11-Dihydroxy-3,4,9,11B-Tetramethyl-1,2,8,9-Tetrahydronaphtho[2,1-F][1]Benzofuran-6-One (11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one CHEMBL494641 44577053 NPC475055 C20H22O4 326.15 0.6479 3.22 2.147 1 2 66.76 6 4 24 0 InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10?,20-/m0/s1 IQGPVLVWUUPQMQ-IEOXRBHFSA-N CC1Cc2c(O1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CCC(=C2C)C NPC215030 (11S)-10Alpha-Hydroxy-3-Oxo-4Betah-Guaiano-12,6Alpha-Lactone (3S,3aS,6R,6aR,9S,9aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione CHEMBL465422 11311642 UNPD45782 NPC215030 C15H22O4 266.15 -0.4937 2.67 0.856 4 1 63.6 4 3 19 0 InChI=1S/C15H22O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h7-10,12-13,18H,4-6H2,1-3H3/t7-,8+,9-,10+,12-,13-,15+/m0/s1 HWMHVPGJPQEKFZ-IGRWEYARSA-N C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1CC[C@@]2(C)O)C NPC32922 (11S)-10Alpha-Hydroxy-3-Oxoguaia-4-Eno-12,6Alpha-Lactone (3S,3aS,6R,6aR,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6a,7,9b-hexahydro-3H-azuleno[4,5-b]furan-2,8-dione CHEMBL516875 14263690 UNPD155339 NPC32922 C15H20O4 264.14 0.508 2.67 0.341 4 1 63.6 4 3 19 0 InChI=1S/C15H20O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h7,9-10,13,18H,4-6H2,1-3H3/t7-,9-,10+,13-,15+/m0/s1 FUKGETHUQZLZRJ-YIUCUBBLSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]([C@H]1C2=C(C)C(=O)C1)(C)O NPC6095 (11Z,14Z)-Icosa-11,14-Dienoic Acid (11Z,14Z)-icosa-11,14-dienoic acid CHEMBL464983 6439848 UNPD92826 41062 NPC6095 C20H36O2 308.27 -1.5245 3.44 9.003 2 1 37.3 18 0 22 2 InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/b7-6-,10-9- XSXIVVZCUAHUJO-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O NPC88966 (11Z,14Z,17Z)-Icosa-11,14,17-Trienoic Acid (11Z,14Z,17Z)-icosa-11,14,17-trienoic acid CHEMBL453991 5312529 UNPD145785 NPC88966 C20H34O2 306.26 -0.6739 3.44 8.676 2 1 37.3 17 0 22 2 InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9- AHANXAKGNAKFSK-PDBXOOCHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)O NPC249797 (13Ar)-3,10-Dimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline-2,9-Diol (13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol CHEMBL1395394 1152279 UNPD122332 19551 NPC249797 C19H21NO4 327.15 -0.7202 3 1.51 1 2 62.16 6 4 24 0 InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m1/s1 KNWVMRVOBAFFMH-OAHLLOKOSA-N COc1cc2CCN3[C@@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC NPC318552 (13S)-3-Hydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-One (13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one CHEMBL32152 6710658 NPC318552 C18H22O2 270.16 0.0998 3.22 4.039 1 1 37.3 2 4 20 0 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14?,15?,16?,18-/m0/s1 DNXHEGUUPJUMQT-GUZDXLFXSA-N Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2=O)C NPC179261 (14Beta-Hydroxybufa-4,20,22-Trienolide-3Beta-O-{Alpha-L-Rhamnopyranosyl-[(1->4)-Beta-D-Glucopyranosyl]-(1->3)-Alpha-L-Rhamnopyranoside}) 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one CHEMBL2375662 202218 UNPD120615 22234 NPC179261 C42H62O17 838.4 -4.2085 4.21 0.35 17 9 263.75 21 8 59 2 InChI=1S/C42H62O17/c1-18-28(45)30(47)32(49)37(54-18)59-36-34(51)39(55-19(2)35(36)58-38-33(50)31(48)29(46)26(16-43)57-38)56-22-9-12-40(3)21(15-22)6-7-25-24(40)10-13-41(4)23(11-14-42(25,41)52)20-5-8-27(44)53-17-20/h5,8,15,17-19,22-26,28-39,43,45-52H,6-7,9-14,16H2,1-4H3/t18-,19-,22-,23+,24-,25+,26+,28-,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,40-,41+,42-/m0/s1 VZARJLMRDRMOAU-FYEZBVCASA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC124289 (1Alpha,4Alpha,5Beta,10Beta)-4,5-Dihydroxy-7(11)-Guaien-8-One (3R,3aS,8S,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one CHEMBL2332880 24834047 UNPD158624 NPC124289 C15H24O3 252.17 0.7404 2.78 1.151 3 2 57.53 6 2 18 0 InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1 TXIKNNOOLCGADE-OSRDXIQISA-N CC(=C1C[C@H]2[C@H]([C@@](CC1=O)(C)O)CC[C@@]2(C)O)C NPC185547 (1As,1Bs,3R,4S,5As,6As)-3-(1-Hydroxy-1-Methyl-Ethyl)-1A,5A-Dimethyl-Decahydro-Cyclopropa[A]Inden-4-Ol (1aS,1bS,3R,4S,5aS,6aS)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-1,1b,2,3,4,5,6,6a-octahydrocyclopropa[a]inden-4-ol CHEMBL1956944 57396552 UNPD203260 NPC185547 C15H26O2 238.19 0.1916 2.89 4.364 2 2 40.46 7 3 17 0 InChI=1S/C15H26O2/c1-13(2,17)10-5-12-14(3,8-11(10)16)6-9-7-15(9,12)4/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11+,12+,14+,15+/m1/s1 QRDWGAFJTAQHKE-QIWTVSAUSA-N O[C@H]1C[C@]2(C)C[C@H]3[C@@]([C@H]2C[C@H]1C(O)(C)C)(C3)C NPC128608 (1As,1Bs,3S,5As,6As)-3-(1-Hydroxy-1-Methyl-Ethyl)-1A,5A-Dimethyl-Octahydro-Cyclopropa[A]Inden-4-One (1aS,1bS,3S,5aS,6aS)-3-(2-hydroxypropan-2-yl)-1a,5a-dimethyl-1b,2,3,5,6,6a-hexahydro-1H-cyclopropa[a]inden-4-one CHEMBL1956945 57398335 UNPD203259 NPC128608 C15H24O2 236.18 0.5723 2.89 3.951 2 1 37.3 6 3 17 0 InChI=1S/C15H24O2/c1-13(2,17)10-5-12-14(3,8-11(10)16)6-9-7-15(9,12)4/h9-10,12,17H,5-8H2,1-4H3/t9-,10-,12+,14+,15+/m1/s1 ZUTBZJSJTAUXPB-SLFYDOTPSA-N O=C1C[C@]2(C)C[C@H]3[C@@]([C@H]2C[C@H]1C(O)(C)C)(C3)C NPC130193 (1E,4Z,6E)-5-Hydroxy-1,7-Bis(4-Hydroxyphenyl)Hepta-1,4,6-Trien-3-One (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one CHEMBL131770 5324473 ZINC000100067315 2439 NPC130193 C19H16O4 308.1 -0.5575 3.11 4.265 2 3 77.76 8 2 23 0 InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13- YXAKCQIIROBKOP-HSSGTREWSA-N O/C(=C\C(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O NPC160900 (1E,6E)-1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Hepta-1,6-Diene-3,5-Dione (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione CHEMBL140 969516 ZINC000000899824 36714 NPC160900 C21H20O6 368.13 -0.7948 3.11 2.847 2 2 93.06 12 2 27 0 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ VFLDPWHFBUODDF-FCXRPNKRSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O NPC292758 (1R)-2-[(2R,6R)-6-[(2S)-2-Hydroxy-2-Phenylethyl]-1-Methylpiperidin-2-Yl]-1-Phenylethanol (1R)-2-[(2R,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol CHEMBL1473116 6604328 12931 NPC292758 C22H29NO2 339.22 -2.4467 3.55 6.189 3 2 43.7 9 3 25 1 InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20-,21-,22+/m1/s1 OWGJQNXIWMMDTH-YSFYHYPLSA-N O[C@H](c1ccccc1)C[C@H]1CCC[C@@H](N1C)C[C@H](c1ccccc1)O NPC65855 (1R)-2-[(2R,6S)-6-[(2S)-2-Hydroxy-2-Phenylethyl]-1-Methylpiperidin-2-Yl]-1-Phenylethanol (1R)-2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol CHEMBL122676 442646 ZINC000004098588 NPC65855 C22H29NO2 339.22 -2.4467 3.55 6.189 3 2 43.7 9 3 25 1 InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21-,22+ OWGJQNXIWMMDTH-COPRSSIGSA-N O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)C[C@H](c1ccccc1)O NPC194326 (1'r)-Candenatenin B (4R)-4-hydroxy-4-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-one CHEMBL1078028 44254876 ZINC000048998443 NPC194326 C15H16O2 228.12 0.1727 2.89 4.194 2 1 37.3 4 2 17 0 InChI=1S/C15H16O2/c16-14-8-11-15(17,12-9-14)10-4-7-13-5-2-1-3-6-13/h1-8,11,17H,9-10,12H2/b7-4+/t15-/m1/s1 MNSSTBQBMIUDKC-NFBGWVBBSA-N O=C1CC[C@@](C=C1)(O)C/C=C/c1ccccc1 NPC114144 (1'r)-Candenatenin C (4R)-4-hydroxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]cyclohex-2-en-1-one CHEMBL1078119 44254877 ZINC000049110122 NPC114144 C16H18O3 258.13 0.1209 2.89 2.484 2 1 46.53 6 2 19 0 InChI=1S/C16H18O3/c1-19-15-7-3-2-5-13(15)6-4-10-16(18)11-8-14(17)9-12-16/h2-8,11,18H,9-10,12H2,1H3/b6-4+/t16-/m1/s1 WJIWNOUBPSGZMZ-MQDFFIGUSA-N COc1ccccc1/C=C/C[C@]1(O)CCC(=O)C=C1 NPC212207 (1R,10S)-10-Hydroxy-1,6,6-Trimethyl-10-(2-Oxopropyl)-1,2,6,7,8,9-Hexahydrophenanthro[1,2-B]Furan-11(10H)-One (1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one CHEMBL2261307 3083515 ZINC000013431690 4627 NPC212207 C22H26O4 354.18 -0.6608 3.44 4.776 4 1 63.6 7 4 26 0 InChI=1S/C22H26O4/c1-12-11-26-19-15-7-8-16-14(6-5-9-21(16,3)4)18(15)22(25,10-13(2)23)20(24)17(12)19/h7-8,12,25H,5-6,9-11H2,1-4H3/t12-,22-/m0/s1 KZLPKGGMSDHTRS-YTEVENLXSA-N CC(=O)C[C@@]1(O)C(=O)C2=C(c3c1c1CCCC(c1cc3)(C)C)OC[C@@H]2C NPC309056 (1R,10S)-10-Hydroxy-1,6-Dimethyl-10-(2-Oxopropyl)-1,2-Dihydronaphtho[1,2-G][1]Benzofuran-11-One (1R,10S)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one CHEMBL2261306 3083514 ZINC000013431682 NPC309056 C21H20O4 336.14 -0.7698 3.33 4.417 4 1 63.6 6 4 25 0 InChI=1S/C21H20O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,12,24H,9-10H2,1-3H3/t12-,21-/m0/s1 WQYKPUPMMFGHQW-QKVFXAPYSA-N CC(=O)C[C@@]1(O)C(=O)C2=C(c3c1c1cccc(c1cc3)C)OC[C@@H]2C NPC135961 (1'r,2'r)-4-O-Methylguaiacyl Glycerol (1R,2R)-1-(3,4-dimethoxyphenyl)propane-1,2,3-triol CHEMBL2011543 11042473 UNPD208555 NPC135961 C11H16O5 228.1 -1.5737 2.12 -0.456 3 3 79.15 10 1 16 0 InChI=1S/C11H16O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,11-14H,6H2,1-2H3/t8-,11-/m1/s1 NHELEQGRSPWRNT-LDYMZIIASA-N OC[C@H]([C@@H](c1ccc(c(c1)OC)OC)O)O NPC294883 (1R,2R,3R,7S,8R)-3-(Hydroxymethyl)-2,3,5,6,7,8-Hexahydro-1H-Pyrrolizine-1,2,7-Triol (1R,2R,3R,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol CHEMBL2219815 442628 UNPD185442 NPC294883 C8H15NO4 189.1 -2.3448 1.79 -1.792 5 4 84.16 5 2 13 0 InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8-/m1/s1 AIQMLBKBQCVDEY-OZRXBMAMSA-N OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2N1CC[C@@H]2O)O NPC101307 (1R,2R,4As,8As)-1-[(3S)-3-Hydroxy-3-Methylpent-4-Enyl]-2,5,5,8A-Tetramethyl-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-2-Ol (1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol CHEMBL464176 7093249 ZINC000003881342 7014 NPC101307 C20H36O2 308.27 1.9765 3.44 5.989 2 2 40.46 11 2 22 1 InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1 XVULBTBTFGYVRC-GRLGQGAKSA-N C=C[C@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C NPC201048 (1R,2R,4As,8As)-1-[(E)-5-Hydroxy-3-Methylpent-3-Enyl]-2,5,5,8A-Tetramethyl-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-2-Ol (1R,2R,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol CHEMBL1644112 5471228 ZINC000013370397 NPC201048 C20H36O2 308.27 1.847 3.44 5.834 2 2 40.46 11 2 22 1 InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19-,20+/m0/s1 LEOHDQKUMQKLMP-NUKBDRAPSA-N OC/C=C(/CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)\C NPC181969 (1R,2S)-1-(4-Hydroxy-3-Methoxyphenyl)Propane-1,2-Diol (1R,2S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol CHEMBL1682391 53320292 ZINC000015112847 NPC181969 C10H14O4 198.09 -1.4822 2.12 0.157 2 3 69.92 8 1 14 0 InChI=1S/C10H14O4/c1-6(11)10(13)7-3-4-8(12)9(5-7)14-2/h3-6,10-13H,1-2H3/t6-,10-/m0/s1 PZKYCBMLUGVAGH-WKEGUHRASA-N COc1cc(ccc1O)[C@H]([C@@H](O)C)O NPC222327 (1R,2S)-2-[(S)-Amino(Carboxy)Methyl]Cyclopropane-1-Carboxylic Acid (1R,2S)-2-[(S)-amino(carboxy)methyl]cyclopropane-1-carboxylic acid CHEMBL285369 5310957 UNPD2215 NPC222327 C6H9NO4 159.05 -1.775 1.57 -3.457 5 3 100.62 6 1 11 0 InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3+,4-/m0/s1 GZOVEPYOCJWRFC-NUNKFHFFSA-N N[C@@H]([C@H]1C[C@H]1C(=O)O)C(=O)O NPC158623 (1'r,2's)-Candenatenin D (3S,4R)-4-hydroxy-3-methoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexan-1-one CHEMBL1080237 44254878 ZINC000049032954 NPC158623 C16H20O3 260.14 -0.2558 2.89 3.838 3 1 46.53 6 2 19 0 InChI=1S/C16H20O3/c1-19-15-12-14(17)9-11-16(15,18)10-5-8-13-6-3-2-4-7-13/h2-8,15,18H,9-12H2,1H3/b8-5+/t15-,16-/m0/s1 KFMVODFIRJNHQI-TWZSPHTKSA-N CO[C@H]1CC(=O)CC[C@@]1(O)C/C=C/c1ccccc1 NPC290515 (1R,2S)-Phenylpropanolamine (1R,2S)-2-amino-1-phenylpropan-1-ol CHEMBL136560 10297 ZINC000000157545 NPC290515 C9H13NO 151.1 -1.2597 2.23 2.13 2 2 46.25 5 1 11 0 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m0/s1 DLNKOYKMWOXYQA-CBAPKCEASA-N O[C@H](c1ccccc1)[C@@H](N)C NPC255566 (1R,2S,5R,6R)-5'-O-Methylpluviatilol 4-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol CHEMBL2011538 57404419 UNPD207276 NPC255566 C21H22O7 386.14 -1.8646 3 1.686 2 1 75.61 7 5 28 0 InChI=1S/C21H22O7/c1-23-17-6-12(7-18(24-2)19(17)22)21-14-9-25-20(13(14)8-26-21)11-3-4-15-16(5-11)28-10-27-15/h3-7,13-14,20-22H,8-10H2,1-2H3/t13-,14-,20-,21+/m0/s1 WQXZSCSXVJCPOG-MFRYECHYSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2 NPC15864 (1R,2S,5S)-3-Azabicyclo[3.1.0]Hexane-2-Carboxylic Acid (1R,2S,5S)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid CHEMBL1311694 11073435;11869789 UNPD39568 NPC15864 C6H9NO2 127.06 -1.3555 1.79 -0.289 3 2 49.33 2 2 9 0 InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5+/m1/s1 JBDOTWVUXVXVDR-WDCZJNDASA-N OC(=O)[C@H]1NC[C@@H]2[C@H]1C2 NPC200412 (1R,3'r,4R,6S,7R,11Z)-7-Hydroxy-3',6,7,14-Tetramethylspiro[2,9-Dioxa-14-Azabicyclo[9.5.1]Heptadec-11-Ene-4,2'-Oxirane]-3,8,17-Trione (1R,3'R,4R,6S,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione CHEMBL1512570 7566707 UNPD188759 NPC200412 C19H27NO7 381.18 -1.0166 2.67 0.08 8 1 105.67 5 3 27 0 InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14+,18+,19+/m0/s1 CZQLULNMKQAIQL-DCEQPIPLSA-N CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C NPC152942 (1R,3R,4S,5S)-3-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy-1,4,5-Trihydroxycyclohexane-1-Carboxylic Acid (1R,3R,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid CHEMBL1552319 11870310 UNPD207560 23993 NPC152942 C16H18O9 354.1 -2.1962 2.23 -0.447 7 6 164.75 11 2 25 1 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12+,14-,16+/m0/s1 CWVRJTMFETXNAD-XGVQRKRESA-N O=C(O[C@@H]1C[C@](O)(C[C@@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC183503 (1R,4Ar,7R)-7-Ethenyl-1,4A,7-Trimethyl-3,4,4B,5,6,9,10,10A-Octahydro-2H-Phenanthrene-1-Carboxylic Acid (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid CHEMBL1397211 5316148 23721 NPC183503 C20H30O2 302.22 1.7675 3.44 6.935 2 1 37.3 6 3 22 1 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15?,16?,18-,19+,20+/m0/s1 MHVJRKBZMUDEEV-SSYYCLFMSA-N C=C[C@@]1(C)CCC2C(=C1)CCC1[C@]2(C)CCC[C@@]1(C)C(=O)O NPC168248 (1R,4As,8Ar)-5,5,8A-Trimethyl-4-Oxo-1-[(E)-2-(5-Oxo-2H-Furan-4-Yl)Ethenyl]-4A,6,7,8-Tetrahydro-1H-Naphthalene-2-Carbaldehyde (1R,4aS,8aR)-5,5,8a-trimethyl-4-oxo-1-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-4a,6,7,8-tetrahydro-1H-naphthalene-2-carbaldehyde CHEMBL1288123 52949806 UNPD118938 NPC168248 C20H24O4 328.17 1.2468 3.22 3.742 4 0 60.44 6 3 24 0 InChI=1S/C20H24O4/c1-19(2)8-4-9-20(3)15(6-5-13-7-10-24-18(13)23)14(12-21)11-16(22)17(19)20/h5-7,11-12,15,17H,4,8-10H2,1-3H3/b6-5+/t15-,17-,20+/m0/s1 RFLFJWXIHDVQJA-AJCWELBYSA-N O=CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/C1=CCOC1=O)(C)CCCC2(C)C NPC90121 (1R,5R,6S,7R,8S,10R)-8-Hydroxy-4-Oxopseudoguai-2(3),11-(13)-Dien-12,6-Olide (3aR,4S,6R,6aR,9aR,9bS)-4-hydroxy-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione CHEMBL1911128 54671714 UNPD203433 NPC90121 C15H18O4 262.12 0.1812 2.67 0.551 4 1 63.6 3 3 19 0 InChI=1S/C15H18O4/c1-7-6-10(16)12-8(2)14(18)19-13(12)15(3)9(7)4-5-11(15)17/h4-5,7,9-10,12-13,16H,2,6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1 AOWQDAQVNAATGF-GSNHZRAGSA-N O[C@H]1C[C@@H](C)[C@H]2[C@@]([C@@H]3[C@@H]1C(=C)C(=O)O3)(C)C(=O)C=C2 NPC117405 (1R,5R,6S,7S,8S,10R,11S)-6-Hydroxy-4-Oxopseudoguai-2(3)-En-12,8-Olide (1S,3aS,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione CHEMBL1911129 15558960 UNPD203431 NPC117405 C15H20O4 264.14 -0.0359 2.67 0.733 4 1 63.6 4 3 19 0 InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10+,12-,13+,15+/m1/s1 ICKWITMQEROMDG-KRPLCOHASA-N C[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C NPC472013 (1R,7R,10S)-1-Hydroxy-3-Oxoguaia-4,11(13)-Dien-12-Oic Acid 2-[(5R,8S,8aR)-8a-hydroxy-3,8-dimethyl-2-oxo-1,4,5,6,7,8-hexahydroazulen-5-yl]prop-2-enoic acid CHEMBL3325481 91668306 NPC472013 C15H20O4 264.14 0.6762 2.67 0.277 4 2 74.6 6 2 19 0 InChI=1S/C15H20O4/c1-8-4-5-11(9(2)14(17)18)6-12-10(3)13(16)7-15(8,12)19/h8,11,19H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,15+/m0/s1 PITQNBJHXKODTD-IYYOCNSZSA-N OC(=O)C(=C)[C@@H]1CC[C@@H]([C@]2(C(=C(C)C(=O)C2)C1)O)C NPC188163 (1S)-1-[(3,4-Dimethoxyphenyl)Methyl]-6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinoline (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline CHEMBL519894 73397 UNPD195024 NPC188163 C21H27NO4 357.19 0.1875 3.22 3.069 1 0 40.16 11 3 26 0 InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/t17-/m0/s1 KGPAYJZAMGEDIQ-KRWDZBQOSA-N COc1cc(ccc1OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC NPC253488 (1S)-1-Methoxylacinilene C (1S)-7-hydroxy-1-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one CHEMBL2386314 71726174 UNPD227770 NPC253488 C16H20O3 260.14 0.7591 2.89 2.253 2 1 46.53 8 2 19 0 InChI=1S/C16H20O3/c1-9(2)11-7-15(18)16(4,19-5)13-8-14(17)10(3)6-12(11)13/h6-9,17H,1-5H3/t16-/m0/s1 IMXAAFUJLPLVEW-INIZCTEOSA-N CO[C@]1(C)C(=O)C=C(c2c1cc(O)c(c2)C)C(C)C NPC33338 (1S)-1-Methyl-1,2,3,4-Tetrahydroisoquinoline-6,7-Diol (1S)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol CHEMBL1195032 91588 UNPD118033 NPC33338 C10H13NO2 179.09 -1.0729 2.23 0.899 1 3 52.49 3 2 13 0 InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 IBRKLUSXDYATLG-LURJTMIESA-N C[C@@H]1NCCc2c1cc(O)c(c2)O NPC181872 (1S,2E,4R,6R,7E,11E)-2,7,11-Cembratriene-4,6-Diol (1R,3R,4E,8E,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol CHEMBL405787 10946717 ZINC000029058529 NPC181872 C20H34O2 306.26 2.6382 3.44 5.228 2 2 40.46 8 1 22 1 InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20+/m1/s1 RIVKDDXPCFBMOV-PZSVDHCGSA-N C/C/1=C\CC/C(=C/[C@H](O)C[C@@](/C=C/[C@@H](CC1)C(C)C)(C)O)/C NPC16208 (1S,2R)-1-(4-Hydroxy-3-Methoxyphenyl)-2-[4-(3-Hydroxypropyl)-2,6-Dimethoxyphenoxy]Propane-1,3-Diol (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol CHEMBL2088628 21574506 ZINC000084690005 NPC16208 C21H28O8 408.18 -2.4539 2.89 0.684 3 4 117.84 18 2 29 1 InChI=1S/C21H28O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h6-7,9-11,19-20,22-25H,4-5,8,12H2,1-3H3/t19-,20+/m1/s1 PDPGPZQOSGGKIP-UXHICEINSA-N OCCCc1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)CO NPC188231 (1S,2R)-2-[(S)-Amino(Carboxy)Methyl]Cyclopropane-1-Carboxylic Acid (1S,2R)-2-[(S)-amino(carboxy)methyl]cyclopropane-1-carboxylic acid CHEMBL282842 5310958 UNPD10571 NPC188231 C6H9NO4 159.05 -1.775 1.57 -3.457 5 3 100.62 6 1 11 0 InChI=1S/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/t2-,3+,4+/m1/s1 GZOVEPYOCJWRFC-UZBSEBFBSA-N N[C@@H]([C@@H]1C[C@@H]1C(=O)O)C(=O)O NPC25848 (1S,2R,4As,6As,6Br,8R,9R,10R,11R,12Ar)-8,10,11-Trihydroxy-9-(Hydroxymethyl)-1,2,6A,6B,9,12A-Hexamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydro-1H-Picene-4A-Carboxylic Acid (1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL19097 12073158 NPC25848 C30H48O6 504.35 -0.5959 4.1 5.776 6 5 118.22 13 5 36 1 InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22?,23?,24+,26-,27+,28-,29-,30+/m1/s1 PRAUVHZJPXOEIF-UQPQHHFRSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2(C1[C@H](O)C[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C NPC286341 (1S,2R,5R,6S,7R,8S,10R)-6-Acetoxy-2-Methoxy-4-Oxopseudoguai-11(13)-En-12,8-Olide [(3aS,5R,5aS,6R,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate CHEMBL1911133 54669754 UNPD203440 NPC286341 C18H24O6 336.16 0.2284 2.78 0.898 6 0 78.9 7 3 24 0 InChI=1S/C18H24O6/c1-8-6-11-14(9(2)17(21)24-11)16(23-10(3)19)18(4)13(20)7-12(22-5)15(8)18/h8,11-12,14-16H,2,6-7H2,1,3-5H3/t8-,11+,12-,14-,15-,16+,18-/m1/s1 IVGBVLQEASLHGO-REDUYKFESA-N CO[C@@H]1CC(=O)[C@@]2([C@@H]1[C@H](C)C[C@H]1[C@H]([C@@H]2OC(=O)C)C(=C)C(=O)O1)C NPC91771 (1S,2R,5R,6S,7S,8S,10R)-6-Hydroxy-2-Ethoxy-4-Oxopseudoguai-11(13)-En-12,8-Olide (3aS,5R,5aS,6R,8aR,9S,9aS)-6-ethoxy-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione CHEMBL1911132 54669753 UNPD203436 NPC91771 C17H24O5 308.16 0.0997 2.78 0.581 5 1 72.83 6 3 22 0 InChI=1S/C17H24O5/c1-5-21-11-7-12(18)17(4)14(11)8(2)6-10-13(15(17)19)9(3)16(20)22-10/h8,10-11,13-15,19H,3,5-7H2,1-2,4H3/t8-,10+,11-,13-,14-,15+,17-/m1/s1 YXYLQALWYQEJAY-LAMAJPJRSA-N CCO[C@@H]1CC(=O)[C@@]2([C@@H]1[C@H](C)C[C@H]1[C@H]([C@@H]2O)C(=C)C(=O)O1)C NPC142529 (1S,2R,5R,6S,7S,8S,10R)-6-Hydroxy-2-Methoxy-4-Oxopseudoguai-11(13)-En-12,8-Olide (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione CHEMBL1911131 54671716 UNPD203434 NPC142529 C16H22O5 294.15 -0.1507 2.67 0.158 5 1 72.83 5 3 21 0 InChI=1S/C16H22O5/c1-7-5-9-12(8(2)15(19)21-9)14(18)16(3)11(17)6-10(20-4)13(7)16/h7,9-10,12-14,18H,2,5-6H2,1,3-4H3/t7-,9+,10-,12-,13-,14+,16-/m1/s1 FAIKGOKPMORPNZ-HFOVEJHBSA-N CO[C@@H]1CC(=O)[C@@]2([C@@H]1[C@H](C)C[C@H]1[C@H]([C@@H]2O)C(=C)C(=O)O1)C NPC191339 (1S,2S,5R,6S,7R,8S,10R)-6-Acetoxy-2-Methoxy-4-Oxopseudoguai-11(13)-En-12,8-Olide [(3aS,5R,5aS,6S,8aR,9S,9aR)-6-methoxy-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate CHEMBL1911134 54669755 UNPD203441 NPC191339 C18H24O6 336.16 0.2284 2.78 0.898 6 0 78.9 7 3 24 0 InChI=1S/C18H24O6/c1-8-6-11-14(9(2)17(21)24-11)16(23-10(3)19)18(4)13(20)7-12(22-5)15(8)18/h8,11-12,14-16H,2,6-7H2,1,3-5H3/t8-,11+,12+,14-,15-,16+,18-/m1/s1 IVGBVLQEASLHGO-PIALLGAOSA-N CO[C@H]1CC(=O)[C@@]2([C@@H]1[C@H](C)C[C@H]1[C@H]([C@@H]2OC(=O)C)C(=C)C(=O)O1)C NPC42911 (1S,3R,5S)-1,7-Bis(4-Hydroxyphenyl)-1,5-Epoxy-3-Hydroxyheptane (2S,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol CHEMBL2398582 71546307 UNPD221072 NPC42911 C19H22O4 314.15 -2.4878 3.11 3.479 2 3 69.92 7 3 23 0 InChI=1S/C19H22O4/c20-15-6-1-13(2-7-15)3-10-18-11-17(22)12-19(23-18)14-4-8-16(21)9-5-14/h1-2,4-9,17-22H,3,10-12H2/t17-,18+,19+/m1/s1 MRIKNBIACKXKEJ-QYZOEREBSA-N Oc1ccc(cc1)CC[C@H]1C[C@@H](O)C[C@H](O1)c1ccc(cc1)O NPC119068 (1S,3S)-5-[3-[4-[(1S,3S)-6,8-Dihydroxy-1,3-Dimethyl-1,2,3,4-Tetrahydroisoquinolin-5-Yl]-1-Hydroxy-8-Methoxy-6-Methylnaphthalen-2-Yl]-4-Hydroxy-5-Methoxy-7-Methylnaphthalen-1-Yl]-1,3-Dimethyl-1,2,3,4-Tetrahydroisoquinoline-6,8-Diol (1S,3S)-5-[3-[4-[(1S,3S)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol CHEMBL325222 453654 UNPD61095 NPC119068 C46H48N2O8 756.34 -2.2938 5.42 5.274 2 8 163.9 19 8 56 2 InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23-,24-/m0/s1 GMLBVLXDRNJFGR-ZJZGAYNASA-N COc1cc(C)cc2c1c(O)c(cc2c1c(O)cc(c2c1C[C@H](C)N[C@H]2C)O)c1cc(c2c(O)cc(c3c2C[C@H](C)N[C@H]3C)O)c2c(c1O)c(OC)cc(c2)C NPC153795 (1S,3S,5S)-1,7-Bis(4-Hydroxyphenyl)-1,5-Epoxy-3-Hydroxyheptane (2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol CHEMBL2398583 71546305 UNPD227417 NPC153795 C19H22O4 314.15 -2.4878 3.11 3.479 2 3 69.92 7 3 23 0 InChI=1S/C19H22O4/c20-15-6-1-13(2-7-15)3-10-18-11-17(22)12-19(23-18)14-4-8-16(21)9-5-14/h1-2,4-9,17-22H,3,10-12H2/t17-,18-,19-/m0/s1 MRIKNBIACKXKEJ-FHWLQOOXSA-N Oc1ccc(cc1)CC[C@H]1C[C@H](O)C[C@H](O1)c1ccc(cc1)O NPC471179 (1S,4R)-7,8-Dihydroxycalamenene (5R,8S)-3,8-dimethyl-5-propan-2-yl-5,6,7,8-tetrahydronaphthalene-1,2-diol CHEMBL2386327 14864211 NPC471179 C15H22O2 234.16 0.9046 2.89 4.737 0 2 40.46 7 2 17 0 InChI=1S/C15H22O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h7-9,11,16-17H,5-6H2,1-4H3/t9-,11+/m0/s1 CGMRLDYEJWKTEX-GXSJLCMTSA-N CC([C@H]1CC[C@@H](c2c1cc(C)c(c2O)O)C)C NPC96484 (1S,4R,4As,6R)-4,4A-Dimethyl-6-Prop-1-En-2-Yl-2,3,4,5,6,7-Hexahydro-1H-Naphthalen-1-Ol (1S,4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-ol CHEMBL489541 44576208 ZINC000040950268 NPC96484 C15H24O 220.18 1.3661 3 3.816 1 1 20.23 5 2 16 0 InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12-,14+,15+/m1/s1 NJWPLFBOSCSZFA-UXOAXIEHSA-N CC(=C)[C@@H]1CC=C2[C@](C1)(C)[C@H](C)CC[C@@H]2O NPC141346 (1S,4S,5S,10R)-Zedoarondiol (3S,3aS,8R,8aS)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one CHEMBL2386513 44225282 UNPD213061 41130 NPC141346 C15H24O3 252.17 0.7404 2.78 1.151 3 2 57.53 6 2 18 0 InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12-,14-,15+/m0/s1 TXIKNNOOLCGADE-NZBPQXDJSA-N CC(=C1C[C@H]2[C@@H]([C@](CC1=O)(C)O)CC[C@]2(C)O)C NPC178263 (1S,5R)-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Ol (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol CHEMBL1356617 449293 ZINC000000158421 NPC178263 C8H15NO 141.12 -1.648 2.12 0.477 2 1 23.47 2 2 10 0 InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8? CYHOMWAPJJPNMW-DHBOJHSNSA-N OC1C[C@@H]2CC[C@H](C1)N2C NPC248956 (1S,5R)-9-Methyl-9-Azabicyclo[3.3.1]Nonan-3-One (1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-one CHEMBL1329064 6602484 ZINC000004098911 18041 NPC248956 C9H15NO 153.12 -1.0435 2.23 0.426 2 0 20.31 1 2 11 0 InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/t7-,8+ RHWSKVCZXBAWLZ-OCAPTIKFSA-N O=C1C[C@@H]2CCC[C@H](C1)N2C NPC54468 (1S,5S,7R,8S,10R)-14-Acetoxy-4-Oxopseudoguai-11(13)-En-12,8-Olide [(3aS,5R,5aS,8aS,9aR)-8a-methyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-5-yl]methyl acetate CHEMBL1911130 54671715 UNPD203437 NPC54468 C17H22O5 306.15 0.5299 2.78 1.096 5 0 69.67 5 3 22 0 InChI=1S/C17H22O5/c1-9-12-7-17(3)13(4-5-15(17)19)11(8-21-10(2)18)6-14(12)22-16(9)20/h11-14H,1,4-8H2,2-3H3/t11-,12+,13-,14-,17-/m0/s1 UGZPAZLOJSSVQY-WLZFUECHSA-N CC(=O)OC[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@]2([C@H]1CCC2=O)C NPC142712 (20R)-30-Norlupane-3Alpha,20-Diol (1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-1-[(1R)-1-hydroxyethyl]-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol CHEMBL3109387 76310266 UNPD213464 NPC142712 C29H50O2 430.38 1.3462 4.43 10.124 2 2 40.46 10 5 31 1 InChI=1S/C29H50O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h18-24,30-31H,8-17H2,1-7H3/t18-,19+,20-,21+,22-,23-,24-,26-,27+,28-,29-/m1/s1 QZOQRCLOUAWPGS-QFFCLUIXSA-N C[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C)O NPC143133 (20R)-3Alpha-Hydroxylupan-29-Oic Acid (2R)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid CHEMBL3109386 76321225 UNPD211318 NPC143133 C30H50O3 458.38 1.8606 4.43 10.628 3 2 57.53 11 5 33 1 InChI=1S/C30H50O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21+,22-,23-,24-,27-,28+,29-,30-/m1/s1 FEHZXRNYETYZHE-QVZPHOOKSA-N OC(=O)[C@@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C)C NPC131665 (20R,23R)-3Beta,20-Dihydroxyldammarane-24-Ene-21-Oic Acid-21,23-Lactone (3R,5R)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one CHEMBL2313419 71717335 UNPD229519 NPC131665 C30H48O4 472.36 2.4646 4.32 8.618 4 2 66.76 11 5 34 1 InChI=1S/C30H48O4/c1-18(2)16-19-17-30(33,25(32)34-19)21-10-14-28(6)20(21)8-9-23-27(5)13-12-24(31)26(3,4)22(27)11-15-29(23,28)7/h16,19-24,31,33H,8-15,17H2,1-7H3/t19-,20+,21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 UVWSKJGMKBMOEV-NYBHINJWSA-N CC(=C[C@@H]1OC(=O)[C@](C1)(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC261616 (20S)-3Alpha-Acetoxylupan-29-Oic Acid (2S)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid CHEMBL3109384 76313950 UNPD228169 NPC261616 C32H52O4 500.39 2.2397 4.54 11.368 4 1 63.6 13 5 36 1 InChI=1S/C32H52O4/c1-19(27(34)35)21-11-14-29(5)17-18-31(7)22(26(21)29)9-10-24-30(6)15-13-25(36-20(2)33)28(3,4)23(30)12-16-32(24,31)8/h19,21-26H,9-18H2,1-8H3,(H,34,35)/t19-,21-,22+,23-,24+,25+,26+,29+,30-,31+,32+/m0/s1 XNJAMPWVGPBWJX-CEJIPEKBSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)[C@@H](C(=O)O)C)C)C)C NPC298168 (20S)-3Alpha-Hydroxylupan-29-Oic Acid (2S)-2-[(1R,3aR,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanoic acid CHEMBL3109323 76332068 UNPD221831 NPC298168 C30H50O3 458.38 1.8606 4.43 10.628 3 2 57.53 11 5 33 1 InChI=1S/C30H50O3/c1-18(25(32)33)19-10-13-27(4)16-17-29(6)20(24(19)27)8-9-22-28(5)14-12-23(31)26(2,3)21(28)11-15-30(22,29)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23+,24+,27+,28-,29+,30+/m0/s1 FEHZXRNYETYZHE-NJURUNNASA-N OC(=O)[C@H]([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C)C NPC13554 (20S)-Dammarane-24(25)-Ene-3Beta,20,21-Tetrol (2S)-2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-ene-1,2-diol CHEMBL2313414 60201377 UNPD220956 NPC13554 C30H52O3 460.39 2.413 4.43 8.705 3 3 60.69 15 4 33 1 InChI=1S/C30H52O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-25,31-33H,8,10-19H2,1-7H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m1/s1 ARYNZYKWUXIZOG-AYHBXSNGSA-N OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(CCC=C(C)C)O NPC273410 (20S)-Protopanaxadiol (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol CHEMBL375563 11213350 ZINC000008740122 30429 NPC273410 C30H52O3 460.39 2.5349 4.43 7.963 3 3 60.69 15 4 33 1 InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1 PYXFVCFISTUSOO-HKUCOEKDSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C NPC255387 (20S,23S)-3Beta,20-Dihydroxyldammarane-24-Ene-21-Oic Acid-21,23-Lactone (3S,5S)-3-hydroxy-3-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one CHEMBL2313418 60201376 UNPD226707 NPC255387 C30H48O4 472.36 2.4646 4.32 8.618 4 2 66.76 11 5 34 1 InChI=1S/C30H48O4/c1-18(2)16-19-17-30(33,25(32)34-19)21-10-14-28(6)20(21)8-9-23-27(5)13-12-24(31)26(3,4)22(27)11-15-29(23,28)7/h16,19-24,31,33H,8-15,17H2,1-7H3/t19-,20-,21+,22+,23-,24+,27+,28-,29-,30+/m1/s1 UVWSKJGMKBMOEV-OVFYZRPFSA-N CC(=C[C@H]1OC(=O)[C@@](C1)(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC91387 (20S,24R)-Epoxydammarane-3Beta,25-Diol (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL523757 11385662 UNPD147452 NPC91387 C30H52O3 460.39 1.591 4.43 8.928 3 2 49.69 12 5 33 1 InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1 RQBNSDSKUAGBOI-GGWQMWHBSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C NPC218616 (23E)-Dammara-20,23-Dien-3Beta,25-Diol (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL39909 44285137 UNPD166176 NPC218616 C30H50O2 442.38 3.246 4.54 9.827 2 2 40.46 13 4 32 1 InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-13-18-29(7)22(21)11-12-24-28(6)17-15-25(31)27(4,5)23(28)14-19-30(24,29)8/h9,16,21-25,31-32H,1,10-15,17-19H2,2-8H3/b16-9+/t21-,22-,23+,24-,25+,28+,29-,30-/m1/s1 HSBKLMIYIQJQRR-IHSJTJJSSA-N C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C NPC3511 (24E)-3-Oxo-Lanosta-8,24-Dien-26-Oic Acid (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid CHEMBL490504 21626063 ZINC000045506167 NPC3511 C30H46O3 454.34 3.5554 4.43 8.148 3 1 54.37 13 4 33 1 InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,28-,29-,30+/m1/s1 KDCSSVADTHDYGI-YAMUFALGSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C NPC198968 (24S)-24-Methylcholest-5-Ene-3Beta,25-Diol (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL1784243 14632863 UNPD30096 NPC198968 C28H48O2 416.37 1.5371 4.32 8.85 2 2 40.46 13 4 30 1 InChI=1S/C28H48O2/c1-18(7-8-19(2)26(3,4)30)23-11-12-24-22-10-9-20-17-21(29)13-15-27(20,5)25(22)14-16-28(23,24)6/h9,18-19,21-25,29-30H,7-8,10-17H2,1-6H3/t18-,19+,21+,22+,23-,24+,25+,27+,28-/m1/s1 VTJZYXUUWSKREG-WEBRBZGQSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@@H](C(O)(C)C)C)C)C)C1)C NPC202688 (24S)-Ergostane-3Beta,5Alpha,6Beta,25-Tetraol 25-Monoacetate [(3S,6R)-2,3-dimethyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate CHEMBL1762128 14034721 ZINC000071296859 NPC202688 C30H52O5 492.38 0.7745 4.21 8.078 5 3 86.99 17 4 35 1 InChI=1S/C30H52O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)6/h18-19,21-26,32-34H,8-17H2,1-7H3/t18-,19+,21+,22+,23-,24+,25+,26-,28-,29-,30+/m1/s1 NTYRSMDNACWFJE-GCYJJEFRSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@@H](C(OC(=O)C)(C)C)C)C)C)C NPC260665 (25R)-12Beta,16Beta,22Beta,26-(Beta-D-Glucopyranosyl)-Tetrahydroxycholest-4-En-3-One (8R,9S,10R,12R,13S,14S,16S,17R)-12,16-dihydroxy-17-[(2S,3S,6R)-3-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CHEMBL2337721 71568834 UNPD214857 NPC260665 C33H54O10 610.37 -2.5298 3.99 1.594 10 7 177.14 20 5 43 1 InChI=1S/C33H54O10/c1-16(15-42-31-30(41)29(40)28(39)25(14-34)43-31)5-8-23(36)17(2)27-24(37)12-22-20-7-6-18-11-19(35)9-10-32(18,3)21(20)13-26(38)33(22,27)4/h11,16-17,20-31,34,36-41H,5-10,12-15H2,1-4H3/t16-,17-,20-,21+,22+,23+,24+,25-,26-,27+,28-,29+,30-,31-,32+,33-/m1/s1 KBOYYAOBNDMUQQ-GILNANDQSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@@H]([C@H]([C@H]2[C@@H](O)C[C@@H]3[C@]2(C)[C@H](O)C[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC235557 (2Alpha,3Beta,17R*,18Beta)-23-O-(Trans-Caffeoyl)-19(18->17)-Abeo-28-Norolean-12-Ene-2,3,18-Triol [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-2,3,7-trihydroxy-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-1-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL3104849 76324770 UNPD215468 NPC235557 C38H54O7 622.39 0.6211 4.87 8.607 5 5 127.45 16 6 45 1 InChI=1S/C38H54O7/c1-33(2)15-17-38(21-33)18-16-36(5)24(31(38)43)9-11-29-34(3)20-27(41)32(44)35(4,28(34)13-14-37(29,36)6)22-45-30(42)12-8-23-7-10-25(39)26(40)19-23/h7-10,12,19,27-29,31-32,39-41,43-44H,11,13-18,20-22H2,1-6H3/b12-8+/t27-,28-,29-,31-,32+,34+,35+,36-,37-,38-/m1/s1 QSFNJGZYMRKGFE-ACCOSBQHSA-N O=C(OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2O)CCC(C1)(C)C)C)C)/C=C/c1ccc(c(c1)O)O NPC26045 (2Alpha,3Beta,17R*,18Beta)-3-O-(Trans-Caffeoyl)-19(18->17)-Abeo-28-Norolean-12-Ene-2,18,23-Triol [(1R,2R,3R,4aR,4bR,7S,8R,10aS,10bR,12aR)-3,7-dihydroxy-1-(hydroxymethyl)-1,1',1',4a,10a,10b-hexamethylspiro[3,4,4b,5,7,9,10,11,12,12a-decahydro-2H-chrysene-8,3'-cyclopentane]-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL3104850 76317392 UNPD217574 NPC26045 C38H54O7 622.39 0.6211 4.87 8.178 5 5 127.45 16 6 45 1 InChI=1S/C38H54O7/c1-33(2)15-17-38(21-33)18-16-36(5)24(31(38)44)9-11-29-34(3)20-27(42)32(35(4,22-39)28(34)13-14-37(29,36)6)45-30(43)12-8-23-7-10-25(40)26(41)19-23/h7-10,12,19,27-29,31-32,39-42,44H,11,13-18,20-22H2,1-6H3/b12-8+/t27-,28-,29-,31-,32+,34+,35+,36-,37-,38-/m1/s1 NLFLJRYMGRWUDD-ACCOSBQHSA-N OC[C@]1(C)[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2O)CCC(C1)(C)C)C)C NPC86847 (2E)-2-[(3,4-Dihydroxyphenyl)Methylidene]-6-Hydroxy-1-Benzofuran-3-One (2E)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one CHEMBL513487 5321560 ZINC000000897734 20465 NPC86847 C15H10O5 270.05 -1.7778 2.56 2.329 1 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6+ RGNXWPVNPFAADO-MKMNVTDBSA-N Oc1ccc2c(c1)O/C(=C/c1ccc(c(c1)O)O)/C2=O NPC137847 (2E)-2-Benzylideneoctanal (2E)-2-benzylideneoctanal CHEMBL1449245 1550884 NPC137847 C15H20O 216.15 -0.9585 3 6.906 1 0 17.07 8 1 16 1 InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12+ GUUHFMWKWLOQMM-NTCAYCPXSA-N CCCCCC/C(=C\c1ccccc1)/C=O NPC471751 (2E)-2-Ethylidene-4-Propan-2-Ylcyclopent-4-Ene-1,3-Dione (2E)-2-ethylidene-4-propan-2-ylcyclopent-4-ene-1,3-dione CHEMBL3113340 76310416 NPC471751 C10H12O2 164.08 0.9225 2.34 1.606 2 0 34.14 4 1 12 0 InChI=1S/C10H12O2/c1-4-7-9(11)5-8(6(2)3)10(7)12/h4-6H,1-3H3/b7-4+ HDHWQBUJRLQQMJ-QPJJXVBHSA-N C/C=C/1\C(=O)C=C(C1=O)C(C)C NPC304079 (2E)-3,7-Dimethylocta-2,6-Dienoic Acid (2E)-3,7-dimethylocta-2,6-dienoic acid CHEMBL170190 5275520 UNPD166292 NPC304079 C10H16O2 168.12 2.4419 2.34 2.62 2 1 37.3 8 0 12 0 InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+ ZHYZQXUYZJNEHD-VQHVLOKHSA-N CC(=CCC/C(=C/C(=O)O)/C)C NPC471752 (2E)-4-Methyl-2-(2-Methylpropylidene)Cyclopent-4-Ene-1,3-Dione (2E)-4-methyl-2-(2-methylpropylidene)cyclopent-4-ene-1,3-dione CHEMBL3113341 76310417 NPC471752 C10H12O2 164.08 1.125 2.34 1.606 2 0 34.14 4 1 12 0 InChI=1S/C10H12O2/c1-6(2)4-8-9(11)5-7(3)10(8)12/h4-6H,1-3H3/b8-4+ QGALRMMLQPOPGK-XBXARRHUSA-N CC(/C=C/1\C(=O)C=C(C1=O)C)C NPC166018 (2E,4E)-5-(1-Hydroxy-2,6,6-Trimethyl-4-Oxocyclohex-2-En-1-Yl)-3-Methylpenta-2,4-Dienoic Acid (2E,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid CHEMBL1965138 5375200 NPC166018 C15H20O4 264.14 1.783 2.67 0.878 4 2 74.6 9 1 19 0 InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+ JLIDBLDQVAYHNE-WEYXYWBQSA-N OC(=O)/C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)\C NPC208936 (2E,4E)-Deca-2,4-Dienal (2E,4E)-deca-2,4-dienal CHEMBL443949 5283349 UNPD40970 40946 NPC208936 C10H16O 152.12 0.0794 2.45 3.682 1 0 17.07 7 0 11 0 InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3/b7-6+,9-8+ JZQKTMZYLHNFPL-BLHCBFLLSA-N CCCCC/C=C/C=C/C=O NPC166487 (2E,4E,6E)-N-Isobutyl-7-(2-Thienyl)-2,4,6-Heptatrienamide (2E,4E,6E)-N-(2-methylpropyl)-7-thiophen-2-ylhepta-2,4,6-trienamide CHEMBL2442636 73349612 UNPD116737 NPC166487 C15H19NOS 261.12 2.166 2.78 4.213 2 1 60.83 9 1 18 0 InChI=1S/C15H19NOS/c1-13(2)12-16-15(17)10-6-4-3-5-8-14-9-7-11-18-14/h3-11,13H,12H2,1-2H3,(H,16,17)/b4-3+,8-5+,10-6+ HGIRIKHYYMPDAG-IZMYCKBJSA-N CC(CN=C(/C=C/C=C/C=C/c1cccs1)O)C NPC300455 (2E,4E,6E)-N-Isopentyl-7-(2-Thienyl)-2,4,6-Heptatrienamide (2E,4E,6E)-N-(3-methylbutyl)-7-thiophen-2-ylhepta-2,4,6-trienamide CHEMBL2442635 72696080 UNPD217338 NPC300455 C16H21NOS 275.13 1.878 2.89 4.993 2 1 60.83 10 1 19 0 InChI=1S/C16H21NOS/c1-14(2)11-12-17-16(18)10-6-4-3-5-8-15-9-7-13-19-15/h3-10,13-14H,11-12H2,1-2H3,(H,17,18)/b4-3+,8-5+,10-6+ CDHCPJUXYQLWFD-IZMYCKBJSA-N CC(CCN=C(/C=C/C=C/C=C/c1cccs1)O)C NPC267340 (2E,4E,8E,10E,12E)-N-Isobutyl-2,4,8,10,12-Tetradecapentaenamide (2E,4E,8E,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide CHEMBL3086844 5318518 UNPD155491 NPC267340 C18H27NO 273.21 3.4617 3.22 5.864 2 1 32.59 13 0 20 1 InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8+,13-12+,15-14+ KVUKDCFEXVWYBN-FMBIJHKPSA-N C/C=C/C=C/C=C/CC/C=C/C=C/C(=NCC(C)C)O NPC54542 (2E,4E,8Z,10E/Z)-N-Isobutyl-2,4,8,10-Dodecatetraenamide (2E,4E,8Z)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide CHEMBL2011545 70693621 UNPD211574 NPC54542 C16H25NO 247.19 2.9939 3 5.17 2 1 32.59 12 0 18 1 InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b5-4?,7-6-,11-10+,13-12+ VLGRWXYRKYWRPX-NWUZEOGLSA-N CC=C/C=C\CC/C=C/C=C/C(=NCC(C)C)O NPC474901 (2E,4S,6R)-6-[(1R,1's,3'r,3Ar,5R,5'r,6'r,7As)-5-Hydroxy-4,4,5',6',7A-Pentamethyl-9'-Oxo-Octahydro-2'-Oxaspiro[Indene-1,10'-Tricyclo[4.4.0.0^{1,3}]Decane]-5'-Yl]-4-Hydroxy-2-Methylhept-2-Enoic Acid (E,4S,6R)-6-[(1'aR,3R,3'R,3aS,3'aR,6R,7aR,7'aS)-6-hydroxy-3',3a,3'a,7,7-pentamethyl-6'-oxospiro[1,2,4,5,6,7a-hexahydroindene-3,7'-1a,2,4,5-tetrahydroindeno[3,3a-b]oxirene]-3'-yl]-4-hydroxy-2-methylhept-2-enoic acid CHEMBL486815 44559610 NPC474901 C30H46O6 502.33 0.7709 4.1 4.379 6 3 107.36 15 5 36 0 InChI=1S/C30H46O6/c1-17(24(34)35)14-19(31)15-18(2)27(6)16-23-30(36-23)28(27,7)12-10-22(33)29(30)13-8-20-25(3,4)21(32)9-11-26(20,29)5/h14,18-21,23,31-32H,8-13,15-16H2,1-7H3,(H,34,35)/b17-14+/t18-,19-,20+,21-,23-,26+,27-,28-,29-,30+/m1/s1 NIFNGUMMVACBEH-HQIFYQGKSA-N O[C@@H](C[C@H]([C@@]1(C)C[C@@H]2[C@@]3([C@]1(C)CCC(=O)[C@]13CC[C@@H]3[C@]1(C)CC[C@H](C3(C)C)O)O2)C)/C=C(/C(=O)O)\C NPC223804 (2E,5R)-2-Hexa-2,4-Diynylidene-1,6-Dioxaspiro[4.4]Non-3-Ene (2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-ene CHEMBL445872 44575220 ZINC000005158074 NPC223804 C13H12O2 200.08 1.459 2.67 2.884 2 0 18.46 0 2 15 0 InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+/t13-/m1/s1 WTRXKCNFPMTAJV-BWODNOAJSA-N CC#CC#C/C=C/1\C=C[C@]2(O1)CCCO2 NPC151923 (2E,5R)-2-Hexa-2,4-Diynylidene-1,6-Dioxaspiro[4.4]Nona-3,7-Diene (2E,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene CHEMBL507354 44575221 UNPD5296 NPC151923 C13H10O2 198.07 2.2258 2.67 3.115 2 0 18.46 0 2 15 0 InChI=1S/C13H10O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h6-8,10-11H,9H2,1H3/b12-7+/t13-/m1/s1 IBELVOGDVQQPMZ-BWODNOAJSA-N CC#CC#C/C=C/1\C=C[C@]2(O1)CC=CO2 NPC73411 (2E,5S,6S,8Z,11S)-5,6,15-Trihydroxy-17-Methoxy-11-Methyl-12-Oxabicyclo[12.4.0]Octadeca-1(14),2,8,15,17-Pentaene-7,13-Dione (2E,5S,6S,8Z,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,8,15,17-pentaene-7,13-dione CHEMBL1077979 9863776 UNPD90721 NPC73411 C19H22O7 362.14 -0.6541 2.78 2.234 5 3 113.29 6 2 26 0 InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1 NEQZWEXWOFPKOT-BYRRXHGESA-N COc1cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@@H](OC(=O)c2c(c1)O)C NPC226226 (2E,7S,10E,12R,13R,15S)-12,15-Dihydroxy-7-Methyl-8-Oxabicyclo[11.3.0]Hexadeca-2,10-Dien-9-One (2E,7S,10E,12R,13R,15S)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one CHEMBL1572153 6436187 2600 NPC226226 C16H24O4 280.17 -0.7041 2.78 2.363 4 2 66.76 3 2 20 0 InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12?,13-,14+,15+/m0/s1 KQNZDYYTLMIZCT-KFKPYADVSA-N O[C@@H]1C[C@@H]2C(C1)/C=C/CCC[C@@H](OC(=O)/C=C/[C@H]2O)C NPC106138 (2-Hydroxy-3-Methoxy-5-Allyl)Phenyl Beta-D-(6-O-E-Sinapoyl)Glucopyranoside [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate CHEMBL463849 24879405 UNPD48302 NPC106138 C27H32O12 548.19 -1.5242 3.11 1.591 6 5 173.6 20 3 39 1 InChI=1S/C27H32O12/c1-5-6-14-9-18(36-4)23(30)19(12-14)38-27-26(33)25(32)24(31)20(39-27)13-37-21(28)8-7-15-10-16(34-2)22(29)17(11-15)35-3/h5,7-12,20,24-27,29-33H,1,6,13H2,2-4H3/b8-7+/t20-,24-,25+,26-,27-/m1/s1 OMQYRPLKROLHII-CPFMWJBESA-N C=CCc1cc(O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)OC)O NPC103001 (2-Methyl-4-Oxo-3-Phenylchromen-7-Yl) Acetate (2-methyl-4-oxo-3-phenylchromen-7-yl) acetate CHEMBL243089 268208 UNPD38623 259 NPC103001 C18H14O4 294.09 -0.2342 3 5.469 2 0 52.6 5 3 22 1 InChI=1S/C18H14O4/c1-11-17(13-6-4-3-5-7-13)18(20)15-9-8-14(22-12(2)19)10-16(15)21-11/h3-10H,1-2H3 DPIAJERHFDBLPT-UHFFFAOYSA-N CC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C NPC19241 (2-Methyl-5-Prop-1-En-2-Ylcyclohex-2-En-1-Yl) Acetate (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) acetate CHEMBL1351619 7335 NPC19241 C12H18O2 194.13 1.9484 2.56 2.439 2 0 26.3 6 1 14 0 InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3 YTHRBOFHFYZBRJ-UHFFFAOYSA-N CC(=O)OC1CC(CC=C1C)C(=C)C NPC136112 (2R)-1-(Propan-2-Ylamino)-3-(2-Prop-2-Enylphenoxy)Propan-2-Ol (2R)-1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol CHEMBL1395661 203685 NPC136112 C15H23NO2 249.17 0.0189 2.78 3.272 2 2 41.49 11 1 18 0 InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3/t14-/m1/s1 PAZJSJFMUHDSTF-CQSZACIVSA-N C=CCc1ccccc1OC[C@@H](CNC(C)C)O NPC253574 (2R)-2-(2-Hydroxypropan-2-Yl)-2,3-Dihydrofuro[3,2-G]Chromen-7-One (2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one CHEMBL1464240 26305 ZINC000000051923 NPC253574 C14H14O4 246.09 0.2617 2.56 2.093 2 1 55.76 4 3 18 0 InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1 FWYSBEAFFPBAQU-GFCCVEGCSA-N O=c1ccc2c(o1)cc1c(c2)C[C@@H](O1)C(O)(C)C NPC61506 (2R)-2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxy-2,3-Dihydrochromen-4-One (2R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one CHEMBL1492383 10185 NPC61506 C15H12O7 304.06 -2.9269 2.34 0.028 2 5 127.45 6 3 22 0 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14?,15-/m1/s1 CXQWRCVTCMQVQX-YSSOQSIOSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)C(C(=O)c2c(c1)O)O NPC471522 (2R)-2-(4-Hydroxyphenyl)-6-[1-(4-Hydroxyphenyl)-3-(4-Hydroxy-2-Methoxyphenyl)Propyl]-8-Methylchroman-7-Ol (2R)-6-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol CHEMBL254647 23655938 NPC471522 C32H32O6 512.22 -1.494 4.32 6.284 0 4 99.38 13 5 38 1 InChI=1S/C32H32O6/c1-19-31(36)28(17-23-9-16-29(38-32(19)23)21-5-12-25(34)13-6-21)27(20-3-10-24(33)11-4-20)15-8-22-7-14-26(35)18-30(22)37-2/h3-7,10-14,17-18,27,29,33-36H,8-9,15-16H2,1-2H3/t27?,29-/m1/s1 ZYNHARKRZSKBAU-ZBAATNBSSA-N COc1cc(O)ccc1CCC(c1cc2CC[C@@H](Oc2c(c1O)C)c1ccc(cc1)O)c1ccc(cc1)O NPC274717 (2R)-2',4'-Dihydroxy-7-Methoxy-8-Hydroxyethylflavan 4-[(2R)-8-(2-hydroxyethyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol CHEMBL1951301 53468592 UNPD206061 NPC274717 C18H20O5 316.13 -1.5956 2.89 1.827 1 3 79.15 8 3 23 0 InChI=1S/C18H20O5/c1-22-16-6-2-11-3-7-17(23-18(11)14(16)8-9-19)13-5-4-12(20)10-15(13)21/h2,4-6,10,17,19-21H,3,7-9H2,1H3/t17-/m1/s1 BJVDGVPUXJNXHR-QGZVFWFLSA-N OCCc1c(OC)ccc2c1O[C@H](CC2)c1ccc(cc1O)O NPC182057 (2R)-2-[[4-[(2-Amino-5-Formyl-4-Oxo-1,6,7,8-Tetrahydropteridin-6-Yl)Methylamino]Benzoyl]Amino]Pentanedioic Acid (2R)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid CHEMBL224622 54575 NPC182057 C20H23N7O7 473.17 -3.7521 2.12 -0.04 14 8 216.54 14 3 34 3 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m1/s1 VVIAGPKUTFNRDU-ZGTCLIOFSA-N O=CN1C(CNc2ccc(cc2)C(=O)N[C@@H](C(=O)O)CCC(=O)O)CNc2c1c(O)nc(=N)[nH]2 NPC53449 (2R)-2-Amino-3-Methylselanylpropanoic Acid (2R)-2-amino-3-methylselanylpropanoic acid CHEMBL62382 147004;45266674 UNPD164970 NPC53449 C4H9NO2Se 182.98 -1.0329 1.46 -2.466 3 2 63.32 6 0 8 0 InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 XDSSPSLGNGIIHP-VKHMYHEASA-N C[Se]C[C@@H](C(=O)O)N NPC19044 (2R)-2-Hydroxybutanedioic Acid (2R)-2-hydroxybutanedioic acid CHEMBL225986 92824 UNPD153985 40678 NPC19044 C4H6O5 134.02 -1.0622 1.35 -1.474 5 3 94.83 6 0 9 0 InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 BJEPYKJPYRNKOW-UWTATZPHSA-N OC(=O)C[C@H](C(=O)O)O NPC169050 (2R)-4-Methoxy-2-[(Z)-2-Phenylethenyl]-2,3-Dihydropyran-6-One (2R)-4-methoxy-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one CHEMBL1473874 6604256 ZINC000013704159 12180 NPC169050 C14H14O3 230.09 0.4444 2.67 4.783 3 0 35.53 4 2 17 0 InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7-/t12-/m0/s1 XEAQIWGXBXCYFX-KRZKBDHCSA-N COC1=CC(=O)O[C@H](C1)/C=C\c1ccccc1 NPC219582 (2R)-5,7-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-2,3-Dihydrochromen-4-One (2R)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL1589200 676152 UNPD45738 NPC219582 C16H14O6 302.08 -1.8662 2.56 0.453 1 3 96.22 6 3 22 0 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m1/s1 AIONOLUJZLIMTK-CQSZACIVSA-N COc1ccc(cc1O)[C@H]1CC(=O)c2c(O1)cc(cc2O)O NPC190184 (2R)-5-Amino-2-Azaniumyl-5-Oxopentanoate (2R)-5-amino-2-azaniumyl-5-oxopentanoate CHEMBL1232207 6992096;145815 NPC190184 C5H10N2O3 146.07 -1.4816 1.46 -2.943 5 4 107.4 7 0 10 0 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 ZDXPYRJPNDTMRX-GSVOUGTGSA-N OC(=N)CC[C@H](C(=O)O)N NPC188022 (2R)-7,4'-Dihydroxy-5-Methoxy-8-Methylflavan (2R)-2-(4-hydroxyphenyl)-5-methoxy-8-methyl-3,4-dihydro-2H-chromen-7-ol CHEMBL1080978 44479223 ZINC000049793150 NPC188022 C17H18O4 286.12 -0.7605 2.89 2.601 0 2 58.92 6 3 21 0 InChI=1S/C17H18O4/c1-10-14(19)9-16(20-2)13-7-8-15(21-17(10)13)11-3-5-12(18)6-4-11/h3-6,9,15,18-19H,7-8H2,1-2H3/t15-/m1/s1 URQUSRJQNKCRCO-OAHLLOKOSA-N COc1cc(O)c(c2c1CC[C@@H](O2)c1ccc(cc1)O)C NPC72649 (2R)-Naringenin-5-O-Beta-D-Glucopyranoside (2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL2152489 3083618 ZINC000028537532 19176 NPC72649 C21H22O10 434.12 -3.5613 2.67 -0.211 6 6 166.14 10 4 31 1 InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2/t13-,16-,18-,19+,20-,21-/m1/s1 MFQIWHVVFBCURA-KYSZGLPYSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@@H](O3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC257847 (2R)-Pterosin B 14-O-Beta-(4'-P-Coumaroyl)-Glucopyranoside [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(2R)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL256094 24800715 UNPD90112 NPC257847 C29H34O9 526.22 -0.0338 3.66 3.404 8 4 142.75 16 4 38 0 InChI=1S/C29H34O9/c1-15-12-19-13-16(2)25(33)24(19)17(3)21(15)10-11-36-29-27(35)26(34)28(22(14-30)37-29)38-23(32)9-6-18-4-7-20(31)8-5-18/h4-9,12,16,22,26-31,34-35H,10-11,13-14H2,1-3H3/b9-6+/t16-,22-,26-,27-,28-,29-/m1/s1 DGOOMWFMTZLGGS-PBRNXLBUSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@@H](C3)C)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O NPC160156 (2R,3R)-(+)-Glucodistylin (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL2332678 14187089 ZINC000013515282 NPC160156 C21H22O12 466.11 -4.6738 2.45 -1.509 7 8 206.6 12 4 33 1 InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19-,20+,21+/m1/s1 FVQOMEDMFUMIMO-UTZHSPHRSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC20530 (2R,3R)-2-(2,4-Dihydroxy-Phenyl)-3,7-Dihydroxy-8-(5-Hydroxy-2-Isopropenyl-5-Methyl-Hexyl)-5-Methoxy-Chroman-4-One (2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one CHEMBL77703 10254216 12357 NPC20530 C26H32O8 472.21 -0.7044 3.44 2.387 3 5 136.68 17 3 34 0 InChI=1S/C26H32O8/c1-13(2)14(8-9-26(3,4)32)10-17-19(29)12-20(33-5)21-22(30)23(31)25(34-24(17)21)16-7-6-15(27)11-18(16)28/h6-7,11-12,14,23,25,27-29,31-32H,1,8-10H2,2-5H3/t14?,23-,25+/m0/s1 YWHHRFNOJTVNBI-SBCNVUAESA-N COc1cc(O)c(c2c1C(=O)[C@H](O)[C@H](O2)c1ccc(cc1O)O)CC(C(=C)C)CCC(O)(C)C NPC222185 (2R,3R)-5,7-Diacetoxy-2-(3,4,5-Triacetoxyphenyl)-3,4-Dihydro-2H-Chromen-3-Yl 3,4,5-Triacetoxybenzoate [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triacetyloxybenzoate CHEMBL235389 11787645 ZINC000095607411 NPC222185 C38H34O19 794.17 -0.9332 3.55 4.898 10 0 245.93 28 4 57 1 InChI=1S/C38H34O19/c1-16(39)48-26-13-28(49-17(2)40)27-15-34(57-38(47)25-11-32(52-20(5)43)37(55-23(8)46)33(12-25)53-21(6)44)35(56-29(27)14-26)24-9-30(50-18(3)41)36(54-22(7)45)31(10-24)51-19(4)42/h9-14,34-35H,15H2,1-8H3/t34-,35-/m1/s1 SVHJCTSSYQPWEV-VSJLXWSYSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C)c1cc(OC(=O)C)c(c(c1)OC(=O)C)OC(=O)C NPC122828 (2R,3R)-Alpinone (2R,3R)-3,5-dihydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL1081328 46883390 UNPD53801 NPC122828 C16H14O5 286.08 -1.5978 2.67 2.677 2 2 75.99 5 3 21 0 InChI=1S/C16H14O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,15-17,19H,1H3/t15-,16+/m0/s1 QPOCKDYYXFOBCM-JKSUJKDBSA-N COc1cc2O[C@H](c3ccccc3)[C@H](C(=O)c2c(c1)O)O NPC214246 (2R,3R,4E)-2-(4-Hydroxyphenyl)-4-[(4-Hydroxyphenyl)Methylidene]-5-Oxooxolane-3-Carboxylic Acid (2R,3R,4E)-2-(4-hydroxyphenyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid CHEMBL458256 11381796 UNPD40719 NPC214246 C18H14O6 326.08 -1.1744 2.78 2.519 4 3 104.06 6 3 24 0 InChI=1S/C18H14O6/c19-12-5-1-10(2-6-12)9-14-15(17(21)22)16(24-18(14)23)11-3-7-13(20)8-4-11/h1-9,15-16,19-20H,(H,21,22)/b14-9+/t15-,16+/m1/s1 VCGDDWQSRJLRHG-MMJTVPDGSA-N Oc1ccc(cc1)/C=C\1/C(=O)O[C@H]([C@@H]1C(=O)O)c1ccc(cc1)O NPC311668 (2R,3R,4R)-2-(Hydroxymethyl)Pyrrolidine-3,4-Diol (2R,3R,4R)-2-(hydroxymethyl)pyrrolidine-3,4-diol CHEMBL80254 451991 ZINC000001492250 40775 NPC311668 C5H11NO3 133.07 -1.9293 1.57 -0.686 4 4 72.72 4 1 9 0 InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m1/s1 OQEBIHBLFRADNM-UOWFLXDJSA-N OC[C@H]1NC[C@H]([C@@H]1O)O NPC101139 (2R,3R,4S)-2-(((R)-2-Hydroxy-1-Phenylethylamino)Methyl)Pyrrolidine-3,4-Diol (2R,3R,4S)-2-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol CHEMBL425723 11425273 8244 NPC101139 C13H20N2O3 252.15 -2.3885 2.34 1.873 5 5 84.75 8 2 18 0 InChI=1S/C13H20N2O3/c16-8-11(9-4-2-1-3-5-9)14-6-10-13(18)12(17)7-15-10/h1-5,10-18H,6-8H2/t10-,11+,12+,13-/m1/s1 OGMKEJTXCCFISS-MROQNXINSA-N OC[C@@H](c1ccccc1)NC[C@H]1NC[C@@H]([C@@H]1O)O NPC178449 (2R,3R,4S,5S,6R)-2-[(3R)-1,7-Bis(4-Hydroxyphenyl)Heptan-3-Yl]Oxy-6-[[(2R,3R,4R)-3,4-Dihydroxy-4-(Hydroxymethyl)Oxolan-2-Yl]Oxymethyl]Oxane-3,4,5-Triol (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol CHEMBL1774773 21637600 ZINC000071329358 NPC178449 C30H42O12 594.27 -5.6141 3.44 2.709 10 8 198.76 22 4 42 2 InChI=1S/C30H42O12/c31-16-30(38)17-40-29(27(30)37)39-15-23-24(34)25(35)26(36)28(42-23)41-22(14-9-19-7-12-21(33)13-8-19)4-2-1-3-18-5-10-20(32)11-6-18/h5-8,10-13,22-29,31-38H,1-4,9,14-17H2/t22-,23-,24-,25+,26-,27+,28-,29-,30-/m1/s1 JLMGCBFIPZDHLZ-GYOMMSMMSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(cc2)O)CCCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC218041 (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-Hydroxy-1-(4-Hydroxy-3,5-Dimethoxyphenyl)-3-(Hydroxymethyl)-6,8-Dimethoxy-1,2,3,4-Tetrahydronaphthalen-2-Yl]Methoxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL464198 10483388 ZINC000038143579 NPC218041 C28H38O13 582.23 -4.0646 3.11 -0.935 7 7 196.99 21 4 41 1 InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,25-,26+,28+/m0/s1 PQQRNPDHSJDAGV-HQSXISOASA-N OC[C@@H]1Cc2cc(OC)c(c(c2[C@@H]([C@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O NPC157514 (2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]Oxane-2,3,4,5-Tetrol (2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol CHEMBL1360334 441422 ZINC000004097481 NPC157514 C12H22O11 342.12 -4.2603 1.57 -3.234 11 8 189.53 12 2 23 2 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 DLRVVLDZNNYCBX-LIZSDCNHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC144995 (2R,3R,5R)-2,3-Epoxy-6,9-Humuladien-5-Ol-8-One (1R,4E,7E,9R,11S)-9-hydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one CHEMBL513372 11357143 7104 NPC144995 C15H22O3 250.16 1.6831 2.78 1.942 3 1 49.83 5 2 18 0 InChI=1S/C15H22O3/c1-10-7-11(16)8-15(4)13(18-15)9-14(2,3)6-5-12(10)17/h5-7,11,13,16H,8-9H2,1-4H3/b6-5+,10-7+/t11-,13+,15-/m0/s1 RTKZIRJGSBHFAV-BKHUMSDISA-N O[C@H]1/C=C(\C)/C(=O)/C=C/C(C[C@@H]2[C@@](C1)(C)O2)(C)C NPC78770 (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-Dihydro-2H-Chromene-3,5,7-Triol;Hydrate (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate CHEMBL1256783 107957 NPC78770 C15H14O6.H2O 290.08 -2.494 2.45 0.406 1 5 110.38 6 3 21 0 InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-5,13,15-20H,6H2;1H2/t13-,15+;/m0./s1 OFUMQWOJBVNKLR-NQQJLSKUSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O.O NPC260491 (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxy-2,3-Dihydrochromen-4-One (2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one CHEMBL221328 712318 ZINC000000105086 5698 NPC260491 C15H12O7 304.06 -2.9269 2.34 0.028 2 5 127.45 6 3 22 0 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m1/s1 CXQWRCVTCMQVQX-HUUCEWRRSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@@H](C(=O)c2c(c1)O)O NPC50380 (2R,3S)-2-(3-Hydroxy-5-Methoxyphenyl)-N-[2-(4-Hydroxyphenyl)Ethyl]-6-[(E)-3-[2-(4-Hydroxyphenyl)Ethylamino]-3-Oxoprop-1-Enyl]-2,3-Dihydro-1,4-Benzodioxine-3-Carboxamide (2R,3S)-2-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-6-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide CHEMBL2337122 71521886 UNPD212756 NPC50380 C35H34N2O8 610.23 -1.6645 4.21 5.686 4 5 153.56 17 5 45 2 InChI=1S/C35H34N2O8/c1-43-29-20-25(19-28(40)21-29)33-34(35(42)37-17-15-23-4-10-27(39)11-5-23)45-31-18-24(6-12-30(31)44-33)7-13-32(41)36-16-14-22-2-8-26(38)9-3-22/h2-13,18-21,33-34,38-40H,14-17H2,1H3,(H,36,41)(H,37,42)/b13-7+/t33-,34+/m1/s1 ABUYVRIWKJMSGL-RULIJYEHSA-N COc1cc(O)cc(c1)[C@H]1Oc2ccc(cc2O[C@@H]1C(=NCCc1ccc(cc1)O)O)/C=C/C(=NCCc1ccc(cc1)O)O NPC179250 (2R,3S)-2-(3-Hydroxy-5-Methoxyphenyl)-N-[2-(4-Hydroxyphenyl)Ethyl]-6-[(Z)-3-[2-(4-Hydroxyphenyl)Ethylamino]-3-Oxoprop-1-Enyl]-2,3-Dihydro-1,4-Benzodioxine-3-Carboxamide (2R,3S)-2-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-6-[(Z)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide CHEMBL2337121 71521887 UNPD214836 NPC179250 C35H34N2O8 610.23 -1.6645 4.21 5.686 4 5 153.56 17 5 45 2 InChI=1S/C35H34N2O8/c1-43-29-20-25(19-28(40)21-29)33-34(35(42)37-17-15-23-4-10-27(39)11-5-23)45-31-18-24(6-12-30(31)44-33)7-13-32(41)36-16-14-22-2-8-26(38)9-3-22/h2-13,18-21,33-34,38-40H,14-17H2,1H3,(H,36,41)(H,37,42)/b13-7-/t33-,34+/m1/s1 ABUYVRIWKJMSGL-HYKZEENLSA-N COc1cc(O)cc(c1)[C@H]1Oc2ccc(cc2O[C@@H]1C(=NCCc1ccc(cc1)O)O)/C=C\C(=NCCc1ccc(cc1)O)O NPC246177 (2R,3S)-2-[(3E)-4,8-Dimethyl-6-Oxonona-3,7-Dienyl]-7-Hydroxy-2,3-Dimethyl-3H-Furo[3,2-C]Chromen-4-One (2R,3S)-2-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one CHEMBL459918 10992937 ZINC000100088895 NPC246177 C24H28O5 396.19 2.0538 3.55 4.045 3 1 72.83 12 3 29 0 InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h7-9,11,13,16,25H,6,10,12H2,1-5H3/b15-7+/t16-,24+/m0/s1 VFFCJVAKVAWFMA-TVBPSSQPSA-N C/C(=C\CC[C@@]1(C)Oc2c([C@@H]1C)c(=O)oc1c2ccc(c1)O)/CC(=O)C=C(C)C NPC208676 (2R,3S)-Pterosin C 3-O-Beta-(4'-P-Coumaroyl)-Glucopyranoside [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2R)-5-(2-hydroxyethyl)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-1-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL257383 24800718 UNPD17972 NPC208676 C29H34O10 542.22 -0.8657 3.55 2.163 9 5 162.98 17 4 39 0 InChI=1S/C29H34O10/c1-14-12-20-23(15(2)19(14)10-11-30)24(34)16(3)27(20)39-29-26(36)25(35)28(21(13-31)37-29)38-22(33)9-6-17-4-7-18(32)8-5-17/h4-9,12,16,21,25-32,35-36H,10-11,13H2,1-3H3/b9-6+/t16-,21+,25+,26+,27-,28+,29-/m0/s1 XHAHKCFIMDRADG-KDMLICHCSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@@H]([C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)C NPC22918 (2R,3S,4R,5R,6S)-2-[[(1As,1Bs,2S,5Ar,6S,6As)-1A-(Hydroxymethyl)-6-Methoxy-2,5A,6,6A-Tetrahydro-1Bh-Oxireno[5,6]Cyclopenta[1,3-C]Pyran-2-Yl]Oxy]-6-(Hydroxymethyl)Oxane-3,4,5-Triol (2R,3S,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-6-methoxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL1608702 44144291 MOL007669 NPC22918 C16H24O10 376.14 -3.9348 2.12 -2.188 10 5 150.6 11 4 26 0 InChI=1S/C16H24O10/c1-22-12-6-2-3-23-14(8(6)16(5-18)13(12)26-16)25-15-11(21)10(20)9(19)7(4-17)24-15/h2-3,6-15,17-21H,4-5H2,1H3/t6-,7+,8-,9+,10-,11+,12+,13+,14+,15-,16-/m1/s1 CQHVYUDLQLYNAI-ZVQRBJDRSA-N CO[C@H]1[C@@H]2C=CO[C@H]([C@@H]2[C@@]2([C@H]1O2)CO)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O NPC43872 (2R,3S,4S,10Bs)-3,4,8,10-Tetrahydroxy-2-(Hydroxymethyl)-9-Methoxy-3,4,4A,10B-Tetrahydro-2H-Pyrano[3,2-C]Isochromen-6-One (2R,3S,4S,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one CHEMBL1512567 24982180 2312 NPC43872 C14H16O9 328.08 -2.8389 2.01 -2.021 6 5 145.91 8 3 23 0 InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13?/m1/s1 YWJXCIXBAKGUKZ-KRGNRWPNSA-N OC[C@H]1O[C@@H]2C([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC NPC31496 (2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-Methylbut-3-En-2-Yloxy)Oxane-3,4,5-Triol (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methylbut-3-en-2-yloxy)oxane-3,4,5-triol CHEMBL1395434 5316128 ZINC000033830361 4226 NPC31496 C11H20O6 248.13 -0.9056 2.01 -0.356 6 4 99.38 10 1 17 0 InChI=1S/C11H20O6/c1-4-11(2,3)17-10-9(15)8(14)7(13)6(5-12)16-10/h4,6-10,12-15H,1,5H2,2-3H3/t6-,7-,8+,9-,10+/m1/s1 ZEGGZNOPAPRAIG-SPFKKGSWSA-N OC[C@H]1O[C@@H](OC(C=C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC301651 (2R,3S,4S,6S)-2-(4-Hydroxyphenyl)-6-[2-(4-Hydroxyphenyl)Ethyl]Oxane-3,4-Diol (2R,3S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-3,4-diol CHEMBL478747 10616408 UNPD187016 NPC301651 C19H22O5 330.15 -2.7105 3 2.878 3 4 90.15 8 3 24 0 InChI=1S/C19H22O5/c20-14-6-1-12(2-7-14)3-10-16-11-17(22)18(23)19(24-16)13-4-8-15(21)9-5-13/h1-2,4-9,16-23H,3,10-11H2/t16-,17-,18-,19+/m0/s1 RBJGEWFAPDFFEA-CADBVGFASA-N Oc1ccc(cc1)CC[C@H]1C[C@H](O)[C@@H]([C@H](O1)c1ccc(cc1)O)O NPC473680 (2R,4As,6Ar,6Ar,6Br,8Ar,10S,12Ar,14Bs)-10-Hydroxy-6A-[(Z)-4-(4-Hydroxy-3-Methoxyphenyl)-2-Oxobut-3-Enyl]-2,6B,9,9,12A-Pentamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydro-1H-Picene-4A-Carboxylic Acid (2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(Z)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-2,6b,9,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL449066 44583701 NPC473680 C39H54O6 618.39 0.2614 5.09 8.714 4 3 104.06 15 6 45 1 InChI=1S/C39H54O6/c1-24-13-18-38(34(43)44)19-20-39(23-26(40)9-7-25-8-11-29(41)30(22-25)45-6)27(28(38)21-24)10-12-32-36(4)16-15-33(42)35(2,3)31(36)14-17-37(32,39)5/h7-11,22,24,28,31-33,41-42H,12-21,23H2,1-6H3,(H,43,44)/b9-7-/t24-,28+,31+,32-,33+,36+,37-,38+,39+/m1/s1 XPFZMNVQNXAVPE-SLRGQNDKSA-N COc1cc(/C=C\C(=O)C[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C[C@@H](CC4)C)C(=O)O)ccc1O NPC473556 (2R,6S)-2-(4-Hydroxyphenyl)-6-[2-(4-Hydroxyphenyl)Ethyl]Oxane-3,4-Diol (2R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-3,4-diol CHEMBL445534 44584769 NPC473556 C19H22O5 330.15 -2.7105 3 2.878 3 4 90.15 8 3 24 0 InChI=1S/C19H22O5/c20-14-6-1-12(2-7-14)3-10-16-11-17(22)18(23)19(24-16)13-4-8-15(21)9-5-13/h1-2,4-9,16-23H,3,10-11H2/t16-,17?,18?,19+/m0/s1 RBJGEWFAPDFFEA-MKCYZYCBSA-N Oc1ccc(cc1)CC[C@H]1CC(O)C([C@H](O1)c1ccc(cc1)O)O NPC274499 (2S)-1,1-Dimethylpyrrolidin-1-Ium-2-Carboxylate (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate CHEMBL1456892 115244 UNPD166759 NPC274499 C7H13NO2 143.09 -2.8784 1.9 -0.618 2 0 40.13 4 1 10 0 InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-N [O-]C(=O)[C@@H]1CCC[N+]1(C)C NPC21693 (2S)-1-Linoleoyl-2-Palmitoyl-3-O-Beta-D-Galactopyranosylglycerol [(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate CHEMBL448268 44593355 UNPD94254 NPC21693 C43H78O10 754.56 -6.7832 5.09 14.087 10 4 151.98 43 1 53 2 InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37,40-44,47-49H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-,37-,40+,41+,42-,43-/m1/s1 QOCWWAJCODFCIV-OSTDEYQUSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC NPC147145 (2S)-2,3-Dihydrotephroapollin C (2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL2408952 52316190 ZINC000049180976 NPC147145 C21H22O4 338.15 0.1163 3.33 4.357 2 1 55.76 8 3 25 0 InChI=1S/C21H22O4/c1-21(2,23)12-11-16-18(24-3)10-9-15-17(22)13-19(25-20(15)16)14-7-5-4-6-8-14/h4-12,19,23H,13H2,1-3H3/b12-11+/t19-/m0/s1 DSOKHRJRTZPRBU-CVTTXWKISA-N COc1ccc2c(c1/C=C/C(O)(C)C)O[C@@H](CC2=O)c1ccccc1 NPC471285 (2S)-2,3-Dihydrotephroglabrin (2S)-8-(5,5-dimethyl-4-oxofuran-3-yl)-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL2408951 72189489 NPC471285 C22H20O5 364.13 -0.5579 3.33 4.029 3 0 61.83 6 4 27 0 InChI=1S/C22H20O5/c1-22(2)21(24)15(12-26-22)19-17(25-3)10-9-14-16(23)11-18(27-20(14)19)13-7-5-4-6-8-13/h4-10,12,18H,11H2,1-3H3/t18-/m0/s1 MWZIKFXFEIAQDO-SFHVURJKSA-N COc1ccc2c(c1C1=COC(C1=O)(C)C)O[C@@H](CC2=O)c1ccccc1 NPC473996 (2S)-2',4'-Dihydroxy-2' '-(1-Hydroxy-1-Methylethyl)Dihydrofuro[2,3-H]Flavanone (2S)-2-(2,4-dihydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one CHEMBL457678 10291777 NPC473996 C20H20O6 356.13 -1.3624 3 1.458 2 3 96.22 7 4 26 0 InChI=1S/C20H20O6/c1-20(2,24)18-8-13-16(25-18)6-5-12-15(23)9-17(26-19(12)13)11-4-3-10(21)7-14(11)22/h3-7,17-18,21-22,24H,8-9H2,1-2H3/t17-,18?/m0/s1 JXVOAHGNNBAJCD-ZENAZSQFSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)c1CC(Oc1cc2)C(O)(C)C NPC102540 (2S)-2',4'-Dihydroxy-7-Methoxy-8-Prenylflavan 4-[(2S)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol CHEMBL463255 44567161 6000 NPC102540 C21H24O5 356.16 0.0146 3.22 2.996 0 3 79.15 10 3 26 0 InChI=1S/C21H24O5/c1-12(2)4-6-16-20(25-3)11-18(24)15-8-9-19(26-21(15)16)14-7-5-13(22)10-17(14)23/h4-5,7,10-11,19,22-24H,6,8-9H2,1-3H3/t19-/m0/s1 NKWZCXSFJQEDSE-IBGZPJMESA-N COc1cc(O)c2c(c1CC=C(C)C)O[C@@H](CC2)c1ccc(cc1O)O NPC470549 (2S)-2-[3-(Cyanomethyl)-4-Methoxy-1H-Indol-7-Yl]-2-(1H-Indol-3-Yl)Acetonitrile (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(1H-indol-3-yl)acetonitrile CHEMBL2063173 70690687 NPC470549 C21H16N4O 340.13 -0.9331 3.22 2.274 4 2 88.39 5 4 26 0 InChI=1S/C21H16N4O/c1-26-19-7-6-15(21-20(19)13(8-9-22)11-25-21)16(10-23)17-12-24-18-5-3-2-4-14(17)18/h2-7,11-12,16,24-25H,8H2,1H3/t16-/m1/s1 VFCSQPLDMATYSC-MRXNPFEDSA-N N#C[C@@H](c1c[nH]c2c1cccc2)c1ccc(c2c1[nH]cc2CC#N)OC NPC170114 (2S)-2-[3-(Cyanomethyl)-4-Methoxy-1H-Indol-7-Yl]-2-(4-Methoxy-1H-Indol-3-Yl)Acetonitrile (2S)-2-[3-(cyanomethyl)-4-methoxy-1H-indol-7-yl]-2-(4-methoxy-1H-indol-3-yl)acetonitrile CHEMBL2063174 70690688 UNPD227186 NPC170114 C22H18N4O2 370.14 -0.9849 3.22 1.619 4 2 97.62 7 4 28 0 InChI=1S/C22H18N4O2/c1-27-18-5-3-4-17-21(18)16(12-25-17)15(10-24)14-6-7-19(28-2)20-13(8-9-23)11-26-22(14)20/h3-7,11-12,15,25-26H,8H2,1-2H3/t15-/m1/s1 PDIDHZDRZQKFOX-OAHLLOKOSA-N N#C[C@@H](c1c[nH]c2c1c(OC)ccc2)c1ccc(c2c1[nH]cc2CC#N)OC NPC306238 (2S)-2-Acetamido-3-Sulfanylpropanoic Acid (2S)-2-acetamido-3-sulfanylpropanoic acid CHEMBL507900 94364 NPC306238 C5H9NO3S 163.03 0.054 1.46 0.047 4 2 108.69 7 0 10 0 InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m1/s1 PWKSKIMOESPYIA-SCSAIBSYSA-N SC[C@H](C(=O)O)N=C(O)C NPC181588 (2S)-2-Amino-3-(2-Aminoethoxy)Propanoic Acid (2S)-2-amino-3-(2-aminoethoxy)propanoic acid CHEMBL1234985 160555 UNPD114599 NPC181588 C5H12N2O3 148.08 -2.016 1.46 -4.213 5 3 98.57 8 0 10 0 InChI=1S/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 SLTGLTLBIVDQKE-BYPYZUCNSA-N N[C@H](C(=O)O)COCCN NPC129889 (2S)-2-Hydroxy-2-(4-Hydroxy-3-Methoxyphenyl)Acetic Acid (2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid CHEMBL1603851 736172 NPC129889 C9H10O5 198.05 -1.3693 1.9 -0.146 3 3 86.99 7 1 14 0 InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 CGQCWMIAEPEHNQ-QMMMGPOBSA-N COc1cc(ccc1O)[C@@H](C(=O)O)O NPC175852 (2S)-2-Hydroxy-2-Phenylacetic Acid (2S)-2-hydroxy-2-phenylacetic acid CHEMBL58910 439616 UNPD114172 NPC175852 C8H8O3 152.05 -0.8572 2.01 1.894 3 2 57.53 4 1 11 0 InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 IWYDHOAUDWTVEP-ZETCQYMHSA-N O[C@@H](c1ccccc1)C(=O)O NPC235217 (2S)-2'-Methoxykurarinone (2S)-7-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one CHEMBL496451 11982641 ZINC000014711635 NPC235217 C27H32O6 452.22 1.3299 3.77 4.349 1 2 85.22 15 3 33 0 InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-21(29)13-25(32-6)26-22(30)14-24(33-27(20)26)19-10-9-18(28)12-23(19)31-5/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17-,24+/m1/s1 KTAQQSUPNZAWEY-OSPHWJPCSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1OC)O)C[C@H](C(=C)C)CC=C(C)C NPC474024 (2S)-3',4',5,7,8'-Pentahydroxy-2',2'-Dimethyl-7'-(3-Methylbut-2-Enyl)-2,6'-Bichroman-4-One (2S)-5,7-dihydroxy-2-[3,4,8-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-2,3-dihydrochromen-4-one CHEMBL458620 44589219 NPC474024 C25H28O8 456.18 -0.5184 3.33 1.364 3 5 136.68 12 4 33 0 InChI=1S/C25H28O8/c1-11(2)5-6-13-14(9-15-22(30)24(31)25(3,4)33-23(15)21(13)29)18-10-17(28)20-16(27)7-12(26)8-19(20)32-18/h5,7-9,18,22,24,26-27,29-31H,6,10H2,1-4H3/t18-,22?,24?/m0/s1 CNJVHHYFXJIZHZ-IYHNFFKESA-N CC(=CCc1c(cc2c(c1O)OC(C(C2O)O)(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC474023 (2S)-3',4',5,7-Tetrahydroxy-2',2'-Dimethyl-8'-(3-Methylbut-2-Enyl)-2,6'-Bichroman-4-One (2S)-2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL458619 44589218 NPC474023 C25H28O7 440.18 -0.0581 3.44 2.327 3 4 116.45 11 4 32 0 InChI=1S/C25H28O7/c1-12(2)5-6-13-7-14(8-16-22(29)24(30)25(3,4)32-23(13)16)19-11-18(28)21-17(27)9-15(26)10-20(21)31-19/h5,7-10,19,22,24,26-27,29-30H,6,11H2,1-4H3/t19-,22?,24?/m0/s1 KYGXFLIBLYFPAZ-HRRASNIPSA-N CC(=CCc1cc(cc2c1OC(C)(C)C(C2O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC474021 (2S)-3',5,7-Trihydroxy-2',2'-Dimethyl-8'-(3-Methylbut-2-Enyl)-2,6'-Bichroman-4-One (2S)-5,7-dihydroxy-2-[3-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-2,3-dihydrochromen-4-one CHEMBL458555 44589132 NPC474021 C25H28O6 424.19 0.515 3.55 2.928 2 3 96.22 10 4 31 0 InChI=1S/C25H28O6/c1-13(2)5-6-14-7-15(8-16-9-22(29)25(3,4)31-24(14)16)20-12-19(28)23-18(27)10-17(26)11-21(23)30-20/h5,7-8,10-11,20,22,26-27,29H,6,9,12H2,1-4H3/t20-,22?/m0/s1 WJBWITXUNBMVLF-AIBWNMTMSA-N CC(=CCc1cc(cc2c1OC(C)(C)C(C2)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC473990 (2S)-3',5,7-Trihydroxy-8'-Methoxy-2',2'-Dimethyl-2,6'-Bichroman-4-One (2S)-5,7-dihydroxy-2-(3-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2,3-dihydrochromen-4-one CHEMBL457525 25147601 NPC473990 C21H22O7 386.14 -1.4142 3 1.014 2 3 105.45 8 4 28 0 InChI=1S/C21H22O7/c1-21(2)18(25)6-11-4-10(5-17(26-3)20(11)28-21)15-9-14(24)19-13(23)7-12(22)8-16(19)27-15/h4-5,7-8,15,18,22-23,25H,6,9H2,1-3H3/t15-,18?/m0/s1 HTNJCCKJJVLCTO-BUSXIPJBSA-N COc1cc(cc2c1OC(C)(C)C(C2)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC287789 (2S)-3-[(2S,3S)-5,7-Dihydroxy-2-(4-Methoxyphenyl)-4-Oxo-2,3-Dihydrochromen-3-Yl]-5,7-Dihydroxy-2-(4-Methoxyphenyl)-2,3-Dihydrochromen-4-One (2S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL1545093 16745525 3459 NPC287789 C32H26O10 570.15 -3.1708 3.88 2.362 2 4 151.98 11 6 42 0 InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28?,31-,32-/m1/s1 BTCICADMSGBCKA-VGVWILAUSA-N COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)C1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O NPC180363 (2S)-4-[(15S)-15-Hydroxy-15-[(2S,5R)-5-[(1R)-1-Hydroxyundecyl]Oxolan-2-Yl]Pentadecyl]-2-Methyl-2H-Furan-5-One (2S)-4-[(15S)-15-hydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one CHEMBL499513 44577077 UNPD12908 NPC180363 C35H64O5 564.48 -7.8926 4.76 12.199 5 2 75.99 30 2 40 2 InChI=1S/C35H64O5/c1-3-4-5-6-7-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-11-9-8-10-12-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32-,33+,34-/m0/s1 YWTXVAUUCWGHSO-FAHZHRATSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O NPC311753 (2S)-5-(Diaminomethylideneazaniumyl)-2-(Phenylmethoxycarbonylamino)Pentanoate (2S)-5-(diaminomethylideneazaniumyl)-2-(phenylmethoxycarbonylamino)pentanoate CHEMBL1423296 1549129;71055 NPC311753 C14H20N4O4 308.15 -0.95 2.12 0.611 8 5 141.02 13 1 22 0 InChI=1S/C14H20N4O4/c15-13(16)17-8-4-7-11(12(19)20)18-14(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)(H4,15,16,17)/t11-/m0/s1 SJSSFUMSAFMFNM-NSHDSACASA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(OCc1ccccc1)O NPC296490 (2S)-5,7,2',4'-Tetrahydroxyflavanone (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL458395 10356745 ZINC000014728050 NPC296490 C15H12O6 288.06 -2.2747 2.45 -0.066 1 4 107.22 5 3 21 0 InChI=1S/C15H12O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2/t13-/m0/s1 QBLQLKNOKUHRCH-ZDUSSCGKSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC24136 (2S)-5,7,3',5'-Tetrahydroxy-8-[3'',8''-Dimethylocta-2''(E),7''-Dienyl]Flavonone (2S)-2-(3,5-dihydroxyphenyl)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL1689342 51041756 UNPD200031 NPC24136 C25H28O6 424.19 0.8349 3.55 3.226 1 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-21(29)24-22(30)13-23(31-25(19)24)16-9-17(26)11-18(27)10-16/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+/t23-/m0/s1 CUAHQWHCZQIDAM-KETROQBRSA-N C/C(=C\Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1cc(O)cc(c1)O)O)/CCC=C(C)C NPC291878 (2S)-5,7,3'-Trihydroxy-4'-Methoxy-8-(3''-Methylbut-2''-Enyl)-Flavonone (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL1689340 14259001 ZINC000066113544 NPC291878 C21H22O6 370.14 0.0112 3.11 1.923 1 3 96.22 10 3 27 0 InChI=1S/C21H22O6/c1-11(2)4-6-13-14(22)9-16(24)20-17(25)10-19(27-21(13)20)12-5-7-18(26-3)15(23)8-12/h4-5,7-9,19,22-24H,6,10H2,1-3H3/t19-/m0/s1 MDRKJMLXLVCUIU-IBGZPJMESA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O NPC475784 (2S)-5,7-Dihydroxy-2'-(Hydroxymethyl)-8'-Methoxy-2'-Methyl-2,6'-Bichroman-4-One (2S)-5,7-dihydroxy-2-[2-(hydroxymethyl)-8-methoxy-2-methylchromen-6-yl]-2,3-dihydrochromen-4-one CHEMBL515537 25147600 NPC475784 C21H20O7 384.12 -1.3863 3 0.721 2 3 105.45 8 4 28 0 InChI=1S/C21H20O7/c1-21(10-22)4-3-11-5-12(6-18(26-2)20(11)28-21)16-9-15(25)19-14(24)7-13(23)8-17(19)27-16/h3-8,16,22-24H,9-10H2,1-2H3/t16-,21?/m0/s1 DNWBCRWFRVKNFW-BJQOMGFOSA-N COc1cc(cc2c1OC(C)(CO)C=C2)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC40033 (2S)-6-(Gamma,Gamma-Dimethylallyl)-3',4'-Dimethoxy-6'',6''-Dimethylpyran[2'',3'':7,8]Flavanone (2S)-2-(3,4-dimethoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one CHEMBL516860 44559078 UNPD97346 NPC40033 C27H30O5 434.21 2.2481 3.88 4.805 1 0 53.99 11 4 32 0 InChI=1S/C27H30O5/c1-16(2)7-8-18-13-20-21(28)15-23(17-9-10-22(29-5)24(14-17)30-6)31-26(20)19-11-12-27(3,4)32-25(18)19/h7,9-14,23H,8,15H2,1-6H3/t23-/m0/s1 KJBZFWLVOZNDBN-QHCPKHFHSA-N COc1cc(ccc1OC)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1c(c2)CC=C(C)C)(C)C NPC119209 (2S)-6-(Gamma,Gamma-Dimethylallyl)-5,4'-Dihydroxy-3'-Methoxy-6'',6''-Dimethylpyran[2'',3'':7,8]Flavanone (2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one CHEMBL464609 44559077 UNPD24612 NPC119209 C26H28O6 436.19 1.3793 3.66 3.323 1 2 85.22 11 4 32 0 InChI=1S/C26H28O6/c1-14(2)6-8-16-23(29)22-19(28)13-20(15-7-9-18(27)21(12-15)30-5)31-25(22)17-10-11-26(3,4)32-24(16)17/h6-7,9-12,20,27,29H,8,13H2,1-5H3/t20-/m0/s1 KCZWDIXZSAGPCD-FQEVSTJZSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1c(c2O)CC=C(C)C)(C)C NPC192686 (2S)-6-(Gamma,Gamma-Dimethylallyl)-5-3'-Dihydroxy-4'-Methoxy-6'',6''dimethylpyran[2'',3''7,8]Flavanone (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one CHEMBL451703 44559037 UNPD152508 NPC192686 C26H28O6 436.19 1.3793 3.66 3.323 1 2 85.22 11 4 32 0 InChI=1S/C26H28O6/c1-14(2)6-8-16-23(29)22-19(28)13-21(15-7-9-20(30-5)18(27)12-15)31-25(22)17-10-11-26(3,4)32-24(16)17/h6-7,9-12,21,27,29H,8,13H2,1-5H3/t21-/m0/s1 RGXSRPKLOMKRQU-NRFANRHFSA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1c(c2O)CC=C(C)C)(C)C NPC284820 (2S)-6-(Gamma,Gamma-Dimethylallyl)-5-Hydroxy-3',4'-Dimethoxy-6'',6''-Dimethylpyran[2'',3'':7,8]Flavanone (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one CHEMBL455606 44559036 UNPD39031 NPC284820 C27H30O6 450.2 1.7878 3.77 3.842 1 1 74.22 12 4 33 0 InChI=1S/C27H30O6/c1-15(2)7-9-17-24(29)23-19(28)14-21(16-8-10-20(30-5)22(13-16)31-6)32-26(23)18-11-12-27(3,4)33-25(17)18/h7-8,10-13,21,29H,9,14H2,1-6H3/t21-/m0/s1 FUBFEZXQVKEAMQ-NRFANRHFSA-N COc1cc(ccc1OC)[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1c(c2O)CC=C(C)C)(C)C NPC11566 (2S)-7-Methoxy-8-(3-Methoxy-3-Methylbut-1-Enyl)Flavanone (2S)-7-methoxy-8-[(E)-3-methoxy-3-methylbut-1-enyl]-2-phenyl-2,3-dihydrochromen-4-one CHEMBL2408953 73349082 UNPD64859 NPC11566 C22H24O4 352.17 0.5248 3.44 4.876 2 0 44.76 9 3 26 0 InChI=1S/C22H24O4/c1-22(2,25-4)13-12-17-19(24-3)11-10-16-18(23)14-20(26-21(16)17)15-8-6-5-7-9-15/h5-13,20H,14H2,1-4H3/b13-12+/t20-/m0/s1 VGCABPVIACQUCY-SJFMBGHLSA-N COC(/C=C/c1c(OC)ccc2c1O[C@@H](CC2=O)c1ccccc1)(C)C NPC10937 (2S)-Abyssinone Ii 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL457680 14218027 12766 NPC10937 C20H20O5 340.13 0.063 3.11 2.367 1 3 86.99 8 3 25 0 InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3 CGKWSLSAYABZTL-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)C1CC(=O)c2c(O1)cc(cc2O)O)C NPC91560 (2S)-Euchrenone A7 (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL457686 44593508 ZINC000014819239 7484 NPC91560 C20H20O5 340.13 0.063 3.11 2.367 1 3 86.99 8 3 25 0 InChI=1S/C20H20O5/c1-11(2)3-5-14-16(22)8-7-15-18(24)10-19(25-20(14)15)13-6-4-12(21)9-17(13)23/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-/m0/s1 JJOUBYOHNYJCOU-IBGZPJMESA-N CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1O)O)C NPC169248 (2S)-Naringenin-5-O-Beta-D-Glucopyranoside (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL2152490 15559669 ZINC000028537536 NPC169248 C21H22O10 434.12 -3.5613 2.67 -0.211 6 6 166.14 10 4 31 1 InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-6,13,16,18-24,26-28H,7-8H2/t13-,16+,18+,19-,20+,21+/m0/s1 MFQIWHVVFBCURA-ITSUVCJSSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)C[C@H](O3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC124542 (2S)-N-Hydroxybenzylanabasine 2-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]phenol CHEMBL2386319 29955678 UNPD215159 NPC124542 C17H20N2O 268.16 -1.3383 3 3.366 2 1 36.36 4 3 20 0 InChI=1S/C17H20N2O/c20-17-9-2-1-6-15(17)13-19-11-4-3-8-16(19)14-7-5-10-18-12-14/h1-2,5-7,9-10,12,16,20H,3-4,8,11,13H2/t16-/m0/s1 QKGCWXDVBXIISA-INIZCTEOSA-N Oc1ccccc1CN1CCCC[C@H]1c1cccnc1 NPC69531 (2S,2's,3R)-5,5',7,7'-Tetrahydroxy-2,2'-Bis(4-Hydroxyphenyl)-3,8'-Bichroman-4,4'-Dione (2S)-8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL456859 467746 ZINC000026189260 31009 NPC69531 C30H22O10 542.12 -3.8083 3.66 1.143 2 6 173.98 9 6 40 1 InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-11,22,27,29,31-36H,12H2/t22-,27-,29+/m0/s1 MXEIKUWMKSYEII-DETITRACSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(c(cc2O)O)[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC170103 (2S,3R)-2-(3,4-Dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-Dihydroxyphenyl)-3,5,7-Trihydroxy-3,4-Dihydro-2H-Chromen-4-Yl]-3,4-Dihydro-2H-Chromene-3,5,7-Triol (2S,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL1590914 3246477 ZINC000003954422 NPC170103 C30H26O12 578.14 -5.1813 3.44 0.165 2 10 220.76 13 6 42 1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29-/m1/s1 XFZJEEAOWLFHDH-LEZVGZISSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC103337 (2S,3R)-2,3-Epoxy-2,3-Dihydro-8-Hydroxylapacho (1aS,7aR)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione CHEMBL2023567 70685624 UNPD209969 NPC103337 C15H14O4 258.09 0.0346 2.67 1.034 3 1 66.9 5 3 19 0 InChI=1S/C15H14O4/c1-8(2)6-7-15-13(18)11-9(4-3-5-10(11)16)12(17)14(15)19-15/h3-6,14,16H,7H2,1-2H3/t14-,15+/m0/s1 LFQYQHFKJJMVTR-LSDHHAIUSA-N CC(=CC[C@]12O[C@H]1C(=O)c1c(C2=O)c(O)ccc1)C NPC62138 (2S,3R)-2,3-Epoxy-2,3-Dihydrolapachol (1aS,7aR)-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione CHEMBL2023566 70691962 UNPD60570 NPC62138 C15H14O3 242.09 0.4949 2.78 2.419 3 0 46.67 4 3 18 0 InChI=1S/C15H14O3/c1-9(2)7-8-15-13(17)11-6-4-3-5-10(11)12(16)14(15)18-15/h3-7,14H,8H2,1-2H3/t14-,15+/m0/s1 AJPHRWUGXPZXBM-LSDHHAIUSA-N CC(=CC[C@]12O[C@H]1C(=O)c1c(C2=O)cccc1)C NPC473412 (2S,3R,4S,5R,6R)-2-[3-[(E)-2-(3,4-Dimethoxyphenyl)Ethenyl]-5-Methoxyphenoxy]-3,4,5-Trimethoxy-6-(Methoxymethyl)Oxane (2S,3R,4S,5R,6R)-2-[3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxyphenoxy]-3,4,5-trimethoxy-6-(methoxymethyl)oxane CHEMBL419924 44339901 NPC473412 C27H36O9 504.24 -0.2608 3.44 3.5 5 0 83.07 19 3 36 1 InChI=1S/C27H36O9/c1-28-16-23-24(32-5)25(33-6)26(34-7)27(36-23)35-20-13-18(12-19(15-20)29-2)9-8-17-10-11-21(30-3)22(14-17)31-4/h8-15,23-27H,16H2,1-7H3/b9-8+/t23-,24-,25+,26-,27-/m1/s1 SFKDMXNGSQTNLQ-XWKSYUBDSA-N COC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)OC)OC)cc(c2)OC)[C@@H]([C@H]([C@@H]1OC)OC)OC NPC469698 (2S,3R,4S,5R,6R)-2-[5-[(E)-2-(3,5-Dimethoxyphenyl)Ethenyl]-2-Methoxyphenoxy]-3,4,5-Trimethoxy-6-(Methoxymethyl)Oxane (2S,3R,4S,5R,6R)-2-[5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]-3,4,5-trimethoxy-6-(methoxymethyl)oxane CHEMBL113074 44339880 NPC469698 C27H36O9 504.24 -0.2608 3.44 3.5 5 0 83.07 19 3 36 1 InChI=1S/C27H36O9/c1-28-16-23-24(32-5)25(33-6)26(34-7)27(36-23)35-22-14-17(10-11-21(22)31-4)8-9-18-12-19(29-2)15-20(13-18)30-3/h8-15,23-27H,16H2,1-7H3/b9-8+/t23-,24-,25+,26-,27-/m1/s1 SUCVNWYOBRSXKG-XWKSYUBDSA-N COC[C@H]1O[C@@H](Oc2cc(/C=C/c3cc(OC)cc(c3)OC)ccc2OC)[C@@H]([C@H]([C@@H]1OC)OC)OC NPC229655 (2S,3R,4S,5S,6R)-2-[(3S,6E)-8-Hydroxy-3,7-Dimethylocta-1,6-Dien-3-Yl]Oxy-6-(Hydroxymethyl)Oxane-3,4,5-Triol (2S,3R,4S,5S,6R)-2-[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL469619 44559174 UNPD54141 NPC229655 C16H28O7 332.18 -0.3684 2.45 -0.521 7 5 119.61 15 1 23 0 InChI=1S/C16H28O7/c1-4-16(3,7-5-6-10(2)8-17)23-15-14(21)13(20)12(19)11(9-18)22-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15+,16-/m1/s1 NEZCMGYOACDFPH-ZQMBXQQMSA-N OC/C(=C/CC[C@](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C=C)C)/C NPC92565 (2S,3S)-(-)-Glucodistylin (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL2332679 3035567 ZINC000013515285 NPC92565 C21H22O12 466.11 -4.6738 2.45 -1.509 7 8 206.6 12 4 33 1 InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19+,20-,21+/m1/s1 FVQOMEDMFUMIMO-FHVPTPGYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](Oc3c(C2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC42760 (2S,3S)-2-(3,4,5-Trihydroxy-Phenyl)-Chroman-3,5,7-Triol (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL130415 10425234 ZINC000003870339 35985 NPC42760 C15H14O7 306.07 -2.9543 2.34 -0.128 1 6 130.61 7 3 22 1 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m0/s1 XMOCLSLCDHWDHP-WFASDCNBSA-N Oc1cc2O[C@@H](c3cc(O)c(c(c3)O)O)[C@H](Cc2c(c1)O)O NPC52382 (2S,3S)-2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxy-2,3-Dihydrochromen-4-One (2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL1314522 442437 ZINC000004098357 NPC52382 C21H22O11 450.12 -4.1738 2.56 -0.806 6 7 186.37 11 4 32 1 InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 ZROGCCBNZBKLEL-MFSALPCASA-N Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC112224 (2S,3S)-2-Amino-3-Hydroxybutanedioic Acid (2S,3S)-2-amino-3-hydroxybutanedioic acid CHEMBL1231330 443239 UNPD107726 NPC112224 C4H7NO5 149.03 -2.004 1.24 -4.471 6 4 120.85 7 0 10 0 InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m0/s1 YYLQUHNPNCGKJQ-LWMBPPNESA-N OC(=O)[C@H]([C@@H](C(=O)O)N)O NPC240476 (2S,3S)-3,3',4',5,7-Pentahydroxy Flavanonol (2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one CHEMBL209462 712316 ZINC000000105082 NPC240476 C15H12O7 304.06 -2.9269 2.34 0.028 2 5 127.45 6 3 22 0 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m1/s1 CXQWRCVTCMQVQX-CABCVRRESA-N Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@@H](C(=O)c2c(c1)O)O NPC61567 (2S,3S)-3-Hydroxy-5-Oxooxolane-2,3-Dicarboxylic Acid (2S,3S)-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid CHEMBL2165253 9991606 UNPD47142 NPC61567 C6H6O7 190.01 -1.4382 1.35 -1.762 7 3 121.13 5 1 13 0 InChI=1S/C6H6O7/c7-2-1-6(12,5(10)11)3(13-2)4(8)9/h3,12H,1H2,(H,8,9)(H,10,11)/t3-,6+/m1/s1 PFHZIWAVXDSFTB-CVYQJGLWSA-N O=C1O[C@@H]([C@](C1)(O)C(=O)O)C(=O)O NPC130489 (2S,3S)-Pterosin C 3-O-Beta-(4'-P-Coumaroyl)-Glucopyranoside [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,2S)-5-(2-hydroxyethyl)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-1-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL401732 24800714 UNPD161317 NPC130489 C29H34O10 542.22 -0.8657 3.55 2.163 9 5 162.98 17 4 39 0 InChI=1S/C29H34O10/c1-14-12-20-23(15(2)19(14)10-11-30)24(34)16(3)27(20)39-29-26(36)25(35)28(21(13-31)37-29)38-22(33)9-6-17-4-7-18(32)8-5-17/h4-9,12,16,21,25-32,35-36H,10-11,13H2,1-3H3/b9-6+/t16-,21-,25-,26-,27+,28-,29+/m1/s1 XHAHKCFIMDRADG-XAPQBWADSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)C NPC80129 (2S,3S,11Bs)-2-[[(1R)-6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinolin-1-Yl]Methyl]-3-Ethyl-9,10-Dimethoxy-2,3,4,6,7,11B-Hexahydro-1H-Benzo[A]Quinolizine (2S,3S,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine CHEMBL1325269 11865425 ZINC000003830746 6771 NPC80129 C29H40N2O4 480.3 -0.5069 3.99 4.161 2 1 52.19 12 5 35 0 InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21+,24-,25+/m1/s1 AUVVAXYIELKVAI-UWBTVBNJSA-N CC[C@@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC NPC143809 (2S,3S,4R)-2-Hydroxymethylpiperidine-3,4-Diol (2S,3S,4R)-2-(hydroxymethyl)piperidine-3,4-diol CHEMBL1818436 11389465 7704 NPC143809 C6H13NO3 147.09 -2.2173 1.68 -0.757 4 4 72.72 4 1 10 0 InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5+,6-/m0/s1 YZNNBIPIQWYLDM-JKUQZMGJSA-N OC[C@@H]1NCC[C@H]([C@H]1O)O NPC317651 (2S,3S,4R,5R)-3,4,5,6-Tetrahydroxyoxane-2-Carboxylic Acid (2S,3S,4R,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid CHEMBL2068684 6602103 NPC317651 C6H10O7 194.04 -2.4112 1.35 -1.54 7 5 127.45 6 1 13 0 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3-,4+,6?/m1/s1 AEMOLEFTQBMNLQ-PKKLWIBTSA-N OC1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O NPC9470 (2S,3S,4S,5R,6R)-6-[[(4S,6Bs,8R,9R)-9-Acetyloxy-8-Hydroxy-4,8A-Bis(Hydroxymethyl)-4,6A,6B,11,11,14B-Hexamethyl-10-[(E)-2-Methylbut-2-Enoyl]Oxy-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl]Oxy]-4-Hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxane-2-Carboxylic Acid (2S,3S,4S,5R,6R)-6-[[(4S,6bS,8R,9R)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL1875956 16211024 32750 NPC9470 C55H86O24 1130.55 -3.9256 4.87 2.112 24 13 388.04 38 8 79 3 InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26?,27-,28-,29?,30?,31-,32?,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43?,44+,47+,48-,49-,51?,52-,53?,54-,55?/m1/s1 AXNVHPCVMSNXNP-YSYFQUGBSA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)OC2CCC3(C([C@@]2(C)CO)CCC2(C3CC=C3[C@@]2(C)C[C@H](C2(C3CC(C)(C)C([C@@H]2OC(=O)C)OC(=O)/C(=C/C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC473383 (2S,4Ar,6Ar,6As,6Br,8Ar,9R,10R,11S,12Ar,14Bs)-10-[(2S,3R,4R,5R)-3,4-Dihydroxy-5-[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Oxy-11-Hydroxy-9-(Hydroxymethyl)-2-Methoxycarbonyl-2,6A,6B,9,12A-Pentamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL404391 44448136 NPC473383 C42H66O16 826.44 -2.7975 4.32 2.104 16 9 262.36 24 7 58 2 InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34?,37-,38-,39-,40+,41+,42-/m0/s1 ZMXKPCHQLHYTHY-IMFSECDYSA-N OC[C@H]1OC(O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)OC)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC167706 (2S,4As,5R,6R,8Ar)-1,1,4A,6-Tetramethyl-5-((3E,7E)-4,8,12-Trimethyltrideca-3,7,11-Trienyl)Decahydronaphthalene-2,6-Diol (1R,2R,4aR,6S,8aS)-2,5,5,8a-tetramethyl-1-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol CHEMBL1916182 57401582 UNPD186186 NPC167706 C30H52O2 444.4 5.0222 4.54 8.641 2 2 40.46 19 2 32 1 InChI=1S/C30H52O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-27,31-32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26+,27-,29-,30+/m0/s1 QGERZRKJXVVRQA-NJACTVBXSA-N C/C(=C\CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)/CC/C=C(/CCC=C(C)C)\C NPC281203 (2S,4As,6Ar,6Bs,8As,9R,12As,12Bs,14As,14Br)-2,4A,6A,8A,9,12B,14A-Heptamethyl-10-Oxodocosahydropicene-2-Carboxylic Acid (2S,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid CHEMBL483029 14108946 UNPD148607 NPC281203 C30H48O3 456.36 2.3357 4.43 10.119 3 1 54.37 9 5 33 1 InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26-,27+,28-,29+,30-/m0/s1 WHWHDGKOSUKYOV-VYTNREEISA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C NPC88898 (2S,4S)-4-Hydroxyglutamic Acid (2S,4S)-2-amino-4-hydroxypentanedioic acid CHEMBL197110 192790;44286641 UNPD104614 NPC88898 C5H9NO5 163.05 -2.292 1.35 -4.113 6 4 120.85 8 0 11 0 InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3-/m0/s1 HBDWQSHEVMSFGY-HRFVKAFMSA-N OC(=O)[C@H](C[C@@H](C(=O)O)O)N NPC290353 (2S,4S,6R)-2-(4-Hydroxyphenyl)-6-[(E)-2-(4-Hydroxyphenyl)Ethenyl]Oxan-4-Ol (2S,4S,6R)-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]oxan-4-ol CHEMBL2398584 71546304 UNPD225332 NPC290353 C19H20O4 312.14 -1.7944 3.11 3.595 2 3 69.92 6 3 23 0 InChI=1S/C19H20O4/c20-15-6-1-13(2-7-15)3-10-18-11-17(22)12-19(23-18)14-4-8-16(21)9-5-14/h1-10,17-22H,11-12H2/b10-3+/t17-,18-,19-/m0/s1 GBYSOQCWRCFSHV-CAPMNFNCSA-N Oc1ccc(cc1)/C=C/[C@H]1C[C@H](O)C[C@H](O1)c1ccc(cc1)O NPC86266 (2S,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-Hydroxy-4,4,10,13,14-Pentamethyl-2,3,5,6,7,8,12,15-Octahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Methyl-4-Oxoheptanoic Acid (2S,6R)-6-[(3R,5R,8S,10S,13S,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid CHEMBL486615 12149917 UNPD152922 NPC86266 C30H46O4 470.34 2.4249 4.32 6.382 4 2 74.6 15 4 34 1 InChI=1S/C30H46O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h10-11,18-19,23-25,32H,8-9,12-17H2,1-7H3,(H,33,34)/t18-,19+,23-,24+,25-,28-,29-,30+/m1/s1 MSMIBGMKDUWCSX-CSFGUCJGSA-N O=C(C[C@H](C1=CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C)C[C@@H](C(=O)O)C NPC159410 (2S,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-Acetyloxy-4,4,10,13,14-Pentamethyl-2,3,5,6,7,8,12,15-Octahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Methyl-4-Oxoheptanoic Acid (2S,6R)-6-[(3S,5R,8S,10S,13S,14S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid CHEMBL486206 44559605 UNPD20673 NPC159410 C32H48O5 512.35 2.804 4.43 7.122 5 1 80.67 17 4 37 1 InChI=1S/C32H48O5/c1-19(17-22(34)18-20(2)28(35)36)23-11-15-32(8)25-9-10-26-29(4,5)27(37-21(3)33)13-14-30(26,6)24(25)12-16-31(23,32)7/h11-12,19-20,25-27H,9-10,13-18H2,1-8H3,(H,35,36)/t19-,20+,25-,26+,27+,30-,31-,32+/m1/s1 NDWKRFXQWMPMBW-UCGRRSPDSA-N O=C(C[C@H](C1=CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C)C)C[C@@H](C(=O)O)C NPC11173 (2Z)-2-[(4-Chlorophenyl)Methylidene]-1-Benzofuran-3-One (2Z)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one CHEMBL596254 5467625 ZINC000001635386 3542 NPC11173 C15H9ClO2 256.03 0.3474 2.78 5.096 1 0 26.3 2 3 18 1 InChI=1S/C15H9ClO2/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h1-9H/b14-9- JIWJNEVCSMZRGO-ZROIWOOFSA-N Clc1ccc(cc1)/C=C/1\Oc2c(C1=O)cccc2 NPC190955 (2Z)-5-{[(2E,4E,6E)-7-(2-Thienyl)-2,4,6-Heptatrienoyl]Amino}-2-Pentenyl 3-Methylbutanoate [(Z)-5-[[(2E,4E,6E)-7-thiophen-2-ylhepta-2,4,6-trienoyl]amino]pent-2-enyl] 3-methylbutanoate CHEMBL2442639 72696081 UNPD219438 NPC190955 C21H27NO3S 373.17 2.3011 3.22 5.254 4 1 87.13 15 1 26 2 InChI=1S/C21H27NO3S/c1-18(2)17-21(24)25-15-9-5-8-14-22-20(23)13-7-4-3-6-11-19-12-10-16-26-19/h3-7,9-13,16,18H,8,14-15,17H2,1-2H3,(H,22,23)/b4-3+,9-5-,11-6+,13-7+ UXKHBPOYZOPFIH-MKAYIHSVSA-N CC(CC(=O)OC/C=C\CCN=C(/C=C/C=C/C=C/c1cccs1)O)C NPC255817 (2Z,4Z)-5-(1,3-Benzodioxol-5-Yl)-1-Piperidin-1-Ylpenta-2,4-Dien-1-One (2Z,4Z)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CHEMBL1395862 1548912 ZINC000005368587 3487 NPC255817 C17H19NO3 285.14 -0.9494 2.89 3.167 2 0 38.77 4 3 21 0 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2-,7-3- MXXWOMGUGJBKIW-PORYWJCVSA-N O=C(N1CCCCC1)/C=C\C=C/c1ccc2c(c1)OCO2 NPC9611 (2Z,5R)-2-Hexa-2,4-Diynylidene-1,6-Dioxaspiro[4.4]Nona-3,7-Diene (2Z,5R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene CHEMBL480652 44575223 UNPD68918 NPC9611 C13H10O2 198.07 2.2258 2.67 3.115 2 0 18.46 0 2 15 0 InChI=1S/C13H10O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h6-8,10-11H,9H2,1H3/b12-7-/t13-/m1/s1 IBELVOGDVQQPMZ-FFXRNRBCSA-N CC#CC#C/C=C\1/C=C[C@]2(O1)CC=CO2 NPC247364 (3,3',5-Trihydroxy-4'-Methoxystilbene) 5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol CHEMBL113029 5320954 ZINC000026981407 NPC247364 C15H14O4 258.09 -0.9649 2.67 2.781 0 3 69.92 7 2 19 0 InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+ PHMHDRYYFAYWEG-NSCUHMNNSA-N COc1ccc(cc1O)/C=C/c1cc(O)cc(c1)O NPC315498 (3,4,8B-Trimethyl-2,3A-Dihydro-1H-Pyrrolo[2,3-B]Indol-7-Yl) N-Methylcarbamate (3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl) N-methylcarbamate CHEMBL11773 4811 NPC315498 C15H21N3O2 275.16 1.1378 2.56 2.677 4 1 48.3 7 3 20 0 InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) PIJVFDBKTWXHHD-UHFFFAOYSA-N CN=C(Oc1ccc2c(c1)C1(C)CCN(C1N2C)C)O NPC287015 (3Ar,5As,8S,8As)-3A,5A-Dihydroxy-1,5,8-Trimethyl-7,8,8A,9-Tetrahydro-6H-Azuleno[6,5-B]Furan-2-One (3aR,5aS,8S,8aS)-3a,5a-dihydroxy-1,5,8-trimethyl-7,8,8a,9-tetrahydro-6H-azuleno[6,5-b]furan-2-one CHEMBL1095577 46211180 UNPD165842 NPC287015 C15H20O4 264.14 1.0159 2.67 0.48 4 2 66.76 5 3 19 0 InChI=1S/C15H20O4/c1-8-4-5-14(17)9(2)7-15(18)12(6-11(8)14)10(3)13(16)19-15/h7-8,11,17-18H,4-6H2,1-3H3/t8-,11-,14+,15+/m0/s1 SEOLELWZKNPODR-YFZRIKAGSA-N O=C1O[C@]2(C(=C1C)C[C@@H]1[C@@](C(=C2)C)(O)CC[C@@H]1C)O NPC264227 (3Ar,7S,8As)-7-Methyl-3-Methylidene-6-[(E)-3-Oxobut-1-Enyl]-4,7,8,8A-Tetrahydro-3Ah-Cyclohepta[B]Furan-2-One (3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one CHEMBL404466 5281511 ZINC000004098225 NPC264227 C15H18O3 246.13 0.8951 2.78 2.005 3 0 43.37 4 2 18 0 InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1 RBRPTFMVULVGIC-ZTIIIDENSA-N CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C NPC245665 (3As,6Ar,9R,9As,9Bs)-9-Hydroxy-9-Methyl-3,6-Dimethylenedecahydroazuleno[4,5-B]Furan-2(9Bh)-One (3aS,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one CHEMBL2206435 14466196 UNPD92462 NPC245665 C15H20O3 248.14 0.7593 2.78 1.829 3 1 46.53 2 3 18 0 InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13-,15+/m0/s1 QRVGCXGOIPXKQE-MJDBTJCESA-N C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC[C@@]3(C)O)OC(=O)C2=C NPC118601 (3As,6R,6Ar,9Ar,9Bs)-6-Hydroxy-6-Methyl-3,9-Dimethyleneoctahydroazuleno[4,5-B]Furan-2,8(3H,9Bh)-Dione (3aS,6R,6aR,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione CHEMBL518687 637093 ZINC000032296540 NPC118601 C15H18O4 262.12 0.2123 2.67 0.489 4 1 63.6 2 3 19 0 InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,12-13,18H,1-2,4-6H2,3H3/t9-,10+,12-,13-,15+/m0/s1 ZFIYHRXIURBIFJ-WXDRJKLISA-N C=C1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)O NPC79549 (3As,6R,6Ar,9R,9As,9Bs)-6,9-Dihydroxy-6,9-Dimethyl-3-Methylenedecahydroazuleno[4,5-B]Furan-2(9Bh)-One (3aS,6R,6aR,9R,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one CHEMBL2206436 5319198 ZINC000033832388 13368 NPC79549 C15H22O4 266.15 -0.1369 2.67 1.207 4 2 66.76 4 3 19 0 InChI=1S/C15H22O4/c1-8-9-4-6-14(2,17)10-5-7-15(3,18)11(10)12(9)19-13(8)16/h9-12,17-18H,1,4-7H2,2-3H3/t9-,10+,11-,12-,14+,15+/m0/s1 VHFXPBHLQOPQHJ-ABBQYLIMSA-N O=C1O[C@H]2[C@H](C1=C)CC[C@@]([C@H]1[C@@H]2[C@](C)(O)CC1)(C)O NPC178875 (3As,6R,6Ar,9S,9Ar,9Br)-6-Hydroxy-6,9-Dimethyl-3-Methyleneoctahydroazuleno[4,5-B]Furan-2,8(3H,9Bh)-Dione (3aS,6R,6aR,9S,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione CHEMBL463601 11139989 ZINC000013325299 NPC178875 C15H20O4 264.14 -0.2766 2.67 0.674 4 1 63.6 3 3 19 0 InChI=1S/C15H20O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h8-10,12-13,18H,1,4-6H2,2-3H3/t8-,9+,10-,12+,13+,15-/m1/s1 ZYSPQNWXTOPYEA-XCBWYEDLSA-N C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]2(C)O NPC209944 (3Beta,24R)-Stigmasta-5,28-Diene-3,24-Diol (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL524098 14161396 UNPD118653 29364 NPC209944 C29H48O2 428.37 1.8051 4.43 8.59 2 2 40.46 13 4 31 1 InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1 OPGVEUGCNGNPSX-MEBFPAKGSA-N C=C[C@](C(C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O NPC241290 (3Beta,24S)-Stigmasta-5,28-Diene-3,24-Diol (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL489548 14161397 UNPD26913 NPC241290 C29H48O2 428.37 1.8051 4.43 8.59 2 2 40.46 13 4 31 1 InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29+/m1/s1 OPGVEUGCNGNPSX-BDCPAJACSA-N C=C[C@@](C(C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O NPC49422 (3E)-3-[(2E)-2-[1-[(E)-5,6-Dimethylhept-3-En-2-Yl]-7A-Methyl-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylidenecyclohexan-1-Ol (3E)-3-[(2E)-2-[1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol CHEMBL1365846 5353610 NPC49422 C28H44O 396.34 2.1449 4.43 9.88 1 1 20.23 11 3 29 1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+ MECHNRXZTMCUDQ-ZJGOHBTISA-N OC1CCC(=C)/C(=C/C=C/2\CCCC3(C2CCC3C(/C=C/C(C(C)C)C)C)C)/C1 NPC470914 (3-O-Beta-D-Glucopyranosyl(1->6)[Alpha-L-Arabinofuranosy(1->2)]-Beta-D-Glucopyranosyl-21,22-Di-O-Angeloyl-R1-Barringenol [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate CHEMBL2313347 71574223 NPC470914 C57H90O22 1126.59 -1.6557 5.31 3.522 22 12 350.74 39 8 79 3 InChI=1S/C57H90O22/c1-12-25(3)47(70)78-45-46(79-48(71)26(4)13-2)57(24-60)28(20-52(45,5)6)27-14-15-33-54(9)18-17-34(53(7,8)32(54)16-19-55(33,10)56(27,11)43(68)44(57)69)76-51-42(77-50-40(66)36(62)30(22-59)74-50)39(65)37(63)31(75-51)23-72-49-41(67)38(64)35(61)29(21-58)73-49/h12-14,28-46,49-51,58-69H,15-24H2,1-11H3/b25-12-,26-13-/t28-,29+,30-,31+,32-,33+,34-,35+,36-,37+,38-,39-,40+,41+,42+,43-,44+,45-,46-,49+,50-,51-,54-,55+,56-,57-/m0/s1 RROOJJQJLKNDOG-MUSQCIEOSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)[C@@H](O)[C@H]([C@@]1([C@H]2CC(C)(C)[C@H]([C@@H]1OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)CO)O)C)C NPC90896 (3-O-Sinapoyl)-Beta-D-Fructofuranosyl-(2->1)-(6-O-Sinapoyl)-Alpha-D-Glucopyranoside [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate CHEMBL3581233 11968389 ZINC000085648179 NPC90896 C34H42O19 754.23 -3.9777 3.11 -1.35 13 8 279.05 29 4 53 3 InChI=1S/C34H42O19/c1-45-18-9-16(10-19(46-2)26(18)39)5-7-24(37)49-14-23-28(41)30(43)31(44)33(50-23)53-34(15-36)32(29(42)22(13-35)52-34)51-25(38)8-6-17-11-20(47-3)27(40)21(12-17)48-4/h5-12,22-23,28-33,35-36,39-44H,13-15H2,1-4H3/b7-5+,8-6+/t22-,23-,28-,29-,30+,31-,32+,33-,34+/m1/s1 FHIJMQWMMZEFBL-OPSYHMPNSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)cc(c1O)OC NPC226401 (3R)-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptan-3-Ol 4-[(3R)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol CHEMBL1269941 49831806 ZINC000064503775 NPC226401 C19H24O4 316.17 -2.9188 3.11 4.409 1 4 80.92 12 2 23 0 InChI=1S/C19H24O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,16,20-23H,1-4,7,11H2/t16-/m1/s1 SENGGJLGUFGNIH-MRXNPFEDSA-N O[C@@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(cc1)O NPC264900 (3R)-1,7-Bis(3,4-Dihydroxyphenyl)-3-(Beta-D-Glucopyranosyl)Heptan-3-Ol (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL464362 10097263 ZINC000038143887 NPC264900 C25H34O10 494.22 -5.126 3.11 2.556 6 8 180.3 19 3 35 2 InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-16(8-5-15-7-10-18(28)20(30)12-15)4-2-1-3-14-6-9-17(27)19(29)11-14/h6-7,9-12,16,21-33H,1-5,8,13H2/t16-,21-,22-,23+,24-,25-/m1/s1 LSEDQFLRUJOXDX-SBOHWPTNSA-N OC[C@H]1O[C@@H](O[C@@H](CCc2ccc(c(c2)O)O)CCCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC216468 (3R)-1,7-Bis(4-Hydroxyphenyl)-(6E)-6-Hepten-3-Ol 4-[(E,3R)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]phenol CHEMBL1269827 38362130 ZINC000031168439 NPC216468 C19H22O3 298.16 -1.2215 3.22 5.004 1 3 60.69 10 2 22 1 InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+/t17-/m1/s1 HLWUXTFOZZSNLD-XKKXFUJGSA-N O[C@@H](CCc1ccc(cc1)O)CC/C=C/c1ccc(cc1)O NPC470326 (3R)-2-(3,5-Dihydroxy-4-Methoxyphenyl)-6-((E)-3,7-Dimethylocta-2,6-Dienyl)-3,5,7-Trihydroxychroman-4-One (3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one CHEMBL2011403 70687354 NPC470326 C26H30O8 470.19 0.1309 3.44 2.447 2 5 136.68 16 3 34 0 InChI=1S/C26H30O8/c1-13(2)6-5-7-14(3)8-9-16-17(27)12-20-21(22(16)30)23(31)24(32)25(34-20)15-10-18(28)26(33-4)19(29)11-15/h6,8,10-12,24-25,27-30,32H,5,7,9H2,1-4H3/b14-8+/t24-,25?/m0/s1 IZMSMYAPBBZFQP-IMTZNOAFSA-N COc1c(O)cc(cc1O)C1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C/C=C(/CCC=C(C)C)\C NPC70682 (3R)-3-(3-Hydroxy-2,4-Dimethoxyphenyl)-8-(3-Methylbut-2-Enyl)-3,4-Dihydro-2H-Chromen-7-Ol (3R)-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-ol CHEMBL501755 637051 UNPD423 NPC70682 C22H26O5 370.18 0.7258 3.33 3.352 0 2 68.15 11 3 27 0 InChI=1S/C22H26O5/c1-13(2)5-7-17-18(23)9-6-14-11-15(12-27-21(14)17)16-8-10-19(25-3)20(24)22(16)26-4/h5-6,8-10,15,23-24H,7,11-12H2,1-4H3/t15-/m0/s1 WEMQLGFQFNBABO-HNNXBMFYSA-N COc1ccc(c(c1O)OC)[C@@H]1COc2c(C1)ccc(c2CC=C(C)C)O NPC175799 (3R)-3-Acetoxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)-(6E)-6-Heptene [(E,3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl] acetate CHEMBL1270051 49831947 ZINC000064504105 NPC175799 C21H24O5 356.16 -1.3027 3.22 4.999 2 3 86.99 13 2 26 0 InChI=1S/C21H24O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h2,4,6-7,9-11,13-14,19,23-25H,3,5,8,12H2,1H3/b4-2+/t19-/m1/s1 QSIWSPJKOPVWIU-NLJSWGTCSA-N CC(=O)O[C@@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccc(cc1)O NPC200988 (3R)-3-Acetoxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptane [(3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl] acetate CHEMBL1270154 49832001 ZINC000064528087 NPC200988 C21H26O5 358.18 -2.5397 3.22 5.149 2 3 86.99 14 2 26 1 InChI=1S/C21H26O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m1/s1 FNZIZWQXFYAOOE-LJQANCHMSA-N CC(=O)O[C@@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(cc1)O NPC328700 (3R)-6,7-Dimethoxy-3-(4-Methoxy-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl)-3H-2-Benzofuran-1-One (3R)-6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one CHEMBL1570261 5320010 NPC328700 C22H23NO7 413.15 -0.2673 3 2.133 3 0 75.69 8 5 30 0 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17?,18-/m1/s1 AKNNEGZIBPJZJG-QRWMCTBCSA-N COc1ccc2c(c1OC)C(=O)O[C@H]2C1N(C)CCc2c1c(OC)c1c(c2)OCO1 NPC119818 (3R)-6,7-Dimethoxy-3-[(5R)-4-Methoxy-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-3H-2-Benzofuran-1-One (3R)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one CHEMBL1403892 31411 ZINC000019418976 NPC119818 C22H23NO7 413.15 -0.2673 3 2.133 3 0 75.69 8 5 30 0 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m1/s1 AKNNEGZIBPJZJG-QZTJIDSGSA-N COc1ccc2c(c1OC)C(=O)O[C@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1 NPC215098 (3R)-6,7-Dimethoxy-3-[(5S)-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-3H-2-Benzofuran-1-One (3R)-6,7-dimethoxy-3-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one CHEMBL1441048 656743 ZINC000019703148 9703 NPC215098 C21H21NO6 383.14 -0.2155 3 2.577 3 0 66.46 6 5 28 0 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1 JZUTXVTYJDCMDU-RBUKOAKNSA-N COc1c(OC)ccc2c1C(=O)O[C@H]2[C@H]1N(C)CCc2c1cc1OCOc1c2 NPC301915 (3R)-8-Hydroxy-3-(4-Hydroxyphenyl)-3,4-Dihydroisochromen-1-One (3R)-8-hydroxy-3-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one CHEMBL1475427 44144280 ZINC000000899139 9699 NPC301915 C15H12O4 256.07 -0.9997 2.67 3.342 2 2 66.76 3 3 19 0 InChI=1S/C15H12O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-7,13,16-17H,8H2/t13-/m1/s1 DGKDFNDHPXVXHW-CYBMUJFWSA-N Oc1ccc(cc1)[C@@H]1OC(=O)c2c(C1)cccc2O NPC471792 (3R,4S,5R,8R,9R,13R)-3,4,19-Cyclopropan-5-Hydroxy-1(10),15-Rosadien-2-One (1aS,1bR,3aR,5R,7aR,9aR)-5-ethenyl-1b-hydroxy-1a,5,7a-trimethyl-1,2,3,3a,4,6,7,9a-octahydrocyclopropa[a]phenanthren-9-one CHEMBL3234206 90670330 NPC471792 C20H28O2 300.21 1.5082 3.44 3.902 2 1 37.3 5 4 22 0 InChI=1S/C20H28O2/c1-5-17(2)8-9-18(3)13(11-17)6-7-20(22)16(18)10-15(21)14-12-19(14,20)4/h5,10,13-14,22H,1,6-9,11-12H2,2-4H3/t13-,14+,17-,18-,19+,20+/m1/s1 XNYPADCVPUHEKE-RCUJSYDTSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@]1(C2=CC(=O)[C@H]2[C@]1(C)C2)O)C NPC269166 (3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]Oxane-2,3,4,5-Tetrol (3R,4S,5S,6R)-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol CHEMBL66675 439193 NPC269166 C12H22O11 342.12 -4.2603 1.57 -3.234 11 8 189.53 12 2 23 2 InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1 DLRVVLDZNNYCBX-RTPHMHGBSA-N OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC121478 (3R,5R)-1,7-Diphenylheptane-3,5-Diol (3R,5R)-1,7-diphenylheptane-3,5-diol CHEMBL596161 11673627 ZINC000015121926 NPC121478 C19H24O2 284.18 -1.7606 3.33 7.738 2 2 40.46 10 2 21 1 InChI=1S/C19H24O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2/t18-,19-/m1/s1 QSUSPILNZCEGPK-RTBURBONSA-N O[C@@H](C[C@@H](CCc1ccccc1)O)CCc1ccccc1 NPC86198 (3R,5R)-3,5-Diacetoxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptane [(3R,5R)-5-acetyloxy-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate CHEMBL1824575 54577121 ZINC000072181388 NPC86198 C23H28O7 416.18 -2.3833 3.22 4.437 4 3 113.29 17 2 30 1 InChI=1S/C23H28O7/c1-15(24)29-20(10-5-17-3-8-19(26)9-4-17)14-21(30-16(2)25)11-6-18-7-12-22(27)23(28)13-18/h3-4,7-9,12-13,20-21,26-28H,5-6,10-11,14H2,1-2H3/t20-,21-/m1/s1 PBCHINDGXDDCEA-NHCUHLMSSA-N CC(=O)O[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(cc1)O NPC70084 (3R,5R)-3,5-Diacetoxy-1,7-Bis(3,4-Dihydroxyphenyl)-Heptane [(3R,5R)-5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate CHEMBL1824578 56658314 UNPD202670 NPC70084 C23H28O8 432.18 -2.8436 3.11 3.692 4 4 133.52 18 2 31 1 InChI=1S/C23H28O8/c1-14(24)30-18(7-3-16-5-9-20(26)22(28)11-16)13-19(31-15(2)25)8-4-17-6-10-21(27)23(29)12-17/h5-6,9-12,18-19,26-29H,3-4,7-8,13H2,1-2H3/t18-,19-/m1/s1 BWSFBLYFHGZBRQ-RTBURBONSA-N CC(=O)O[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O NPC79715 (3R,5R)-3,5-Dihydroxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)-Heptane 3-O-Beta-D-Glucopyranoside (2R,3R,4S,5S,6R)-2-[(3R,5R)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL458899 11071056 ZINC000044361832 NPC79715 C25H34O10 494.22 -4.8884 3.11 1.849 7 8 180.3 19 3 35 2 InChI=1S/C25H34O10/c26-13-21-22(31)23(32)24(33)25(35-21)34-18(9-4-15-5-10-19(29)20(30)11-15)12-17(28)8-3-14-1-6-16(27)7-2-14/h1-2,5-7,10-11,17-18,21-33H,3-4,8-9,12-13H2/t17-,18-,21-,22-,23+,24-,25-/m1/s1 YPTMXINWVADWFE-ULBMCJIESA-N OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(cc2)O)O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC231607 (3R,5R)-3,5-Dihydroxy-1,7-Bis(3,4-Dihydroxyphenyl)Heptane3-O-Beta-D-Glucopyranoside (2R,3R,4S,5S,6R)-2-[(3R,5R)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL465800 10896495 ZINC000044388003 NPC231607 C25H34O11 510.21 -5.3487 3 1.104 7 9 200.53 20 3 36 2 InChI=1S/C25H34O11/c26-12-21-22(32)23(33)24(34)25(36-21)35-16(6-2-14-4-8-18(29)20(31)10-14)11-15(27)5-1-13-3-7-17(28)19(30)9-13/h3-4,7-10,15-16,21-34H,1-2,5-6,11-12H2/t15-,16-,21-,22-,23+,24-,25-/m1/s1 RMPZSLTVINHQDZ-NWKFWMDCSA-N OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(c(c2)O)O)O)CCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC160854 (3R,5R)-3,5-Dihydroxy-1,7-Bis(4-Hydroxyphenyl)Heptane 3-O-Beta-D-Glucopyranoside (2R,3R,4S,5S,6R)-2-[(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL516827 10896097 ZINC000042876340 NPC160854 C25H34O9 478.22 -4.4281 3.22 2.594 7 7 160.07 18 3 34 2 InChI=1S/C25H34O9/c26-14-21-22(30)23(31)24(32)25(34-21)33-20(12-6-16-3-9-18(28)10-4-16)13-19(29)11-5-15-1-7-17(27)8-2-15/h1-4,7-10,19-32H,5-6,11-14H2/t19-,20-,21-,22-,23+,24-,25-/m1/s1 WRUJLWFLDOUUHV-UYJXDEQJSA-N OC[C@H]1O[C@@H](O[C@@H](C[C@@H](CCc2ccc(cc2)O)O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC470215 (3R,5R)-3-Acetoxy-5-Hydroxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptane [(3R,5R)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl] acetate CHEMBL1824577 54577123 NPC470215 C21H26O6 374.17 -2.7624 3.11 3.697 3 4 107.22 15 2 27 0 InChI=1S/C21H26O6/c1-14(22)27-19(10-5-16-6-11-20(25)21(26)12-16)13-18(24)9-4-15-2-7-17(23)8-3-15/h2-3,6-8,11-12,18-19,23-26H,4-5,9-10,13H2,1H3/t18-,19-/m1/s1 WFGFERPBWVNUAJ-RTBURBONSA-N O[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(cc1)O NPC109371 (3R,5R)-3-Acetoxy-5-Hydroxy-1,7-Bis(3,4-Dihydroxyphenyl)Heptane [(3R,5R)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl] acetate CHEMBL1824574 54577120 UNPD202669 NPC109371 C21H26O7 390.17 -3.2227 3 2.952 3 5 127.45 16 2 28 0 InChI=1S/C21H26O7/c1-13(22)28-17(7-3-15-5-9-19(25)21(27)11-15)12-16(23)6-2-14-4-8-18(24)20(26)10-14/h4-5,8-11,16-17,23-27H,2-3,6-7,12H2,1H3/t16-,17-/m1/s1 LPQAWINMKZEZOZ-IAGOWNOFSA-N O[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O NPC63345 (3R,5R)-3-Acetoxy-5-Hydroxy-1,7-Bis(4-Hydroxyphenyl)Heptane [(3R,5R)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl] acetate CHEMBL1824573 54577122 ZINC000072184053 NPC63345 C21H26O5 358.18 -2.3021 3.22 4.442 3 3 86.99 14 2 26 0 InChI=1S/C21H26O5/c1-15(22)26-21(13-7-17-4-10-19(24)11-5-17)14-20(25)12-6-16-2-8-18(23)9-3-16/h2-5,8-11,20-21,23-25H,6-7,12-14H2,1H3/t20-,21-/m1/s1 FMFLPOLVWWPIPP-NHCUHLMSSA-N O[C@@H](C[C@H](OC(=O)C)CCc1ccc(cc1)O)CCc1ccc(cc1)O NPC470212 (3R,5S)-1-(4-Hydroxy-3-Methoxyphenyl)-7-(4-Hydroxyphenyl)Heptane-3,5-Diol (3R,5S)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptane-3,5-diol CHEMBL1824568 53387511 NPC470212 C20H26O5 346.18 -2.733 3.11 3.047 2 4 90.15 14 2 25 0 InChI=1S/C20H26O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,17-18,21-24H,4-5,9-10,13H2,1H3/t17-,18+/m0/s1 BFNDWBVORMUOIA-ZWKOTPCHSA-N COc1cc(CC[C@H](C[C@H](CCc2ccc(cc2)O)O)O)ccc1O NPC262156 (3R,5S)-1,7-Di(4-Hydroxy-3-Methoxyphenyl)-3,5-Heptanediol (3R,5S)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol CHEMBL463199 13888133 ZINC000013377893 NPC262156 C21H28O6 376.19 -2.7848 3.11 2.392 2 4 99.38 16 2 27 0 InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3/t16-,17+ OELMAFBLFOKZJD-CALCHBBNSA-N COc1cc(CC[C@H](C[C@H](CCc2ccc(c(c2)OC)O)O)O)ccc1O NPC16090 (3R,9S)-Megastigman-5-Ene-3,9-Diol 3-O-Beta-D-Glucopyranoside (2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL2407700 10904843 ZINC000031168492 NPC16090 C19H34O7 374.23 -1.185 2.78 0.473 7 5 119.61 15 2 26 0 InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h11-12,14-18,20-24H,5-9H2,1-4H3/t11-,12+,14+,15+,16-,17+,18+/m0/s1 UJRMJTIXXKZFGB-AHDKKFSPSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)CC[C@@H](O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC55063 (3R,9Z)-Heptadeca-1,9-Dien-4,6-Diyn-3-Ol (3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol CHEMBL71260 5281149 ZINC000008221109 NPC55063 C17H24O 244.18 1.0335 3.22 6.197 1 1 20.23 10 0 18 1 InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1 UGJAEDFOKNAMQD-QXPKXGMISA-N CCCCCCC/C=C\CC#CC#C[C@@H](C=C)O NPC174096 (3S)-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptan-3-Ol 4-[(3S)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol CHEMBL1269940 49831805 ZINC000064526958 NPC174096 C19H24O4 316.17 -2.9188 3.11 4.409 1 4 80.92 12 2 23 0 InChI=1S/C19H24O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,16,20-23H,1-4,7,11H2/t16-/m0/s1 SENGGJLGUFGNIH-INIZCTEOSA-N O[C@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(cc1)O NPC78119 (3S)-1,7-Bis(4-Hydroxyphenyl)-(6E)-6-Hepten-3-Ol 4-[(E,3S)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]phenol CHEMBL1271365 38362126 ZINC000031168435 NPC78119 C19H22O3 298.16 -1.2215 3.22 5.004 1 3 60.69 10 2 22 1 InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,17,20-22H,2,4,7,10H2/b3-1+/t17-/m0/s1 HLWUXTFOZZSNLD-DUXHTMCSSA-N O[C@H](CCc1ccc(cc1)O)CC/C=C/c1ccc(cc1)O NPC101616 (3S)-16,17-Didehydrofalcarinol (3S,9Z)-heptadeca-1,9,16-trien-4,6-diyn-3-ol CHEMBL465006 5469785 UNPD104188 NPC101616 C17H22O 242.17 2.5213 3.22 5.831 1 1 20.23 9 0 18 1 InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m0/s1 JRLHSTVTOOELAF-MQNTZWLQSA-N C=CCCCCC/C=C\CC#CC#C[C@H](C=C)O NPC36 (3S)-3,5,7-Trihydroxy-2-[(2S,3S)-3-(4-Hydroxy-3-Methoxyphenyl)-2-(Hydroxymethyl)-2,3-Dihydro-1,4-Benzodioxin-6-Yl]-2,3-Dihydrochromen-4-One (3S)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one CHEMBL245121 16211710 NPC36 C25H22O10 482.12 -3.3761 3.11 0.66 3 5 155.14 10 5 35 0 InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 SEBFKMXJBCUCAI-ILJKEPSESA-N OC[C@@H]1Oc2ccc(cc2O[C@H]1c1ccc(c(c1)OC)O)C1Oc2cc(O)cc(c2C(=O)[C@H]1O)O NPC610 (3S)-3-Acetoxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)-(6E)-6-Heptene [(E,3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl] acetate CHEMBL1270050 49831946 ZINC000064512333 NPC610 C21H24O5 356.16 -1.3027 3.22 4.999 2 3 86.99 13 2 26 0 InChI=1S/C21H24O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h2,4,6-7,9-11,13-14,19,23-25H,3,5,8,12H2,1H3/b4-2+/t19-/m0/s1 QSIWSPJKOPVWIU-GVTIMSHASA-N CC(=O)O[C@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccc(cc1)O NPC145023 (3S)-3-Acetoxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptane [(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl] acetate CHEMBL1270153 49831950 ZINC000064528086 NPC145023 C21H26O5 358.18 -2.5397 3.22 5.149 2 3 86.99 14 2 26 1 InChI=1S/C21H26O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m0/s1 FNZIZWQXFYAOOE-IBGZPJMESA-N CC(=O)O[C@H](CCc1ccc(c(c1)O)O)CCCCc1ccc(cc1)O NPC14622 (3S)-6,7-Dimethoxy-3-(6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl)-3H-2-Benzofuran-1-One (3S)-6,7-dimethoxy-3-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one CHEMBL462731 371942 NPC14622 C21H21NO6 383.14 -0.2155 3 2.577 3 0 66.46 6 5 28 0 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18?,19-/m0/s1 JZUTXVTYJDCMDU-GGYWPGCISA-N COc1c(OC)ccc2c1C(=O)O[C@@H]2C1N(C)CCc2c1cc1OCOc1c2 NPC265407 (3S)-Butylphthalide (3S)-3-butyl-3H-2-benzofuran-1-one CHEMBL250205 11116832 ZINC000001850826 23156 NPC265407 C12H14O2 190.1 -0.9542 2.56 4.211 2 0 26.3 4 2 14 0 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1 HJXMNVQARNZTEE-NSHDSACASA-N CCCC[C@@H]1OC(=O)c2c1cccc2 NPC23402 (3S)-Methoxy-1,7-Bis(4-Hydroxyphenyl)-6E-Hepten-5-One (E,5S)-1,7-bis(4-hydroxyphenyl)-5-methoxyhept-1-en-3-one CHEMBL502589 11723901 ZINC000013378206 NPC23402 C20H22O4 326.15 -1.1163 3.22 4.064 2 2 66.76 11 2 24 0 InChI=1S/C20H22O4/c1-24-20(13-7-16-4-10-18(22)11-5-16)14-19(23)12-6-15-2-8-17(21)9-3-15/h2-6,8-12,20-22H,7,13-14H2,1H3/b12-6+/t20-/m0/s1 ZTJBEIASUZSOPG-YLZBSDIZSA-N CO[C@H](CC(=O)/C=C/c1ccc(cc1)O)CCc1ccc(cc1)O NPC471797 (3S, 4S, 5R, 8R, 9R, 13R)-3,19-Dihydroxy-1(10),15-Rosadiene (1S,2S,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-ol CHEMBL3234214 90670337 NPC471797 C20H32O2 304.24 1.6127 3.44 5.402 2 2 40.46 7 3 22 1 InChI=1S/C20H32O2/c1-5-18(2)10-11-19(3)14(12-18)6-7-16-15(19)8-9-17(22)20(16,4)13-21/h5,8,14,16-17,21-22H,1,6-7,9-13H2,2-4H3/t14-,16-,17+,18-,19-,20-/m1/s1 LOMPYCNRFSPPGT-SNHWRCJTSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1C2=CC[C@@H]([C@]1(C)CO)O)C NPC111409 (3S,3Ar,4S,6Ar,8S,9S,9Ar,9Br)-4,8-Dihydroxy-3,9-Dimethyl-6-Methylidene-3,3A,4,5,6A,7,8,9,9A,9B-Decahydroazuleno[4,5-B]Furan-2-One (3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4,8-dihydroxy-3,9-dimethyl-6-methylidene-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one CHEMBL1441727 14589530 ZINC000034327013 NPC111409 C15H22O4 266.15 -0.5513 2.67 0.439 4 2 66.76 4 3 19 0 InChI=1S/C15H22O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-14,16-17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11+,12+,13-,14-/m1/s1 LWHRXFOPIDTJSG-PFKAGXPPSA-N C[C@@H]1[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](CC2=C)O)C NPC252433 (3S,3As,5Ar,9R,9As,9Bs)-9-Hydroxy-3,5A,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydrobenzo[G][1]Benzofuran-2,6-Dione (3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione CHEMBL1422618 94253 ZINC000003881676 25215 NPC252433 C15H20O4 264.14 0.1947 2.67 0.605 4 1 63.6 4 3 19 0 InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1 NGPDZEACIWDCKX-WUDKWMPASA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1([C@@H]2[C@](C)(O)C=CC1=O)C NPC1108 (3S,3'z,5'ar,6's,7'as)-3'-Butylidene-6'-Propylspiro[4,5-Dihydro-2-Benzofuran-3,7'-5,5A,6,7A-Tetrahydro-4H-Cyclobuta[G][2]Benzofuran]-1,1'-Dione (3S,3'Z,5'aR,6'S,7'aS)-3'-butylidene-6'-propylspiro[4,5-dihydro-2-benzofuran-3,7'-5,5a,6,7a-tetrahydro-4H-cyclobuta[g][2]benzofuran]-1,1'-dione CHEMBL2047346 6442656 ZINC000033830829 1190 NPC1108 C24H28O4 380.2 0.1056 3.66 4.443 4 0 52.6 6 5 28 0 InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-/t14-,17+,21+,24-/m1/s1 TYSOMZQRYGBSKN-DRQJQJQISA-N CCC/C=C/1\OC(=O)C2=C1CC[C@H]1[C@@H]2[C@]2([C@H]1CCC)OC(=O)C1=C2CCC=C1 NPC300776 (3S,4S)-4-[(3,4-Dimethoxyphenyl)Methyl]-3-[(4-Hydroxy-3-Methoxyphenyl)Methyl]Oxolan-2-One (3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one CHEMBL369142 28125531 ZINC000000899931 23018 NPC300776 C21H24O6 372.16 -0.5036 3.11 2.934 2 1 74.22 11 3 27 0 InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m1/s1 NQWVSMVXKMHKTF-CVEARBPZSA-N COc1cc(ccc1OC)C[C@@H]1COC(=O)[C@H]1Cc1ccc(c(c1)OC)O NPC474965 (3S,4S)-4-[(3-Hydroxy-4,5-Dimethoxyphenyl)-(7-Methoxy-1,3-Benzodioxol-5-Yl)Methyl]-3-Methyloxolan-2-One (3S,4S)-4-[(3-hydroxy-4,5-dimethoxyphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one CHEMBL490349 11690194 NPC474965 C22H24O8 416.15 -1.0107 3 1.912 2 1 92.68 11 4 30 0 InChI=1S/C22H24O8/c1-11-14(9-28-22(11)24)19(12-5-15(23)20(27-4)16(6-12)25-2)13-7-17(26-3)21-18(8-13)29-10-30-21/h5-8,11,14,19,23H,9-10H2,1-4H3/t11-,14+,19?/m0/s1 YQZUTLXALVVZEW-WHRCVXDFSA-N COc1cc(cc(c1OC)O)C([C@@H]1COC(=O)[C@H]1C)c1cc(OC)c2c(c1)OCO2 NPC165846 (3S,4S,5R,6R)-6-(Hydroxymethyl)Oxane-2,3,4,5-Tetrol (3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol CHEMBL1519430 441035 33032 NPC165846 C6H12O6 180.06 -2.5134 1.46 -1.697 6 5 110.38 6 1 12 0 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-WHZQZERISA-N OC[C@H]1OC(O)[C@H]([C@H]([C@H]1O)O)O NPC111234 (3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-Trimethyl-17-((R)-6-Methyl-5-Methyleneheptan-2-Yl)Hexadecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol (3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL2322192 71718619 UNPD8854 NPC111234 C29H50O 414.39 2.3748 4.54 11.667 1 1 20.23 12 4 30 1 InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 BTBRBCIRTOKWDH-CNDFOAKRSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C NPC100586 (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-Pentamethyl-17-[(2S)-2,6,6-Trimethyloxan-2-Yl]-2,3,5,6,7,9,11,12,13,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,6,12-Triol (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol CHEMBL1357750 12313936 ZINC000017654227 16583 NPC100586 C30H52O4 476.39 0.8247 4.32 6.21 4 3 69.92 12 5 34 1 InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27+,28+,29+,30-/m0/s1 QFJUYMMIBFBOJY-AQIAMZLMSA-N O[C@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)C[C@H]([C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CCCC(O1)(C)C)O NPC470071 (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-((R)-2-Hydroxy-6-Methoxy-6-Methylheptan-2-Yl)-4,4,8,10,14-Pentamethylhexadecahydro-1H-Cyclopenta[A]Phenanthrene-3,12-Diol (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol CHEMBL1669125 53318176 NPC470071 C31H56O4 492.42 1.233 4.43 7.585 4 3 69.92 18 4 35 1 InChI=1S/C31H56O4/c1-26(2,35-9)14-10-15-31(8,34)20-11-17-30(7)25(20)21(32)19-23-28(5)16-13-24(33)27(3,4)22(28)12-18-29(23,30)6/h20-25,32-34H,10-19H2,1-9H3/t20-,21+,22-,23+,24-,25-,28-,29+,30+,31+/m0/s1 VKANVHXFBJQXLP-OWIQXKKRSA-N COC(CCC[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)(C)C NPC133922 (3S,5R,8R,9S,10S,13S,14S)-3-Hydroxy-10,13-Dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-7,17-Dione (3S,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione CHEMBL3391757 11954160 UNPD18197 NPC133922 C19H28O3 304.2 -0.3401 3.22 2.013 3 1 54.37 3 4 22 0 InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,17+,18+,19+/m1/s1 ONVVZSHYQMOXLN-ZVMDJWLLSA-N O[C@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C NPC471799 (3S,5R,8R,9S,13R)-3,20-Dihydroxy-1(10),15-Rosadiene (2S,4bS,7R,8aR,10aR)-7-ethenyl-4b-(hydroxymethyl)-1,1,7-trimethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-ol CHEMBL3234216 90670339 NPC471799 C20H32O2 304.24 1.6127 3.44 3.918 2 2 40.46 7 3 22 0 InChI=1S/C20H32O2/c1-5-19(4)10-11-20(13-21)14(12-19)6-7-15-16(20)8-9-17(22)18(15,2)3/h5,8,14-15,17,21-22H,1,6-7,9-13H2,2-4H3/t14-,15-,17+,19-,20+/m1/s1 XHDDXJBGGUJQQL-XUMMFJMYSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1C2=CC[C@@H](C1(C)C)O)CO NPC40258 (3S,5S)-1,7-Bis(4-Hydroxyphenyl)Heptane-3,5-Diol (3S,5S)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol CHEMBL477703 10335921 ZINC000013378189 9218 NPC40258 C19H24O4 316.17 -2.6812 3.11 3.702 2 4 80.92 12 2 23 0 InChI=1S/C19H24O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18-23H,5-6,11-13H2/t18-,19-/m0/s1 GZVIQGVWSNEONZ-OALUTQOASA-N O[C@H](C[C@H](CCc1ccc(cc1)O)O)CCc1ccc(cc1)O NPC470214 (3S,5S)-3-Acetoxy-5-Hydroxy-1-(3,4-Dihydroxyphenyl)-7-(4-Hydroxyphenyl)Heptane [(3S,5S)-1-(3,4-dihydroxyphenyl)-5-hydroxy-7-(4-hydroxyphenyl)heptan-3-yl] acetate CHEMBL1824576 54577124 NPC470214 C21H26O6 374.17 -2.7624 3.11 3.697 3 4 107.22 15 2 27 0 InChI=1S/C21H26O6/c1-14(22)27-19(10-5-16-6-11-20(25)21(26)12-16)13-18(24)9-4-15-2-7-17(23)8-3-15/h2-3,6-8,11-12,18-19,23-26H,4-5,9-10,13H2,1H3/t18-,19-/m0/s1 WFGFERPBWVNUAJ-OALUTQOASA-N O[C@H](C[C@@H](OC(=O)C)CCc1ccc(c(c1)O)O)CCc1ccc(cc1)O NPC253807 (3S,6Ar,6Bs,8S,8As,12As,14Br)-8A-(Hydroxymethyl)-4,4,6A,6B,11,11,14B-Heptamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicene-3,8-Diol (3S,6aR,6bS,8S,8aS,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol CHEMBL1706157 23641100 12974 NPC253807 C30H50O3 458.38 1.3478 4.43 8.336 3 3 60.69 11 5 33 1 InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21?,22?,23-,24-,27-,28+,29+,30+/m0/s1 YHGVYECWZWIVJC-GEXBJSHGSA-N OC[C@@]12CCC(C[C@H]2C2=CCC3[C@@]([C@@]2(C[C@@H]1O)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C NPC207675 (3S,6R,10R,13E,16S)-10-[(4-Methoxyphenyl)Methyl]-6-Methyl-3-(2-Methylpropyl)-16-[(1S)-1-[(2R,3R)-3-Phenyloxiran-2-Yl]Ethyl]-1,4-Dioxa-8,11-Diazacyclohexadec-13-Ene-2,5,9,12-Tetrone (3S,6R,10R,13E,16S)-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone CHEMBL1975251 5468424 UNPD30731 NPC207675 C35H44N2O8 620.31 0.7065 4.21 7.089 9 2 139.54 15 4 45 1 InChI=1S/C35H44N2O8/c1-21(2)18-29-35(41)43-28(23(4)31-32(45-31)25-10-7-6-8-11-25)12-9-13-30(38)37-27(19-24-14-16-26(42-5)17-15-24)33(39)36-20-22(3)34(40)44-29/h6-11,13-17,21-23,27-29,31-32H,12,18-20H2,1-5H3,(H,36,39)(H,37,38)/b13-9+/t22-,23+,27-,28+,29+,31-,32-/m1/s1 YFGZFQNBPSCWPN-FOLMERSESA-N COc1ccc(cc1)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C NPC257390 (3S,6S)-3,6-Bis-(4-Hydroxy-Benzyl)-1,4-Dimethyl-Piperazine-2,5-Dione (3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]-1,4-dimethylpiperazine-2,5-dione CHEMBL89560 10473315 UNPD107103 NPC257390 C20H22N2O4 354.16 -2.175 3 2.174 4 2 81.08 8 3 26 0 InChI=1S/C20H22N2O4/c1-21-17(11-13-3-7-15(23)8-4-13)20(26)22(2)18(19(21)25)12-14-5-9-16(24)10-6-14/h3-10,17-18,23-24H,11-12H2,1-2H3/t17-,18-/m0/s1 LVVOUDOWZDIZFR-ROUUACIJSA-N CN1C(=O)[C@H](Cc2ccc(cc2)O)N(C(=O)[C@@H]1Cc1ccc(cc1)O)C NPC311242 (3S,6S)-3,6-Dibenzylpiperazine-2,5-Dione (3S,6S)-3,6-dibenzylpiperazine-2,5-dione CHEMBL126124 76116 UNPD119365 NPC311242 C18H18N2O2 294.14 -0.3526 3 6.286 4 2 65.18 6 3 22 1 InChI=1S/C18H18N2O2/c21-17-15(11-13-7-3-1-4-8-13)19-18(22)16(20-17)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,19,22)(H,20,21)/t15-,16-/m0/s1 JUAPMRSLDANLAS-HOTGVXAUSA-N OC1=N[C@@H](Cc2ccccc2)C(=N[C@H]1Cc1ccccc1)O NPC322313 (3S,6S,8R,10R,12R,14R)-17-((S)-1-Hydroxy-1,5-Dimethyl-Hex-4-Enyl)-4,4,8,10,14-Pentamethyl-Hexadecahydro-Cyclopenta[A]Phenanthrene-3,6,12-Triol (3S,6S,8R,10R,12R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol CHEMBL28423 24996147 NPC322313 C30H52O4 476.39 1.7686 4.32 6.089 4 4 80.92 16 4 34 1 InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19?,20-,21+,22?,23+,24?,25?,27-,28-,29-,30+/m1/s1 SHCBCKBYTHZQGZ-BPPFZSPTSA-N CC(=CCC[C@@](C1CC[C@@]2(C1[C@H](O)CC1[C@@]2(C)C[C@@H](C2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C NPC306045 (3S,7R)-5,6-Dehydro-1,7-Bis(4-Hydroxyphenyl)-De-Omethylcentrolobine 4-[2-[(2S,6R)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]phenol CHEMBL478712 10780267 ZINC000013384932 NPC306045 C19H20O3 296.14 -0.6777 3.22 4.259 1 2 49.69 6 3 22 0 InChI=1S/C19H20O3/c20-16-9-4-14(5-10-16)6-13-18-2-1-3-19(22-18)15-7-11-17(21)12-8-15/h1,3-5,7-12,18-21H,2,6,13H2/t18-,19-/m1/s1 WNMSDVNIAXMQRI-RTBURBONSA-N Oc1ccc(cc1)CC[C@H]1CC=C[C@@H](O1)c1ccc(cc1)O NPC265211 (3S,7S)-5,6-Dehydro-4''-De-O-Methylcentrolobine 4-[2-[(2S,6S)-6-(4-hydroxyphenyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]phenol CHEMBL454764 44584770 ZINC000013384934 4899 NPC265211 C19H20O3 296.14 -0.6777 3.22 4.259 1 2 49.69 6 3 22 0 InChI=1S/C19H20O3/c20-16-9-4-14(5-10-16)6-13-18-2-1-3-19(22-18)15-7-11-17(21)12-8-15/h1,3-5,7-12,18-21H,2,6,13H2/t18-,19+/m1/s1 WNMSDVNIAXMQRI-MOPGFXCFSA-N Oc1ccc(cc1)CC[C@H]1CC=C[C@H](O1)c1ccc(cc1)O NPC124183 (3S,8S)-16,17-Didehydrofalcarindiol (3S,8S,9Z)-heptadeca-1,9,16-trien-4,6-diyne-3,8-diol CHEMBL459266 5469786 UNPD10280 NPC124183 C17H22O2 258.16 1.6894 3.11 4.207 2 2 40.46 10 0 19 0 InChI=1S/C17H22O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h3-4,10,14,16-19H,1-2,5-9H2/b14-10-/t16-,17-/m0/s1 OLUQMFYBNOJBQQ-RCQSYPNMSA-N C=CCCCCC/C=C\[C@@H](C#CC#C[C@H](C=C)O)O NPC21773 (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-N,N,10,13-Tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Amine (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine CHEMBL344384 442979 UNPD32769 NPC21773 C25H44N2 372.35 1.2503 3.99 6.265 2 0 6.48 10 4 27 1 InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1 YTNIUPZRMQLHNV-XSIUSZODSA-N CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C)C NPC147250 (4,5-Dihydroxy-9,10-Dioxoanthracen-2-Yl)Methyl (E)-3-(4-Hydroxyphenyl)Prop-2-Enoate (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3104874 73053884 UNPD213264 NPC147250 C24H16O7 416.09 -1.6269 3.33 2.99 4 3 121.13 8 4 31 0 InChI=1S/C24H16O7/c25-15-7-4-13(5-8-15)6-9-20(28)31-12-14-10-17-22(19(27)11-14)24(30)21-16(23(17)29)2-1-3-18(21)26/h1-11,25-27H,12H2/b9-6+ KCZMHHVFUMWLAY-RMKNXTFCSA-N O=C(/C=C/c1ccc(cc1)O)OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 NPC119767 (4,5-Dihydroxy-9,10-Dioxoanthracen-2-Yl)Methyl 4-Hydroxybenzoate (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-hydroxybenzoate CHEMBL3104873 73058259 UNPD211130 NPC119767 C22H14O7 390.07 -1.988 3.11 2.174 4 3 121.13 7 4 29 0 InChI=1S/C22H14O7/c23-13-6-4-12(5-7-13)22(28)29-10-11-8-15-19(17(25)9-11)21(27)18-14(20(15)26)2-1-3-16(18)24/h1-9,23-25H,10H2 JNAZKJLAUIOKDJ-UHFFFAOYSA-N Oc1ccc(cc1)C(=O)OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 NPC324341 (4Ar,5R,6As,6Br,10S,12Ar)-5,10-Dihydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid (4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL1559201 23983726 NPC324341 C30H48O4 472.36 1.5567 4.32 8.029 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20?,21?,22-,23+,27-,28+,29+,30+/m0/s1 YKOPWPOFWMYZJZ-QIKFJBJGSA-N O[C@@H]1C[C@]2(C)C(=CCC3[C@@]2(C)CCC2[C@]3(C)CC[C@@H](C2(C)C)O)C2[C@@]1(CCC(C2)(C)C)C(=O)O NPC475311 (4As,6Ar,6Ar,6Br,8Ar,10S,12Ar,14Bs)-10-Hydroxy-6A-[(E)-4-(4-Hydroxy-3-Methoxyphenyl)-2-Oxobut-3-Enyl]-2,2,6B,9,9,12A-Hexamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL503336 44583700 NPC475311 C40H56O6 632.41 1.1078 5.2 9.32 4 3 104.06 16 6 46 1 InChI=1S/C40H56O6/c1-35(2)18-19-39(34(44)45)20-21-40(23-26(41)10-8-25-9-12-29(42)30(22-25)46-7)27(28(39)24-35)11-13-32-37(5)16-15-33(43)36(3,4)31(37)14-17-38(32,40)6/h8-12,22,28,31-33,42-43H,13-21,23-24H2,1-7H3,(H,44,45)/b10-8+/t28-,31-,32+,33-,37-,38+,39-,40-/m0/s1 VFJODNONXFOWFG-IWFHGSTGSA-N COc1cc(/C=C/C(=O)C[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)CC(CC4)(C)C)C(=O)O)ccc1O NPC102683 (4As,6As,6Br,10S,12Ar)-10-Hydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL365375 3010929 NPC102683 C30H48O3 456.36 2.1298 4.43 9.052 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,27-,28+,29+,30-/m0/s1 MIJYXULNPSFWEK-FQRDBSNUSA-N O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C NPC64872 (4As,6As,6Br,8R,10S,12Ar)-8,10-Dihydroxy-2,2,6A,6B,9,9,12A-Heptamethyl-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid (4aS,6aS,6bR,8R,10S,12aR)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL1494479 9982268 NPC64872 C30H48O4 472.36 1.3635 4.32 7.178 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1 KLHSKTMVSOWVLD-PCPVNUTRSA-N O[C@@H]1C[C@]2(C)C([C@@]3(C1C(C)(C)[C@H](CC3)O)C)CC=C1[C@@]2(C)CC[C@@]2(C1CC(CC2)(C)C)C(=O)O NPC35797 (4Bs,8S,8Ar)-8-(Hydroxymethyl)-4B,8-Dimethyl-2-Propan-2-Yl-5,6,7,8A,9,10-Hexahydrophenanthren-3-Ol (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol CHEMBL3343893 21632843 UNPD177980 NPC35797 C20H30O2 302.22 0.2322 3.44 6.024 1 2 40.46 8 3 22 1 InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,19+,20+/m0/s1 ZSMYLYMVTJVQIR-XUVXKRRUSA-N OC[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)O)C NPC19290 (4E,6E)-1-(4-Hydroxyphenyl)-7-(4-Methoxyphenyl)Hepta-4,6-Dien-3-One (4E,6E)-1-(4-hydroxyphenyl)-7-(4-methoxyphenyl)hepta-4,6-dien-3-one CHEMBL2398586 73353552 UNPD227681 NPC19290 C20H20O3 308.14 0.1502 3.33 5.072 1 1 46.53 9 2 23 1 InChI=1S/C20H20O3/c1-23-20-14-9-16(10-15-20)4-2-3-5-18(21)11-6-17-7-12-19(22)13-8-17/h2-5,7-10,12-15,22H,6,11H2,1H3/b4-2+,5-3+ LIAJVWYMSGZMPR-ZUVMSYQZSA-N COc1ccc(cc1)/C=C/C=C/C(=O)CCc1ccc(cc1)O NPC139901 (4E,6E)-1,7-Diphenylhepta-4,6-Dien-3-One (4E,6E)-1,7-diphenylhepta-4,6-dien-3-one CHEMBL461082 5317598 ZINC000001538308 966 NPC139901 C19H18O 262.14 0.6623 3.44 8.589 1 0 17.07 6 2 20 1 InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8+ OWMJDOUOHDOUFG-FNCQTZNRSA-N O=C(CCc1ccccc1)/C=C/C=C/c1ccccc1 NPC277394 (4E,6E)-7-(3,4-Dihydroxyphenyl)-1-(4-Hydroxyphenyl)Hepta-4,6-Dien-3-One (4E,6E)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)hepta-4,6-dien-3-one CHEMBL2398587 72164688 UNPD219263 NPC277394 C19H18O4 310.12 -0.7186 3.11 3.808 1 3 77.76 9 2 23 0 InChI=1S/C19H18O4/c20-16(9-5-14-6-10-17(21)11-7-14)4-2-1-3-15-8-12-18(22)19(23)13-15/h1-4,6-8,10-13,21-23H,5,9H2/b3-1+,4-2+ UWTOEMORWLXHJO-ZPUQHVIOSA-N O=C(CCc1ccc(cc1)O)/C=C/C=C/c1ccc(c(c1)O)O NPC227902 (4'-Hydroxy-2',3',6',3''-Tetramethoxy-1,3-Diphenylpropane)-4''-O-Beta-D-Glucopyranoside (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[3-(4-hydroxy-2,3,6-trimethoxyphenyl)propyl]-2-methoxyphenoxy]oxane-3,4,5-triol CHEMBL1094045 46184808 UNPD153288 NPC227902 C25H34O11 510.21 -3.0379 3 1.446 5 5 156.53 20 3 36 1 InChI=1S/C25H34O11/c1-31-17-11-15(27)24(34-4)23(33-3)14(17)7-5-6-13-8-9-16(18(10-13)32-2)35-25-22(30)21(29)20(28)19(12-26)36-25/h8-11,19-22,25-30H,5-7,12H2,1-4H3/t19-,20-,21+,22-,25-/m1/s1 ISROVTKXFHMBAY-YPHVFAKOSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)CCCc2c(OC)cc(c(c2OC)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC107101 (4-Methylphenyl) Acetate (4-methylphenyl) acetate CHEMBL501246 8797 UNPD113259 33690 NPC107101 C9H10O2 150.07 0.5608 2.23 3.107 1 0 26.3 4 1 11 0 InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3 CDJJKTLOZJAGIZ-UHFFFAOYSA-N CC(=O)Oc1ccc(cc1)C NPC148216 (4-Prop-1-En-2-Ylcyclohexen-1-Yl)Methanol (4-prop-1-en-2-ylcyclohexen-1-yl)methanol CHEMBL444711 10819 28010 NPC148216 C10H16O 152.12 1.0517 2.45 1.848 1 1 20.23 4 1 11 0 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3 NDTYTMIUWGWIMO-UHFFFAOYSA-N OCC1=CCC(CC1)C(=C)C NPC133771 (4R)-4-Hydroxy-4-Methyloxan-2-One (4R)-4-hydroxy-4-methyloxan-2-one CHEMBL1401520 6419891 UNPD120858 NPC133771 C6H10O3 130.06 -0.6384 1.79 -0.036 3 1 46.53 2 1 9 0 InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m1/s1 JYVXNLLUYHCIIH-ZCFIWIBFSA-N O=C1OCC[C@@](C1)(C)O NPC323443 (4R,12Bs)-7,9-Dimethoxy-3-Methyl-2,4,7A,13-Tetrahydro-1H-4,12-Methanobenzofuro[3,2-E]Isoquinoline (4R,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline CHEMBL1318110 5321926 NPC323443 C19H21NO3 311.15 0.01 3.11 1.329 2 0 30.93 5 5 23 0 InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18?,19+/m1/s1 FQXXSQDCDRQNQE-WRGHYRGKSA-N COC1=CC=C2[C@@]34C1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC NPC2568 (4R,4As,6As,6Br,8Ar,11S,12As,12Bs,14As,14Bs)-8A,11-Bis(Hydroxymethyl)-4,4A,6B,11,12B,14A-Hexamethylicosahydropicen-3(4H)-One (4R,4aS,6aS,6aS,6bR,8aR,11S,12aS,14aS,14bS)-8a,11-bis(hydroxymethyl)-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one CHEMBL523812 21636461 UNPD171586 NPC2568 C30H50O3 458.38 1.0361 4.43 8.239 3 2 57.53 10 5 33 1 InChI=1S/C30H50O3/c1-20-21(33)7-8-22-26(20,3)10-9-23-27(22,4)12-13-29(6)24-17-25(2,18-31)11-15-30(24,19-32)16-14-28(23,29)5/h20,22-24,31-32H,7-19H2,1-6H3/t20-,22+,23-,24-,25-,26+,27-,28+,29-,30+/m0/s1 ZMSNKXDPESNSSS-SZZHBACVSA-N OC[C@@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C)CO NPC475977 (4R,4As,6As,6Br,8As,12As,12Bs,14As,14Bs)-8A-Hydroperoxy-4,4A,6B,11,11,12B,14A-Heptamethylicosahydropicen-3(4H)-One (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-hydroperoxy-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one CHEMBL520135 44576010 NPC475977 C29H48O3 444.36 3.0996 4.32 9.459 3 1 46.53 9 5 32 1 InChI=1S/C29H48O3/c1-19-20(30)8-9-21-25(19,4)11-10-22-26(21,5)13-14-28(7)23-18-24(2,3)12-16-29(23,32-31)17-15-27(22,28)6/h19,21-23,31H,8-18H2,1-7H3/t19-,21+,22-,23-,25+,26-,27+,28-,29-/m0/s1 WSVAJLWNDHCMEJ-SHQXCJHDSA-N OO[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@]1(CC2)C)CCC(=O)[C@@H]3C)C)C)(C)C NPC282905 (4R,4As,6As,6Br,8R,8As,12As,12Bs,14As,14Bs)-8-Hydroxy-4,4A,6B,8A,11,11,12B,14A-Octamethylicosahydropicen-3(4H)-One (4R,4aS,6aS,6aS,6bR,8R,8aS,12aS,14aS,14bS)-8-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one CHEMBL490572 44576122 UNPD34300 NPC282905 C30H50O2 442.38 2.6444 4.54 10.106 2 1 37.3 9 5 32 1 InChI=1S/C30H50O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26+,27-,28-,29-,30+/m0/s1 GGDFIZOYFMCDQU-UQZBYOGLSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C)O)C NPC64576 (4R,4As,7As,12Bs)-4A,9-Dihydroxy-3-Prop-2-Enyl-2,4,5,6,7A,13-Hexahydro-1H-4,12-Methanobenzofuro[3,2-E]Isoquinoline-7-One (4R,4aS,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one CHEMBL1482236 6321250 NPC64576 C19H21NO4 327.15 -0.8484 3 0.612 3 2 70 4 5 24 0 InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17-,18+,19-/m1/s1 UZHSEJADLWPNLE-DQEVTTJGSA-N C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@@H]2C(=O)CC4)c(cc1)O)O NPC111114 (4S,5S)-5-[(1R,2R)-2-Hydroxy-2-Methyl-5-Oxocyclopent-3-En-1-Yl]-3-Methylidene-4-(3-Oxobutyl)Oxolan-2-One (4S,5S)-5-[(1R,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one CHEMBL467620 13918470 ZINC000034187461 NPC111114 C15H18O5 278.12 -0.2523 2.56 -0.353 5 1 80.67 7 2 20 0 InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12+,13-,15+/m0/s1 RTOGTHJTQOMSQZ-QMPIGLIWSA-N CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@H]1C(=O)C=C[C@@]1(C)O NPC471791 (4S,5S,8R,9R,10R,13R)-10,19-Dihydroxy-1,15-Rosadien-3-One (1S,4aR,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one CHEMBL3234205 90670329 NPC471791 C20H30O3 318.22 1.0443 3.33 3.733 3 2 57.53 7 3 23 0 InChI=1S/C20H30O3/c1-5-17(2)10-11-19(4)14(12-17)6-7-15-18(3,13-21)16(22)8-9-20(15,19)23/h5,8-9,14-15,21,23H,1,6-7,10-13H2,2-4H3/t14-,15+,17-,18-,19-,20-/m1/s1 DMNRNXPOMWACEA-WFDVMHAPSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1[C@]2(O)C=CC(=O)[C@]1(C)CO)C NPC299235 (5Alpha,8Alpha)-2-Oxo-1(10),3,7(11)-Guaiatrien-12,8-Olide (3aS,8aS)-1,5,8-trimethyl-3a,4,8a,9-tetrahydroazuleno[6,5-b]furan-2,6-dione CHEMBL501260 3013843 ZINC000014619544 NPC299235 C15H16O3 244.11 2.0921 2.78 0.412 3 0 43.37 3 3 18 0 InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,10,13H,5-6H2,1-3H3/t10-,13-/m0/s1 CTXCWPVELDJQRF-GWCFXTLKSA-N CC1=C2C[C@H]3C(=CC(=O)C3=C(C[C@@H]2OC1=O)C)C NPC215711 (5E)-7-Oxozeaenol (2E,5S,6S,8E,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),2,8,14,16-pentaene-7,13-dione CHEMBL1801950 9799061 UNPD153743 NPC215711 C19H22O7 362.14 -0.6541 2.78 2.234 5 3 113.29 6 2 26 0 InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15-,18+/m0/s1 NEQZWEXWOFPKOT-ULSULSEOSA-N COc1cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/C[C@@H](OC(=O)c2c(c1)O)C NPC71755 (5R)-2,6,9-Humulatrien-5-Ol-8-One (2E,4R,6E,10E)-4-hydroxy-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one CHEMBL469850 11310871 ZINC000100089091 9667 NPC71755 C15H22O2 234.16 2.7128 2.89 2.746 2 1 37.3 5 1 17 0 InChI=1S/C15H22O2/c1-11-5-7-15(3,4)8-6-14(17)12(2)10-13(16)9-11/h5-6,8,10,13,16H,7,9H2,1-4H3/b8-6+,11-5+,12-10+/t13-/m1/s1 NBVYFPSAUFQMAK-XVCAIJIUSA-N C/C/1=C\CC(C)(C)/C=C/C(=O)/C(=C/[C@@H](C1)O)/C NPC103197 (5R,5Ar)-5-(4-Hydroxy-3,5-Dimethoxyphenyl)-5A,8,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-6-One (5R,5aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one CHEMBL141117 10452586 23247 NPC103197 C21H20O7 384.12 -1.0772 3 1.77 2 1 83.45 6 5 28 0 InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12?,18-,19+/m1/s1 RFDMNXDDRXVJTM-PUIOOCGESA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OCC2Cc2c1cc1OCOc1c2 NPC245948 (5R,6R,7R,8R)-8-Hydroxy-7-(Hydroxymethyl)-5-(3,4,5-Trimethoxyphenyl)-5,6,7,8-Tetrahydrobenzo[F][1,3]Benzodioxole-6-Carboxylic Acid (5R,6R,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid CHEMBL32955 134632 UNPD88304 NPC245948 C22H24O9 432.14 -2.1096 2.89 0.868 4 3 123.91 12 4 31 0 InChI=1S/C22H24O9/c1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26/h4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26)/t13-,18+,19-,20-/m0/s1 XRBSKUSTLXISAB-XVVDYKMHSA-N OC[C@@H]1[C@@H](O)c2cc3OCOc3cc2[C@H]([C@H]1C(=O)O)c1cc(OC)c(c(c1)OC)OC NPC90652 (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-Pentamethyl-17-[(2S,4R,5S)-4,5,6-Trihydroxy-6-Methylheptan-2-Yl]-1,2,5,6,9,11,12,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-One (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL1508930 12004524 ZINC000008829493 17466 NPC90652 C30H50O4 474.37 1.7401 4.32 6.758 4 3 77.76 16 4 34 1 InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1 DCGUKHULKAAOPB-QBLSGNHRSA-N O[C@@H]([C@@H](C(O)(C)C)O)C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C NPC164172 (5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-Dihydroxy-4-(Hydroxymethyl)Oxolan-2-Yl]Oxymethyl]-3,4,5-Trihydroxyoxan-2-Yl]Oxy-1,7-Bis(4-Hydroxyphenyl)Heptan-3-One (5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one CHEMBL1774771 54582487 UNPD196308 NPC164172 C30H40O13 608.25 -4.9443 3.33 0.848 11 8 215.83 22 4 43 3 InChI=1S/C30H40O13/c31-15-30(39)16-41-29(27(30)38)40-14-23-24(35)25(36)26(37)28(43-23)42-22(12-6-18-3-9-20(33)10-4-18)13-21(34)11-5-17-1-7-19(32)8-2-17/h1-4,7-10,22-29,31-33,35-39H,5-6,11-16H2/t22-,23+,24+,25-,26+,27-,28+,29+,30+/m0/s1 FBJBPTHRQGMFOK-ZRAWXLKHSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@H](CC(=O)CCc2ccc(cc2)O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC215941 (5S)-5-Hydroxy-1-(4-Hydroxy-3-Methoxyphenyl)-7-(4-Hydroxyphenyl)Heptan-3-One (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one CHEMBL1824572 54577337 UNPD202664 NPC215941 C20H24O5 344.16 -1.8405 3.11 2.638 2 3 86.99 13 2 25 0 InChI=1S/C20H24O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,17,21-22,24H,4-5,9-10,13H2,1H3/t17-/m0/s1 IBRDIJPPEHZDQH-KRWDZBQOSA-N COc1cc(CCC(=O)C[C@H](CCc2ccc(cc2)O)O)ccc1O NPC65935 (5S)-7-(3,4-Dihydroxyphenyl)-5-Hydroxy-1-(4-Hydroxy-3-Methoxyphenyl)Heptan-3-One (5S)-7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one CHEMBL1824580 56675574 UNPD202667 NPC65935 C20H24O6 360.16 -2.3008 3 1.893 2 4 107.22 14 2 26 0 InChI=1S/C20H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,15,21,23-25H,2-3,6-7,12H2,1H3/t15-/m0/s1 MSLIBNPPWWCGPY-HNNXBMFYSA-N COc1cc(CCC(=O)C[C@H](CCc2ccc(c(c2)O)O)O)ccc1O NPC146976 (6,7-Dimethoxyisoquinolin-1-Yl)-(3,4-Dimethoxyphenyl)Methanone (6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methanone CHEMBL205040 96932 UNPD122040 22729 NPC146976 C20H19NO5 353.13 -0.471 3 2.659 2 0 66.88 10 3 26 0 InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3 QJTBIAMBPGGIGI-UHFFFAOYSA-N COc1ccc(cc1OC)C(=O)c1nccc2c1cc(OC)c(c2)OC NPC196447 (6Ar)-1,10-Dimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline-2,9-Diol (6aR)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol CHEMBL1437753 726885 ZINC000000135453 2538 NPC196447 C19H21NO4 327.15 -0.6295 3 1.199 1 2 62.16 7 4 24 0 InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m1/s1 LZJRNLRASBVRRX-CYBMUJFWSA-N COc1cc2c(cc1O)C[C@@H]1c3c2c(OC)c(O)cc3CCN1C NPC78222 (6As)-2,9,10-Trimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline-1-Ol (6aS)-2,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol CHEMBL1397308 6992288 ZINC000003947618 21243 NPC78222 C20H23NO4 341.16 -0.221 3.11 1.718 1 1 51.16 8 4 25 0 InChI=1S/C20H23NO4/c1-21-6-5-11-8-17(25-4)20(22)19-13-10-16(24-3)15(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 SAERKXUSZPTMCQ-AWEZNQCLSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c(O)c(OC)cc3CCN1C NPC120671 (6R)-6-[(5R)-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-6H-Furo[3,4-G][1,3]Benzodioxol-8-One (6R)-6-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one CHEMBL1437488 120698 ZINC000019899010 NPC120671 C20H17NO6 367.11 -0.4146 2.89 2.504 3 0 66.46 2 6 27 0 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1 IYGYMKDQCDOMRE-QZTJIDSGSA-N CN1CCc2c([C@@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 NPC144780 (6R,7R)-7-(4-Carboxybutanoylamino)-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid (6R,7R)-7-(4-carboxybutanoylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CHEMBL1426785 6351451 UNPD98267 NPC144780 C13H16N2O6S 328.07 -0.3697 1.9 -1.018 8 3 152.8 10 2 22 0 InChI=1S/C13H16N2O6S/c1-6-5-22-12-9(11(19)15(12)10(6)13(20)21)14-7(16)3-2-4-8(17)18/h9,12H,2-5H2,1H3,(H,14,16)(H,17,18)(H,20,21)/t9-,12-/m1/s1 KFAZOAVBYQAACA-BXKDBHETSA-N OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)CCCC(=O)O NPC72788 (6S)-6-[(5R)-6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl]-6H-Furo[3,4-G][1,3]Benzodioxol-8-One (6S)-6-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one CHEMBL1316579 185838 ZINC000031502675 NPC72788 C20H17NO6 367.11 -0.4146 2.89 2.504 3 0 66.46 2 6 27 0 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m1/s1 IYGYMKDQCDOMRE-MSOLQXFVSA-N CN1CCc2c([C@@H]1[C@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 NPC131669 (6S,7R,8S)-8,15-Diacetoxy-14-Hydroxymelampa-1(10),4,11(13)-Trien-12,6-Olide [(3aR,4S,6E,10Z,11aR)-4-acetyloxy-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate CHEMBL481634 10406449 UNPD147494 NPC131669 C19H24O7 364.15 0.3392 2.78 0.418 7 1 99.13 9 2 26 0 InChI=1S/C19H24O7/c1-11-18-16(25-13(3)22)7-14(9-20)5-4-6-15(10-24-12(2)21)8-17(18)26-19(11)23/h5,8,16-18,20H,1,4,6-7,9-10H2,2-3H3/b14-5+,15-8-/t16-,17+,18+/m0/s1 XFZPJBLGAHKFAT-KJYAUEFBSA-N OC/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O2)/COC(=O)C NPC281132 (6S,7R,8S)-8,15-Diacetoxy-14-Oxomelampa-1(10),4,11(13)-Trien-12,6-Olide [(3aR,4S,6E,10Z,11aR)-4-acetyloxy-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate CHEMBL481827 10428712 UNPD90113 NPC281132 C19H22O7 362.14 0.5955 2.78 0.925 7 0 95.97 8 2 26 0 InChI=1S/C19H22O7/c1-11-18-16(25-13(3)22)7-14(9-20)5-4-6-15(10-24-12(2)21)8-17(18)26-19(11)23/h5,8-9,16-18H,1,4,6-7,10H2,2-3H3/b14-5+,15-8-/t16-,17+,18+/m0/s1 SNYUMMZVPJTQOU-KJYAUEFBSA-N O=C/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O2)/COC(=O)C NPC235767 (7-Isothiocyanatoheptyl)(Methyl)Sulfane 1-isothiocyanato-7-methylsulfanylheptane CHEMBL3593948 10125146 UNPD168375 NPC235767 C9H17NS2 203.08 -0.6838 2.12 4.489 1 0 69.75 9 0 12 0 InChI=1S/C9H17NS2/c1-12-8-6-4-2-3-5-7-10-9-11/h2-8H2,1H3 LDIRGNDMTOGVRB-UHFFFAOYSA-N CSCCCCCCCN=C=S NPC471213 (7R,8R)-5,7-Dihydroxy-8-(4-Hydroxy-3-Methoxyphenyl)-2-(4-Hydroxy-4-Methylpentyl)-2-Methyl-3,4,7,8-Tetrahydropyrano[3,2-G]Chromen-6-One (7R,8R)-5,7-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one CHEMBL2387715 71659767 NPC471213 C26H32O8 472.21 -1.3826 3.44 2.528 3 4 125.68 14 4 34 0 InChI=1S/C26H32O8/c1-25(2,31)9-5-10-26(3)11-8-15-17(34-26)13-19-20(21(15)28)22(29)23(30)24(33-19)14-6-7-16(27)18(12-14)32-4/h6-7,12-13,23-24,27-28,30-31H,5,8-11H2,1-4H3/t23-,24+,26?/m0/s1 KWSGAQMDMOUWHH-GPTJOGTASA-N COc1cc(ccc1O)[C@H]1Oc2cc3OC(C)(CCCC(O)(C)C)CCc3c(c2C(=O)[C@@H]1O)O NPC35932 (7R,8S)-4,7,9-Trihydroxy-3,5,3',5'-Tetramethoxy-8-O-4'-Neolignan-8'-Ene (1R,2S)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol CHEMBL1094139 46834546 UNPD146950 NPC35932 C22H28O8 420.18 -0.8027 3 1.639 2 3 106.84 18 2 30 1 InChI=1S/C22H28O8/c1-6-7-13-8-17(28-4)22(18(9-13)29-5)30-19(12-23)20(24)14-10-15(26-2)21(25)16(11-14)27-3/h6,8-11,19-20,23-25H,1,7,12H2,2-5H3/t19-,20+/m0/s1 MLHGSNPMCPSCLY-VQTJNVASSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)CO NPC184269 (7'r,8's,7'r,8's)-Erythro-Strebluslignanol G CHEMBL2346744 71580864 UNPD223303 NPC184269 C36H36O6 564.25 -0.191 4.76 7.852 4 4 99.38 14 5 42 1 InChI=1S/C36H36O6/c1-5-7-23-9-13-31-27(17-23)29-19-25(35(39)21(3)37)11-15-33(29)42-32-14-10-24(8-6-2)18-28(32)30-20-26(36(40)22(4)38)12-16-34(30)41-31/h5-6,9-22,35-40H,1-2,7-8H2,3-4H3/t21-,22-,35-,36-/m0/s1 IGIPGPRQIZBOFQ-FYQGPRJBSA-N C=CCc1ccc2c(c1)c1cc(ccc1Oc1c(c3c(O2)ccc(c3)[C@H]([C@@H](O)C)O)cc(cc1)CC=C)[C@H]([C@@H](O)C)O NPC30043 (7S,8R)-4-O-(Glycer-2-Yl)-7,9,9'-Trihydroxy-3,3',5'-Trimethoxy-8-O-4'-Neolignan (1S,2R)-1-[4-(1,3-dihydroxypropan-2-yloxy)-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol CHEMBL1094140 46834547 UNPD86562 NPC30043 C24H34O10 482.22 -3.0955 3 -0.178 5 5 147.3 23 2 34 1 InChI=1S/C24H34O10/c1-30-19-11-16(6-7-18(19)33-17(12-26)13-27)23(29)22(14-28)34-24-20(31-2)9-15(5-4-8-25)10-21(24)32-3/h6-7,9-11,17,22-23,25-29H,4-5,8,12-14H2,1-3H3/t22-,23+/m1/s1 IXRLOIQOINZSOU-PKTZIBPZSA-N OCCCc1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)OC(CO)CO)O)CO NPC253878 (7S,8R)-9'-Dimethoxydihydroconiferyl Alcohol 4-[(2S,3R)-5-[(Z)-3,3-dimethoxyprop-1-enyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol CHEMBL2436613 72375240 UNPD211033 NPC253878 C22H26O7 402.17 -1.0268 3.11 2.13 3 2 86.61 14 3 29 0 InChI=1S/C22H26O7/c1-25-18-11-14(6-7-17(18)24)21-16(12-23)15-9-13(5-8-20(27-3)28-4)10-19(26-2)22(15)29-21/h5-11,16,20-21,23-24H,12H2,1-4H3/b8-5-/t16-,21+/m0/s1 UQQPBZJUUDOOED-LWDWCMEUSA-N COC(/C=C\c1cc(OC)c2c(c1)[C@H](CO)[C@H](O2)c1ccc(c(c1)OC)O)OC NPC471414 (7S,8R)-9'-Methoxydihydroconiferyl Alcohol 4-[(2S,3R)-5-[(E)-3-hydroxy-3-methoxyprop-1-enyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol CHEMBL2436612 72375239 NPC471414 C21H24O7 388.15 -1.4353 3 1.611 3 3 97.61 13 3 28 0 InChI=1S/C21H24O7/c1-25-17-10-13(5-6-16(17)23)20-15(11-22)14-8-12(4-7-19(24)27-3)9-18(26-2)21(14)28-20/h4-10,15,19-20,22-24H,11H2,1-3H3/b7-4+/t15-,19?,20+/m0/s1 ACYTYNNPYAXFFE-JEKBROINSA-N COC(/C=C/c1cc(OC)c2c(c1)[C@H](CO)[C@H](O2)c1ccc(c(c1)OC)O)O NPC83375 (7's,8's)-5-Demethoxybilagrewin (E)-3-[(2S,3S)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal CHEMBL255298 24799853 UNPD187486 NPC83375 C20H20O7 372.12 -1.2529 2.89 1.41 2 2 94.45 10 3 27 0 InChI=1S/C20H20O7/c1-24-16-9-13(10-17(25-2)19(16)23)20-18(11-22)26-14-6-5-12(4-3-7-21)8-15(14)27-20/h3-10,18,20,22-23H,11H2,1-2H3/b4-3+/t18-,20-/m0/s1 FDMXJKZGHCAZAI-XCJDPYLSSA-N O=C/C=C/c1ccc2c(c1)O[C@H]([C@@H](O2)CO)c1cc(OC)c(c(c1)OC)O NPC193722 (7's,8's)-Bilagrewin (E)-3-[(2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl]prop-2-enal CHEMBL274512 11567569 UNPD122095 NPC193722 C21H22O8 402.13 -1.3047 2.89 0.966 2 2 103.68 12 3 29 0 InChI=1S/C21H22O8/c1-25-14-9-13(10-15(26-2)19(14)24)20-18(11-23)29-21-16(27-3)7-12(5-4-6-22)8-17(21)28-20/h4-10,18,20,23-24H,11H2,1-3H3/b5-4+/t18-,20-/m0/s1 NEVUVMGBMOQVHU-BJUCQYRTSA-N O=C/C=C/c1cc2O[C@H]([C@@H](Oc2c(c1)OC)CO)c1cc(OC)c(c(c1)OC)O NPC54743 (7S,8S)-Dihydrodehydrodiconiferyl Alcohol 4-[(2S,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol CHEMBL3098865 11595642 ZINC000001541241 NPC54743 C20H24O6 360.16 -2.1975 3 1.511 2 3 88.38 12 3 26 0 InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19-/m1/s1 SBLZVJIHPWRSQQ-DNVCBOLYSA-N OCCCc1cc2c(c(c1)OC)O[C@@H]([C@@H]2CO)c1ccc(c(c1)OC)O NPC224674 (7S,8S)-Dihydrodehydrodiconiferyl Alcohol 9'-O-Beta-D-Glucopyranoside (2R,3R,4S,5S,6R)-2-[3-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL3098859 72947872 ZINC000059149218 NPC224674 C26H34O11 522.21 -3.9444 3.11 0.403 7 6 167.53 18 4 37 1 InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(11-27)15-8-13(9-19(34-2)25(15)37-24)4-3-7-35-26-23(32)22(31)21(30)20(12-28)36-26/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3/t16-,20-,21-,22+,23-,24-,26-/m1/s1 DVWKMCPPEMUHBE-GLLXQACZSA-N OC[C@H]1O[C@@H](OCCCc2cc(OC)c3c(c2)[C@@H](CO)[C@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC226788 (7S,8S)-Polysphorin (1S,2S)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol CHEMBL2086453 11166010 17674 NPC226788 C23H30O7 418.2 -0.0156 3.22 3.611 1 1 75.61 18 2 30 0 InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8-14,21,24H,1-7H3/b9-8+/t14-,21+/m0/s1 FLBWVIKFCMUTDS-MCAMPUSWSA-N C/C=C/c1cc(OC)c(c(c1)OC)O[C@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C NPC118419 (8Ar)-7-(3,4-Dimethoxyphenyl)-6-(4-Methoxyphenyl)-1,2,3,5,8,8A-Hexahydroindolizine (8aR)-7-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine CHEMBL483226 637044 ZINC000014695996 NPC118419 C23H27NO3 365.2 -0.6064 3.55 3.75 1 0 30.93 8 4 27 0 InChI=1S/C23H27NO3/c1-25-19-9-6-16(7-10-19)21-15-24-12-4-5-18(24)14-20(21)17-8-11-22(26-2)23(13-17)27-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3/t18-/m1/s1 WOAHFBLGXWXVSL-GOSISDBHSA-N COc1ccc(cc1)C1=C(C[C@@H]2N(C1)CCC2)c1ccc(c(c1)OC)OC NPC227925 (8Ar)-8A-Hydroxy-3,3,6,6,8,8-Hexamethyl-1,2-Benzodioxine-5,7-Dione (8aR)-8a-hydroxy-3,3,6,6,8,8-hexamethyl-1,2-benzodioxine-5,7-dione CHEMBL34459 44281346 UNPD166790 NPC227925 C14H20O5 268.13 2.5598 2.45 0.396 5 1 72.83 7 2 19 0 InChI=1S/C14H20O5/c1-11(2)7-8-9(15)12(3,4)10(16)13(5,6)14(8,17)19-18-11/h7,17H,1-6H3/t14-/m0/s1 UBYZFUSXTLJWFM-AWEZNQCLSA-N O=C1C2=CC(C)(C)OO[C@]2(O)C(C(=O)C1(C)C)(C)C NPC228771 (8R,7'r,8R)-5-Hydroxy-4,3',4'-Trimethoxy-2,7'-Cyclolignan (5R,6R,7R)-5-(3,4-dimethoxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol CHEMBL564817 45269248 UNPD102185 27823 NPC228771 C21H26O4 342.18 -0.0292 3.33 5.11 0 1 47.92 10 3 25 1 InChI=1S/C21H26O4/c1-12-8-15-9-17(22)19(24-4)11-16(15)21(13(12)2)14-6-7-18(23-3)20(10-14)25-5/h6-7,9-13,21-22H,8H2,1-5H3/t12-,13-,21-/m1/s1 PLNZSVOTOMAFQW-SQHYZVFZSA-N COc1cc(ccc1OC)[C@H]1[C@H](C)[C@H](C)Cc2c1cc(OC)c(c2)O NPC293757 (8R,8'r)-4-Hydroxycubebinone (3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one CHEMBL482034 3013841 ZINC000014437762 9948 NPC293757 C22H24O8 416.15 -0.8063 3 1.973 2 1 92.68 11 4 30 0 InChI=1S/C22H24O8/c1-25-16-6-12(7-17(26-2)20(16)23)4-14-10-28-22(24)15(14)5-13-8-18(27-3)21-19(9-13)29-11-30-21/h6-9,14-15,23H,4-5,10-11H2,1-3H3/t14-,15+/m0/s1 LSSNBHGWOAHIQS-LSDHHAIUSA-N COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(c1O)OC NPC181079 (8R,8'r,9S)-4,4',9-Trihydroxy-3,3'-Dimethoxy-9,9'-Epoxylignan (2S,3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol CHEMBL584197 45481967 UNPD169404 NPC181079 C20H24O6 360.16 -1.4646 3 2.191 2 3 88.38 11 3 26 0 InChI=1S/C20H24O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,20-23H,7-8,11H2,1-2H3/t14-,15+,20-/m0/s1 AQTZWMJGAOIWFV-MDOVXXIYSA-N COc1cc(ccc1O)C[C@H]1[C@@H](O)OC[C@@H]1Cc1ccc(c(c1)OC)O NPC283949 (8R,8'r,9's)-5-Methoxyclusin (2S,3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol CHEMBL482233 11259008 ZINC000015271223 13891 NPC283949 C23H28O8 432.18 -0.9503 3.11 2.268 2 1 84.84 13 4 31 0 InChI=1S/C23H28O8/c1-25-17-8-14(9-18(26-2)21(17)28-4)6-16-15(11-29-23(16)24)5-13-7-19(27-3)22-20(10-13)30-12-31-22/h7-10,15-16,23-24H,5-6,11-12H2,1-4H3/t15-,16+,23-/m0/s1 ADGULOHTKSMBCP-PXAQALGRSA-N COc1cc(C[C@H]2[C@@H](O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(c1OC)OC NPC6434 (8R,9S,10R,13S,14S,17S)-17-Hydroxy-10,13-Dimethyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-One (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL209073 13308 UNPD196742 NPC6434 C19H26O2 286.19 0.5254 3.33 4.103 2 1 37.3 3 4 21 0 InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 RSIHSRDYCUFFLA-DYKIIFRCSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C NPC471211 (8S)-5-Hydroxy-8-(3-Hydroxy-4,5-Dimethoxyphenyl)-2-(4-Hydroxy-4-Methylpentyl)-2-Methyl-3,4,7,8-Tetrahydropyrano[3,2-G]Chromen-6-One (8S)-5-hydroxy-8-(3-hydroxy-4,5-dimethoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one CHEMBL2387713 71659765 NPC471211 C27H34O8 486.23 -0.7822 3.55 2.419 2 3 114.68 15 4 35 0 InChI=1S/C27H34O8/c1-26(2,31)8-6-9-27(3)10-7-16-20(35-27)14-21-23(24(16)30)17(28)13-19(34-21)15-11-18(29)25(33-5)22(12-15)32-4/h11-12,14,19,29-31H,6-10,13H2,1-5H3/t19-,27?/m0/s1 ZMYCAMWWCDPOSK-JDEXWRGDSA-N COc1c(O)cc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CCC(O1)(C)CCCC(O)(C)C NPC471210 (8S)-5-Hydroxy-8-(3-Hydroxy-4-Methoxyphenyl)-2-(4-Hydroxy-4-Methylpentyl)-2-Methyl-3,4,7,8-Tetrahydropyrano[3,2-G]Chromen-6-One (8S)-5-hydroxy-8-(3-hydroxy-4-methoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one CHEMBL2387712 71659628 NPC471210 C26H32O7 456.21 -0.7304 3.55 2.863 2 3 105.45 13 4 33 0 InChI=1S/C26H32O7/c1-25(2,30)9-5-10-26(3)11-8-16-21(33-26)14-22-23(24(16)29)18(28)13-20(32-22)15-6-7-19(31-4)17(27)12-15/h6-7,12,14,20,27,29-30H,5,8-11,13H2,1-4H3/t20-,26?/m0/s1 JKVINBILQDMNEH-DQUNLGLBSA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CCC(O1)(C)CCCC(O)(C)C NPC471212 (8S)-5-Hydroxy-8-(4-Hydroxy-3,5-Dimethoxyphenyl)-2-(4-Hydroxy-4-Methylpentyl)-2-Methyl-3,4,7,8-Tetrahydropyrano[3,2-G]Chromen-6-One (8S)-5-hydroxy-8-(4-hydroxy-3,5-dimethoxyphenyl)-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one CHEMBL2387714 71659766 NPC471212 C27H34O8 486.23 -0.7822 3.55 2.419 2 3 114.68 15 4 35 0 InChI=1S/C27H34O8/c1-26(2,31)8-6-9-27(3)10-7-16-19(35-27)14-20-23(24(16)29)17(28)13-18(34-20)15-11-21(32-4)25(30)22(12-15)33-5/h11-12,14,18,29-31H,6-10,13H2,1-5H3/t18-,27?/m0/s1 DHYMKZKAVOUQFT-HSYKDVHTSA-N COc1cc(cc(c1O)OC)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CCC(O1)(C)CCCC(O)(C)C NPC471209 (8S)-8-(3,4-Dihydroxyphenyl)-5-Hydroxy-2-(4-Hydroxy-4-Methylpentyl)-2-Methyl-3,4,7,8-Tetrahydropyrano[3,2-G]Chromen-6-One (8S)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one CHEMBL2387711 71659627 NPC471209 C25H30O7 442.2 -1.1389 3.44 2.773 2 4 116.45 12 4 32 0 InChI=1S/C25H30O7/c1-24(2,30)8-4-9-25(3)10-7-15-20(32-25)13-21-22(23(15)29)18(28)12-19(31-21)14-5-6-16(26)17(27)11-14/h5-6,11,13,19,26-27,29-30H,4,7-10,12H2,1-3H3/t19-,25?/m0/s1 CMJDNOOYGNOVCM-UBDBMELISA-N O=C1C[C@H](Oc2c1c(O)c1c(c2)OC(CC1)(C)CCCC(O)(C)C)c1ccc(c(c1)O)O NPC185936 (8S,10R,11S,13S,14S,17S)-11-Hydroxy-17-(2-Hydroxyacetyl)-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-One (8S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CHEMBL1513569 16758819 4096 NPC185936 C21H30O4 346.21 -0.5211 3.33 1.704 4 2 74.6 6 4 25 0 InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19?,20-,21-/m0/s1 OMFXVFTZEKFJBZ-KRGAXNBZSA-N OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)C1[C@H]2CCC2=CC(=O)CC[C@]12C NPC100425 (8S,8'r)-7,7'-Dioxo-Seco-Manassantin B (2S,3R)-1-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-4-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-2,3-dimethylbutane-1,4-dione CHEMBL3105546 76321153 UNPD221712 NPC100425 C41H46O12 730.3 -1.7757 4.65 5.133 4 2 148.44 27 5 53 2 InChI=1S/C41H46O12/c1-22(38(42)26-11-15-32(35(17-26)48-7)52-24(3)40(44)28-9-13-30(46-5)34(19-28)47-6)23(2)39(43)27-12-16-33(36(18-27)49-8)53-25(4)41(45)29-10-14-31-37(20-29)51-21-50-31/h9-20,22-25,40-41,44-45H,21H2,1-8H3/t22-,23+,24-,25-,40+,41+/m1/s1 APNXRQITXDDCJC-AAKSZLAOSA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)C(=O)[C@@H]([C@@H](C(=O)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C)C)C NPC38699 (8S,8'r)-Nortrachelogenin 8-O-Beta-D-Glucopyranoside (3S,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one CHEMBL3098861 72948060 UNPD228013 NPC38699 C26H32O12 536.19 -3.2595 3 0.36 8 6 184.6 17 4 38 1 InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(33)26(15,10-14-4-6-17(29)19(9-14)35-2)38-24-23(32)22(31)21(30)20(11-27)37-24/h3-6,8-9,15,20-24,27-32H,7,10-12H2,1-2H3/t15-,20-,21-,22+,23-,24+,26+/m1/s1 YAVQULWQXQRTKS-QDYGYTTASA-N OC[C@H]1O[C@@H](O[C@@]2(Cc3ccc(c(c3)OC)O)[C@@H](COC2=O)Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC95614 (8S,8's)-Dihydroguaiaretic Acid 4-[(2S,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL3810128 12898412 UNPD153594 NPC95614 C20H26O4 330.18 -0.115 3.22 5.238 0 2 58.92 13 2 24 1 InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m0/s1 ADFOLUXMYYCTRR-KBPBESRZSA-N COc1cc(ccc1O)C[C@@H]([C@H](Cc1ccc(c(c1)OC)O)C)C NPC169510 (8S,9R)-9-Hydroxy-8-[2-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxypropan-2-Yl]-8,9-Dihydrofuro[2,3-H]Chromen-2-One (8S,9R)-9-hydroxy-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one CHEMBL1335374 15945058 1536 NPC169510 C20H24O10 424.14 -2.0583 2.56 -0.045 8 5 155.14 11 4 30 0 InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10?,13?,14-,15?,16?,18+,19?/m1/s1 ALEQYOXVXJKFOM-MKKAWSSWSA-N OCC1OC(OC([C@H]2Oc3c([C@H]2O)c2oc(=O)ccc2cc3)(C)C)C(C(C1O)O)O NPC318400 (9-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl) Acetate (9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) acetate CHEMBL340124 455806 NPC318400 C18H18O7 346.11 0.4468 2.67 2.543 5 0 88.13 8 3 25 0 InChI=1S/C18H18O7/c1-9(19)22-16-14-12(25-18(3,4)17(16)23-10(2)20)7-5-11-6-8-13(21)24-15(11)14/h5-8,16-17H,1-4H3 YJOWXMGENDGFDH-UHFFFAOYSA-N CC(=O)OC1c2c(ccc3c2oc(=O)cc3)OC(C1OC(=O)C)(C)C NPC170018 (9R)-9-[(9R)-2-Carboxy-4-Hydroxy-10-Oxo-5-[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-9H-Anthracen-9-Yl]-4-Hydroxy-10-Oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-9H-Anthracene-2-Carboxylic Acid (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid CHEMBL1362935 16218404 19734 NPC170018 C42H38O20 862.2 -6.3452 3.88 0.662 16 12 347.96 21 8 62 2 InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42?/m1/s1 IPQVTOJGNYVQEO-GTCVFCFLSA-N OC[C@H]1OC(Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC245947 (9S,10E,12Z)-9-Hydroxyoctadeca-10,12-Dienoic Acid (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid CHEMBL1230670 5312830 UNPD154313 NPC245947 C18H32O3 296.24 -2.0652 3.11 5.929 3 2 57.53 17 0 21 2 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1 NPDSHTNEKLQQIJ-UINYOVNOSA-N CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)O NPC281014 (9S,10R)-9,10-Dihydroxy-8,8-Dimethyl-9,10-Dihydropyrano[2,3-F]Chromen-2-One (9S,10R)-9,10-dihydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one CHEMBL1452260 11436940 ZINC000001708421 26521 NPC281014 C14H14O5 262.08 -0.3114 2.45 1.492 3 2 75.99 4 3 19 0 InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m1/s1 HKXQUNNSKMWIKJ-YPMHNXCESA-N O=c1ccc2c(o1)c1c(cc2)OC([C@H]([C@@H]1O)O)(C)C NPC313047 (9S,9'r)-2,4,4',5,5'-Pentahydroxy-2',7-Dimethyl-9,9'-Bianthracene-10,10'(9H,9'h)-Dione (10S)-10-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one CHEMBL518071 44567184 UNPD151288 NPC313047 C30H22O7 494.14 -1.5481 3.99 4.298 2 5 135.29 8 6 37 0 InChI=1S/C30H22O7/c1-12-6-16-23(15-4-3-5-19(32)25(15)29(36)26(16)20(33)8-12)24-17-7-13(2)9-21(34)27(17)30(37)28-18(24)10-14(31)11-22(28)35/h3-11,23-24,31-35H,1-2H3/t23-,24+/m1/s1 VUUFXTUVVIEIMH-RPWUZVMVSA-N Cc1cc(O)c2c(c1)[C@H]([C@@H]1c3cccc(c3C(=O)c3c1cc(C)cc3O)O)c1c(C2=O)c(O)cc(c1)O NPC293545 (9S,9's)-2,2',4,4',5,5'-Hexahydroxy-7,7'-Dimethyl-9,9'-Bianthracene-10,10'(9H,9'h)-Dione (10S)-1,3,8-trihydroxy-6-methyl-10-[(9S)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-10H-anthracen-9-one CHEMBL464711 12096290 UNPD102041 NPC293545 C30H22O8 510.13 -2.0084 3.88 3.124 2 6 155.52 9 6 38 1 InChI=1S/C30H22O8/c1-11-3-15-23(17-7-13(31)9-21(35)27(17)29(37)25(15)19(33)5-11)24-16-4-12(2)6-20(34)26(16)30(38)28-18(24)8-14(32)10-22(28)36/h3-10,23-24,31-36H,1-2H3/t23-,24-/m0/s1 UUXPVUHOWQPCSC-ZEQRLZLVSA-N Cc1cc(O)c2c(c1)[C@@H](c1c(C2=O)c(O)cc(c1)O)[C@H]1c2cc(C)cc(c2C(=O)c2c1cc(O)cc2O)O NPC174447 (9Z,11E)-13-Oxooctadeca-9,11-Dienoic Acid (9Z,11E)-13-oxooctadeca-9,11-dienoic acid CHEMBL1378466 6446027 UNPD59866 NPC174447 C18H30O3 294.22 -1.6022 3.11 5.656 3 1 54.37 16 0 21 2 InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ JHXAZBBVQSRKJR-BSZOFBHHSA-N CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O NPC328784 (Cis)-Heptadeca-8,10,12-Triene-4,6-Diyne-1,14-Diol (8E,10E,12E)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol CHEMBL453245 5281132 NPC328784 C17H22O2 258.16 0.8745 3.11 3.739 2 2 40.46 10 0 19 0 InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+ FQVNSJQTSOVRKZ-YNQQSWPQSA-N CCCC(/C=C/C=C/C=C/C#CC#CCCCO)O NPC226265 (D)-Serine (2R)-2-amino-3-hydroxypropanoic acid CHEMBL285123 71077;6857549 UNPD170561 NPC226265 C3H7NO3 105.04 -1.5955 1.35 -3.956 4 3 83.55 5 0 7 0 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 MTCFGRXMJLQNBG-UWTATZPHSA-N OC[C@H](C(=O)O)N NPC246704 (E)-(E)-3-(4-Hydroxy-3-Methoxyphenyl)Allyl 3-(4-Hydroxy-3-Methoxyphenyl)Acrylate [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL3823769 6441913 ZINC000005999071 28181 NPC246704 C20H20O6 356.13 -0.2748 3 3.186 2 2 85.22 12 2 26 0 InChI=1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+ PGLIMMMHQDNVRS-YZQQHVNFSA-N COc1cc(/C=C/COC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O NPC150399 (E)-1-(2,4-Dihydroxy-6-Methoxy-3-Methylphenyl)-3-Phenylprop-2-En-1-One (E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one CHEMBL1271362 11778601 ZINC000014814702 20315 NPC150399 C17H16O4 284.1 -0.2331 2.89 4.45 1 2 66.76 8 2 21 0 InChI=1S/C17H16O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+ JUZVHLGKYJTCKP-CMDGGOBGSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1)O)C NPC262359 (E)-1-(2,4-Dihydroxyphenyl)-3-(4-Methoxyphenyl)Prop-2-En-1-One (E)-1-(2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one CHEMBL182653 5711223 UNPD22418 NPC262359 C16H14O4 270.09 -0.8751 2.78 3.283 1 2 66.76 7 2 20 0 InChI=1S/C16H14O4/c1-20-13-6-2-11(3-7-13)4-9-15(18)14-8-5-12(17)10-16(14)19/h2-10,17,19H,1H3/b9-4+ ADRQFDIWPRFKSP-RUDMXATFSA-N COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O NPC212631 (E)-1-(2,6-Dihydroxy-4-Methoxyphenyl)-3-Phenylprop-2-En-1-One (E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one CHEMBL317221 5316793 ZINC000004252574 5967 NPC212631 C16H14O4 270.09 -0.8751 2.78 4.767 1 2 66.76 7 2 20 0 InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+ CUGDOWNTXKLQMD-BQYQJAHWSA-N COc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccccc1 NPC337373 (E)-1-(2-Hydroxy-4,6-Dimethoxyphenyl)-3-(2-Hydroxyphenyl)Prop-2-En-1-One (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one CHEMBL3393844 5964319 NPC337373 C17H16O5 300.1 -0.9269 2.78 2.839 1 2 75.99 9 2 22 0 InChI=1S/C17H16O5/c1-21-12-9-15(20)17(16(10-12)22-2)14(19)8-7-11-5-3-4-6-13(11)18/h3-10,18,20H,1-2H3/b8-7+ ONIYXBSQSPCBOF-BQYQJAHWSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1O NPC273686 (E)-1-(4-Hydroxy-3-Methoxyphenyl)Hexadec-4-En-3-One (E)-1-(4-hydroxy-3-methoxyphenyl)hexadec-4-en-3-one CHEMBL24703 9975813 ZINC000043504608 NPC273686 C23H36O3 360.27 -2.6027 3.66 7.639 1 1 46.53 18 1 26 2 InChI=1S/C23H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(24)17-15-20-16-18-22(25)23(19-20)26-2/h13-14,16,18-19,25H,3-12,15,17H2,1-2H3/b14-13+ WCQFXNQALHURHS-BUHFOSPRSA-N CCCCCCCCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O NPC4181 (E)-1-(4-Hydroxy-3-Methoxyphenyl)Non-4-En-3-One (E)-1-(4-hydroxy-3-methoxyphenyl)non-4-en-3-one CHEMBL24475 11959088 ZINC000014708427 NPC4181 C16H22O3 262.16 -0.5867 2.89 3.656 1 1 46.53 11 1 19 0 InChI=1S/C16H22O3/c1-3-4-5-6-7-14(17)10-8-13-9-11-15(18)16(12-13)19-2/h6-7,9,11-12,18H,3-5,8,10H2,1-2H3/b7-6+ NJMQENFOGOPOEK-VOTSOKGWSA-N CCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O NPC114298 (E)-1-(4-Hydroxy-3-Methoxyphenyl)Oct-4-En-3-One (E)-1-(4-hydroxy-3-methoxyphenyl)oct-4-en-3-one CHEMBL277440 9794897 ZINC000014708422 NPC114298 C15H20O3 248.14 -0.2987 2.78 3.087 1 1 46.53 10 1 18 0 InChI=1S/C15H20O3/c1-3-4-5-6-13(16)9-7-12-8-10-14(17)15(11-12)18-2/h5-6,8,10-11,17H,3-4,7,9H2,1-2H3/b6-5+ PHHDVGGCTAPBHF-AATRIKPKSA-N CCC/C=C/C(=O)CCc1ccc(c(c1)OC)O NPC257976 (E)-1-(4-Hydroxy-3-Methoxyphenyl)Undec-4-En-3-One (E)-1-(4-hydroxy-3-methoxyphenyl)undec-4-en-3-one CHEMBL24056 44459413 ZINC000043504533 NPC257976 C18H26O3 290.19 -1.1627 3.11 4.794 1 1 46.53 13 1 21 0 InChI=1S/C18H26O3/c1-3-4-5-6-7-8-9-16(19)12-10-15-11-13-17(20)18(14-15)21-2/h8-9,11,13-14,20H,3-7,10,12H2,1-2H3/b9-8+ GHBAGMWSYWCUGX-CMDGGOBGSA-N CCCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O NPC130655 (E)-1-(4-Nitrophenyl)-3-Thiophen-2-Ylprop-2-En-1-One (E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one CHEMBL1288971 5377530 34518 NPC130655 C13H9NO3S 259.03 1.348 2.34 4.223 1 0 88.45 5 2 18 0 InChI=1S/C13H9NO3S/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+ QZLINQZBUKTXIZ-BQYQJAHWSA-N O=C(c1ccc(cc1)N(=O)=O)/C=C/c1cccs1 NPC120693 (E)-1,7-Bis(4-Hydroxyphenyl)Hept-6-En-3-One (E)-1,7-bis(4-hydroxyphenyl)hept-6-en-3-one CHEMBL1270155 49831652 ZINC000064528088 26335 NPC120693 C19H20O3 296.14 -0.329 3.22 4.595 1 2 57.53 9 2 22 0 InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1,3,5-6,8-9,11-14,21-22H,2,4,7,10H2/b3-1+ PDFRZPRYDQDKCQ-HNQUOIGGSA-N O=C(CCc1ccc(cc1)O)CC/C=C/c1ccc(cc1)O NPC237994 (E)-1-[2,4-Dihydroxy-3-(3-Methylbut-2-Enyl)Phenyl]-3-(8-Hydroxy-2,2-Dimethylchromen-6-Yl)Prop-2-En-1-One (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(8-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one CHEMBL2204386 5316801 ZINC000005854540 NPC237994 C25H26O5 406.18 1.5016 3.66 4.46 1 3 86.99 12 3 30 0 InChI=1S/C25H26O5/c1-15(2)5-7-18-21(27)10-8-19(23(18)29)20(26)9-6-16-13-17-11-12-25(3,4)30-24(17)22(28)14-16/h5-6,8-14,27-29H,7H2,1-4H3/b9-6+ DYPJOHFWCNIBKZ-RMKNXTFCSA-N CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1cc(O)c2c(c1)C=CC(O2)(C)C)C NPC168105 (E)-1-[2-Hydroxy-4-Methoxy-3-(3-Methylbut-2-Enyl)Phenyl]-3-(4-Hydroxyphenyl)Prop-2-En-1-One (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL458094 6438503 ZINC000005158961 9991 NPC168105 C21H22O4 338.15 1.0023 3.33 4.753 1 2 66.76 11 2 25 0 InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+ XDKYBPGIBVMHHB-KPKJPENVSA-N COc1ccc(c(c1CC=C(C)C)O)C(=O)/C=C/c1ccc(cc1)O NPC60772 (E)-15,16-Bisnorlabda-8(17),11-Dien-13-One (E)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one CHEMBL2332436 13994560 ZINC000015121431 NPC60772 C18H28O 260.21 1.8279 3.33 6.568 1 0 17.07 6 2 19 1 InChI=1S/C18H28O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h8-9,15-16H,1,6-7,10-12H2,2-5H3/b9-8+/t15-,16-,18+/m0/s1 GWLGWWOKIBLQJF-YGUYEABBSA-N CC(=O)/C=C/[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C NPC107602 (E)-2-(4,5-Dihydroxy-2-{3-[(4-Hydroxyphenethyl)Amino]-3-Oxopropyl}Phenyl)-3-(4-Hydroxy-3,5-Dimethoxyphenyl)-N-(4-Hydroxyphenethyl)Acrylamide (E)-2-[4,5-dihydroxy-2-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]phenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide CHEMBL2337120 71524307 UNPD216900 NPC107602 C36H38N2O9 642.26 -2.1129 4.21 4.927 4 7 184.79 23 4 47 2 InChI=1S/C36H38N2O9/c1-46-32-18-24(19-33(47-2)35(32)44)17-29(36(45)38-16-14-23-5-10-27(40)11-6-23)28-21-31(42)30(41)20-25(28)7-12-34(43)37-15-13-22-3-8-26(39)9-4-22/h3-6,8-11,17-21,39-42,44H,7,12-16H2,1-2H3,(H,37,43)(H,38,45)/b29-17+ VASQGZWVOIBRRE-STBIYBPSSA-N COc1cc(/C=C(\c2cc(O)c(cc2CCC(=NCCc2ccc(cc2)O)O)O)/C(=NCCc2ccc(cc2)O)O)cc(c1O)OC NPC273623 (E)-2,7,2',7',2' '-Pentahydroxy-4,4',4' ',7' '-Tetramethoxy-1,8,1',1' '-Triphenanthrene 1-(2,7-dihydroxy-4-methoxyphenanthren-1-yl)-8-(2-hydroxy-4,7-dimethoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol CHEMBL447029 11614664 ZINC000049823208 NPC273623 C46H34O9 730.22 -2.5087 5.53 7.591 0 5 138.07 15 9 55 1 InChI=1S/C46H34O9/c1-52-25-8-12-27-23(18-25)6-10-30-41(27)38(54-3)19-34(49)44(30)43-29-13-14-32-42(28(29)15-16-33(43)48)39(55-4)21-36(51)46(32)45-31-9-5-22-17-24(47)7-11-26(22)40(31)37(53-2)20-35(45)50/h5-21,47-51H,1-4H3 UVRKBDXVSOFXIN-UHFFFAOYSA-N COc1ccc2c(c1)ccc1c2c(OC)cc(c1c1c(O)ccc2c1ccc1c2c(OC)cc(c1c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC)O)O NPC470707 (E)-3-(1,3-Benzodioxol-5-Yl)-1-(4-Methylpiperidin-1-Yl)Prop-2-En-1-One (E)-3-(1,3-benzodioxol-5-yl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one CHEMBL2203919 680623 NPC470707 C16H19NO3 273.14 -0.9958 2.78 2.981 2 0 38.77 4 3 20 0 InChI=1S/C16H19NO3/c1-12-6-8-17(9-7-12)16(18)5-3-13-2-4-14-15(10-13)20-11-19-14/h2-5,10,12H,6-9,11H2,1H3/b5-3+ BIXTXZXWPUQSJC-HWKANZROSA-N CC1CCN(CC1)C(=O)/C=C/c1ccc2c(c1)OCO2 NPC217574 (E)-3-(1,3-Benzodioxol-5-Yl)-1-Pyrrolidin-1-Ylprop-2-En-1-One (E)-3-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one CHEMBL2203920 694735 UNPD84336 NPC217574 C14H15NO3 245.11 -1.1292 2.56 2.115 2 0 38.77 3 3 18 0 InChI=1S/C14H15NO3/c16-14(15-7-1-2-8-15)6-4-11-3-5-12-13(9-11)18-10-17-12/h3-6,9H,1-2,7-8,10H2/b6-4+ SXFYVDPKNPGHKJ-GQCTYLIASA-N O=C(N1CCCC1)/C=C/c1ccc2c(c1)OCO2 NPC57501 (E)-3-(1,3-Benzodioxol-5-Yl)Prop-2-Enoic Acid (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid CHEMBL1173153 643181 UNPD176192 NPC57501 C10H8O4 192.04 -0.1814 2.12 1.677 2 1 55.76 3 2 14 0 InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/b4-2+ QFQYZMGOKIROEC-DUXPYHPUSA-N OC(=O)/C=C/c1ccc2c(c1)OCO2 NPC243319 (E)-3-(1H-Imidazol-5-Yl)Prop-2-Enoic Acid (E)-3-(1H-imidazol-5-yl)prop-2-enoic acid CHEMBL1236602 736715 UNPD160594 22244 NPC243319 C6H6N2O2 138.04 -0.2991 1.68 0.121 4 2 65.98 3 1 10 0 InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+ LOIYMIARKYCTBW-OWOJBTEDSA-N OC(=O)/C=C/c1cnc[nH]1 NPC44573 (E)-3-(2,3,4-Trimethoxyphenyl)-1-(2,4,6-Trimethoxyphenyl)Prop-2-En-1-One (E)-3-(2,3,4-trimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one CHEMBL595815 10862032 ZINC000015274471 9505 NPC44573 C21H24O7 388.15 -0.2135 3 2.349 1 0 72.45 15 2 28 0 InChI=1S/C21H24O7/c1-23-14-11-17(25-3)19(18(12-14)26-4)15(22)9-7-13-8-10-16(24-2)21(28-6)20(13)27-5/h7-12H,1-6H3/b9-7+ LUGJWTLKPPWJAI-VQHVLOKHSA-N COc1cc(OC)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1OC)OC)OC NPC158222 (E)-3-(2,4-Dihydroxyphenyl)-1-(4-Hydroxyphenyl)Prop-2-En-1-One (E)-3-(2,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL3335591 5322052 UNPD135691 21678 NPC158222 C15H12O4 256.07 -1.2836 2.67 2.124 1 3 77.76 6 2 19 0 InChI=1S/C15H12O4/c16-12-5-1-10(2-6-12)14(18)8-4-11-3-7-13(17)9-15(11)19/h1-9,16-17,19H/b8-4+ VDYSHUXENHRSOO-XBXARRHUSA-N Oc1ccc(cc1)C(=O)/C=C/c1ccc(cc1O)O NPC84325 (E)-3-(2-Methoxyphenyl)Prop-2-Enal (E)-3-(2-methoxyphenyl)prop-2-enal CHEMBL83159 641298 ZINC000001704608 40882 NPC84325 C10H10O2 162.07 0.1169 2.34 2.486 1 0 26.3 4 1 12 0 InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+ KKVZAVRSVHUSPL-GQCTYLIASA-N O=C/C=C/c1ccccc1OC NPC312256 (E)-3-(3,4-Dihydroxy-2-Methoxyphenyl)-1-(3,4-Dihydroxyphenyl)Prop-2-En-1-One (E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(3,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL3099519 6478421 UNPD70988 NPC312256 C16H14O6 302.08 -1.7957 2.56 1.575 1 4 107.22 9 2 22 0 InChI=1S/C16H14O6/c1-22-16-9(3-7-13(19)15(16)21)2-5-11(17)10-4-6-12(18)14(20)8-10/h2-8,18-21H,1H3/b5-2+ BICPGUILWBQAEY-GORDUTHDSA-N COc1c(/C=C/C(=O)c2ccc(c(c2)O)O)ccc(c1O)O NPC13238 (E)-3,2',4'-Trihydroxychalcone (E)-1-(2,4-dihydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one CHEMBL1083821 15680254 UNPD35014 NPC13238 C15H12O4 256.07 -1.2836 2.67 2.764 1 3 77.76 6 2 19 0 InChI=1S/C15H12O4/c16-11-3-1-2-10(8-11)4-7-14(18)13-6-5-12(17)9-15(13)19/h1-9,16-17,19H/b7-4+ WKMQGQZPDSFACZ-QPJJXVBHSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1cccc(c1)O NPC123948 (E)-3,4,3',5'-Tetramethoxystilbene 1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3,5-dimethoxybenzene CHEMBL44509 5387294 UNPD111953 NPC123948 C18H20O4 300.14 0.2606 3 4.338 0 0 36.92 10 2 22 0 InChI=1S/C18H20O4/c1-19-15-9-14(10-16(12-15)20-2)6-5-13-7-8-17(21-3)18(11-13)22-4/h5-12H,1-4H3/b6-5+ PTVAOGIYBMTHSN-AATRIKPKSA-N COc1cc(/C=C/c2ccc(c(c2)OC)OC)cc(c1)OC NPC147513 (E)-3,4-Dimethyl-Pent-2-Enoic Acid [(3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Methyl-Amide (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide CHEMBL344593 11113449 UNPD30226 NPC147513 C31H54N2O 470.42 1.9441 4.54 9.165 3 0 23.55 15 4 34 1 InChI=1S/C31H54N2O/c1-20(2)21(3)18-29(34)33(9)24-14-16-30(5)23(19-24)10-11-25-27-13-12-26(22(4)32(7)8)31(27,6)17-15-28(25)30/h18,20,22-28H,10-17,19H2,1-9H3/b21-18+/t22-,23-,24-,25-,26+,27-,28-,30-,31+/m0/s1 WCBPBBFIAODRLI-AWUJJIRRSA-N CC(/C(=C/C(=O)N([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)C)/C)C NPC172066 (E)-3-[(1R,4S,7R,7Ar)-1-Hydroxy-3,7-Dimethyl-2,4,5,6,7,7A-Hexahydro-1H-Inden-4-Yl]-2-Methylprop-2-Enoic Acid (E)-3-[(1R,4S,7R,7aR)-1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid CHEMBL1565922 6537505 ZINC000017263716 32188 NPC172066 C15H22O3 250.16 1.5207 2.78 1.81 3 2 57.53 7 2 18 0 InChI=1S/C15H22O3/c1-8-4-5-11(6-10(3)15(17)18)13-9(2)7-12(16)14(8)13/h6,8,11-12,14,16H,4-5,7H2,1-3H3,(H,17,18)/b10-6+/t8-,11+,12-,14+/m1/s1 XJNQXTISSHEQKD-UNXUOHHUSA-N C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(/C(=O)O)\C NPC470935 (E)-3-{(2,3-Trans)-2-(4-Hydroxy-3-Methoxyphenyl)-3-Hydroxymethyl-2,3-Dihydrobenzo[B][1,4]Dioxin-6-Yl}-N-(4-Hydroxyphenethyl)Acrylamide (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide CHEMBL2331613 71524305 NPC470935 C27H27NO7 477.18 -1.5076 3.55 3.651 3 4 120.97 13 4 35 0 InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32)/b11-5+/t25-,27-/m1/s1 SUSRJKSSWXDFKP-WSHYROQVSA-N OC[C@H]1Oc2cc(/C=C/C(=NCCc3ccc(cc3)O)O)ccc2O[C@@H]1c1ccc(c(c1)OC)O NPC203076 (E)-3-Phenyl-N-(2-Phenylethyl)Prop-2-Enamide (E)-3-phenyl-N-(2-phenylethyl)prop-2-enamide CHEMBL1305393 795855 ZINC000000299667 NPC203076 C17H17NO 251.13 0.3225 3.11 7.8 2 1 32.59 6 2 19 1 InChI=1S/C17H17NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,18,19)/b12-11+ BOSUEWCVNFFBGV-VAWYXSNFSA-N OC(=NCCc1ccccc1)/C=C/c1ccccc1 NPC242028 (E)-Astringin (2S,3R,4S,5S,6R)-2-[3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL358769 5281712 UNPD70504 1951 NPC242028 C20H22O9 406.13 -3.1203 2.67 1.583 5 7 160.07 12 3 29 1 InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 PERPNFLGJXUDDW-CUYWLFDKSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)O)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC37622 (E)-Butylidenephthalide (3E)-3-butylidene-2-benzofuran-1-one CHEMBL1765390 5352899 UNPD28015 40974 NPC37622 C12H12O2 188.08 -0.0512 2.56 4.128 2 0 26.3 3 2 14 0 InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+ WMBOCUXXNSOQHM-DHZHZOJOSA-N CCC/C=C\1/OC(=O)c2c1cccc2 NPC20443 (E)-Ferulic Acid Eicosyl Ester icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL3588938 6440080 ZINC000085504777 6728 NPC20443 C30H50O4 474.37 -5.3632 4.32 12.006 2 1 55.76 26 1 34 2 InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22+ UBNJQWYYWIBSGN-ZNTNEXAZSA-N CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O NPC50815 (E)-N-[(2S,3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-2-Hydroxy-10,13-Dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide (E)-N-[(2S,3R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide CHEMBL139424 11430659 UNPD25057 NPC50815 C28H46N2O2 442.36 2.163 4.1 6.114 4 2 56.06 13 4 32 1 InChI=1S/C28H46N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8,15,18,20-25,31H,9-14,16H2,1-7H3,(H,29,32)/b17-8+/t18-,20-,21+,22-,23-,24+,25-,27+,28-/m0/s1 HPMZAZCMGAGHFS-SYDZCELUSA-N C/C=C(/C(=N[C@@H]1C=C2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1O)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](N(C)C)C)C)O)\C NPC472359 (E)-N-[(2S,3S,4R,8R,9S,10R,13R,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-2,4-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide (E)-N-[(2S,3S,4R,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide CHEMBL337494 44358199 NPC472359 C28H46N2O3 458.35 1.3967 3.99 4.907 5 3 76.29 14 4 33 0 InChI=1S/C28H46N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,12,17-19,21-25,31-32H,9-11,13-15H2,1-7H3,(H,29,33)/b16-8+/t17-,18-,19+,21-,22?,23-,24-,25+,27+,28+/m0/s1 QVNOTNUGUHMPDI-AIWDQZKNSA-N C/C=C(/C(=N[C@H]1[C@@H](O)C[C@]2(C([C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C NPC166458 (E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-10,13-Dimethyl-2,3,6,7,8,9,11,12,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide (E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide CHEMBL136251 11373632 UNPD71723 NPC166458 C28H44N2O 424.35 2.5152 4.21 6.086 3 1 35.83 12 4 31 1 InChI=1S/C28H44N2O/c1-8-18(2)26(31)29-21-13-15-27(4)20(17-21)9-10-22-24-12-11-23(19(3)30(6)7)28(24,5)16-14-25(22)27/h8,12,17,19,21-23,25H,9-11,13-16H2,1-7H3,(H,29,31)/b18-8+/t19-,21-,22-,23+,25-,27-,28+/m0/s1 WKBYYEDQGZSMCP-CNLUTGEBSA-N C/C=C(/C(=N[C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C NPC226509 (E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-10,13-Dimethyl-4-Oxo-1,2,3,7,8,9,11,12,16,17-Decahydrocyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide (E)-N-[(3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide CHEMBL137039 44358110 UNPD173037 NPC226509 C28H42N2O2 438.32 2.0012 4.1 4.957 4 1 52.9 12 4 32 0 InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,12,18-20,22,24H,9,11,13-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,22-,24-,27+,28+/m0/s1 GCHGDPVSONOHQE-PNUJEHDGSA-N C/C=C(/C(=N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3=CC[C@@H]2[C@@H](N(C)C)C)C)C1=O)C)O)\C NPC152718 (E)-N-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-10,13-Dimethyl-4-Oxo-1,2,3,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide (E)-N-[(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide CHEMBL343780 44358068 UNPD63075 NPC152718 C28H44N2O2 440.34 1.8717 4.1 6.226 4 1 52.9 12 4 32 1 InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,18-22,24H,9,11-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21-,22-,24-,27+,28+/m0/s1 HZOTXNIDOKRKQY-KQFGCDFKSA-N C/C=C(/C(=N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1=O)C)O)\C NPC469958 (E)-N-[(5R,8S,9S,10R,13S,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-10,13-Dimethyl-4-Oxo-1,5,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-Yl]-2-Methylbut-2-Enamide (E)-N-[(5R,8S,9S,10R,13S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide CHEMBL136135 44358267 NPC469958 C28H44N2O2 440.34 2.6285 4.1 6.897 4 1 52.9 12 4 32 1 InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,14,18-23H,9-13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21?,22-,23-,27+,28+/m0/s1 VWQAUBJBEMSAFZ-WVVIAQNPSA-N C/C=C(/C(=NC1=CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2(C1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C NPC163751 (E)-Octadec-9-Enal (E)-octadec-9-enal CHEMBL190707 5283381 UNPD198993 NPC163751 C18H34O 266.26 -2.2953 3.33 8.606 1 0 17.07 16 0 19 2 InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9+ ZENZJGDPWWLORF-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCC=O NPC179860 (E)-Pent-3-Enenitrile (E)-pent-3-enenitrile CHEMBL1322495 5324707 NPC179860 C5H7N 81.06 0.9768 1.9 1.2 1 0 23.79 2 0 6 0 InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3/b3-2+ UVKXJAUUKPDDNW-NSCUHMNNSA-N C/C=C/CC#N NPC194465 (Methyldisulfanyl)Methane (methyldisulfanyl)methane CHEMBL1347061 12232 UNPD99566 36527 NPC194465 C2H6S2 93.99 1.3858 1.46 1.566 0 0 50.6 3 0 4 0 InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 WQOXQRCZOLPYPM-UHFFFAOYSA-N CSSC NPC76213 (R)-(+)-Coclaurine (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol CHEMBL256448 440989 ZINC000000896042 27154 NPC76213 C17H19NO3 285.14 -1.1136 2.89 2.236 1 3 61.72 6 3 21 0 InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m1/s1 LVVKXRQZSRUVPY-OAHLLOKOSA-N COc1cc2CCN[C@@H](c2cc1O)Cc1ccc(cc1)O NPC79202 (R)-(+)-Menthofuran (6R)-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran CHEMBL3526658 442478 UNPD104915 NPC79202 C10H14O 150.1 1.0017 2.45 2.834 0 0 13.14 2 2 11 0 InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1 YGWKXXYGDYYFJU-SSDOTTSWSA-N C[C@@H]1CCc2c(C1)occ2C NPC47059 (R)-[(2S,4R,5S)-5-Ethyl-1-Azabicyclo[2.2.2]Octan-2-Yl]-(6-Methoxyquinolin-4-Yl)Methanol (R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol CHEMBL1436416 6916040 9737 NPC47059 C20H26N2O2 326.2 -1.4578 3.22 3.032 3 1 45.59 7 2 24 0 InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m1/s1 LJOQGZACKSYWCH-VPCNSNALSA-N CC[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O NPC86502 (R)-2-(4-Hydroxyphenyl)-8-Methylchroman-7-Ol (2R)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol CHEMBL1077942 46883348 UNPD85453 NPC86502 C16H16O3 256.11 -0.7087 2.89 3.045 0 2 49.69 4 3 19 0 InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m1/s1 GDHZZZRERDPSTA-OAHLLOKOSA-N Oc1ccc(cc1)[C@H]1CCc2c(O1)c(C)c(cc2)O NPC122768 (R)-2-Methylbutanoate (2R)-2-methylbutanoic acid CHEMBL1162483 6950479 UNPD118447 NPC122768 C5H10O2 102.07 -0.1817 1.79 1.035 2 1 37.3 5 0 7 0 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m1/s1 WLAMNBDJUVNPJU-SCSAIBSYSA-N C[C@@H](C(=O)O)CC NPC276490 (R)-3-(4-Hydroxybenzyl)-7-Methoxychroman-6-Ol (3R)-3-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-chromen-6-ol CHEMBL1079194 46883147 UNPD178502 NPC276490 C17H18O4 286.12 -0.7786 2.89 2.895 0 2 58.92 6 3 21 0 InChI=1S/C17H18O4/c1-20-17-9-16-13(8-15(17)19)7-12(10-21-16)6-11-2-4-14(18)5-3-11/h2-5,8-9,12,18-19H,6-7,10H2,1H3/t12-/m1/s1 FLRPAVYKQSVYEK-GFCCVEGCSA-N COc1cc2OC[C@@H](Cc2cc1O)Cc1ccc(cc1)O NPC54972 (R)-3-(4-Hydroxybenzyl)Chroman-7-Ol (3R)-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol CHEMBL1080797 46883199 ZINC000013327405 NPC54972 C16H16O3 256.11 -0.7268 2.89 3.339 0 2 49.69 4 3 19 0 InChI=1S/C16H16O3/c17-14-4-1-11(2-5-14)7-12-8-13-3-6-15(18)9-16(13)19-10-12/h1-6,9,12,17-18H,7-8,10H2/t12-/m1/s1 GXMQROMLTBPBKV-GFCCVEGCSA-N Oc1ccc(cc1)C[C@H]1COc2c(C1)ccc(c2)O NPC32058 (R)-3-Ethyl-7-Hydroxy-6-Methoxyphthalide (3R)-3-ethyl-7-hydroxy-6-methoxy-3H-2-benzofuran-1-one CHEMBL490782 25135575 UNPD24891 NPC32058 C11H12O4 208.07 -0.8903 2.23 1.798 2 1 55.76 5 2 15 0 InChI=1S/C11H12O4/c1-3-7-6-4-5-8(14-2)10(12)9(6)11(13)15-7/h4-5,7,12H,3H2,1-2H3/t7-/m1/s1 CJPMLOYFDLJAKU-SSDOTTSWSA-N CC[C@H]1OC(=O)c2c1ccc(c2O)OC NPC250870 (R)-3-Hydroxybutanoate (3R)-3-hydroxybutanoic acid CHEMBL1162484 92135 UNPD80416 NPC250870 C4H8O3 104.05 -0.6644 1.57 -0.499 3 2 57.53 5 0 7 0 InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 WHBMMWSBFZVSSR-GSVOUGTGSA-N C[C@H](CC(=O)O)O NPC204828 (R)-3-Hydroxyl-2,9,10-Trimethoxytetrahyrdooxyprotoberberine (13aR)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol CHEMBL2334886 12304090 ZINC000029746997 NPC204828 C20H23NO4 341.16 -0.3117 3.11 2.029 1 1 51.16 7 4 25 0 InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1 BMCZTYDZHNTKPR-MRXNPFEDSA-N COc1c(OC)ccc2c1CN1CCc3c([C@H]1C2)cc(c(c3)O)OC NPC303967 (R)-4' '-Methoxydalbergione 2-methoxy-5-[(1R)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione CHEMBL466581 442809 ZINC000000899887 29524 NPC303967 C16H14O3 254.09 0.2064 2.89 4.381 3 0 43.37 5 2 19 0 InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m1/s1 RGSUZUQISVAJJF-GFCCVEGCSA-N COC1=CC(=O)C(=CC1=O)[C@@H](c1ccccc1)C=C NPC47653 (R)-5-Ethyl-3-Hexadecanoyl-4-Methyl-5H-Furan-2-Oneo (2R)-4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one CHEMBL426373 54678922 UNPD158654 NPC47653 C21H36O5 368.26 -4.8028 3.22 7.591 5 2 83.83 19 1 26 2 InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3/t18-/m1/s1 KZTSLHQKWLYYAC-GOSISDBHSA-N CCCCCCCCCCCCCCCC(=O)C1=C(O)[C@H](OC1=O)CO NPC141607 (R)-5-Hydroxy-1,7-Diphenylheptan-3-One (5R)-5-hydroxy-1,7-diphenylheptan-3-one CHEMBL594066 46213118 ZINC000015121931 26790 NPC141607 C19H22O2 282.16 -0.8681 3.33 7.329 2 1 37.3 9 2 21 1 InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m1/s1 CCNKTMMNRPJQHV-GOSISDBHSA-N O[C@@H](CC(=O)CCc1ccccc1)CCc1ccccc1 NPC104380 (R)-5-Hydroxy-2-(1-Hydroxyethyl)Naphtho[2,3-B]Furan-4,9-Dione 5-hydroxy-2-[(1R)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione CHEMBL239211 14159818 ZINC000006037073 NPC104380 C14H10O5 258.05 -1.6014 2.45 0.702 3 2 87.74 4 3 19 0 InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m1/s1 XJGFVZBTNKODFQ-ZCFIWIBFSA-N C[C@H](c1oc2c(c1)C(=O)c1c(C2=O)cccc1O)O NPC4747 (R)-Alpha-Terpinyl[Alpha-L-(2-O-Galloyl)Arabinofuranosyl]-(1->6)-Beta-D-Glucopyranoside [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methoxy]oxolan-3-yl] 3,4,5-trihydroxybenzoate CHEMBL500762 24879406 UNPD92816 NPC4747 C28H40O14 600.24 -2.8725 3 0.36 11 8 225.06 21 4 42 2 InChI=1S/C28H40O14/c1-12-4-6-14(7-5-12)28(2,3)42-26-23(36)22(35)20(33)18(40-26)11-38-27-24(21(34)17(10-29)39-27)41-25(37)13-8-15(30)19(32)16(31)9-13/h4,8-9,14,17-18,20-24,26-27,29-36H,5-7,10-11H2,1-3H3/t14-,17-,18+,20+,21-,22-,23+,24+,26-,27+/m0/s1 ZPXRVNRKZYBYHR-CRIMJPFASA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@@H](OC([C@@H]2CCC(=CC2)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC254482 (R)-Cysteine (2R)-2-amino-3-sulfanylpropanoic acid CHEMBL863 5862;6419722 UNPD58303 NPC254482 C3H7NO2S 121.02 -0.6242 1.35 -2.575 3 2 102.12 5 0 7 0 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 XUJNEKJLAYXESH-REOHCLBHSA-N N[C@H](C(=O)O)CS NPC70380 (R)-De-O-Methyllasioplodin (9R)-13,15-dihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one CHEMBL1669749 14562694 ZINC000034319582 NPC70380 C16H22O4 278.15 -2.6764 2.78 4.482 2 2 66.76 3 2 20 0 InChI=1S/C16H22O4/c1-11-7-5-3-2-4-6-8-12-9-13(17)10-14(18)15(12)16(19)20-11/h9-11,17-18H,2-8H2,1H3/t11-/m1/s1 NFEVFCAOVZCHBN-LLVKDONJSA-N C[C@@H]1CCCCCCCc2c(C(=O)O1)c(O)cc(c2)O NPC86670 (R)-Ibuprophen (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid CHEMBL427526 114864 NPC86670 C13H18O2 206.13 0.9491 2.67 5.342 2 1 37.3 8 1 15 1 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1 HEFNNWSXXWATRW-SNVBAGLBSA-N CC(Cc1ccc(cc1)[C@H](C(=O)O)C)C NPC13768 (R)-Pinocembrin (2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL399249 667544 UNPD5878 40889 NPC13768 C15H12O4 256.07 -1.3541 2.67 2.493 1 2 66.76 3 3 19 0 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 URFCJEUYXNAHFI-CYBMUJFWSA-N Oc1cc2O[C@H](CC(=O)c2c(c1)O)c1ccccc1 NPC428 (R)-Reticuline (1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol CHEMBL401501 440586 UNPD48190 18640 NPC428 C19H23NO4 329.16 -0.6295 3 2.031 1 2 62.16 9 3 24 0 InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1 BHLYRWXGMIUIHG-OAHLLOKOSA-N COc1ccc(cc1O)C[C@H]1N(C)CCc2c1cc(O)c(c2)OC NPC300020 (R)-Salsolinol (1R)-1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol CHEMBL1193327 7157331 UNPD84057 NPC300020 C10H13NO2 179.09 -1.0729 2.23 0.899 1 3 52.49 3 2 13 0 InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m1/s1 IBRKLUSXDYATLG-ZCFIWIBFSA-N C[C@H]1NCCc2c1cc(O)c(c2)O NPC95034 (R)-Sargachromenol (2Z,6E)-9-[(2R)-6-hydroxy-2,8-dimethylchromen-2-yl]-6-methyl-2-(4-methylpent-3-enyl)nona-2,6-dienoic acid CHEMBL1668777 51003424 UNPD84565 NPC95034 C27H36O4 424.26 4.3 3.99 6.287 2 2 66.76 17 2 31 1 InChI=1S/C27H36O4/c1-19(2)9-6-12-22(26(29)30)13-7-10-20(3)11-8-15-27(5)16-14-23-18-24(28)17-21(4)25(23)31-27/h9,11,13-14,16-18,28H,6-8,10,12,15H2,1-5H3,(H,29,30)/b20-11+,22-13-/t27-/m1/s1 QKXAGRZCXAYBQX-HKRZBUDOSA-N C/C(=C\CC[C@]1(C)C=Cc2c(O1)c(C)cc(c2)O)/CC/C=C(\C(=O)O)/CCC=C(C)C NPC167944 (R)-Verapamil (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CHEMBL197 65808 NPC167944 C27H38N2O4 454.28 0.1993 3.77 4.71 2 0 63.95 20 2 33 1 InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1 SGTNSNPWRIOYBX-HHHXNRCGSA-N COc1ccc(cc1OC)CCN(CCC[C@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C NPC46844 (R,E)-1-[4-(3-Hydroxyprop-1-Enyl)Phenoxy]-3-Methylbutane-2,3-Diol (2R)-1-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]-3-methylbutane-2,3-diol CHEMBL400539 23642603 UNPD198247 NPC46844 C14H20O4 252.14 -0.5003 2.56 1.805 3 3 69.92 11 1 18 0 InChI=1S/C14H20O4/c1-14(2,17)13(16)10-18-12-7-5-11(6-8-12)4-3-9-15/h3-8,13,15-17H,9-10H2,1-2H3/b4-3+/t13-/m1/s1 HKPJLHUCTVFEFJ-ITDFMYJTSA-N OC/C=C/c1ccc(cc1)OC[C@H](C(O)(C)C)O NPC257097 (Rac)-Abyssinone Ii 7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL389924 10064832 NPC257097 C20H20O4 324.14 0.5233 3.22 3.33 1 2 66.76 7 3 24 0 InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3 NLTOTZSPOYWSSP-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)C1CC(=O)c2c(O1)cc(cc2)O)C NPC471413 (Rel 3S,5S,8R,9R,10S)-3-Acetoxy-9-Hydroxy-13(14)-Labden-16,15-Olide [(2S,4aS,5R,6R,8aS)-5-hydroxy-1,1,4a,6-tetramethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,6,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate CHEMBL2436611 72375238 NPC471413 C22H34O5 378.24 1.1084 3.33 3.854 5 1 72.83 11 3 27 0 InChI=1S/C22H34O5/c1-14-6-7-17-20(3,4)18(27-15(2)23)9-11-21(17,5)22(14,25)12-8-16-10-13-26-19(16)24/h10,14,17-18,25H,6-9,11-13H2,1-5H3/t14-,17+,18+,21+,22-/m1/s1 LEEPSVTWQNEWST-NDOLZWLNSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]([C@]2(O)CCC1=CCOC1=O)C)C NPC162973 (Rel 5S,6R,8R,9R,10S)-6-Acetoxy-9-Hydroxy-13(14)-Labden-16,15-Olide [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate CHEMBL2436598 10022565 ZINC000034096729 NPC162973 C22H34O5 378.24 0.9152 3.33 4.487 5 1 72.83 11 3 27 0 InChI=1S/C22H34O5/c1-14-13-17(27-15(2)23)18-20(3,4)9-6-10-21(18,5)22(14,25)11-7-16-8-12-26-19(16)24/h8,14,17-18,25H,6-7,9-13H2,1-5H3/t14-,17-,18+,21+,22-/m1/s1 FFOPQHZFBMZAKK-UJHQHGQKSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCC1=CCOC1=O NPC29952 (Rel 5S,8R,9R,10S)-9-Hydroxy-13(14)-Labden-16,15-Olide 4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one CHEMBL2431872 71492248 UNPD213210 NPC29952 C20H32O3 320.24 1.3024 3.33 5.199 3 1 46.53 8 3 23 1 InChI=1S/C20H32O3/c1-14-6-7-16-18(2,3)10-5-11-19(16,4)20(14,22)12-8-15-9-13-23-17(15)21/h9,14,16,22H,5-8,10-13H2,1-4H3/t14-,16+,19+,20-/m1/s1 CBDXCUYKDIXPFD-MWHZBGGUSA-N O=C1OCC=C1CC[C@@]1(O)[C@H](C)CC[C@@H]2[C@]1(C)CCCC2(C)C NPC471408 (Rel 6S,7R,8S,9R)-6-Methoxy-5(10),14-Halimadien-7,13-Diol (1S,2R,3S,4R)-4-(3-hydroxy-3-methylpent-4-enyl)-1-methoxy-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-ol CHEMBL2436603 72375122 NPC471408 C21H36O3 336.27 1.3401 3.44 3.188 3 2 49.69 13 2 24 0 InChI=1S/C21H36O3/c1-8-20(5,23)12-13-21(6)14(2)17(22)18(24-7)16-15(21)10-9-11-19(16,3)4/h8,14,17-18,22-23H,1,9-13H2,2-7H3/t14-,17-,18+,20?,21-/m1/s1 MOSBXEUBWDRPSK-LJLVOHHFSA-N CO[C@@H]1[C@H](O)[C@@H](C)[C@@](C2=C1C(C)(C)CCC2)(C)CCC(C=C)(O)C NPC4974 (S)-((S)-2-Acetamido-3-Phenylpropyl)2-Benzamido-3-Phenylpropanoate [(2S)-2-acetamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate CHEMBL1957989 46222163 UNPD80551 NPC4974 C27H28N2O4 444.2 -0.4276 3.77 9.839 6 2 91.48 14 3 33 2 InChI=1S/C27H28N2O4/c1-20(30)28-24(17-21-11-5-2-6-12-21)19-33-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,30)(H,29,31)/t24-,25-/m0/s1 UBQCFEASTTXIKB-DQEYMECFSA-N CC(=N[C@@H](Cc1ccccc1)COC(=O)[C@@H](N=C(c1ccccc1)O)Cc1ccccc1)O NPC163984 (S)(+)Carvone (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one CHEMBL501949 16724 UNPD179257 34255 NPC163984 C10H14O 150.1 1.5954 2.45 1.756 1 0 17.07 3 1 11 0 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 ULDHMXUKGWMISQ-VIFPVBQESA-N CC(=C)[C@H]1CC=C(C(=O)C1)C NPC41494 (S)-2-((2S,3S)-4-(3-((R)-1-Carboxy-2-(3,4-Dihydroxyphenyl)Ethoxy)-3-Oxoprop-1-Enyl)-2-(3,4-Dihydroxyphenyl)-7-Hydroxy-2,3-Dihydrobenzofuran-3-Carbonyloxy)-3-(3,4-Dihydroxyphenyl)Propanoic Acid (2R)-2-[(E)-3-[(2S,3S)-3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid CHEMBL2261308 13991587 UNPD41933 NPC41494 C36H30O16 718.15 -4.0614 3.66 2.819 8 9 278.04 23 5 52 2 InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28+,31+,32-/m1/s1 SNKFFCBZYFGCQN-ZQDRKSDISA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O[C@H](C(=O)O)Cc1ccc(c(c1)O)O)[C@H](O2)c1ccc(c(c1)O)O)O NPC12221 (S)-2-(1-Phenylallyl)Benzene-1,4-Diol 2-[(1S)-1-phenylprop-2-enyl]benzene-1,4-diol CHEMBL403074 24769835 UNPD170217 NPC12221 C15H14O2 226.1 -0.2146 2.89 5.165 0 2 40.46 5 2 17 1 InChI=1S/C15H14O2/c1-2-13(11-6-4-3-5-7-11)14-10-12(16)8-9-15(14)17/h2-10,13,16-17H,1H2/t13-/m0/s1 YWLDSNVXQNBZKU-ZDUSSCGKSA-N C=C[C@H](c1cc(O)ccc1O)c1ccccc1 NPC187282 (S)-2-(3,5-Dihydroxyphenyl)-5,7-Dihydroxy-6,8-Bis(3-Methylbut-2-Enyl)Chroman-4-One (2S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL1689341 26213315 UNPD115570 NPC187282 C25H28O6 424.19 1.4801 3.55 2.874 1 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-13(2)5-7-18-23(29)19(8-6-14(3)4)25-22(24(18)30)20(28)12-21(31-25)15-9-16(26)11-17(27)10-15/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1 OKBQXURKDRNMAB-NRFANRHFSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1cc(O)cc(c1)O)C NPC290133 (S)-2-(3,5-Dihydroxyphenyl)-6-(3,7-Dimethylocta-2,6-Dienyl)-5,7-Dihydroxychroman-4-One (2S)-2-(3,5-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL1094618 46871853 UNPD7983 NPC290133 C25H28O6 424.19 0.8349 3.55 3.226 1 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-19-20(28)12-23-24(25(19)30)21(29)13-22(31-23)16-9-17(26)11-18(27)10-16/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1 CVIHLQPNGRNSIC-CEMXSPGASA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1cc(O)cc(c1)O)/CCC=C(C)C NPC183845 (S)-2-Aminoadipic Acid (2S)-2-azaniumyl-6-hydroxy-6-oxohexanoate CHEMBL88804 59066632;92136 UNPD3812 NPC183845 C6H11NO4 161.07 -1.9278 1.57 -2.991 5 3 100.62 8 0 11 0 InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 OYIFNHCXNCRBQI-BYPYZUCNSA-N OC(=O)CCC[C@@H](C(=O)O)N NPC151140 (S)-2-Methylbutanoate (2S)-2-methylbutanoic acid CHEMBL1162482 448893 UNPD108172 NPC151140 C5H10O2 102.07 -0.1817 1.79 1.035 2 1 37.3 5 0 7 0 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1 WLAMNBDJUVNPJU-BYPYZUCNSA-N C[C@H](C(=O)O)CC NPC150023 (S)-3,7-Dihydroxychroman-4-One (3S)-3,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL1916183 53493060 UNPD203155 NPC150023 C9H8O4 180.04 -1.484 2.01 0.176 2 2 66.76 2 2 13 0 InChI=1S/C9H8O4/c10-5-1-2-6-8(3-5)13-4-7(11)9(6)12/h1-3,7,10-11H,4H2/t7-/m0/s1 GLPDBGACWOZVNL-ZETCQYMHSA-N Oc1ccc2c(c1)OC[C@@H](C2=O)O NPC27106 (S)-3-Ethyl-5,6,7-Trimethoxyphthalide (3S)-3-ethyl-5,6,7-trimethoxy-3H-2-benzofuran-1-one CHEMBL450406 25135574 UNPD131216 NPC27106 C13H16O5 252.1 -0.5336 2.34 1.873 2 0 53.99 8 2 18 0 InChI=1S/C13H16O5/c1-5-8-7-6-9(15-2)11(16-3)12(17-4)10(7)13(14)18-8/h6,8H,5H2,1-4H3/t8-/m0/s1 IFZFGLFEHCJCMD-QMMMGPOBSA-N CC[C@@H]1OC(=O)c2c1cc(OC)c(c2OC)OC NPC96501 (S)-3-Ethyl-7-Hydroxy-5,6-Dimethoxyphthalide (3S)-3-ethyl-7-hydroxy-5,6-dimethoxy-3H-2-benzofuran-1-one CHEMBL408147 25135573 UNPD134831 NPC96501 C12H14O5 238.08 -0.9421 2.23 1.354 2 1 64.99 7 2 17 0 InChI=1S/C12H14O5/c1-4-7-6-5-8(15-2)11(16-3)10(13)9(6)12(14)17-7/h5,7,13H,4H2,1-3H3/t7-/m0/s1 XQERYNXDLZZXIC-ZETCQYMHSA-N CC[C@@H]1OC(=O)c2c1cc(OC)c(c2O)OC NPC85734 (S)-3-Ethyl-7-Hydroxy-6-Methoxyphthalide (3S)-3-ethyl-7-hydroxy-6-methoxy-3H-2-benzofuran-1-one CHEMBL502750 25137302 UNPD23878 NPC85734 C11H12O4 208.07 -0.8903 2.23 1.798 2 1 55.76 5 2 15 0 InChI=1S/C11H12O4/c1-3-7-6-4-5-8(14-2)10(12)9(6)11(13)15-7/h4-5,7,12H,3H2,1-2H3/t7-/m0/s1 CJPMLOYFDLJAKU-ZETCQYMHSA-N CC[C@@H]1OC(=O)c2c1ccc(c2O)OC NPC5238 (S)-3-Hydroxyl-2,9,10-Trimethoxytetrahyrdooxyprotoberberine (13aS)-2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol CHEMBL2334885 11186895 ZINC000029746996 NPC5238 C20H23NO4 341.16 -0.3117 3.11 2.029 1 1 51.16 7 4 25 0 InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 BMCZTYDZHNTKPR-INIZCTEOSA-N COc1c(OC)ccc2c1CN1CCc3c([C@@H]1C2)cc(c(c3)O)OC NPC100099 (S)-4-(7-Methoxychroman-2-Yl)Phenol 4-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenol CHEMBL1080979 185609 ZINC000006018750 10402 NPC100099 C16H16O3 256.11 -0.9422 2.89 3.452 0 1 38.69 4 3 19 0 InChI=1S/C16H16O3/c1-18-14-8-4-12-5-9-15(19-16(12)10-14)11-2-6-13(17)7-3-11/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1 HQIYVJDLRVEGDX-HNNXBMFYSA-N COc1ccc2c(c1)O[C@@H](CC2)c1ccc(cc1)O NPC278386 (S)-4-Hydroxy-3-(2-((1R,4As,5R,6R,8As)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Ethylidene)-Dihydrofuran-2(3H)-One (3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one CHEMBL466345 7067324 ZINC000034169003 NPC278386 C20H30O5 350.21 -0.3281 3.11 2.913 5 3 86.99 8 3 25 0 InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5-/t14-,15-,16+,17-,19+,20+/m1/s1 BOJKULTULYSRAS-QPSYGYIJSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C\1/[C@H](O)COC1=O)C NPC296998 (S)-5,7,7'-Trihydroxy-8-(3-Hydroxy-3-Methylbutyl)-2',2'-Dimethyl-2,6'-Bichroman-4-One (2S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-8-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one CHEMBL218550 44419447 UNPD172385 NPC296998 C25H28O7 440.18 -0.4548 3.44 1.907 2 4 116.45 12 4 32 0 InChI=1S/C25H28O7/c1-24(2,30)7-6-14-16(26)10-18(28)22-19(29)12-21(31-23(14)22)15-9-13-5-8-25(3,4)32-20(13)11-17(15)27/h5,8-11,21,26-28,30H,6-7,12H2,1-4H3/t21-/m0/s1 YRFONVUVHGLFMJ-NRFANRHFSA-N Oc1cc2OC(C)(C)C=Cc2cc1[C@@H]1CC(=O)c2c(O1)c(CCC(O)(C)C)c(cc2O)O NPC186686 (S)-5,7,8'-Trihydroxy-2',2'-Dimethyl-5'-(3-Methylbut-2-Enyl)-2,6'-Bichroman-4-One (2S)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one CHEMBL458936 44589106 UNPD116279 NPC186686 C25H26O6 422.17 0.9708 3.55 3.015 1 3 96.22 10 4 31 0 InChI=1S/C25H26O6/c1-13(2)5-6-15-16-7-8-25(3,4)31-24(16)20(29)11-17(15)21-12-19(28)23-18(27)9-14(26)10-22(23)30-21/h5,7-11,21,26-27,29H,6,12H2,1-4H3/t21-/m0/s1 DOHUWPORVBGXGM-NRFANRHFSA-N CC(=CCc1c(cc(c2c1C=CC(O2)(C)C)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC1089 (S)-5,7-Dihydroxy-6-Prenylflavanone (2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one CHEMBL2165236 6546086 ZINC000004026533 NPC1089 C20H20O4 324.14 0.5233 3.22 3.963 1 2 66.76 7 3 24 0 InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10,17,21,23H,9,11H2,1-2H3/t17-/m0/s1 UOWOIGNEFLTNAW-KRWDZBQOSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccccc1)C NPC217602 (S)-5-Hydroxy-2-(1-Hydroxyethyl)Naphtho[2,3-B]Furan-4,9-Dione 5-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione CHEMBL392591 14159819 UNPD57748 NPC217602 C14H10O5 258.05 -1.6014 2.45 0.702 3 2 87.74 4 3 19 0 InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1 XJGFVZBTNKODFQ-LURJTMIESA-N C[C@@H](c1oc2c(c1)C(=O)c1c(C2=O)cccc1O)O NPC194432 (S)-5-Hydroxy-7-Methoxy-8-Methyl-2-Phenylchroman-4-One (2S)-5-hydroxy-7-methoxy-8-methyl-2-phenyl-2,3-dihydrochromen-4-one CHEMBL3134115 51520434 ZINC000013334943 NPC194432 C17H16O4 284.1 -0.3036 2.89 3.124 1 1 55.76 5 3 21 0 InChI=1S/C17H16O4/c1-10-14(20-2)8-12(18)16-13(19)9-15(21-17(10)16)11-6-4-3-5-7-11/h3-8,15,18H,9H2,1-2H3/t15-/m0/s1 SNHQMOIKQSCRFM-HNNXBMFYSA-N COc1cc(O)c2c(c1C)O[C@@H](CC2=O)c1ccccc1 NPC293641 (S)-6-Gingerol (5S)-5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one CHEMBL471072 44559528 NPC293641 C17H26O4 294.18 -2.2553 2.89 2.887 2 2 66.76 14 1 21 0 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 LPRPIMHDDACJHT-AWEZNQCLSA-N CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)O)OC)O NPC277369 (S)-7,9-Dimethoxy-3-Methyl-3,4-Dihydro-1H-Benzo[G]Isochromene-5,10-Dione (3S)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione CHEMBL609285 45257195 UNPD17107 NPC277369 C16H16O5 288.1 -0.6338 2.67 0.574 3 0 61.83 5 3 21 0 InChI=1S/C16H16O5/c1-8-4-10-12(7-21-8)16(18)14-11(15(10)17)5-9(19-2)6-13(14)20-3/h5-6,8H,4,7H2,1-3H3/t8-/m0/s1 XOHGULAZSZLZHM-QMMMGPOBSA-N COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)CO[C@H](C1)C NPC104275 (S)-Alpha-Terpinyl [Alpha-L-(2-O-Galloyl)Arabinofuranosyl]-(1->6)-Beta-D-Glucopyranoside [(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methoxy]oxolan-3-yl] 3,4,5-trihydroxybenzoate CHEMBL452113 24879475 UNPD51134 NPC104275 C28H40O14 600.24 -2.8725 3 0.36 11 8 225.06 21 4 42 2 InChI=1S/C28H40O14/c1-12-4-6-14(7-5-12)28(2,3)42-26-23(36)22(35)20(33)18(40-26)11-38-27-24(21(34)17(10-29)39-27)41-25(37)13-8-15(30)19(32)16(31)9-13/h4,8-9,14,17-18,20-24,26-27,29-36H,5-7,10-11H2,1-3H3/t14-,17+,18-,20-,21+,22+,23-,24-,26+,27-/m1/s1 ZPXRVNRKZYBYHR-KCVLAQGPSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@@H](OC([C@H]2CCC(=CC2)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC9099 (S)-Brevifolin Carboxylic Acid (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid CHEMBL3236512 90654761 ZINC000004632611 NPC9099 C13H8O8 292.02 -2.2601 2.01 -1.241 5 4 141.36 5 3 21 0 InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19)/t3-/m0/s1 JFJWMFPFMLRLMI-VKHMYHEASA-N OC(=O)[C@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O NPC114364 (S)-Bulbocapnine CHEMBL157912 12441 UNPD30638 2734 NPC114364 C19H19NO4 325.13 -0.4201 3 1.645 1 1 51.16 4 5 24 0 InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1 LODGIKWNLDQZBM-LBPRGKRZSA-N COc1ccc2c(c1O)c1c3OCOc3cc3c1[C@H](C2)N(C)CC3 NPC92747 (S)-Methyl Brevifolin Carboxylate methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate CHEMBL3236513 90654762 ZINC000014860733 NPC92747 C14H10O8 306.04 -2.0091 2.12 -0.92 5 3 130.36 6 3 22 0 InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3/t5-/m0/s1 JNWDNAASYHRXMG-YFKPBYRVSA-N COC(=O)[C@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O NPC147390 (S)-Reticuline (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol CHEMBL235212 439653 UNPD183042 NPC147390 C19H23NO4 329.16 -0.6295 3 2.031 1 2 62.16 9 3 24 0 InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1 BHLYRWXGMIUIHG-HNNXBMFYSA-N COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC NPC231884 (S)-Verapamil (2S)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CHEMBL36148 92305 NPC231884 C27H38N2O4 454.28 0.1993 3.77 4.71 2 0 63.95 20 2 33 1 InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1 SGTNSNPWRIOYBX-MHZLTWQESA-N COc1ccc(cc1OC)CCN(CCC[C@@](c1ccc(c(c1)OC)OC)(C(C)C)C#N)C NPC261661 (S)-Virolongin B 1,3-dimethoxy-5-prop-2-enyl-2-[(2S)-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxybenzene CHEMBL3577103 91734155 UNPD62281 NPC261661 C23H30O6 402.2 0.6789 3.33 4.32 0 0 55.38 17 2 29 1 InChI=1S/C23H30O6/c1-8-9-16-11-20(26-5)23(21(12-16)27-6)29-15(2)10-17-13-18(24-3)22(28-7)19(14-17)25-4/h8,11-15H,1,9-10H2,2-7H3/t15-/m0/s1 ZOPUPXKPXCSWAE-HNNXBMFYSA-N C=CCc1cc(OC)c(c(c1)OC)O[C@H](Cc1cc(OC)c(c(c1)OC)OC)C NPC192521 (S)-Willardiine (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate CHEMBL122005 25200769;440053 UNPD107274 NPC192521 C7H9N3O4 199.06 -2.1393 1.46 -3.855 7 3 116.22 6 1 14 0 InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1 FACUYWPMDKTVFU-BYPYZUCNSA-N OC(=O)[C@H](Cn1ccc(nc1=O)O)N NPC62258 (S,E)-4-(3-Hydroxy-7-Phenylhept-6-Enyl)Benzene-1,2-Diol 4-[(E,3S)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol CHEMBL459648 44560893 ZINC000015112769 NPC62258 C19H22O3 298.16 -1.2215 3.22 6.277 1 3 60.69 10 2 22 1 InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+/t17-/m0/s1 OELWYQGRQUQQPD-AUNFYEFLSA-N O[C@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccccc1 NPC115159 (Z)-1-(2,4-Dihydroxyphenyl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One (Z)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL1395334 6603886 ZINC000003869607 11501 NPC115159 C15H12O4 256.07 -1.2836 2.67 2.764 1 3 77.76 6 2 19 0 InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3- DXDRHHKMWQZJHT-BAQGIRSFSA-N Oc1ccc(cc1)/C=C\C(=O)c1ccc(cc1O)O NPC278175 (Z)-1-[6-[(3-Acetyl-2,4,6-Trihydroxy-5-Methylphenyl)Methyl]-5,7-Dihydroxy-2,2-Dimethylchromen-8-Yl]-3-Phenylprop-2-En-1-One (Z)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one CHEMBL1330502 6603986 18925 NPC278175 C30H28O8 516.18 -0.4521 3.88 5.124 2 5 144.52 15 4 38 1 InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10- DEZFNHCVIZBHBI-KHPPLWFESA-N O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C\c1ccccc1 NPC260582 (Z)-2-(3,4-Dihydroxybenzylidene)-6,7-Dihydroxybenzofuran-3(2H)-One (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6,7-dihydroxy-1-benzofuran-3-one CHEMBL3298066 5281292 UNPD24834 NPC260582 C15H10O6 286.05 -2.2381 2.45 1.795 1 4 107.22 5 3 21 0 InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6- PNIFOHGQPKXLJE-SDQBBNPISA-N O=C1/C(=C/c2ccc(c(c2)O)O)/Oc2c1ccc(c2O)O NPC1075 (Z)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoic Acid (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid CHEMBL1320034 1549111 UNPD52427 2887 NPC1075 C9H8O4 180.04 -0.7993 2.01 1.141 2 3 77.76 5 1 13 0 InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- QAIPRVGONGVQAS-RQOWECAXSA-N OC(=O)/C=C\c1ccc(c(c1)O)O NPC235628 (Z)-3-(4-Hydroxy-3,5-Dimethoxybenzylidene)Indolin-2-One (3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1H-indol-2-one CHEMBL2163553 2437106 ZINC000033418514 NPC235628 C17H15NO4 297.1 -0.3733 2.78 3.205 2 2 71.28 7 3 22 0 InChI=1S/C17H15NO4/c1-21-14-8-10(9-15(22-2)16(14)19)7-12-11-5-3-4-6-13(11)18-17(12)20/h3-9,19H,1-2H3,(H,18,20)/b12-7- YSERLISPSDGHNH-GHXNOFRVSA-N COc1cc(/C=C/2\C(=Nc3c2cccc3)O)cc(c1O)OC NPC471032 (Z)-3-{(2,3-Trans)-2-(4-Hydroxy-3-Methoxyphenyl)-3-Hydroxymethyl-2,3-Dihydrobenzo[B][1,4]Dioxin-6-Yl}-N-(4-Hydroxyphenethyl)Acrylamide (Z)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide CHEMBL2337123 71524306 NPC471032 C27H27NO7 477.18 -1.5076 3.55 3.651 3 4 120.97 13 4 35 0 InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32)/b11-5-/t25-,27-/m1/s1 SUSRJKSSWXDFKP-GCHVKDGMSA-N OC[C@H]1Oc2cc(/C=C\C(=NCCc3ccc(cc3)O)O)ccc2O[C@@H]1c1ccc(c(c1)OC)O NPC160425 (Z)-3-Ethylidene-6,7-Dimethoxyphthalide (3Z)-3-ethylidene-6,7-dimethoxy-2-benzofuran-1-one CHEMBL508455 25135577 UNPD167073 NPC160425 C12H12O4 220.07 0.2658 2.34 2.339 2 0 44.76 5 2 16 0 InChI=1S/C12H12O4/c1-4-8-7-5-6-9(14-2)11(15-3)10(7)12(13)16-8/h4-6H,1-3H3/b8-4- TWRVIBBQOKJIPK-YWEYNIOJSA-N C/C=C/1\OC(=O)c2c1ccc(c2OC)OC NPC258307 (Z)-3-Ethylidene-7-Hydroxy-6-Methoxyphthalide (3Z)-3-ethylidene-7-hydroxy-6-methoxy-2-benzofuran-1-one CHEMBL487289 25135576 UNPD100762 NPC258307 C11H10O4 206.06 -0.1427 2.23 1.82 2 1 55.76 4 2 15 0 InChI=1S/C11H10O4/c1-3-7-6-4-5-8(14-2)10(12)9(6)11(13)15-7/h3-5,12H,1-2H3/b7-3- YCVXJZRPLHJINO-CLTKARDFSA-N C/C=C/1\OC(=O)c2c1ccc(c2O)OC NPC228287 (Z)-4-(3,5-Dimethoxystyryl)Phenol 4-[(Z)-2-(3,5-dimethoxyphenyl)ethenyl]phenol CHEMBL87712 5320791 ZINC000000003225 18149 NPC228287 C16H16O3 256.11 -0.0961 2.89 4.474 0 1 38.69 7 2 19 0 InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3- VLEUZFDZJKSGMX-ARJAWSKDSA-N COc1cc(/C=C\c2ccc(cc2)O)cc(c1)OC NPC168614 (Z)-Ajoene (Z)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene CHEMBL122289 9881148 23054 NPC168614 C9H14OS3 234.02 2.0566 2.01 1.416 1 0 86.88 8 0 13 0 InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5- IXELFRRANAOWSF-ALCCZGGFSA-N C=CCSS/C=C\CS(=O)CC=C NPC78918 (Z)-Coniferyl Alcohol 4-[(Z)-3-hydroxyprop-1-enyl]-2-methoxyphenol CHEMBL2088631 1549094 ZINC000001532693 NPC78918 C10H12O3 180.08 -0.493 2.23 1.135 1 2 49.69 6 1 13 0 InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2- JMFRWRFFLBVWSI-IHWYPQMZSA-N OC/C=C\c1ccc(c(c1)OC)O NPC110234 (Z)-Heptadec-8-Enal (Z)-heptadec-8-enal CHEMBL1812584 6430106 UNPD13080 NPC110234 C17H32O 252.25 -2.0073 3.22 8.037 1 0 17.07 15 0 18 2 InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h9-10,17H,2-8,11-16H2,1H3/b10-9- UZXKSNXOPFPOKK-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCC=O NPC166761 (Z,Z)-5-(Trideca-4,7-Dienyl)-Resorcinol 5-[(4Z,7Z)-trideca-4,7-dienyl]benzene-1,3-diol CHEMBL2147166 643751 UNPD140010 NPC166761 C19H28O2 288.21 -0.4497 3.33 7.178 0 2 40.46 13 1 21 1 InChI=1S/C19H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h6-7,9-10,14-16,20-21H,2-5,8,11-13H2,1H3/b7-6-,10-9- DWGFCVWXMWMPHS-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCc1cc(O)cc(c1)O NPC32749 [(1R)-1-(5,8-Dihydroxy-1,4-Dioxonaphthalen-2-Yl)-4-Methylpent-3-Enyl] 3-Methylbutanoate [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbutanoate CHEMBL395857 479497 UNPD162328 NPC32749 C21H24O6 372.16 0.9953 3.11 2.499 4 2 100.9 13 2 27 0 InChI=1S/C21H24O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,10,12,17,22-23H,8-9H2,1-4H3/t17-/m1/s1 UTOUNDHZJFIVPK-QGZVFWFLSA-N CC(CC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C)C NPC306835 [(1R)-1-(5,8-Dihydroxy-1,4-Dioxonaphthalen-2-Yl)-4-Methylpent-3-Enyl] Butanoate [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] butanoate CHEMBL8806 10089766 UNPD52120 NPC306835 C20H22O6 358.14 0.1857 3 1.991 4 2 100.9 12 2 26 0 InChI=1S/C20H22O6/c1-4-5-17(24)26-16(9-6-11(2)3)12-10-15(23)18-13(21)7-8-14(22)19(18)20(12)25/h6-8,10,16,21-22H,4-5,9H2,1-3H3/t16-/m1/s1 FMXUZLUFNDEQPM-MRXNPFEDSA-N CCCC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C NPC471602 [(1R)-1-(5,8-Dihydroxy-1,4-Dioxonaphthalen-2-Yl)-4-Methylpent-3-Enyl] Pent-4-Enoate [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] pent-4-enoate CHEMBL276448 9999214 NPC471602 C21H22O6 370.14 1.3855 3.11 2.194 4 2 100.9 12 2 27 0 InChI=1S/C21H22O6/c1-4-5-6-18(25)27-17(10-7-12(2)3)13-11-16(24)19-14(22)8-9-15(23)20(19)21(13)26/h4,7-9,11,17,22-23H,1,5-6,10H2,2-3H3/t17-/m1/s1 QXZLBNXXSDDTEZ-QGZVFWFLSA-N C=CCCC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C NPC256463 [(1R)-1-(5,8-Dihydroxy-1,4-Dioxonaphthalen-2-Yl)-4-Methylpent-3-Enyl] Propanoate [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate CHEMBL8951 153984 UNPD73699 NPC256463 C19H20O6 344.13 0.4737 2.89 1.422 4 2 100.9 11 2 25 0 InChI=1S/C19H20O6/c1-4-16(23)25-15(8-5-10(2)3)11-9-14(22)17-12(20)6-7-13(21)18(17)19(11)24/h5-7,9,15,20-21H,4,8H2,1-3H3/t15-/m1/s1 DLBQFLWCDFTEQG-OAHLLOKOSA-N CCC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C NPC155963 [(1R,2R)-2,3-Dihydroxy-1-(7-Methoxy-2-Oxochromen-6-Yl)-3-Methylbutyl] (E)-2-Methylbut-2-Enoate [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (E)-2-methylbut-2-enoate CHEMBL1555302 44144314 ZINC000014589875 1198 NPC155963 C20H24O7 376.15 1.0535 2.89 2.301 5 2 102.29 14 2 27 0 InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6+/t17-,18-/m1/s1 BAHUBXAYVOCLNA-OEQDPHDDSA-N C/C=C(/C(=O)O[C@@H]([C@H](C(O)(C)C)O)c1cc2ccc(=O)oc2cc1OC)\C NPC70555 [(1R,3Ar,5R,5Ar,8Ar,9R,9Ar)-1,5,8A-Trimethyl-2,8-Dioxo-3A,4,5,5A,9,9A-Hexahydro-1H-Azuleno[6,5-B]Furan-9-Yl] Acetate [(1R,3aR,5R,5aR,8aR,9R,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate CHEMBL1439487 16745519 ZINC000013572727 11731 NPC70555 C17H22O5 306.15 0.3432 2.78 1.473 5 0 69.67 6 3 22 0 InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9-,11+,12-,14-,15-,17+/m1/s1 NEIIKBWBBCJSQU-SMQWPSIUSA-N CC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)[C@@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C NPC94632 [(1R,3S,4S)-4,7,7-Trimethyl-3-Bicyclo[2.2.1]Heptanyl] 2-Thiocyanatoacetate [(1R,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate CHEMBL1321590 220601 NPC94632 C13H19NO2S 253.11 1.8361 2.45 3.218 3 0 75.39 7 2 17 0 InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1 IXEVGHXRXDBAOB-GBIKHYSHSA-N N#CSCC(=O)O[C@H]1C[C@@H]2C([C@]1(C)CC2)(C)C NPC60408 [(1R,4As,10Ar)-1,4A-Dimethyl-7-Propan-2-Yl-2,3,4,9,10,10A-Hexahydrophenanthren-1-Yl]Methanamine [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine CHEMBL70488 62034 NPC60408 C20H31N 285.25 0.4029 3.55 8.186 1 1 26.02 7 3 21 1 InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18-,19-,20+/m0/s1 JVVXZOOGOGPDRZ-SLFFLAALSA-N NC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C NPC102843 [(1S,3R)-3-Hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6S)-3-Hydroxy-1,5,5-Trimethyl-7-Oxabicyclo[4.1.0]Heptan-6-Yl]-3,7,12,16-Tetramethyl-17-Oxooctadeca-1,3,5,7,9,11,13,15-Octaenylidene]-3,5,5-Trimethylcyclohexyl] Acetate [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate CHEMBL1575074 5281239 ZINC000008221218 38531 NPC102843 C42H58O6 658.42 6.6306 5.42 9.874 6 2 96.36 25 3 48 2 InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1 SJWWTRQNNRNTPU-ABBNZJFMSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C)\C NPC294643 [(1S,4As,5R,7S,7As)-4A,5-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,5,6,7A-Tetrahydrocyclopenta[C]Pyran-7-Yl] Acetate [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate CHEMBL523290 9978650 ZINC000008952339 409 NPC294643 C17H26O11 406.15 -3.5153 2.12 -1.341 11 6 175.37 13 3 28 2 InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1 CAFTUQNGDROXEZ-XBDCZORHSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)C)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC169485 [(1S,5R)-8-Methyl-8-Azabicyclo[3.2.1]Octan-3-Yl] (2R)-3-Hydroxy-2-Phenylpropanoate [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate CHEMBL1379091 637577 ZINC000012358661 NPC169485 C17H23NO3 289.17 -1.8722 2.89 3.538 4 1 49.77 7 3 21 0 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m0/s1 RKUNBYITZUJHSG-QXULXFAOSA-N OC[C@@H](c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C NPC291709 [(1S,6S,7R,7As)-6-Acetyloxy-1-(3-Methylbutanoyloxy)Spiro[6,7A-Dihydro-1H-Cyclopenta[C]Pyran-7,2'-Oxirane]-4-Yl]Methyl 3-Methylbutanoate [(1S,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate CHEMBL249657 92275 ZINC000005360089 NPC291709 C22H30O8 422.19 0.1812 3 3.056 8 0 100.66 16 3 30 1 InChI=1S/C22H30O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 XLACUABANMZLCJ-KVJIRVJXSA-N CC(CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C NPC280946 [(2R,3R,4R,5R)-2-(4-Amino-2-Oxopyrimidin-1-Yl)-4-Hydroxy-5-(Hydroxymethyl)Oxolan-3-Yl] Dihydrogen Phosphate [(2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate CHEMBL582887 101544 UNPD162970 NPC280946 C9H14N3O8P 323.05 -2.3241 1.13 -2.264 11 6 185.94 9 2 21 2 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 YQUAKORMLHPSLZ-XVFCMESISA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1ccc(=N)nc1O NPC94871 [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-Dihydroxy-6-Methyl-3-[(2S,3R,4R,5S)-3,4,5-Trihydroxyoxan-2-Yl]Oxyoxan-2-Yl]Oxy-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-5-Hydroxy-2-(Hydroxymethyl)Oxan-3-Yl] (E)-3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoate [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL608705 11967131 UNPD97460 12632 NPC94871 C35H46O19 770.26 -5.1255 3.22 -1.406 15 10 293.21 26 5 54 3 InChI=1S/C35H46O19/c1-15-25(42)27(44)32(54-33-28(45)26(43)21(40)14-49-33)35(50-15)53-31-29(46)34(48-10-9-17-3-6-18(37)20(39)11-17)51-23(13-36)30(31)52-24(41)8-5-16-4-7-19(38)22(12-16)47-2/h3-8,11-12,15,21,23,25-40,42-46H,9-10,13-14H2,1-2H3/b8-5+/t15-,21-,23+,25-,26+,27+,28+,29+,30+,31+,32+,33-,34+,35-/m0/s1 ZPJGTPAAEPXBQT-PDAXRRPRSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)O)O)O NPC298257 [(2R,3R,4R,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-5-Hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-3-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL510539 5281771 ZINC000085504689 33209 NPC298257 C35H46O20 786.26 -6.0447 3.11 -1.31 16 12 324.44 27 5 55 3 InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1 FSBUXLDOLNLABB-ISAKITKMSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC141331 [(2R,3R,4S,5R)-3,4,5,6-Tetrakis[(3,4,5-Trihydroxybenzoyl)Oxy]Oxan-2-Yl]Methyl 3,4,5-Trihydroxybenzoate [(2R,3R,4S,5R)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL1224764 162603 NPC141331 C41H32O26 940.12 -7.5719 3.11 0.697 11 15 444.18 31 6 67 3 InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41?/m1/s1 QJYNZEYHSMRWBK-PPPHSYQWSA-N O=C(c1cc(O)c(c(c1)O)O)OC1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC414831 [(2R,3R,4S,5R,6S)-3,4,5-Triacetyloxy-6-[5-Acetyloxy-2-(3,4-Diacetyloxyphenyl)-4-Oxochromen-7-Yl]Oxyoxan-2-Yl]Methyl Acetate [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate CHEMBL450297 16396576 NPC414831 C35H34O18 742.17 -1.438 3.33 3.389 13 0 228.86 25 4 53 2 InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3/t30-,32-,33+,34-,35-/m1/s1 JDAPIOVVXOAJOM-VSSHJLDSSA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(=O)C)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C NPC74259 [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-Hydroxy-6-[(2R,3S,4S,6R)-4-Hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl]Oxy]-2-Methyloxan-3-Yl]Oxy-2-Methyloxan-3-Yl]Oxy-2-Methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-4-Yl] Acetate [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate CHEMBL3391717 10819737 UNPD72548 NPC74259 C49H76O19 968.5 -4.4729 4.76 2.618 19 7 268.05 25 9 68 3 InChI=1S/C49H76O19/c1-22-43(66-38-18-33(53)44(23(2)61-38)67-39-19-34(63-25(4)51)45(24(3)62-39)68-46-42(57)41(56)40(55)35(20-50)65-46)32(52)17-37(60-22)64-28-9-12-47(5)27(16-28)7-8-31-30(47)10-13-48(6)29(11-14-49(31,48)58)26-15-36(54)59-21-26/h15,22-24,27-35,37-46,50,52-53,55-58H,7-14,16-21H2,1-6H3/t22-,23-,24-,27-,28+,29-,30+,31-,32+,33+,34+,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1 YFGQJKBUXPKSAW-YSTAXILLSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC6166 [(2R,3S,4R,5R)-5-(4-Amino-2-Oxopyrimidin-1-Yl)-4-Hydroxy-2-(Hydroxymethyl)Oxolan-3-Yl] Dihydrogen Phosphate [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate CHEMBL258728 66535 UNPD118430 NPC6166 C9H14N3O8P 323.05 -2.3241 1.13 -2.693 11 6 185.94 9 2 21 2 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 UOOOPKANIPLQPU-XVFCMESISA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1ccc(=N)nc1O NPC33298 [(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[3-Hydroxy-5-[(E)-2-(3-Hydroxy-4-Methoxyphenyl)Ethenyl]Phenoxy]Oxan-2-Yl]Methyl 3,4,5-Trihydroxybenzoate [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL113598 10076782 UNPD62047 NPC33298 C28H28O13 572.15 -3.7235 3.11 2.066 6 8 215.83 18 4 41 1 InChI=1S/C28H28O13/c1-38-21-5-4-13(8-18(21)30)2-3-14-6-16(29)11-17(7-14)40-28-26(36)25(35)24(34)22(41-28)12-39-27(37)15-9-19(31)23(33)20(32)10-15/h2-11,22,24-26,28-36H,12H2,1H3/b3-2+/t22-,24-,25+,26-,28-/m1/s1 HEOKFDGOFROELJ-XJVIDBJFSA-N COc1ccc(cc1O)/C=C/c1cc(cc(c1)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC166884 [(2S,3R,4R,5R)-4-(Hydroxymethyl)-2,5-Bis(7-Methoxy-1,3-Benzodioxol-5-Yl)Oxolan-3-Yl]Methyl Acetate [(2S,3R,4R,5R)-4-(hydroxymethyl)-2,5-bis(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate CHEMBL490350 11554672 UNPD94423 NPC166884 C24H26O10 474.15 -2.0944 3 1.41 4 1 111.14 12 5 34 0 InChI=1S/C24H26O10/c1-12(26)29-9-16-15(8-25)21(13-4-17(27-2)23-19(6-13)30-10-32-23)34-22(16)14-5-18(28-3)24-20(7-14)31-11-33-24/h4-7,15-16,21-22,25H,8-11H2,1-3H3/t15-,16-,21-,22+/m0/s1 YPQDTAINIDFHAR-WWLNLUSPSA-N OC[C@H]1[C@H](COC(=O)C)[C@H](O[C@H]1c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2 NPC212890 [(2S,3R,4R,5S)-5-(4-Hydroxy-3,5-Dimethoxyphenyl)-4-(Hydroxymethyl)-2-(7-Methoxy-1,3-Benzodioxol-5-Yl)Oxolan-3-Yl]Methyl Acetate [(2S,3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)-2-(7-methoxy-1,3-benzodioxol-5-yl)oxolan-3-yl]methyl acetate CHEMBL223923 44421675 UNPD100721 NPC212890 C24H28O10 476.17 -2.3038 3 0.964 4 2 122.14 15 4 34 0 InChI=1S/C24H28O10/c1-12(26)31-10-16-15(9-25)22(13-5-17(28-2)21(27)18(6-13)29-3)34-23(16)14-7-19(30-4)24-20(8-14)32-11-33-24/h5-8,15-16,22-23,25,27H,9-11H2,1-4H3/t15-,16-,22+,23+/m0/s1 JUEJBEWUMWMVJE-WVZRZZCNSA-N OC[C@H]1[C@H](COC(=O)C)[C@H](O[C@@H]1c1cc(OC)c(c(c1)OC)O)c1cc(OC)c2c(c1)OCO2 NPC285108 [(2S,3R,4S,5S,6R)-4,5-Dihydroxy-2-[3-Hydroxy-5-[(E)-2-(3-Hydroxy-4-Methoxyphenyl)Ethenyl]Phenoxy]-6-(Hydroxymethyl)Oxan-3-Yl] 3,4,5-Trihydroxybenzoate [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate CHEMBL320571 10325743 UNPD163959 NPC285108 C28H28O13 572.15 -3.7235 3.11 2.066 6 8 215.83 18 4 41 1 InChI=1S/C28H28O13/c1-38-21-5-4-13(8-18(21)31)2-3-14-6-16(30)11-17(7-14)39-28-26(25(36)24(35)22(12-29)40-28)41-27(37)15-9-19(32)23(34)20(33)10-15/h2-11,22,24-26,28-36H,12H2,1H3/b3-2+/t22-,24-,25+,26-,28-/m1/s1 DBHYLGJAFYCFGS-XJVIDBJFSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)/C=C/c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC163362 [(2S,3S,4R,5R,6S)-4,5-Diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-Tetramethylhexadeca-2,6,10,14-Tetraenoxy]Oxan-3-Yl]Oxy-2-Methyloxan-3-Yl] Acetate [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate CHEMBL1775013 52951500 UNPD200918 NPC163362 C38H60O13 724.4 2.9476 4.21 5.588 13 3 176.51 33 2 51 3 InChI=1S/C38H60O13/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-45-37-34(32(44)31(43)30(21-39)50-37)51-38-36(49-29(9)42)35(48-28(8)41)33(26(6)46-38)47-27(7)40/h13,15,17,19,26,30-39,43-44H,10-12,14,16,18,20-21H2,1-9H3/b23-15+,24-17+,25-19+/t26-,30+,31+,32-,33-,34+,35+,36+,37+,38-/m0/s1 PGXNHZIZPQGRHQ-QPBQINIHSA-N OC[C@H]1O[C@@H](OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C NPC242692 [(2S,3S,4R,5R,8R,9S,10R,13R,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-2-Hydroxy-10,13-Dimethyl-3-[[(E)-2-Methylbut-2-Enoyl]Amino]-2,3,4,5,6,7,8,9,11,12,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-4-Yl] Acetate [(2S,3S,4R,5R,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate CHEMBL343054 11113852 UNPD42861 NPC242692 C30H48N2O4 500.36 1.7758 4.1 5.647 6 2 82.36 16 4 36 1 InChI=1S/C30H48N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,13,18,20-21,23-27,34H,10-12,14-16H2,1-8H3,(H,31,35)/b17-9+/t18-,20-,21+,23-,24-,25-,26-,27+,29+,30+/m0/s1 MRIVWKAJWKKYCM-WSURCRKTSA-N C/C=C(/C(=N[C@H]1[C@@H](O)C[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C NPC295204 [(3Ar,4S,6Z,9E,11S,11Ar)-11-Hydroxy-6,10-Dimethyl-3-Methylidene-2,8-Dioxo-4,5,11,11A-Tetrahydro-3Ah-Cyclodeca[B]Furan-4-Yl] (E)-2-Methylbut-2-Enoate [(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate CHEMBL1992486 56642940 14889 NPC295204 C20H24O6 360.16 2.1794 3 1.047 6 1 89.9 8 2 26 0 InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7-,11-6+,12-9+/t15-,16+,17-,18+/m0/s1 VUURQISRHJCAJY-HVQYRQBMSA-N C/C=C(/C(=O)O[C@H]1C/C(=C\C(=O)/C=C(/[C@@H]([C@H]2[C@@H]1C(=C)C(=O)O2)O)\C)/C)\C NPC288240 [(3Ar,4S,6Z,9E,11S,11Ar)-11-Hydroxy-6,10-Dimethyl-3-Methylidene-2,8-Dioxo-4,5,11,11A-Tetrahydro-3Ah-Cyclodeca[B]Furan-4-Yl] 2-Methylprop-2-Enoate [(3aR,4S,6Z,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate CHEMBL2002162 56642958 14888 NPC288240 C19H22O6 346.14 1.9796 2.89 0.523 6 1 89.9 7 2 25 0 InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6-,11-8+/t14-,15+,16-,17+/m0/s1 LXINRHXYVUTAMQ-VZTPXQGASA-N C/C/1=C/C(=O)/C=C(\C)/[C@@H]([C@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O NPC70172 [(3As,8Bs)-4,8B-Dimethyl-2,3A-Dihydro-1H-Furo[2,3-B]Indol-7-Yl] N-Methylcarbamate [(3aS,8bS)-4,8b-dimethyl-2,3a-dihydro-1H-furo[2,3-b]indol-7-yl] N-methylcarbamate CHEMBL205231 442113 ZINC000004097966 17239 NPC70172 C14H18N2O3 262.13 0.8682 2.45 2.634 4 1 54.29 6 3 19 0 InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/t12-,14-/m0/s1 LXTKNVLLWOLCOV-JSGCOSHPSA-N CN=C(Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1N2C)O NPC171656 [(3R)-5-Methoxy-2,2,8-Trimethyl-6-Oxo-3,4-Dihydropyrano[3,2-G]Chromen-3-Yl] (Z)-2-Methylbut-2-Enoate [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate CHEMBL458524 10904780 UNPD196373 NPC171656 C21H24O6 372.16 1.5987 3.11 3.234 3 0 71.06 10 3 27 0 InChI=1S/C21H24O6/c1-7-11(2)20(23)26-17-9-13-15(27-21(17,4)5)10-16-18(19(13)24-6)14(22)8-12(3)25-16/h7-8,10,17H,9H2,1-6H3/b11-7-/t17-/m1/s1 QNOQNIIIQHXDAV-CGICMKJESA-N C/C=C(\C(=O)O[C@@H]1Cc2c(OC1(C)C)cc1c(c2OC)c(=O)cc(o1)C)/C NPC294365 [(3R)-5-Methoxy-2,2,8-Trimethyl-6-Oxo-3,4-Dihydropyrano[3,2-G]Chromen-3-Yl] 2-Methylpropanoate [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 2-methylpropanoate CHEMBL518222 11068391 UNPD166547 NPC294365 C20H24O6 360.16 0.9793 3 2.783 3 0 71.06 10 3 26 0 InChI=1S/C20H24O6/c1-10(2)19(22)25-16-8-12-14(26-20(16,4)5)9-15-17(18(12)23-6)13(21)7-11(3)24-15/h7,9-10,16H,8H2,1-6H3/t16-/m1/s1 YLXXSWJDIFLXSG-MRXNPFEDSA-N COc1c2C[C@@H](OC(=O)C(C)C)C(Oc2cc2c1c(=O)cc(o2)C)(C)C NPC195022 [(3R)-6,4'-Dihydroxy-8-Methoxyhomoisoflavan (3R)-3-[(4-hydroxyphenyl)methyl]-8-methoxy-3,4-dihydro-2H-chromen-6-ol CHEMBL1079193 44479222 ZINC000049015315 NPC195022 C17H18O4 286.12 -0.7786 2.89 2.895 0 2 58.92 6 3 21 0 InChI=1S/C17H18O4/c1-20-16-9-15(19)8-13-7-12(10-21-17(13)16)6-11-2-4-14(18)5-3-11/h2-5,8-9,12,18-19H,6-7,10H2,1H3/t12-/m1/s1 MLHPTAKYAJXRHC-GFCCVEGCSA-N COc1cc(O)cc2c1OC[C@@H](C2)Cc1ccc(cc1)O NPC311339 [(3R,4R)-6-Methoxy-1-Oxo-3-Pentyl-3,4-Dihydroisochromen-4-Yl] Acetate [(3R,4R)-6-methoxy-1-oxo-3-pentyl-3,4-dihydroisochromen-4-yl] acetate CHEMBL529220 24796588 UNPD121656 NPC311339 C17H22O5 306.15 -1.4256 2.78 3.982 4 0 61.83 10 2 22 0 InChI=1S/C17H22O5/c1-4-5-6-7-15-16(21-11(2)18)14-10-12(20-3)8-9-13(14)17(19)22-15/h8-10,15-16H,4-7H2,1-3H3/t15-,16-/m1/s1 XFZDFYYRUDDKBS-HZPDHXFCSA-N CCCCC[C@H]1OC(=O)c2c([C@H]1OC(=O)C)cc(cc2)OC NPC119855 [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-Dihydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-16-Yl] Acetate [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate CHEMBL374839 9802865 UNPD183648 41077 NPC119855 C25H36O6 432.25 -0.4197 3.55 3.395 6 2 93.06 8 5 31 0 InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1 IWCNCUVTGOMGKG-YOVVEKLRSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C)C NPC469970 [(3S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Methyl-Amine (3S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine CHEMBL139685 44358095 NPC469970 C24H44N2 360.35 0.7781 3.88 7.291 2 1 15.27 9 4 26 1 InChI=1S/C24H44N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h16-22,25H,7-15H2,1-6H3/t16-,17?,18-,19-,20+,21-,22-,23-,24+/m0/s1 NLOJUKSOUNWUSW-NUOWXSDFSA-N CN[C@H]1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C NPC130209 [(4R)-4-Prop-1-En-2-Ylcyclohexen-1-Yl]Methanol [(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methanol CHEMBL1593539 11788398 UNPD22750 23695 NPC130209 C10H16O 152.12 1.0517 2.45 1.848 1 1 20.23 4 1 11 0 InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m0/s1 NDTYTMIUWGWIMO-JTQLQIEISA-N OCC1=CC[C@@H](CC1)C(=C)C NPC141953 [(4S)-2,5-Dioxoimidazolidin-4-Yl]Urea [(4S)-2,5-dioxoimidazolidin-4-yl]urea CHEMBL1230080 439714 UNPD164448 NPC141953 C4H6N4O3 158.04 -0.2279 1.13 -0.469 7 5 121.29 5 1 11 0 InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1 POJWUDADGALRAB-SFOWXEAESA-N OC(=N)N[C@H]1N=C(N=C1O)O NPC210642 [(5R,5Ar,8Ar,9R)-8-Oxo-9-(3,4,5-Trimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-5-Yl] Acetate [(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate CHEMBL1409147 164791 UNPD181170 NPC210642 C24H24O9 456.14 -1.1215 3.11 1.999 4 0 98.75 10 5 33 0 InChI=1S/C24H24O9/c1-11(25)33-22-14-8-17-16(31-10-32-17)7-13(14)20(21-15(22)9-30-24(21)26)12-5-18(27-2)23(29-4)19(6-12)28-3/h5-8,15,20-22H,9-10H2,1-4H3/t15-,20+,21-,22-/m0/s1 SASVNKPCTLROPQ-NZYDNVMFSA-N COc1c(OC)cc(cc1OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)OC(=O)C NPC37423 [(6As,9R)-7-Methyl-6,6A,8,9-Tetrahydro-4H-Indolo[4,3-Fg]Quinoline-9-Yl]Methanol [(6aS,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-yl]methanol CHEMBL1331189 6604277 UNPD155780 13250 NPC37423 C16H18N2O 254.14 -0.7639 2.89 1.33 3 2 39.26 3 4 19 0 InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15+/m1/s1 BIXJFIJYBLJTMK-BMIGLBTASA-N OC[C@H]1CN(C)[C@@H]2C(=C1)c1cccc3c1c(C2)c[nH]3 NPC85482 [(8Bs)-4,8B-Dimethyl-3-(Methylcarbamoyl)-2,3A-Dihydro-1H-Pyrrolo[2,3-B]Indol-7-Yl] N-Methylcarbamate [(8bS)-4,8b-dimethyl-3-(methylcarbamoyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate CHEMBL77799 3083935 7378 NPC85482 C16H22N4O3 318.17 0.7138 2.45 3.493 6 2 80.89 9 3 23 0 InChI=1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13?,16-/m0/s1 PYEMNABYODPRPP-VYIIXAMBSA-N CN=C(Oc1ccc2c(c1)[C@]1(C)CCN(C1N2C)C(=NC)O)O NPC472445 [(8E,10E,12E,14R)-14-Hydroxyheptadeca-8,10,12-Trien-4,6-Diynyl] Acetate [(8E,10E,12E,14R)-14-hydroxyheptadeca-8,10,12-trien-4,6-diynyl] acetate CHEMBL342018 15504763 NPC472445 C19H24O3 300.17 1.2536 3.22 4.479 3 1 46.53 12 0 22 0 InChI=1S/C19H24O3/c1-3-15-19(21)16-13-11-9-7-5-4-6-8-10-12-14-17-22-18(2)20/h5,7,9,11,13,16,19,21H,3,12,14-15,17H2,1-2H3/b7-5+,11-9+,16-13+/t19-/m1/s1 OHFODISPAOYBLZ-PDYGGIGGSA-N CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCOC(=O)C)O NPC307412 [(8S,9R)-8-(2-Acetyloxypropan-2-Yl)-2-Oxo-8,9-Dihydrofuro[2,3-H]Chromen-9-Yl] (Z)-2-Methylbut-2-Enoate [(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate CHEMBL1302068 5317013 UNPD114729 6708 NPC307412 C21H22O7 386.14 1.7906 3 3.54 5 0 88.13 11 3 28 0 InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1 FFCDTHIJWHJUQJ-JZWAJAMXSA-N C/C=C(\C(=O)O[C@@H]1c2c(O[C@@H]1C(OC(=O)C)(C)C)ccc1c2oc(=O)cc1)/C NPC74655 [(9R,10R)-10-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl] (E)-2-Methylbut-2-Enoate [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate CHEMBL72191 10023029 ZINC000026297142 NPC74655 C21H22O7 386.14 1.7906 3 3.54 5 0 88.13 10 3 28 0 InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19-/m1/s1 XGPBRZDOJDLKOT-CCGSVPMNSA-N C/C=C(/C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)\C NPC195343 [(9R,10R)-10-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl] (Z)-2-Methylbut-2-Enoate [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate CHEMBL1378488 9821539 ZINC000008829476 NPC195343 C21H22O7 386.14 1.7906 3 3.54 5 0 88.13 10 3 28 0 InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1 XGPBRZDOJDLKOT-YRCPKEQFSA-N C/C=C(\C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C NPC476457 [(9R,10R)-10-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl] 2,3-Dimethyloxirane-2-Carboxylate [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2,3-dimethyloxirane-2-carboxylate CHEMBL69235 442130 NPC476457 C21H22O8 402.13 0.4383 2.89 2.488 6 0 100.66 10 4 29 0 InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3/t10?,17-,18-,21?/m1/s1 JATBXVRRSYYPIL-SKGLXBPESA-N CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C1(C)OC1C)(C)C NPC471625 [(9R,10R)-8,8-Dimethyl-10-(2-Methylpropanoyloxy)-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl] (E)-2-Methylbut-2-Enoate [(9R,10R)-8,8-dimethyl-10-(2-methylpropanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (E)-2-methylbut-2-enoate CHEMBL302978 44310195 NPC471625 C23H26O7 414.17 2.515 3.22 4.086 5 0 88.13 12 3 30 0 InChI=1S/C23H26O7/c1-7-13(4)22(26)29-20-19(28-21(25)12(2)3)17-15(30-23(20,5)6)10-8-14-9-11-16(24)27-18(14)17/h7-12,19-20H,1-6H3/b13-7+/t19-,20-/m1/s1 NMJFVCKFWDELPC-CWTHKBIUSA-N C/C=C(/C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)\C NPC100986 [(9R,10R)-8,8-Dimethyl-10-(3-Methylbut-2-Enoyloxy)-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-9-Yl] (Z)-2-Methylbut-2-Enoate [(9R,10R)-8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate CHEMBL1345092 15945070 UNPD101737 NPC100986 C24H26O7 426.17 3.2302 3.33 4.418 5 0 88.13 12 3 31 0 InChI=1S/C24H26O7/c1-7-14(4)23(27)30-22-21(29-18(26)12-13(2)3)19-16(31-24(22,5)6)10-8-15-9-11-17(25)28-20(15)19/h7-12,21-22H,1-6H3/b14-7-/t21-,22-/m1/s1 WKQRMUACBRBLQV-IULGZIFLSA-N C/C=C(\C(=O)O[C@@H]1[C@H](OC(=O)C=C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C NPC18804 [(9R,10R)-8,8-Dimethyl-9-[(E)-2-Methylbut-2-Enoyl]Oxy-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl] (E)-2-Methylbut-2-Enoate [(9R,10R)-8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate CHEMBL71951 5319252 ZINC000013301703 NPC18804 C24H26O7 426.17 3.1344 3.33 4.537 5 0 88.13 12 3 31 0 InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8+/t20-,21-/m1/s1 PNTWXEIQXBRCPS-JLTIQLCOSA-N C/C=C(/C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)/C(=C/C)/C)(C)C)\C NPC471630 [(9R,10R)-8,8-Dimethyl-9-[(E)-2-Methylbut-2-Enoyl]Oxy-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl] 2-Methylbutanoate [(9R,10R)-8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbutanoate CHEMBL307863 44309848 NPC471630 C24H28O7 428.18 1.8388 3.33 4.655 5 0 88.13 13 3 31 0 InChI=1S/C24H28O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h8-13,20-21H,7H2,1-6H3/b14-8+/t13?,20-,21-/m1/s1 GRWOJBMSRFQRMT-TXOWBGNISA-N CCC(C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)/C(=C/C)/C)(C)C)C NPC287182 [(9R,10R)-8,8-Dimethyl-9-[(Z)-2-Methylbut-2-Enoyl]Oxy-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl] (Z)-2-Methylbut-2-Enoate [(9R,10R)-8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate CHEMBL1610853 10251869 ZINC000008829761 1347 NPC287182 C24H26O7 426.17 3.1344 3.33 4.537 5 0 88.13 12 3 31 0 InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m1/s1 PNTWXEIQXBRCPS-IOWUNYDSSA-N C/C=C(\C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)/C(=C\C)/C)(C)C)/C NPC476455 [(9R,10R)-9-Acetyloxy-8,8-Dimethyl-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl] 2-Methylbutanoate [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylbutanoate CHEMBL68513 10068841 NPC476455 C21H24O7 388.15 0.495 3 3.658 5 0 88.13 11 3 28 0 InChI=1S/C21H24O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19-/m1/s1 CVCGZZMJIGSWHX-CDDDFZJFSA-N CCC(C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)C NPC283546 [(E)-3-(4-Acetyloxyphenyl)Prop-2-Enyl] Acetate [(E)-3-(4-acetyloxyphenyl)prop-2-enyl] acetate CHEMBL444328 11149005 UNPD54077 NPC283546 C13H14O4 234.09 0.317 2.45 3.27 3 0 52.6 8 1 17 0 InChI=1S/C13H14O4/c1-10(14)16-9-3-4-12-5-7-13(8-6-12)17-11(2)15/h3-8H,9H2,1-2H3/b4-3+ JAFORXKRQBIDEE-ONEGZZNKSA-N CC(=O)OC/C=C/c1ccc(cc1)OC(=O)C NPC476399 [1-(3,4-Dimethoxyphenyl)-2-(2,6-Dimethoxy-3-Prop-2-Enylphenoxy)Propyl] Acetate [1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-3-prop-2-enylphenoxy)propyl] acetate CHEMBL595416 46228397 NPC476399 C24H30O7 430.2 0.5367 3.33 4.263 2 0 72.45 18 2 31 1 InChI=1S/C24H30O7/c1-8-9-17-10-13-20(27-5)24(23(17)29-7)30-15(2)22(31-16(3)25)18-11-12-19(26-4)21(14-18)28-6/h8,10-15,22H,1,9H2,2-7H3 UUAVCSCWNKVAGM-UHFFFAOYSA-N C=CCc1ccc(c(c1OC)OC(C(c1ccc(c(c1)OC)OC)OC(=O)C)C)OC NPC211322 [17-(1-Dimethylamino-Ethyl)-10,13-Dimethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-Methyl-Amine (3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine CHEMBL137721 11268352 UNPD22357 NPC211322 C24H42N2 358.33 0.9076 3.88 6.292 2 1 15.27 9 4 26 1 InChI=1S/C24H42N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h9,16-19,21-22,25H,7-8,10-15H2,1-6H3/t16-,17-,18-,19-,21-,22-,23-,24+/m0/s1 ODQOCJVSQCAFKC-GSTPBQSSSA-N CN[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C)C NPC57072 [2-[(2S,3R,4S,5S,6R)-3-Benzoyloxy-4,5-Dihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-5-Hydroxyphenyl]Methyl (1R,2R,6R)-1,2,6-Trihydroxy-5-Oxocyclohex-3-Ene-1-Carboxylate [2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate CHEMBL2316620 71575417 UNPD212759 NPC57072 C27H28O14 576.15 -4.1538 2.89 1.936 12 7 229.74 17 4 41 2 InChI=1S/C27H28O14/c28-11-18-20(32)21(33)22(41-24(35)13-4-2-1-3-5-13)25(40-18)39-17-8-6-15(29)10-14(17)12-38-26(36)27(37)19(31)9-7-16(30)23(27)34/h1-10,18-23,25,28-29,31-34,37H,11-12H2/t18-,19-,20-,21+,22-,23+,25-,27-/m1/s1 DLBOMVFEFWKKHS-MUZBHQQFSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)[C@@]2(O)[C@H](O)C=CC(=O)[C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1ccccc1 NPC170749 [2-[4-Methyl-2-(2-Methylpropanoyloxy)Phenyl]Oxiran-2-Yl]Methyl 2-Methylbutanoate [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylbutanoate CHEMBL1549418 354159 NPC170749 C19H26O5 334.18 0.8364 3 4.119 4 0 65.13 14 2 24 0 InChI=1S/C19H26O5/c1-6-14(5)18(21)22-10-19(11-23-19)15-8-7-13(4)9-16(15)24-17(20)12(2)3/h7-9,12,14H,6,10-11H2,1-5H3 DBEFONQGRSUFQO-UHFFFAOYSA-N CCC(C(=O)OCC1(CO1)c1ccc(cc1OC(=O)C(C)C)C)C NPC245552 [2-Methoxy-4-[(E)-Prop-1-Enyl]Phenyl] Acetate [2-methoxy-4-[(E)-prop-1-enyl]phenyl] acetate CHEMBL1609480 876160 UNPD29719 29341 NPC245552 C12H14O3 206.09 0.7743 2.45 3.545 1 0 35.53 7 1 15 0 InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4-8H,1-3H3/b5-4+ IUSBVFZKQJGVEP-SNAWJCMRSA-N C/C=C/c1ccc(c(c1)OC)OC(=O)C NPC231251 [4-(1-Acetyloxyprop-2-Enyl)Phenyl] Acetate [4-(1-acetyloxyprop-2-enyl)phenyl] acetate CHEMBL359887 400072 140 NPC231251 C13H14O4 234.09 0.4947 2.45 3.011 3 0 52.6 8 1 17 0 InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3 JAMQIUWGGBSIKZ-UHFFFAOYSA-N C=CC(c1ccc(cc1)OC(=O)C)OC(=O)C NPC25067 [4-[(1R)-1-Acetyloxyprop-2-Enyl]Phenyl] Acetate [4-[(1R)-1-acetyloxyprop-2-enyl]phenyl] acetate CHEMBL414656 44219741 UNPD187072 NPC25067 C13H14O4 234.09 0.4947 2.45 3.011 3 0 52.6 8 1 17 0 InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m1/s1 JAMQIUWGGBSIKZ-CYBMUJFWSA-N C=C[C@H](c1ccc(cc1)OC(=O)C)OC(=O)C NPC267064 [4-[(1S)-1-Acetyloxyprop-2-Enyl]-2-Methoxyphenyl] Acetate [4-[(1S)-1-acetyloxyprop-2-enyl]-2-methoxyphenyl] acetate CHEMBL111484 442775 ZINC000000899804 36259 NPC267064 C14H16O5 264.1 0.4429 2.45 2.567 3 0 61.83 10 1 19 0 InChI=1S/C14H16O5/c1-5-12(18-9(2)15)11-6-7-13(19-10(3)16)14(8-11)17-4/h5-8,12H,1H2,2-4H3/t12-/m0/s1 NKRBAUXTIWONOV-LBPRGKRZSA-N C=C[C@@H](c1ccc(c(c1)OC)OC(=O)C)OC(=O)C NPC88803 [5,7-Dihydroxy-2-(3,4,5-Trihydroxyphenyl)-3,4-Dihydro-2H-Chromen-3-Yl] 3,4,5-Trihydroxybenzoate [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL311663 1287 NPC88803 C22H18O11 458.08 -3.966 2.67 0.694 2 8 197.37 12 4 33 1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 WMBWREPUVVBILR-UHFFFAOYSA-N Oc1cc(O)c2c(c1)OC(C(C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O NPC89105 [6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-5-Hydroxy-2-(Hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxyoxan-3-Yl] (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate [6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL1364101 24978601 NPC89105 C29H36O15 624.21 -4.2978 3 -0.202 11 9 245.29 21 4 44 3 InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20?,22-,23+,24+,25?,26?,27?,28?,29-/m0/s1 FBSKJMQYURKNSU-LPTZEFPASA-N OCC1OC(OCCc2ccc(c(c2)O)O)C(C(C1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC84894 [8,8-Dimethyl-9-[(Z)-2-Methylbut-2-Enoyl]Oxy-2-Oxo-9,10-Dihydropyrano[2,3-F]Chromen-10-Yl] (Z)-2-Methylbut-2-Enoate [8,8-dimethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate CHEMBL1468714 6450453 1346 NPC84894 C24H26O7 426.17 3.1344 3.33 4.537 5 0 88.13 12 3 31 0 InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8- PNTWXEIQXBRCPS-PVRNWPCDSA-N C/C=C(\C(=O)OC1c2c(ccc3c2oc(=O)cc3)OC(C1OC(=O)/C(=C\C)/C)(C)C)/C NPC141353 \N 2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one CHEMBL444810 87371 ZINC000000054469 NPC141353 C11H10N2O 186.08 -0.459 2.34 2.549 3 2 48.38 1 3 14 0 InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14) FZHZQHNKCPJTNQ-UHFFFAOYSA-N OC1=NCCc2c1[nH]c1c2cccc1 NPC77378 \N 3,4,5,6-tetrahydroxyxanthen-9-one CHEMBL477921 10015450 UNPD15448 NPC77378 C13H8O6 260.03 -2.2591 2.23 0.509 1 4 107.22 4 3 19 0 InChI=1S/C13H8O6/c14-7-3-1-5-9(16)6-2-4-8(15)11(18)13(6)19-12(5)10(7)17/h1-4,14-15,17-18H MUWSBAZQOGXKJK-UHFFFAOYSA-N Oc1ccc2c(c1O)oc1c(c2=O)ccc(c1O)O NPC62725 {Oleanolic Acid 3-O-Beta-D-Glucopyranosyl(1->2)-[Beta-D-Galactopyranosyl(1->3)]-Beta-D-Glucuronopyranoside-6-O-N-Butyl Ester} (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-6-butoxycarbonyl-5-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL510256 16099399 UNPD40791 NPC62725 C52H84O19 1012.56 -3.3731 5.09 6.698 19 10 301.05 32 8 71 4 InChI=1S/C52H84O19/c1-9-10-21-65-42(62)40-38(61)39(69-43-36(59)34(57)32(55)27(23-53)66-43)41(71-44-37(60)35(58)33(56)28(24-54)67-44)45(70-40)68-31-14-15-49(6)29(48(31,4)5)13-16-51(8)30(49)12-11-25-26-22-47(2,3)17-19-52(26,46(63)64)20-18-50(25,51)7/h11,26-41,43-45,53-61H,9-10,12-24H2,1-8H3,(H,63,64)/t26-,27+,28+,29-,30+,31-,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,43-,44-,45+,49-,50+,51+,52-/m0/s1 ZVBYEOQPQROTOB-NPGFZERMSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC229893 1-(1H-Indole-3-Carbonyl)-9H-Pyrido[3,4-B]Indole-3-Carboxylic Acid 1-(1H-indole-3-carbonyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid CHEMBL1910719 56649543 UNPD18361 NPC229893 C21H13N3O3 355.1 -1.3444 3.11 4.611 6 3 98.84 4 5 27 0 InChI=1S/C21H13N3O3/c25-20(14-10-22-15-7-3-1-6-12(14)15)19-18-13(9-17(24-19)21(26)27)11-5-2-4-8-16(11)23-18/h1-10,22-23H,(H,26,27) XAJFCGSSMHQTIO-UHFFFAOYSA-N OC(=O)c1nc(C(=O)c2c[nH]c3c2cccc3)c2c(c1)c1ccccc1[nH]2 NPC84266 1-(1-Hydroxy-6,8-Dimethoxy-3-Methylnaphthalen-2-Yl)Ethanone 1-(1-hydroxy-6,8-dimethoxy-3-methylnaphthalen-2-yl)ethanone CHEMBL3355661 12478854 UNPD69698 NPC84266 C15H16O4 260.1 -0.1758 2.67 2.442 1 1 55.76 8 2 19 0 InChI=1S/C15H16O4/c1-8-5-10-6-11(18-3)7-12(19-4)14(10)15(17)13(8)9(2)16/h5-7,17H,1-4H3 FHHUIFBQMMGHQW-UHFFFAOYSA-N COc1cc(OC)cc2c1c(O)c(c(c2)C)C(=O)C NPC211992 1-(2,3-Dimethoxyphenyl)Propan-2-Amine 1-(2,3-dimethoxyphenyl)propan-2-amine CHEMBL280855 91255 NPC211992 C11H17NO2 195.13 -0.7902 2.34 1.639 1 1 44.48 8 1 14 0 InChI=1S/C11H17NO2/c1-8(12)7-9-5-4-6-10(13-2)11(9)14-3/h4-6,8H,7,12H2,1-3H3 DHLWJXGSZDJWKK-UHFFFAOYSA-N COc1c(cccc1OC)CC(N)C NPC276111 1-(2,6-Dihydroxyphenyl)Butan-1-One 1-(2,6-dihydroxyphenyl)butan-1-one CHEMBL3274339 4090226 UNPD25546 NPC276111 C10H12O3 180.08 -1.3863 2.23 2.052 1 2 57.53 6 1 13 0 InChI=1S/C10H12O3/c1-2-4-7(11)10-8(12)5-3-6-9(10)13/h3,5-6,12-13H,2,4H2,1H3 GMFURTWBEPILKH-UHFFFAOYSA-N CCCC(=O)c1c(O)cccc1O NPC121259 1-(2,6-Dihydroxyphenyl)Dodecan-1-One 1-(2,6-dihydroxyphenyl)dodecan-1-one CHEMBL1528835 365016 UNPD55306 NPC121259 C18H28O3 292.2 -3.6903 3.11 6.604 1 2 57.53 14 1 21 2 InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-12-15(19)18-16(20)13-11-14-17(18)21/h11,13-14,20-21H,2-10,12H2,1H3 WPFIJMIBEGNIHW-UHFFFAOYSA-N CCCCCCCCCCCC(=O)c1c(O)cccc1O NPC118288 1-(2,6-Dihydroxyphenyl)Ethanone 1-(2,6-dihydroxyphenyl)ethanone CHEMBL454739 69687 UNPD178520 NPC118288 C8H8O3 152.05 -1.1745 2.01 1.23 1 2 57.53 4 1 11 0 InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3 YPTJKHVBDCRKNF-UHFFFAOYSA-N CC(=O)c1c(O)cccc1O NPC476333 1-(2-Hydroxy-4,6-Dimethoxyphenyl)-3-O-Tolylprop-2-En-1-One (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2-methylphenyl)prop-2-en-1-one CHEMBL570248 44550262 NPC476333 C18H18O4 298.12 0.1754 3 5.18 1 1 55.76 9 2 22 1 InChI=1S/C18H18O4/c1-12-6-4-5-7-13(12)8-9-15(19)18-16(20)10-14(21-2)11-17(18)22-3/h4-11,20H,1-3H3/b9-8+ WZTNDIFKUHRYGX-CMDGGOBGSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1C NPC205468 1-(2-Hydroxy-4-Methoxyphenyl)-3-(4-Hydroxyphenyl)Prop-2-En-1-One (E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL2333805 6537040 UNPD90401 NPC205468 C16H14O4 270.09 -0.8751 2.78 3.283 1 2 66.76 7 2 20 0 InChI=1S/C16H14O4/c1-20-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(17)6-3-11/h2-10,17,19H,1H3/b9-4+ MOESXQFGHNEYAH-RUDMXATFSA-N COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(cc1)O NPC106025 1-(2-Methylpropanoyl)-Phloroglucinol-Glucopyranoside 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-methylpropan-1-one CHEMBL456751 11566620 UNPD65335 NPC106025 C16H22O9 358.13 -2.6573 2.23 -0.724 6 6 156.91 13 2 25 1 InChI=1S/C16H22O9/c1-6(2)12(20)11-8(19)3-7(18)4-9(11)24-16-15(23)14(22)13(21)10(5-17)25-16/h3-4,6,10,13-19,21-23H,5H2,1-2H3/t10-,13-,14+,15-,16-/m1/s1 PSBKCHXAPMSDFN-LMXXTMHSSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC291847 1-(3,4,5-Trimethoxyphenyl)Propan-2-Amine 1-(3,4,5-trimethoxyphenyl)propan-2-amine CHEMBL30336 31016 NPC291847 C12H19NO3 225.14 -0.842 2.34 1.195 1 1 53.71 10 1 16 0 InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3 WGTASENVNYJZBK-UHFFFAOYSA-N COc1cc(CC(N)C)cc(c1OC)OC NPC471031 1-(3,4-Dihydroxyphenyl)-7-Hydroxy-N2,N3-Bis(4-Hydroxyphenethyl)-6,8-Dimethoxy-1,2-Dihydronaphthalene-2,3-Dicarboxamide 1-(3,4-dihydroxyphenyl)-7-hydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide CHEMBL2337115 71719510 NPC471031 C36H36N2O9 640.24 -2.6853 4.21 3.787 4 7 181.3 20 5 47 2 InChI=1S/C36H36N2O9/c1-46-29-19-23-17-26(35(44)37-15-13-20-3-8-24(39)9-4-20)32(36(45)38-16-14-21-5-10-25(40)11-6-21)30(31(23)34(47-2)33(29)43)22-7-12-27(41)28(42)18-22/h3-12,17-19,30,32,39-43H,13-16H2,1-2H3,(H,37,44)(H,38,45) UBINQRYXHNHCBT-UHFFFAOYSA-N COc1cc2C=C(C(=O)NCCc3ccc(cc3)O)C(C(c2c(c1O)OC)c1ccc(c(c1)O)O)C(=NCCc1ccc(cc1)O)O NPC260842 1-(3,4-Dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[1-(3,4-Dimethoxyphenyl)-1-Hydroxypropan-2-Yl]Oxy-3-Methoxyphenyl]-3,4-Dimethyloxolan-2-Yl]-2-Methoxyphenoxy]Propan-1-Ol 1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol CHEMBL316331 44336126 13467 NPC260842 C42H52O11 732.35 -1.6267 4.87 6.318 3 2 123.53 28 5 53 2 InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25?,26?,39?,40?,41+,42+/m1/s1 ZGXXNVOBEIRACL-JAWLWFRMSA-N COc1cc(ccc1OC(C(c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)OC(C(c1ccc(c(c1)OC)OC)O)C NPC225245 1-(3,4-Dimethoxyphenyl)Propan-1-One 1-(3,4-dimethoxyphenyl)propan-1-one CHEMBL479685 15781 UNPD63987 NPC225245 C11H14O3 194.09 -0.2813 2.34 1.663 1 0 35.53 7 1 14 0 InChI=1S/C11H14O3/c1-4-9(12)8-5-6-10(13-2)11(7-8)14-3/h5-7H,4H2,1-3H3 SBMSBQOMJGZBRY-UHFFFAOYSA-N CCC(=O)c1ccc(c(c1)OC)OC NPC471676 1-(3,5-Dihydroxy-2,2-Dimethylchroman-6-Yl)-3-(4-Methoxyphenyl)Propan-1-One 1-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-methoxyphenyl)propan-1-one CHEMBL3103545 76328261 NPC471676 C21H24O5 356.16 -0.687 3.22 3.592 2 2 75.99 10 3 26 0 InChI=1S/C21H24O5/c1-21(2)19(23)12-16-18(26-21)11-9-15(20(16)24)17(22)10-6-13-4-7-14(25-3)8-5-13/h4-5,7-9,11,19,23-24H,6,10,12H2,1-3H3 SXUATLUQEIRYSG-UHFFFAOYSA-N COc1ccc(cc1)CCC(=O)c1ccc2c(c1O)CC(C(O2)(C)C)O NPC166591 1-(3,5-Dimethoxyphenyl)Ethanone 1-(3,5-dimethoxyphenyl)ethanone CHEMBL1549987 95997 ZINC000000155371 NPC166591 C10H12O3 180.08 -0.3575 2.23 1.41 1 0 35.53 6 1 13 0 InChI=1S/C10H12O3/c1-7(11)8-4-9(12-2)6-10(5-8)13-3/h4-6H,1-3H3 YJKHOUIVWKQRSL-UHFFFAOYSA-N COc1cc(OC)cc(c1)C(=O)C NPC21890 1-(3-Methoxyphenyl)Propan-2-Amine 1-(3-methoxyphenyl)propan-2-amine CHEMBL16247 152234 NPC21890 C10H15NO 165.12 -0.7384 2.34 2.294 1 1 35.25 6 1 12 0 InChI=1S/C10H15NO/c1-8(11)6-9-4-3-5-10(7-9)12-2/h3-5,7-8H,6,11H2,1-2H3 VEJWNIYARKAHFI-UHFFFAOYSA-N COc1cccc(c1)CC(N)C NPC26524 1-(4-Ethoxyphenyl)Propan-2-Amine 1-(4-ethoxyphenyl)propan-2-amine CHEMBL161985 125379 NPC26524 C11H17NO 179.13 -0.488 2.45 2.506 1 1 35.25 7 1 13 0 InChI=1S/C11H17NO/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3 CCAMEVFYMFXHEN-UHFFFAOYSA-N CCOc1ccc(cc1)CC(N)C NPC319625 1-(4-Hydroxy-3-Methoxyphenyl)-2-(4-(3-Hydroxyprop-1-Enyl)-2-Methoxyphenoxy)Propane-1,3-Diol 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol CHEMBL591231 6443755 NPC319625 C20H24O7 376.15 -1.7087 2.89 1.178 3 4 108.61 15 2 27 0 InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+ FYEZJIXULOZDRT-ONEGZZNKSA-N OC/C=C/c1ccc(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O)CO NPC14007 1-(4-Hydroxy-3Methoxyphenyl)-5-(4-Hydroxyphenyl)-Penta-(1E,4E)-1,4-Dien-3One (1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)penta-1,4-dien-3-one CHEMBL2398585 10469828 ZINC000038923326 NPC14007 C18H16O4 296.1 -0.514 3 3.419 1 2 66.76 8 2 22 0 InChI=1S/C18H16O4/c1-22-18-12-14(6-11-17(18)21)5-10-16(20)9-4-13-2-7-15(19)8-3-13/h2-12,19,21H,1H3/b9-4+,10-5+ QVRYUUYYIWAQHV-LUZURFALSA-N COc1cc(/C=C/C(=O)/C=C/c2ccc(cc2)O)ccc1O NPC123228 1-(4-Hydroxy-3-Methoxyphenyl)-7-(4-Hydroxyphenyl)Hept-4-En-3-One (E)-1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one CHEMBL1270357 5317593 ZINC000013341090 8390 NPC123228 C20H22O4 326.15 -0.4599 3.22 3.976 1 2 66.76 11 2 24 0 InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+ JYHZFCAVESZNKO-HWKANZROSA-N COc1cc(CCC(=O)/C=C/CCc2ccc(cc2)O)ccc1O NPC257589 1-(4-Hydroxy-3-Methoxyphenyl)-7-(4-Hydroxyphenyl)Heptan-3-One 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one CHEMBL1270259 45276920 ZINC000064539139 NPC257589 C20H24O4 328.17 -1.6178 3.22 4.09 1 2 66.76 12 2 24 0 InChI=1S/C20H24O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h6-7,9-11,13-14,22-23H,2-5,8,12H2,1H3 QUMBVGAYXWDALH-UHFFFAOYSA-N COc1cc(CCC(=O)CCCCc2ccc(cc2)O)ccc1O NPC16651 1-(4-Hydroxy-3-Methoxyphenyl)Propan-1-One 1-(4-hydroxy-3-methoxyphenyl)propan-1-one CHEMBL452723 15782 UNPD184704 NPC16651 C10H12O3 180.08 -0.6898 2.23 1.144 1 1 46.53 6 1 13 0 InChI=1S/C10H12O3/c1-3-8(11)7-4-5-9(12)10(6-7)13-2/h4-6,12H,3H2,1-2H3 FBGXENQFSMMBNY-UHFFFAOYSA-N CCC(=O)c1ccc(c(c1)OC)O NPC211468 1-(4-Hydroxy-Benzyl)-1,2,3,4-Tetrahydro-Isoquinoline-6,7-Diol 1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol CHEMBL19344 114840 24322 NPC211468 C16H17NO3 271.12 -1.5221 2.78 2.146 1 4 72.72 5 3 20 0 InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2 WZRCQWQRFZITDX-UHFFFAOYSA-N Oc1ccc(cc1)CC1NCCc2c1cc(O)c(c2)O NPC183709 1-(4-Hydroxy-Benzyl)-4,8-Dimethoxy-Phenanthrene-2,7-Diol 1-[(4-hydroxyphenyl)methyl]-4,8-dimethoxyphenanthrene-2,7-diol CHEMBL181441 44392553 ZINC000028361177 NPC183709 C23H20O5 376.13 -1.0283 3.44 3.827 0 3 79.15 9 4 28 0 InChI=1S/C23H20O5/c1-27-21-12-20(26)18(11-13-3-5-14(24)6-4-13)16-7-8-17-15(22(16)21)9-10-19(25)23(17)28-2/h3-10,12,24-26H,11H2,1-2H3 FTRCSQQUXKTUOD-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(c(c1cc2)OC)O)Cc1ccc(cc1)O NPC8931 1-(4-Hydroxyphenyl)-7-Phenyl-6-Hepten-3-One (E)-1-(4-hydroxyphenyl)-7-phenylhept-6-en-3-one CHEMBL461084 44560848 ZINC000040865441 NPC8931 C19H20O2 280.15 0.1313 3.33 6.613 1 1 37.3 8 2 21 1 InChI=1S/C19H20O2/c20-18(13-10-17-11-14-19(21)15-12-17)9-5-4-8-16-6-2-1-3-7-16/h1-4,6-8,11-12,14-15,21H,5,9-10,13H2/b8-4+ HLXPZGZUVCDNGK-XBXARRHUSA-N O=C(CCc1ccc(cc1)O)CC/C=C/c1ccccc1 NPC95172 1-(4-Hydroxyphenyl)Nonan-1-One 1-(4-hydroxyphenyl)nonan-1-one CHEMBL213237 167093 UNPD78841 NPC95172 C15H22O2 234.16 -2.366 2.89 5.002 1 1 37.3 10 1 17 1 InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(16)12-10-13/h9-12,16H,2-8H2,1H3 JZBXYOOARNRUME-UHFFFAOYSA-N CCCCCCCCC(=O)c1ccc(cc1)O NPC38209 1-(4-Methoxyphenyl)Acetone 1-(4-methoxyphenyl)propan-2-one CHEMBL473366 31231 ZINC000001848437 NPC38209 C10H12O2 164.08 -0.2709 2.34 1.846 1 0 26.3 5 1 12 0 InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 WFWKNGZODAOLEO-UHFFFAOYSA-N COc1ccc(cc1)CC(=O)C NPC474504 1-(5,7-Dihydroxy-2-Methyl-2-(4-Methylpent-3-Enyl)Chroman-6-Yl)-2-Methylpropan-1-One 1-[5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-yl]-2-methylpropan-1-one CHEMBL470257 21580163 NPC474504 C20H28O4 332.2 1.9358 3.22 4.12 1 2 66.76 12 2 24 0 InChI=1S/C20H28O4/c1-12(2)7-6-9-20(5)10-8-14-16(24-20)11-15(21)17(19(14)23)18(22)13(3)4/h7,11,13,21,23H,6,8-10H2,1-5H3 AVDVVLYQVNLDRV-UHFFFAOYSA-N CC(=CCCC1(C)CCc2c(O1)cc(c(c2O)C(=O)C(C)C)O)C NPC474487 1-(5,7-Dihydroxy-2-Methyl-2-(4-Methylpent-3-Enyl)Chroman-8-Yl)-2-Methylpropan-1-One 1-[5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]-2-methylpropan-1-one CHEMBL469854 10359425 NPC474487 C20H28O4 332.2 1.9358 3.22 3.691 1 2 66.76 12 2 24 0 InChI=1S/C20H28O4/c1-12(2)7-6-9-20(5)10-8-14-15(21)11-16(22)17(19(14)24-20)18(23)13(3)4/h7,11,13,21-22H,6,8-10H2,1-5H3 YVSXEXZLBOZKPE-UHFFFAOYSA-N CC(=CCCC1(C)CCc2c(O1)c(c(cc2O)O)C(=O)C(C)C)C NPC205006 1-(5-Hydroxy-2,2-Dimethylchromen-6-Yl)-3-(4-Hydroxyphenyl)Propan-1-One 1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)propan-1-one CHEMBL185018 9973521 UNPD156353 NPC205006 C20H20O4 324.14 -0.1794 3.22 3.912 1 2 66.76 8 3 24 0 InChI=1S/C20H20O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-4,6-8,10-12,21,23H,5,9H2,1-2H3 BHFVJSQVKWDKGD-UHFFFAOYSA-N Oc1ccc(cc1)CCC(=O)c1ccc2c(c1O)C=CC(O2)(C)C NPC175376 1-(5-Thiophen-2-Ylthiophen-2-Yl)Ethanone 1-(5-thiophen-2-ylthiophen-2-yl)ethanone CHEMBL1345360 606422 UNPD69695 NPC175376 C10H8OS2 208 0.9273 2.23 2.908 1 0 73.55 3 2 13 0 InChI=1S/C10H8OS2/c1-7(11)8-4-5-10(13-8)9-3-2-6-12-9/h2-6H,1H3 GKGAOTYPISAEEK-UHFFFAOYSA-N CC(=O)c1ccc(s1)c1cccs1 NPC471110 1-(Omega-Feruloyldocosanoyl)Glycerol 2,3-dihydroxypropyl (E)-25-(4-hydroxy-3-methoxyphenyl)-23-oxopentacos-24-enoate CHEMBL2375495 73347275 NPC471110 C35H58O7 590.42 -6.8561 4.54 10.192 5 3 113.29 33 1 42 2 InChI=1S/C35H58O7/c1-41-34-27-30(24-26-33(34)39)23-25-31(37)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-35(40)42-29-32(38)28-36/h23-27,32,36,38-39H,2-22,28-29H2,1H3/b25-23+ ZVGREMLOMIBGBX-WJTDDFOZSA-N OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)/C=C/c1ccc(c(c1)OC)O)O NPC13504 1,10-Dimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline-2,9-Diol 1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol CHEMBL1321247 248507 NPC13504 C19H21NO4 327.15 -0.6295 3 1.199 1 2 62.16 7 4 24 0 InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 LZJRNLRASBVRRX-UHFFFAOYSA-N COc1cc2c(cc1O)CC1c3c2c(OC)c(O)cc3CCN1C NPC184593 1,1-Diethoxyethane 1,1-diethoxyethane CHEMBL1338583 7765 UNPD137635 40275 NPC184593 C6H14O2 118.1 0.8705 1.9 1.273 2 0 18.46 7 0 8 0 InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3 DHKHKXVYLBGOIT-UHFFFAOYSA-N CCOC(OCC)C NPC133792 1,2,3,4,4A,5,6,7,8,8A-Decahydronaphthalene 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene CHEMBL1491920 7044 36667 NPC133792 C10H18 138.14 -0.7418 2.56 5.228 0 0 0 0 2 10 1 InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2 NNBZCPXTIHJBJL-UHFFFAOYSA-N C1CCC2C(C1)CCCC2 NPC114791 1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose [(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL206710 9876301 UNPD196935 NPC114791 C41H32O26 940.12 -7.5719 3.11 0.697 11 15 444.18 31 6 67 3 InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41-/m1/s1 QJYNZEYHSMRWBK-HXSHIISNSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC15573 1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid CHEMBL149177 98285;3288669 NPC15573 C12H12N2O2 216.09 -1.1637 2.34 1.46 4 3 65.12 2 3 16 0 InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16) FSNCEEGOMTYXKY-UHFFFAOYSA-N OC(=O)C1NCc2c(C1)c1ccccc1[nH]2 NPC258046 1,2,3,4-Tetrahydroisoquinoline 1,2,3,4-tetrahydroisoquinoline CHEMBL14346 7046 UNPD222295 NPC258046 C9H11N 133.09 -0.1416 2.34 2.569 1 1 12.03 0 2 10 0 InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2 UWYZHKAOTLEWKK-UHFFFAOYSA-N N1CCc2c(C1)cccc2 NPC164802 1,2,3,9-Tetrahydropyrrolo[2,1-B]Quinazoline 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline CHEMBL355821 442894 ZINC000000265524 5200 NPC164802 C11H12N2 172.1 -0.7066 2.45 3.032 2 0 15.6 0 3 13 0 InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2 WUFQLZTXIWKION-UHFFFAOYSA-N C1CC2=Nc3c(CN2C1)cccc3 NPC203063 1,2,3-Trihydroxy-Anthraquinone 1,2,3-trihydroxyanthracene-9,10-dione CHEMBL192032 11768 ZINC000004098647 NPC203063 C14H8O5 256.04 -1.9085 2.45 1.621 2 3 94.83 3 3 19 0 InChI=1S/C14H8O5/c15-9-5-8-10(14(19)13(9)18)12(17)7-4-2-1-3-6(7)11(8)16/h1-5,15,18-19H AHKDJQYHVWSRLT-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O NPC165386 1,2,3-Trimethoxy-5-Methylbenzene 1,2,3-trimethoxy-5-methylbenzene CHEMBL156710 80922 ZINC000000391984 40658 NPC165386 C10H14O3 182.09 0.4866 2.23 1.787 0 0 27.69 7 1 13 0 InChI=1S/C10H14O3/c1-7-5-8(11-2)10(13-4)9(6-7)12-3/h5-6H,1-4H3 KCIZTNZGSBSSRM-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)C NPC276930 1,2,6,8-Tetrahydroxyxanthen-9-One 1,2,6,8-tetrahydroxyxanthen-9-one CHEMBL187043 5281658 ZINC000006093875 15790 NPC276930 C13H8O6 260.03 -2.2591 2.23 0.08 1 4 107.22 4 3 19 0 InChI=1S/C13H8O6/c14-5-3-7(16)10-9(4-5)19-8-2-1-6(15)12(17)11(8)13(10)18/h1-4,14-17H RVOUOPDWADMVBA-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)O NPC44260 1,2,6-Tri-O-Galloyl-Beta-D-Glucose [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL447974 440308 ZINC000004096393 40760 NPC44260 C27H24O18 636.1 -5.5485 2.45 -0.518 9 11 310.66 21 4 45 1 InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 LLENXGNWVNSBQG-VFTFQOQOSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC325871 1,2,9,10-Tetramethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline 1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline CHEMBL36536 10145 NPC325871 C21H25NO4 355.18 0.1875 3.22 2.237 1 0 40.16 9 4 26 0 InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3 RUZIUYOSRDWYQF-UHFFFAOYSA-N COc1cc2c(cc1OC)CC1c3c2c(OC)c(OC)cc3CCN1C NPC264400 1,2-Benzoxazol-3-One 1,2-benzoxazol-3-one CHEMBL444173 210830 NPC264400 C7H5NO2 135.03 -0.6144 1.9 1.738 0 1 46.26 1 2 10 0 InChI=1S/C7H5NO2/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) QLDQYRDCPNBPII-UHFFFAOYSA-N Oc1noc2c1cccc2 NPC255168 1,2-Dehydro-2,3-Secofriedelan-3-Oic Acid (2R)-2-[(1S,2S,4aS,4bR,6aR,10aR,10bS,12aR)-1-ethenyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-2-yl]propanoic acid CHEMBL1641905 50900145 UNPD190229 NPC255168 C30H50O2 442.38 3.788 4.54 13.203 2 1 37.3 12 4 32 1 InChI=1S/C30H50O2/c1-10-21-27(6,20(2)24(31)32)12-11-22-28(21,7)16-18-30(9)23-19-25(3,4)13-14-26(23,5)15-17-29(22,30)8/h10,20-23H,1,11-19H2,2-9H3,(H,31,32)/t20-,21+,22-,23+,26+,27+,28-,29+,30-/m0/s1 JIJBCKTUZZUZGI-DIEYUIMASA-N C=C[C@@H]1[C@](C)(CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)C)[C@H](C(=O)O)C NPC134584 1,2-Dichlorobenzene 1,2-dichlorobenzene CHEMBL298461 7239 UNPD154253 40370 NPC134584 C6H4Cl2 145.97 1.4886 1.9 2.988 0 0 0 2 1 8 0 InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H RFFLAFLAYFXFSW-UHFFFAOYSA-N Clc1ccccc1Cl NPC182606 1,2-Dichloroethane 1,2-dichloroethane CHEMBL16370 11 42850 NPC182606 C2H4Cl2 97.97 1.5118 1.46 1.74 0 0 0 3 0 4 0 InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2 WSLDOOZREJYCGB-UHFFFAOYSA-N ClCCCl NPC70843 1,2-Dihydrobis(De-O-Methyl)-Curcumin (4Z,6E)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one CHEMBL448759 10614892 ZINC000100077401 NPC70843 C19H18O4 310.12 -0.8214 3.11 4.05 2 3 77.76 9 2 23 0 InChI=1S/C19H18O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-5,7-11,13,20-22H,6,12H2/b11-5+,18-13- XLKHKZCPVAHTFN-YLMKKNOUSA-N O=C(/C=C(/C=C/c1ccc(cc1)O)\O)CCc1ccc(cc1)O NPC117674 1,2-Dihydrotanshinone 1,6-dimethyl-8,9-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL1813349 105119 ZINC000006072083 40696 NPC117674 C18H14O3 278.09 1.1925 3.11 3.727 2 0 47.28 2 4 21 0 InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-8H,3,5H2,1-2H3 OYOSADAKNZWZGA-UHFFFAOYSA-N O=C1c2c3CCC=C(c3ccc2c2c(C1=O)c(C)co2)C NPC326310 1,2-Dihydroxybisabola-3,10-Diene 3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-3-ene-1,2-diol CHEMBL1775015 52951624 NPC326310 C15H26O2 238.19 1.8499 2.89 3.419 2 2 40.46 10 1 17 0 InChI=1S/C15H26O2/c1-10(2)6-5-7-11(3)13-9-8-12(4)14(16)15(13)17/h6,8,11,13-17H,5,7,9H2,1-4H3 SDAWXTDBEYZMMX-UHFFFAOYSA-N CC(=CCCC(C1CC=C(C(C1O)O)C)C)C NPC12714 1,2-Dimethoxy-4-Methylbenzene 1,2-dimethoxy-4-methylbenzene CHEMBL273904 68126 UNPD44845 NPC12714 C9H12O2 152.08 0.5384 2.23 2.231 0 0 18.46 5 1 11 0 InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3 GYPMBQZAVBFUIZ-UHFFFAOYSA-N COc1cc(C)ccc1OC NPC223336 1,2-Dimethoxyanthracene-9,10-Dione 1,2-dimethoxyanthracene-9,10-dione CHEMBL52884 4217712 UNPD19611 NPC223336 C16H12O4 268.07 -0.6312 2.78 2.764 2 0 52.6 4 3 20 0 InChI=1S/C16H12O4/c1-19-12-8-7-11-13(16(12)20-2)15(18)10-6-4-3-5-9(10)14(11)17/h3-8H,1-2H3 AMKRBKSZCGCEJK-UHFFFAOYSA-N COc1c(OC)ccc2c1C(=O)c1ccccc1C2=O NPC206876 1,2-Dimethoxybenzene 1,2-dimethoxybenzene CHEMBL1668603 7043 UNPD190368 40360 NPC206876 C8H10O2 138.07 -0.1036 2.12 1.908 0 0 18.46 4 1 10 0 InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3 ABDKAPXRBAPSQN-UHFFFAOYSA-N COc1ccccc1OC NPC158028 1,2-Dimethylnaphthalene 1,2-dimethylnaphthalene CHEMBL382541 11317 UNPD35316 40475 NPC158028 C12H12 156.09 1.284 2.78 6.584 0 0 0 2 2 12 1 InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3 QNLZIZAQLLYXTC-UHFFFAOYSA-N Cc1ccc2c(c1C)cccc2 NPC172329 1,2-Seco-Trypacidin methyl 5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate CHEMBL61100 23872041 ZINC000014761002 NPC172329 C18H18O7 346.11 -0.6348 2.67 1.907 3 2 102.29 12 2 25 0 InChI=1S/C18H18O7/c1-9-5-12(20)16(13(6-9)23-2)17(21)15-11(18(22)25-4)7-10(19)8-14(15)24-3/h5-8,19-20H,1-4H3 XJOBKBUGVMLSEJ-UHFFFAOYSA-N COC(=O)c1cc(O)cc(c1C(=O)c1c(O)cc(cc1OC)C)OC NPC247546 1,3,4,5,6-Pentahydroxyhexan-2-One 1,3,4,5,6-pentahydroxyhexan-2-one CHEMBL23894 1101 NPC247546 C6H12O6 180.06 -3.0134 1.46 -3.839 6 5 118.22 10 0 12 0 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 BJHIKXHVCXFQLS-UHFFFAOYSA-N OCC(C(C(C(=O)CO)O)O)O NPC238419 1,3,4,6-Tetra-O-Galloyl-Beta-D-Glucopyranoside [(2R,3R,4R,5R,6S)-5-hydroxy-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL3236509 471531 UNPD142876 NPC238419 C34H28O22 788.11 -6.5602 2.78 -0.125 10 13 377.42 26 5 56 2 InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)27(47)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28-,29-,34+/m1/s1 NRQJFEDEWHTAPZ-UGUGPVJNSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC16024 1,3,4-Tri-O-Galloyl-Beta-D-Glucose [(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate CHEMBL225624 16066749 UNPD109850 NPC16024 C27H24O18 636.1 -5.5485 2.45 -0.947 9 11 310.66 21 4 45 1 InChI=1S/C27H24O18/c28-7-17-22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)21(38)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23-,27+/m1/s1 YYJNEVBVNQOVIM-BTPAJHBMSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O NPC196277 1,3,5,6-Tetrahydroxyxanthen-9-One 1,3,5,6-tetrahydroxyxanthen-9-one CHEMBL448040 5479774 ZINC000014764374 NPC196277 C13H8O6 260.03 -2.2591 2.23 0.08 1 4 107.22 4 3 19 0 InChI=1S/C13H8O6/c14-5-3-8(16)10-9(4-5)19-13-6(11(10)17)1-2-7(15)12(13)18/h1-4,14-16,18H CCEBJWKUMKKCDF-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1O)O NPC274730 1,3,5,7-Tetrahydroxy-8-Isoprenylxanthone 2,4,6,8-tetrahydroxy-1-(3-methylbut-2-enyl)xanthen-9-one CHEMBL3314605 5493670 UNPD126889 NPC274730 C18H16O6 328.09 -0.3817 2.78 1.121 1 4 107.22 8 3 24 0 InChI=1S/C18H16O6/c1-8(2)3-4-10-11(20)7-13(22)18-15(10)17(23)16-12(21)5-9(19)6-14(16)24-18/h3,5-7,19-22H,4H2,1-2H3 BRERQMIMCLBRCS-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1c(=O)c1c(o2)cc(cc1O)O)O)C NPC133970 1,3,5-Trihydroxy-13,13-Dimethyl-2H-Pyran[7,6-B]Xanthone 7,9,12-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one CHEMBL551983 45269778 ZINC000015217369 NPC133970 C18H14O6 326.08 -0.891 2.78 1.051 1 3 96.22 5 4 24 0 InChI=1S/C18H14O6/c1-18(2)4-3-8-5-10-14(21)13-11(20)6-9(19)7-12(13)23-17(10)15(22)16(8)24-18/h3-7,19-20,22H,1-2H3 WBKWHYDUDXOZIU-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)cc2c(c1O)OC(C=C2)(C)C NPC133156 1,3,5-Trihydroxy-2,8-Bis(3-Methylbut-2-Enyl)-10-Methyl-9-Acridone 1,3,5-trihydroxy-10-methyl-2,8-bis(3-methylbut-2-enyl)acridin-9-one CHEMBL464846 10385901 UNPD1273 NPC133156 C24H27NO4 393.19 2.2256 3.55 3.808 2 3 81 12 3 29 0 InChI=1S/C24H27NO4/c1-13(2)6-8-15-9-11-18(26)22-20(15)24(29)21-17(25(22)5)12-19(27)16(23(21)28)10-7-14(3)4/h6-7,9,11-12,26-28H,8,10H2,1-5H3 DYCRIHPNHAPQTH-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(n2C)c(O)ccc1CC=C(C)C)C NPC285254 1,3,5-Trihydroxy-4-Methoxy-10-Methyl-2,8-Bis(3-Methylbut-2-Enyl)Acridin-9-One 1,3,5-trihydroxy-4-methoxy-10-methyl-2,8-bis(3-methylbut-2-enyl)acridin-9-one CHEMBL1668597 53316985 UNPD169530 NPC285254 C25H29NO5 423.2 2.1738 3.55 3.364 2 3 90.23 14 3 31 0 InChI=1S/C25H29NO5/c1-13(2)7-9-15-10-12-17(27)20-18(15)24(30)19-21(26(20)5)25(31-6)23(29)16(22(19)28)11-8-14(3)4/h7-8,10,12,27-29H,9,11H2,1-6H3 LICNIJQEAUQKSD-UHFFFAOYSA-N COc1c(O)c(CC=C(C)C)c(c2c1n(C)c1c(c2=O)c(CC=C(C)C)ccc1O)O NPC272721 1,3,5-Trihydroxyxanthen-9-One 1,3,5-trihydroxyxanthen-9-one CHEMBL365234 5281663 ZINC000006567315 NPC272721 C13H8O5 244.04 -1.7988 2.34 0.614 1 3 86.99 3 3 18 0 InChI=1S/C13H8O5/c14-6-4-9(16)11-10(5-6)18-13-7(12(11)17)2-1-3-8(13)15/h1-5,14-16H XESIWQIMUSNPRO-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1O NPC47422 1,3,5-Trimethoxybenzene 1,3,5-trimethoxybenzene CHEMBL1605492 69301 ZINC000000388241 26413 NPC47422 C9H12O3 168.08 -0.1554 2.12 1.464 0 0 27.69 6 1 12 0 InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 LKUDPHPHKOZXCD-UHFFFAOYSA-N COc1cc(OC)cc(c1)OC NPC45146 1,3,6,7-Tetrahydroxy-2-(2-Methylbut-3-En-2-Yl)-8-(3-Methylbut-2-Enyl)Xanthen-9-One 1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-8-(3-methylbut-2-enyl)xanthen-9-one CHEMBL249948 44156959 UNPD198312 NPC45146 C23H24O6 396.16 1.24 3.33 3.35 1 4 107.22 12 3 29 0 InChI=1S/C23H24O6/c1-6-23(4,5)19-13(24)9-16-18(22(19)28)21(27)17-12(8-7-11(2)3)20(26)14(25)10-15(17)29-16/h6-7,9-10,24-26,28H,1,8H2,2-5H3 UVBQFJQAVCIWKR-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CC=C(C)C)O)O)(C)C NPC39007 1,3,6-Trihydroxy-2,5-Dimethoxyxanthen-9-One 1,3,6-trihydroxy-2,5-dimethoxyxanthen-9-one CHEMBL187694 5480343 UNPD84526 NPC39007 C15H12O7 304.06 -1.9024 2.34 -0.274 1 3 105.45 7 3 22 0 InChI=1S/C15H12O7/c1-20-14-8(17)5-9-10(12(14)19)11(18)6-3-4-7(16)15(21-2)13(6)22-9/h3-5,16-17,19H,1-2H3 YAPFVXIBUYNNQM-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c1c(o2)c(OC)c(cc1)O NPC61152 1,3,6-Tri-O-Galloyl-Beta-D-Glucose [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL389895 452707 ZINC000028639308 34791 NPC61152 C27H24O18 636.1 -5.5485 2.45 -0.947 9 11 310.66 21 4 45 1 InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22-,23+,27+/m1/s1 RNKMOGIPOMVCHO-SJMVAQJGSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC37135 1,3,7-Trihydroxy-2,4-Diisoprenylxanthone 1,3,7-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one CHEMBL1782240 10643491 ZINC000014781094 NPC37135 C23H24O5 380.16 1.956 3.44 3.554 1 3 86.99 11 3 28 0 InChI=1S/C23H24O5/c1-12(2)5-8-15-20(25)16(9-6-13(3)4)23-19(21(15)26)22(27)17-11-14(24)7-10-18(17)28-23/h5-7,10-11,24-26H,8-9H2,1-4H3 CBJCQKZZWUEEQY-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c1c(o2)ccc(c1)O)C NPC186397 1,3,7-Trihydroxy-2-Prenylxanthone 1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one CHEMBL506229 5495920 ZINC000014819752 21781 NPC186397 C18H16O5 312.1 0.0786 2.89 2.084 1 3 86.99 7 3 23 0 InChI=1S/C18H16O5/c1-9(2)3-5-11-13(20)8-15-16(17(11)21)18(22)12-7-10(19)4-6-14(12)23-15/h3-4,6-8,19-21H,5H2,1-2H3 FLWKTILHZPCXDW-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1)O)C NPC303460 1,3,7-Trihydroxy-4-(1,1-Dimethyl-2-Propenyl)-5,6-(2,2-Dimethylchromeno) Xanthone 5,8,10-trihydroxy-3,3-dimethyl-11-(2-methylbut-3-en-2-yl)pyrano[2,3-c]xanthen-7-one CHEMBL440392 44405880 UNPD92952 NPC303460 C23H22O6 394.14 0.7307 3.33 2.851 1 3 96.22 9 4 29 0 InChI=1S/C23H22O6/c1-6-22(2,3)17-14(25)10-13(24)16-18(27)12-9-15(26)20-11(19(12)28-21(16)17)7-8-23(4,5)29-20/h6-10,24-26H,1H2,2-5H3 VDIZUJPZYMJMRS-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc1c3C=CC(Oc3c(cc1c2=O)O)(C)C)O)(C)C NPC169479 1,3,7-Trihydroxyxanthone 1,3,7-trihydroxyxanthen-9-one CHEMBL361025 5281635 UNPD66130 8305 NPC169479 C13H8O5 244.04 -1.7988 2.34 0.614 1 3 86.99 3 3 18 0 InChI=1S/C13H8O5/c14-6-1-2-10-8(3-6)13(17)12-9(16)4-7(15)5-11(12)18-10/h1-5,14-16H JJUNZBRHHGLJQW-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)cc(cc1)O NPC13879 1,3,8-Trihydroxy-[1]Benzofuro[2,3-B]Chromen-11-One 1,3,8-trihydroxy-[1]benzofuro[2,3-b]chromen-11-one CHEMBL312186 5324349 UNPD31015 NPC13879 C15H8O6 284.03 -1.9529 2.45 0.753 1 3 100.13 3 4 21 0 InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-15-12(8)14(19)13-9(18)3-7(17)5-11(13)21-15/h1-5,16-18H BBBAWACESCACAP-UHFFFAOYSA-N Oc1ccc2c(c1)oc1c2c(=O)c2c(o1)cc(cc2O)O NPC37410 1,3-Bis-(4-Hydroxy-Benzyl)-4-Methoxy-9,10-Dihydro-Phenanthrene-2,7-Diol 1,3-bis[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol CHEMBL181587 44392564 ZINC000013480452 NPC37410 C29H26O5 454.18 -0.8558 4.1 5.836 0 4 90.15 10 5 34 1 InChI=1S/C29H26O5/c1-34-29-26(15-18-4-9-21(31)10-5-18)28(33)25(14-17-2-7-20(30)8-3-17)24-12-6-19-16-22(32)11-13-23(19)27(24)29/h2-5,7-11,13,16,30-33H,6,12,14-15H2,1H3 PSMMTBXFDLTZQF-UHFFFAOYSA-N COc1c(Cc2ccc(cc2)O)c(O)c(c2c1c1ccc(cc1CC2)O)Cc1ccc(cc1)O NPC322197 1,3-Bis(4-Hydroxyphenyl)Pent-4-En-1-One 1,3-bis(4-hydroxyphenyl)pent-4-en-1-one CHEMBL471605 44575609 NPC322197 C17H16O3 268.11 -0.4764 3 3.753 1 2 57.53 7 2 20 0 InChI=1S/C17H16O3/c1-2-12(13-3-7-15(18)8-4-13)11-17(20)14-5-9-16(19)10-6-14/h2-10,12,18-19H,1,11H2 AVGYGUNTLQSTKJ-UHFFFAOYSA-N C=CC(c1ccc(cc1)O)CC(=O)c1ccc(cc1)O NPC108339 1,3-Dibenzylurea 1,3-dibenzylurea CHEMBL504463 72889 UNPD20310 NPC108339 C15H16N2O 240.13 -0.2755 2.78 5.846 3 2 44.62 6 2 18 1 InChI=1S/C15H16N2O/c18-15(16-11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,16,17,18) KATOLVAXCGIBLO-UHFFFAOYSA-N OC(=NCc1ccccc1)NCc1ccccc1 NPC110136 1,3-Dicyclohexylurea 1,3-dicyclohexylurea CHEMBL1458 4277 UNPD39445 NPC110136 C13H24N2O 224.19 -3.1674 2.56 3.752 3 2 44.62 4 2 16 0 InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16) ADFXKUOMJKEIND-UHFFFAOYSA-N OC(=NC1CCCCC1)NC1CCCCC1 NPC298320 1,3-Dihydroxy-10-Methylacridin-9-One 1,3-dihydroxy-10-methylacridin-9-one CHEMBL1288777 5282066 ZINC000005161554 NPC298320 C14H11NO3 241.07 -1.0689 2.56 1.831 2 2 60.77 3 3 18 0 InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3 GDALETGZDYOOGB-UHFFFAOYSA-N Oc1cc(O)c2c(c1)n(C)c1c(c2=O)cccc1 NPC73061 1,3-Dihydroxy-2-Formylanthraquinone 1,3-dihydroxy-9,10-dioxoanthracene-2-carbaldehyde CHEMBL2297225 160712 ZINC000003918875 15725 NPC73061 C15H8O5 268.04 -1.6406 2.56 2.235 3 2 91.67 3 3 20 0 InChI=1S/C15H8O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-6,17,20H NSGZEHPFOUCUHD-UHFFFAOYSA-N O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 NPC23155 1,3-Dihydroxypropan-2-Yl Hexadecanoate 1,3-dihydroxypropan-2-yl hexadecanoate CHEMBL1317070 123409 UNPD140766 40709 NPC23155 C19H38O4 330.28 -4.6968 3.11 6.51 4 2 66.76 21 0 23 2 InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3 BBNYCLAREVXOSG-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC(CO)CO NPC87099 1,3-Dimethylnaphthalene 1,3-dimethylnaphthalene CHEMBL370524 11327 UNPD79144 NPC87099 C12H12 156.09 1.284 2.78 6.584 0 0 0 2 2 12 1 InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3 QHJMFSMPSZREIF-UHFFFAOYSA-N Cc1cc2ccccc2c(c1)C NPC202647 1,3-Naphthalenediol naphthalene-1,3-diol CHEMBL381547 8601 ZINC000000155677 29150 NPC202647 C10H8O2 160.05 -0.9206 2.34 2.535 0 2 40.46 2 2 12 0 InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H XOOMNEFVDUTJPP-UHFFFAOYSA-N Oc1cc2ccccc2c(c1)O NPC75069 1,4,5-Trihydroxy-3-(3-Methylbut-2-Enyl)Xanthen-9-One 1,4,5-trihydroxy-3-(3-methylbut-2-enyl)xanthen-9-one CHEMBL188061 15127377 UNPD171519 NPC75069 C18H16O5 312.1 0.0786 2.89 2.084 1 3 86.99 7 3 23 0 InChI=1S/C18H16O5/c1-9(2)6-7-10-8-13(20)14-16(22)11-4-3-5-12(19)17(11)23-18(14)15(10)21/h3-6,8,19-21H,7H2,1-2H3 BRVVGOBMRRGKCK-UHFFFAOYSA-N CC(=CCc1cc(O)c2c(c1O)oc1c(c2=O)cccc1O)C NPC216624 1,4,7-Trihydroxy-5-Methoxyfluoren-9-One 1,4,7-trihydroxy-5-methoxyfluoren-9-one CHEMBL216941 44418788 ZINC000014757589 NPC216624 C14H10O5 258.05 -1.6965 2.45 0.246 1 3 86.99 5 3 19 0 InChI=1S/C14H10O5/c1-19-10-5-6(15)4-7-11(10)12-8(16)2-3-9(17)13(12)14(7)18/h2-5,15-17H,1H3 QYZVZXXDXPZMHM-UHFFFAOYSA-N COc1cc(O)cc2c1c1c(O)ccc(c1C2=O)O NPC319628 1,4-Bis[[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy]-3,5-Dihydroxycyclohexane-1-Carboxylic Acid 1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid CHEMBL1966984 5316647 NPC319628 C25H24O12 516.13 -2.3865 2.89 1.085 8 7 211.28 16 3 37 1 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+ IYXQRCXQQWUFQV-FCXRPNKRSA-N O=C(OC1C(O)CC(CC1O)(OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC18259 1,4-Dichlorobenzene 1,4-dichlorobenzene CHEMBL190982 4685 ZINC000000388507 36529 NPC18259 C6H4Cl2 145.97 1.4886 1.9 2.988 0 0 0 2 1 8 0 InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H OCJBOOLMMGQPQU-UHFFFAOYSA-N Clc1ccc(cc1)Cl NPC275727 1,4-Dideoxy-1,4-(Hydroxyethyliminiumyl)-D-Arabinitol (2R,3R,4R)-1-(2-hydroxyethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol CHEMBL247666 10419725 UNPD113650 NPC275727 C7H15NO4 177.1 -1.9328 1.68 -2.014 5 4 84.16 7 1 12 0 InChI=1S/C7H15NO4/c9-2-1-8-3-6(11)7(12)5(8)4-10/h5-7,9-12H,1-4H2/t5-,6-,7-/m1/s1 SPYQWYTVWZBEHS-FSDSQADBSA-N OCCN1C[C@H]([C@@H]([C@H]1CO)O)O NPC23837 1,4-Dimethoxybenzene 1,4-dimethoxybenzene CHEMBL1668604 9016 UNPD170938 40421 NPC23837 C8H10O2 138.07 -0.1036 2.12 1.908 0 0 18.46 4 1 10 0 InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3 OHBQPCCCRFSCAX-UHFFFAOYSA-N COc1ccc(cc1)OC NPC1008 1,4-Dimethylnaphthalene 1,4-dimethylnaphthalene CHEMBL362076 11304 UNPD145572 40473 NPC1008 C12H12 156.09 1.284 2.78 6.584 0 0 0 2 2 12 1 InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3 APQSQLNWAIULLK-UHFFFAOYSA-N Cc1ccc(c2c1cccc2)C NPC272396 1,4-Imino-1,2,4-Trideoxy-D-Arabinitol (2R,3S)-2-(hydroxymethyl)pyrrolidin-3-ol CHEMBL408355 11073391 UNPD33155 NPC272396 C5H11NO2 117.08 -1.7066 1.68 -0.514 3 3 52.49 3 1 8 0 InChI=1S/C5H11NO2/c7-3-4-5(8)1-2-6-4/h4-8H,1-3H2/t4-,5+/m1/s1 TYLFLHPQWQQWRD-UHNVWZDZSA-N OC[C@H]1NCC[C@@H]1O NPC220344 1,5,7-Trimethoxyphenanthrene-2,6-Diol 1,5,7-trimethoxyphenanthrene-2,6-diol CHEMBL469491 11779542 ZINC000014650678 NPC220344 C17H16O5 300.1 -1.076 2.78 1.813 0 2 68.15 8 3 22 0 InChI=1S/C17H16O5/c1-20-13-8-9-4-5-11-10(6-7-12(18)16(11)21-2)14(9)17(22-3)15(13)19/h4-8,18-19H,1-3H3 LLRLPRUFUGWYOL-UHFFFAOYSA-N COc1cc2ccc3c(c2c(c1O)OC)ccc(c3OC)O NPC132243 1,5,8-Trimethylazuleno[6,5-B]Furan-2,6-Dione 1,5,8-trimethylazuleno[6,5-b]furan-2,6-dione CHEMBL509212 10220385 ZINC000014619519 NPC132243 C15H12O3 240.08 2.183 2.78 1.416 3 0 43.37 3 3 18 0 InChI=1S/C15H12O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4-6H,1-3H3 VNKUJZXHKKCWCV-UHFFFAOYSA-N CC1=CC(=O)c2c1cc1c(cc2C)oc(=O)c1C NPC224814 1,5-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4-Pentadien-3-One (1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one CHEMBL128729 6474893 UNPD167928 NPC224814 C19H18O5 326.12 -0.5658 3 2.764 1 2 75.99 10 2 24 0 InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+ ISIMGBQRFXXNON-FCXRPNKRSA-N COc1cc(/C=C/C(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O NPC29231 1,5-Dihydroxy-3-Methoxyxanthen-9-One 1,5-dihydroxy-3-methoxyxanthen-9-one CHEMBL363747 5281651 ZINC000006483511 13801 NPC29231 C14H10O5 258.05 -1.3903 2.45 1.133 1 2 75.99 4 3 19 0 InChI=1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3 IQIGECASJMDDMD-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)cccc1O NPC59551 1,5-Dihydroxyxanthen-9-One 1,5-dihydroxyxanthen-9-one CHEMBL185686 5480299 UNPD80781 6180 NPC59551 C13H8O4 228.04 -1.3385 2.45 1.577 1 2 66.76 2 3 17 0 InChI=1S/C13H8O4/c14-8-4-2-6-10-11(8)12(16)7-3-1-5-9(15)13(7)17-10/h1-6,14-15H APIPFXZYOMIJQG-UHFFFAOYSA-N Oc1cccc2c1oc1cccc(c1c2=O)O NPC213570 1,5-Dimethylnaphthalene 1,5-dimethylnaphthalene CHEMBL435106 11306 UNPD38876 24573 NPC213570 C12H12 156.09 1.284 2.78 6.584 0 0 0 2 2 12 1 InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3 SDDBCEWUYXVGCQ-UHFFFAOYSA-N Cc1cccc2c1cccc2C NPC253105 1,5-Epoxy-3-Hydroxy-1-(4,5-Dihydroxy-3-Methoxyphenyl)-7-(3,4-Dihydroxyphenyl)Heptane 5-[(2S,4S,6S)-6-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxyoxan-2-yl]-3-methoxybenzene-1,2-diol CHEMBL257556 44448125 ZINC000013340635 NPC253105 C20H24O7 376.15 -3.4602 2.89 1.756 2 5 119.61 11 3 27 0 InChI=1S/C20H24O7/c1-26-19-8-12(7-17(24)20(19)25)18-10-13(21)9-14(27-18)4-2-11-3-5-15(22)16(23)6-11/h3,5-8,13-14,18,21-25H,2,4,9-10H2,1H3/t13-,14-,18-/m0/s1 CDLANTQZSUXRAX-DEYYWGMASA-N COc1cc(cc(c1O)O)[C@@H]1C[C@@H](O)C[C@@H](O1)CCc1ccc(c(c1)O)O NPC37331 1,5-O-Trans-Dicaffeoylquinic Acid (1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid CHEMBL478574 6474640 UNPD136229 43363 NPC37331 C25H24O12 516.13 -2.3865 2.89 1.514 8 7 211.28 16 3 37 1 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 YDDUMTOHNYZQPO-PSEXTPKNSA-N O=C(O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC238861 1,6,6-Trimethyl-2,7,8,9-Tetrahydro-1H-Naphtho[1,2-G][1]Benzofuran-10,11-Dione 1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL1518673 496348 20670 NPC238861 C19H20O3 296.14 0.0397 3.22 4.812 3 0 43.37 3 4 22 0 InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3 GVKKJJOMQCNPGB-UHFFFAOYSA-N CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C NPC289432 1,6-Dimethyl-1,2-Dihydronaphtho[1,2-G][1]Benzofuran-10,11-Dione 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL1358724 5316743 40956 NPC289432 C18H14O3 278.09 -0.0693 3.11 4.453 3 0 43.37 2 4 21 0 InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3 HARGZZNYNSYSGJ-UHFFFAOYSA-N CC1COC2=C1C(=O)C(=O)c1c2ccc2c1cccc2C NPC135433 1,6-Dimethylnaphthalene 1,6-dimethylnaphthalene CHEMBL363803 11328 UNPD3255 40478 NPC135433 C12H12 156.09 1.284 2.78 6.584 0 0 0 2 2 12 1 InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3 CBMXCNPQDUJNHT-UHFFFAOYSA-N Cc1ccc2c(c1)cccc2C NPC92117 1,6-Do-O-Galloyl-Beta-D-Glucose [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL522251 440221 ZINC000004096316 NPC92117 C20H20O14 484.09 -4.5368 2.12 -0.911 8 9 243.9 16 3 34 1 InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1 LYGRISUQIZNHGM-IVABAYMNSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC159635 1,6-O,O-Diacetylbritannilactone [(4S)-4-[(3aR,4R,7aR)-4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate CHEMBL480459 10360513 UNPD50228 NPC159635 C19H26O6 350.17 0.7451 2.89 1.917 6 0 78.9 12 2 25 0 InChI=1S/C19H26O6/c1-10(7-6-8-23-13(4)20)16-11(2)9-15-17(12(3)19(22)25-15)18(16)24-14(5)21/h10,15,17-18H,3,6-9H2,1-2,4-5H3/t10-,15+,17+,18-/m0/s1 MVCCWTMPDBIKCJ-IMKJFWDFSA-N CC(=O)O[C@H]1C(=C(C)C[C@@H]2[C@H]1C(=C)C(=O)O2)[C@H](CCCOC(=O)C)C NPC299252 1,7-Bis(3,4-Dihydroxyphenyl)-Hepta-4E,6E-Dien-3One (4E,6E)-1,7-bis(3,4-dihydroxyphenyl)hepta-4,6-dien-3-one CHEMBL2346808 10426520 ZINC000038820666 NPC299252 C19H18O5 326.12 -1.1789 3 3.063 1 4 97.99 10 2 24 0 InChI=1S/C19H18O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h1-4,6-7,9-12,21-24H,5,8H2/b3-1+,4-2+ VJJPCEDEDJXHHK-ZPUQHVIOSA-N O=C(CCc1ccc(c(c1)O)O)/C=C/C=C/c1ccc(c(c1)O)O NPC60962 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4,6-Heptatrien-3-One (1E,4E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one CHEMBL482607 10904292 UNPD47989 2466 NPC60962 C21H20O5 352.13 -0.098 3.22 3.458 1 2 75.99 11 2 26 0 InChI=1S/C21H20O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h3-14,23-24H,1-2H3/b5-3+,6-4+,10-7+ JUDCTVXWYFNGQQ-FQXJPFFWSA-N COc1cc(/C=C/C=C/C(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O NPC5018 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Hept-4-En-3-One (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one CHEMBL1086746 5281775 ZINC000001531844 8388 NPC5018 C21H24O5 356.16 -0.5117 3.22 3.321 1 2 75.99 13 2 26 0 InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+ FWDXZNKYDTXGOT-GQCTYLIASA-N COc1cc(CC/C=C/C(=O)CCc2ccc(c(c2)OC)O)ccc1O NPC276466 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Hepta-4,6-Dien-3-One (4E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one CHEMBL1088446 46881044 ZINC000049068624 NPC276466 C21H22O5 354.15 -0.3619 3.22 3.243 1 2 75.99 12 2 26 0 InChI=1S/C21H22O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h3-6,8-9,11-14,23-24H,7,10H2,1-2H3/b5-3+,6-4+ QWMYYGNLMQEGNV-GGWOSOGESA-N COc1cc(CCC(=O)/C=C/C=C/c2ccc(c(c2)OC)O)ccc1O NPC53305 1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Heptan-3-One 1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one CHEMBL1086760 46881062 UNPD197224 NPC53305 C21H26O5 358.18 -1.6696 3.22 3.435 1 2 75.99 14 2 26 0 InChI=1S/C21H26O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h8-9,11-14,23-24H,3-7,10H2,1-2H3 GEOHKKVNXDYCNZ-UHFFFAOYSA-N COc1cc(CCCCC(=O)CCc2ccc(c(c2)OC)O)ccc1O NPC201967 1,7-Bis(4-Hydroxyphenyl)-1,4,6-Heptatrien-3-One (1E,4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,4,6-trien-3-one CHEMBL469419 10447050 ZINC000013378208 NPC201967 C19H16O3 292.11 0.0056 3.22 4.768 1 2 57.53 7 2 22 0 InChI=1S/C19H16O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-14,21-22H/b3-1+,4-2+,10-7+ PALMCMYYFAHUGA-BPTNNVFMSA-N O=C(/C=C/c1ccc(cc1)O)/C=C/C=C/c1ccc(cc1)O NPC69332 1,7-Bis(4-Hydroxyphenyl)Hepta-4E,6E-Dien-3-One (4E,6E)-1,7-bis(4-hydroxyphenyl)hepta-4,6-dien-3-one CHEMBL475829 10613719 ZINC000039084983 NPC69332 C19H18O3 294.13 -0.2583 3.22 4.553 1 2 57.53 8 2 22 0 InChI=1S/C19H18O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h1-6,8-9,11-14,21-22H,7,10H2/b3-1+,4-2+ QIROPQQWKBMABC-ZPUQHVIOSA-N O=C(CCc1ccc(cc1)O)/C=C/C=C/c1ccc(cc1)O NPC261573 1,7-Bis(4-Hydroxyphenyl)Heptan-3-One 1,7-bis(4-hydroxyphenyl)heptan-3-one CHEMBL1270258 14608480 ZINC000013378214 26334 NPC261573 C19H22O3 298.16 -1.566 3.22 4.745 1 2 57.53 10 2 22 0 InChI=1S/C19H22O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h5-6,8-9,11-14,21-22H,1-4,7,10H2 QUHYUSAHBDACNG-UHFFFAOYSA-N O=C(CCc1ccc(cc1)O)CCCCc1ccc(cc1)O NPC56332 1,7-Bis[3-Methoxy-4-Acetylphenyl]Hepta-1,6-Diene-3,5-Dione (1E,6E)-1,7-bis(4-acetyl-3-methoxyphenyl)hepta-1,6-diene-3,5-dione CHEMBL516282 44582616 NPC56332 C25H24O6 420.16 -0.382 3.55 4.199 4 0 86.74 14 2 31 0 InChI=1S/C25H24O6/c1-16(26)22-11-7-18(13-24(22)30-3)5-9-20(28)15-21(29)10-6-19-8-12-23(17(2)27)25(14-19)31-4/h5-14H,15H2,1-4H3/b9-5+,10-6+ MRTGAHVLTQFFKG-NXZHAISVSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)C(=O)C)ccc1C(=O)C NPC162668 1,7-Dihydroxy-2,3-Methylenedioxyxanthone 8,11-dihydroxy-[1,3]dioxolo[4,5-b]xanthen-10-one CHEMBL2436930 5316803 ZINC000014764165 6030 NPC162668 C14H8O6 272.03 -1.6412 2.34 0.616 1 2 85.22 2 4 20 0 InChI=1S/C14H8O6/c15-6-1-2-8-7(3-6)12(16)11-9(20-8)4-10-14(13(11)17)19-5-18-10/h1-4,15,17H,5H2 BMRWSZGEVSNEOM-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(o2)cc2c(c1O)OCO2 NPC46941 1,7-Dihydroxy-4-Methoxyxanthone 1,7-dihydroxy-4-methoxyxanthen-9-one CHEMBL484030 5465785 ZINC000006017986 6011 NPC46941 C14H10O5 258.05 -1.3903 2.45 1.133 1 2 75.99 4 3 19 0 InChI=1S/C14H10O5/c1-18-11-5-3-9(16)12-13(17)8-6-7(15)2-4-10(8)19-14(11)12/h2-6,15-16H,1H3 YDZGWMWSKOGVLG-UHFFFAOYSA-N COc1ccc(c2c1oc1ccc(cc1c2=O)O)O NPC39799 1,7-Dimethylnaphthalene 1,7-dimethylnaphthalene CHEMBL373024 11326 UNPD177632 40477 NPC39799 C12H12 156.09 1.284 2.78 6.584 0 0 0 2 2 12 1 InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3 SPUWFVKLHHEKGV-UHFFFAOYSA-N Cc1ccc2c(c1)c(C)ccc2 NPC151405 1,7-Diphenyl-4-En-3-Heptanone (E)-1,7-diphenylhept-4-en-3-one CHEMBL240484 5316932 UNPD26977 NPC151405 C19H20O 264.15 0.5125 3.44 8.667 1 0 17.07 7 2 20 1 InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-6,8-12,14H,7,13,15-16H2/b14-8+ UDNMYDZHPMNIEQ-RIYZIHGNSA-N O=C(CCc1ccccc1)/C=C/CCc1ccccc1 NPC173978 1,8-Dihydroxy-3-Methyl-10H-Anthracen-9-One 1,8-dihydroxy-3-methyl-10H-anthracen-9-one CHEMBL122196 68111 UNPD54951 NPC173978 C15H12O3 240.08 -0.0862 2.78 2.967 1 2 57.53 3 3 18 0 InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3 ZZBWSNKBZKPGAK-UHFFFAOYSA-N Cc1cc2Cc3cccc(c3C(=O)c2c(c1)O)O NPC3224 1,8-Dihydroxy-3-Methyl-4A,9A-Dihydroanthracene-9,10-Dione 1,8-dihydroxy-3-methyl-4a,9a-dihydroanthracene-9,10-dione CHEMBL443640 24867638 3615 NPC3224 C15H12O4 256.07 -0.4584 2.67 0.487 3 2 74.6 3 3 19 0 InChI=1S/C15H12O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,9,13,16-17H,1H3 RJOOIZGQOJJWMS-UHFFFAOYSA-N CC1=CC2C(C(=C1)O)C(=O)c1c(C2=O)cccc1O NPC202904 1-[(1R,2S,3S,4R)-2,3-Dimethyl-4-(2,4,5-Trimethoxyphenyl)Cyclobutyl]-2,4,5-Trimethoxybenzene 1-[(1R,2S,3S,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene CHEMBL345432 10341859 ZINC000027719017 NPC202904 C24H32O6 416.22 -0.3058 3.44 4.504 0 0 55.38 16 3 30 0 InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23-,24-/m0/s1 WCERJEZPIONOJU-NHCASCSRSA-N COc1cc(OC)c(cc1[C@@H]1[C@@H](C)[C@@H]([C@H]1c1cc(OC)c(cc1OC)OC)C)OC NPC206660 1-[(2E,4E)-Tetradecadienoyl]Piperidine (2E,4E)-1-piperidin-1-yltetradeca-2,4-dien-1-one CHEMBL2442642 11130083 UNPD14643 NPC206660 C19H33NO 291.26 -2.3558 3.33 6.673 2 0 20.31 12 1 21 2 InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h10-11,13,16H,2-9,12,14-15,17-18H2,1H3/b11-10+,16-13+ ARLNCELWGQDJPO-QDTXCPDVSA-N CCCCCCCCC/C=C/C=C/C(=O)N1CCCCC1 NPC11466 1-[(2E,4E,6E)-7-(2-Thienyl)-2,4,6-Heptatrienoyl]-2,3-Dehydropiperidine (2E,4E,6E)-1-(3,4-dihydro-2H-pyridin-1-yl)-7-thiophen-2-ylhepta-2,4,6-trien-1-one CHEMBL2442638 73346583 UNPD11818 NPC11466 C16H17NOS 271.1 1.1785 2.89 3.603 2 0 48.55 5 2 19 0 InChI=1S/C16H17NOS/c18-16(17-12-6-3-7-13-17)11-5-2-1-4-9-15-10-8-14-19-15/h1-2,4-6,8-12,14H,3,7,13H2/b2-1+,9-4+,11-5+ PQZFVGYQXOZIIR-DEVQJBAHSA-N O=C(N1CCCC=C1)/C=C/C=C/C=C/c1cccs1 NPC120203 1-[(2E,4E,6E)-7-(2-Thienyl)-2,4,6-Heptatrienoyl]Piperidine (2E,4E,6E)-1-piperidin-1-yl-7-thiophen-2-ylhepta-2,4,6-trien-1-one CHEMBL2442637 11821786 UNPD165798 NPC120203 C16H19NOS 273.12 0.4117 2.89 3.723 2 0 48.55 5 2 19 0 InChI=1S/C16H19NOS/c18-16(17-12-6-3-7-13-17)11-5-2-1-4-9-15-10-8-14-19-15/h1-2,4-5,8-11,14H,3,6-7,12-13H2/b2-1+,9-4+,11-5+ IOXFTHWVGPAEOG-DEVQJBAHSA-N O=C(N1CCCCC1)/C=C/C=C/C=C/c1cccs1 NPC42477 1-[(2E,4E,8Z)-Tetradecatrienoyl]Piperidine (2E,4E,8Z)-1-piperidin-1-yltetradeca-2,4,8-trien-1-one CHEMBL2442643 11173777 UNPD222268 NPC42477 C19H31NO 289.24 -0.2248 3.33 6.157 2 0 20.31 11 1 21 1 InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)20-17-14-12-15-18-20/h6-7,10-11,13,16H,2-5,8-9,12,14-15,17-18H2,1H3/b7-6-,11-10+,16-13+ DHGGORSOUREXQR-INAOPUJYSA-N CCCCC/C=C\CC/C=C/C=C/C(=O)N1CCCCC1 NPC28641 1-[(8E)-9-(3,4-Methylenedioxyphenyl)-8-Nonenoyl]Pyrrolidine (E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnon-8-en-1-one CHEMBL1669577 21580214 ZINC000013838489 NPC28641 C20H27NO3 329.2 -1.8841 3.22 5.124 2 0 38.77 9 3 24 1 InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+ VBHDFZGBKBFFDM-WEVVVXLNSA-N O=C(N1CCCC1)CCCCCC/C=C/c1ccc2c(c1)OCO2 NPC41567 1-[2-Hydroxy-4-(Hydroxymethyl)Phenyl]Ethanone 1-[2-hydroxy-4-(hydroxymethyl)phenyl]ethanone CHEMBL1795999 56663527 UNPD147343 NPC41567 C9H10O3 166.06 -1.1629 2.12 0.744 2 2 57.53 5 1 12 0 InChI=1S/C9H10O3/c1-6(11)8-3-2-7(5-10)4-9(8)12/h2-4,10,12H,5H2,1H3 CEKCNQSWPNISHG-UHFFFAOYSA-N OCc1ccc(c(c1)O)C(=O)C NPC471473 1-[5-(2-Methoxy-4,4-Dihydroxydihydrochalconyl)]-1-(4-Hydroxyphenyl)-3-(2-Methoxy-4-Hydroxyphenyl)Propane 3-[4-hydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2-methoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one CHEMBL251977 44445075 NPC471473 C32H32O7 528.21 -1.9243 4.21 5.63 1 4 116.45 17 4 39 2 InChI=1S/C32H32O7/c1-38-31-18-26(35)14-7-22(31)8-15-27(20-3-10-24(33)11-4-20)28-17-23(32(39-2)19-30(28)37)9-16-29(36)21-5-12-25(34)13-6-21/h3-7,10-14,17-19,27,33-35,37H,8-9,15-16H2,1-2H3 KJDKNNNKRLAENJ-UHFFFAOYSA-N COc1cc(O)c(cc1CCC(=O)c1ccc(cc1)O)C(c1ccc(cc1)O)CCc1ccc(cc1OC)O NPC471675 1-[5-Hydroxy-8-(2-Hydroxypropan-2-Yl)-2,2-Dimethyl-8,9-Dihydrofuro[2,3-H]Chromen-6-Yl]-3-(4-Methoxyphenyl)Propan-1-One 1-[5-hydroxy-8-(2-hydroxypropan-2-yl)-2,2-dimethyl-8,9-dihydrofuro[2,3-h]chromen-6-yl]-3-(4-methoxyphenyl)propan-1-one CHEMBL3103544 73669806 NPC471675 C26H30O6 438.2 0.2208 3.66 4.029 2 2 85.22 13 4 32 0 InChI=1S/C26H30O6/c1-25(2)13-12-17-22(28)21(19(27)11-8-15-6-9-16(30-5)10-7-15)24-18(23(17)32-25)14-20(31-24)26(3,4)29/h6-7,9-10,12-13,20,28-29H,8,11,14H2,1-5H3 ICFJHRYTUSANOL-UHFFFAOYSA-N COc1ccc(cc1)CCC(=O)c1c2OC(Cc2c2c(c1O)C=CC(O2)(C)C)C(O)(C)C NPC471682 10-(Chrysophanol-7'-Yl)-10-Hydroxychrysophanol-9-Anthrone 1,8-dihydroxy-6-methyl-2-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracene-9,10-dione CHEMBL3104732 14584824 NPC471682 C30H20O8 508.12 -2.0938 3.88 2.404 4 5 152.36 8 6 38 0 InChI=1S/C30H20O8/c1-12-8-15-22(20(32)10-12)28(36)23-14(26(15)34)6-7-17(27(23)35)30(38)16-4-3-5-19(31)24(16)29(37)25-18(30)9-13(2)11-21(25)33/h3-11,31-33,35,38H,1-2H3 KSTMMFCURGNHNW-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)C1(O)c2cccc(c2C(=O)c2c1cc(C)cc2O)O NPC327070 10-Acetoxy-8-Hydroxy-9-O-Angeloylthmol [3-acetyloxy-2-hydroxy-2-(2-hydroxy-4-methylphenyl)propyl] (Z)-2-methylbut-2-enoate CHEMBL1795997 11110063 NPC327070 C17H22O6 322.14 0.6411 2.67 2.866 5 2 93.06 14 1 23 0 InChI=1S/C17H22O6/c1-5-12(3)16(20)23-10-17(21,9-22-13(4)18)14-7-6-11(2)8-15(14)19/h5-8,19,21H,9-10H2,1-4H3/b12-5- QFYNDCRFXVUINR-XGICHPGQSA-N C/C=C(\C(=O)OCC(c1ccc(cc1O)C)(COC(=O)C)O)/C NPC151093 10-Acetoxyvaltrathydrin [(1S,6S,7R,7aS)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate CHEMBL560641 45267117 ZINC000095909178 NPC151093 C24H34O10 482.22 -0.2062 3 2.778 10 1 134.66 21 2 34 1 InChI=1S/C24H34O10/c1-13(2)7-20(27)33-19-9-18-17(10-30-15(5)25)11-31-23(34-21(28)8-14(3)4)22(18)24(19,29)12-32-16(6)26/h9,11,13-14,19,22-23,29H,7-8,10,12H2,1-6H3/t19-,22+,23-,24+/m0/s1 UPWQTFMGRAGKCN-GMHONNGPSA-N CC(=O)OC[C@@]1(O)[C@@H](OC(=O)CC(C)C)C=C2[C@@H]1[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C NPC135776 10Alpha-Hydroxy-3-Oxo-1,7Alphah,6Betah-Guaia-4,11-Dien-6,12-Olide (3aS,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-2,8-dione CHEMBL463602 11076242 ZINC000013325325 NPC135776 C15H18O4 262.12 0.7251 2.67 0.159 4 1 63.6 3 3 19 0 InChI=1S/C15H18O4/c1-7-9-4-5-15(3,18)10-6-11(16)8(2)12(10)13(9)19-14(7)17/h9-10,13,18H,1,4-6H2,2-3H3/t9-,10+,13-,15+/m0/s1 FAESSFVRXUTLPW-FMRSBHEDSA-N CC1=C2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@]([C@@H]2CC1=O)(C)O NPC471754 10-Deacetyltaxayunnanine A CHEMBL311365 9875716 NPC471754 C44H55NO13 805.37 -2.7802 4.76 5.539 14 5 218.71 26 6 58 3 InChI=1S/C44H55NO13/c1-7-8-11-20-31(48)45-33(26-16-12-9-13-17-26)35(50)40(53)56-28-22-44(54)38(57-39(52)27-18-14-10-15-19-27)36-42(6,37(51)34(49)32(24(28)2)41(44,4)5)29(47)21-30-43(36,23-55-30)58-25(3)46/h9-10,12-19,28-30,33-36,38,47,49-50,54H,7-8,11,20-23H2,1-6H3,(H,45,48)/t28-,29-,30+,33-,34+,35+,36-,38-,42+,43-,44+/m0/s1 OUZGCGZMZBOCBH-MNLIZOKASA-N CCCCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)O NPC278308 10-Gingerol (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one CHEMBL549472 168115 ZINC000043009609 NPC278308 C21H34O4 350.25 -3.4073 3.33 5.163 2 2 66.76 18 1 25 2 InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18,22,24H,3-11,13,16H2,1-2H3/t18-/m0/s1 AIULWNKTYPZYAN-SFHVURJKSA-N CCCCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O NPC476041 10'-Hydroxyusambarensine 1-[[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]methyl]-9H-pyrido[3,4-b]indol-6-ol CHEMBL523176 44566377 NPC476041 C29H28N4O 448.23 -0.3359 4.1 4.608 4 3 67.94 4 7 34 0 InChI=1S/C29H28N4O/c1-2-17-16-33-12-10-22-20-5-3-4-6-24(20)32-29(22)27(33)14-18(17)13-26-28-21(9-11-30-26)23-15-19(34)7-8-25(23)31-28/h2-9,11,15,18,27,31-32,34H,10,12-14,16H2,1H3/b17-2+/t18-,27-/m0/s1 UXVNNVWPICKMTE-WRLCUUPGSA-N C/C=C/1\CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1c2cc(cc1)O)[nH]c1c3cccc1 NPC312404 10-Shogaol (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one CHEMBL24226 6442612 UNPD182241 29445 NPC312404 C21H32O3 332.24 -2.0267 3.44 6.501 1 1 46.53 16 1 24 2 InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+ FADFGCOCHHNRHF-VAWYXSNFSA-N CCCCCCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O NPC32467 10Z,13Z-Nonadecadienoic Acid (10Z,13Z)-nonadeca-10,13-dienoic acid CHEMBL1917277 5282804 UNPD199056 NPC32467 C19H34O2 294.26 -1.2365 3.33 8.434 2 1 37.3 17 0 21 2 InChI=1S/C19H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,20,21)/b7-6-,10-9- FLYBGKXSHCVONZ-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O NPC202866 11,19-Dideoxyfistularin-3 (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide CHEMBL509471 44587506 UNPD35562 NPC202866 C31H30Br6N4O9 1075.71 1.0001 2.78 5.373 8 4 169.53 24 5 50 2 InChI=1S/C31H30Br6N4O9/c1-46-24-17(34)10-30(26(42)21(24)36)12-19(40-49-30)28(44)38-5-3-7-48-23-15(32)8-14(9-16(23)33)4-6-39-29(45)20-13-31(50-41-20)11-18(35)25(47-2)22(37)27(31)43/h8-11,26-27,42-43H,3-7,12-13H2,1-2H3,(H,38,44)(H,39,45)/t26-,27-,30+,31+/m0/s1 SYYVXQOWLOEXDU-TUXGATLDSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCCOc1c(Br)cc(cc1Br)CCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC)O NPC179922 11Beta,13-Dihydrocarpesiolin (1R,3aS,5R,5aS,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione CHEMBL1911135 54671717 UNPD203432 NPC179922 C15H22O4 266.15 -0.01 2.67 0.851 4 1 63.6 4 3 19 0 InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7-10,12-13,17H,4-6H2,1-3H3/t7-,8-,9+,10+,12-,13+,15+/m1/s1 LWZYMGJOEZRREO-WGOPJJQISA-N C[C@H]1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C NPC307426 11-Deoxyglycyrrhetinic Acid (2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid CHEMBL487933 12305517 UNPD54689 30865 NPC307426 C30H48O3 456.36 2.1298 4.43 9.052 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27-,28-,29+,30+/m0/s1 JZFSMVXQUWRSIW-BTJIZOSBSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C NPC148523 11-Keto Boswellic Acid (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid CHEMBL437964 9847548 UNPD90778 NPC148523 C30H46O4 470.34 1.0371 4.32 8.131 4 2 74.6 10 5 34 1 InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1 YIMHGPSYDOGBPI-YZCVQEKWSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C NPC24627 11-O-Galloylbergenin [(2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-9-methoxy-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL1808739 56680102 ZINC000072176874 NPC24627 C21H20O13 480.09 -3.8506 2.34 -1.628 7 7 212.67 13 4 34 1 InChI=1S/C21H20O13/c1-31-17-10(24)4-7-12(15(17)27)18-19(34-21(7)30)16(28)14(26)11(33-18)5-32-20(29)6-2-8(22)13(25)9(23)3-6/h2-4,11,14,16,18-19,22-28H,5H2,1H3/t11-,14-,16+,18+,19-/m1/s1 CDRRULDABVKKHU-YQBPHPIXSA-N COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3cc(O)c(c(c3)O)O)[C@H]([C@@H]([C@H]1OC2=O)O)O NPC196471 12Beta-Hydroxycoroglaucigenin 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-3,12,14-trihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL522203 11876182 UNPD190985 NPC196471 C23H34O6 406.24 -1.6963 3.33 0.89 6 4 107.22 7 5 29 0 InChI=1S/C23H34O6/c1-21-16(13-8-20(27)29-11-13)5-7-23(21,28)17-3-2-14-9-15(25)4-6-22(14,12-24)18(17)10-19(21)26/h8,14-19,24-26,28H,2-7,9-12H2,1H3/t14-,15-,16+,17+,18-,19+,21-,22+,23-/m0/s1 HTBPPXIZDUWCFX-HGSYIYTCSA-N OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O NPC474013 12-Deoxy-Sucutinirane A [(4aS,5S,6aS,7R,10aR,11aS,11bR)-4,4,7,11b-tetramethyl-9-oxo-2,3,4a,5,6,6a,7,10a,11,11a-decahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] acetate CHEMBL458318 44561378 NPC474013 C22H32O4 360.23 1.0889 3.44 5.463 4 0 52.6 7 4 26 1 InChI=1S/C22H32O4/c1-12-14-9-18(25-13(2)23)20-21(3,4)7-6-8-22(20,5)16(14)11-17-15(12)10-19(24)26-17/h10,12,14,16-18,20H,6-9,11H2,1-5H3/t12-,14+,16+,17-,18+,20+,22-/m1/s1 AXXGVIAGQXWYPN-DMWQAZAYSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](C)C3=CC(=O)O[C@@H]3C[C@@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C NPC49994 12-Deoxytanshinquinone B 8-methyl-2-propan-2-ylphenanthrene-1,4-dione CHEMBL227129 15484930 ZINC000014719995 NPC49994 C18H16O2 264.12 0.8528 3.22 5.308 2 0 34.14 4 3 20 1 InChI=1S/C18H16O2/c1-10(2)15-9-16(19)17-13-6-4-5-11(3)12(13)7-8-14(17)18(15)20/h4-10H,1-3H3 XFSVVSSHBNDWTE-UHFFFAOYSA-N CC(C1=CC(=O)c2c(C1=O)ccc1c2cccc1C)C NPC110496 12-Epi-O-Deacetyl-19-Deoxyscalarin (5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one CHEMBL250263 10572244 UNPD158243 NPC110496 C25H38O3 386.28 1.4586 3.88 7.564 3 1 46.53 6 5 28 1 InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)17(22)9-12-24(4)18-8-7-15-16(14-28-21(15)27)25(18,5)20(26)13-19(23)24/h7,16-20,26H,6,8-14H2,1-5H3/t16-,17-,18-,19+,20+,23-,24-,25+/m0/s1 XJAQPGLKAWWKLX-JBPGZYRBSA-N O=C1OC[C@H]2C1=CC[C@@H]1[C@]2(C)[C@H](O)C[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C NPC309169 12-Hydroxy-11-Methoxyabieta-8,11,13-Trien-7-One (4aS,10aS)-6-hydroxy-5-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one CHEMBL1813346 56683169 UNPD34334 NPC309169 C21H30O3 330.22 0.7241 3.44 5.639 1 1 46.53 9 3 24 1 InChI=1S/C21H30O3/c1-12(2)13-10-14-15(22)11-16-20(3,4)8-7-9-21(16,5)17(14)19(24-6)18(13)23/h10,12,16,23H,7-9,11H2,1-6H3/t16-,21-/m0/s1 HOQDFKUSWWBYGK-KKSFZXQISA-N COc1c(O)c(cc2c1[C@@]1(C)CCCC([C@@H]1CC2=O)(C)C)C(C)C NPC32322 12-Hydroxy-13-Methyl-Ent-Podocarp-6,8,11,13-Tetraen-3-One (4aR,10aS)-6-hydroxy-1,1,4a,7-tetramethyl-4,10a-dihydro-3H-phenanthren-2-one CHEMBL3103102 76317306 UNPD223906 NPC32322 C18H22O2 270.16 1.6678 3.22 3.866 1 1 37.3 5 3 20 0 InChI=1S/C18H22O2/c1-11-9-12-5-6-15-17(2,3)16(20)7-8-18(15,4)13(12)10-14(11)19/h5-6,9-10,15,19H,7-8H2,1-4H3/t15-,18+/m1/s1 GARWSBVNXDNAOV-QAPCUYQASA-N O=C1CC[C@@]2([C@@H](C1(C)C)C=Cc1c2cc(O)c(c1)C)C NPC7232 12-Hydroxychiloscyphone 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one CHEMBL458849 10243131 ZINC000038417946 NPC7232 C15H22O2 234.16 1.1617 2.89 2.625 2 1 37.3 6 2 17 0 InChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3/t11-,13+,15+/m0/s1 NEUJHRQRRDXWQD-NJZAAPMLSA-N C[C@@]12[C@H](CCC2=CCC[C@@H]1C)C(=O)C(=C)CO NPC75432 12-Methoxy-13-Methyl-Ent-Podocarp-6,8,11,13-Tetraen-3-One (4aR,10aS)-6-methoxy-1,1,4a,7-tetramethyl-4,10a-dihydro-3H-phenanthren-2-one CHEMBL3103103 76310093 UNPD226029 NPC75432 C19H24O2 284.18 2.0763 3.33 4.385 1 0 26.3 6 3 21 0 InChI=1S/C19H24O2/c1-12-10-13-6-7-16-18(2,3)17(20)8-9-19(16,4)14(13)11-15(12)21-5/h6-7,10-11,16H,8-9H2,1-5H3/t16-,19+/m1/s1 USPLRJUDIZISBN-APWZRJJASA-N COc1cc2c(cc1C)C=C[C@H]1[C@@]2(C)CCC(=O)C1(C)C NPC58752 12-Methoxycarnosic Acid (4aR,10aS)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid CHEMBL1096627 9974918 ZINC000035455412 NPC58752 C21H30O4 346.21 0.3893 3.33 5.273 2 2 66.76 10 3 25 1 InChI=1S/C21H30O4/c1-12(2)14-11-13-7-8-15-20(3,4)9-6-10-21(15,19(23)24)16(13)17(22)18(14)25-5/h11-12,15,22H,6-10H2,1-5H3,(H,23,24)/t15-,21+/m0/s1 QQNSARJGBPMQDI-YCRPNKLZSA-N COc1c(O)c2c(cc1C(C)C)CC[C@@H]1[C@@]2(CCCC1(C)C)C(=O)O NPC304832 12-O-Acetylpseurata B CHEMBL550304 44179018 UNPD34828 NPC304832 C22H32O6 392.22 -0.8813 3.22 1.04 6 3 104.06 9 4 28 0 InChI=1S/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)7-6-15(24)20(3,4)13(21)9-16(25)22(14,18(10)26)19(17)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13+,14-,15+,16+,17+,19+,21+,22-/m0/s1 ZQERZRVPBSVQTR-XTZNAQLUSA-N CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H](C([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C)O NPC44830 12-Phenyldodecanoic Acid 12-phenyldodecanoic acid CHEMBL1567811 151922 UNPD22645 NPC44830 C18H28O2 276.21 -2.7346 3.22 8.77 2 1 37.3 13 1 20 2 InChI=1S/C18H28O2/c19-18(20)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,1-7,9,12-13,16H2,(H,19,20) IXEHFJJSVBVZHI-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCc1ccccc1 NPC77001 12R,13R-Hydroxyandrographilide (3R,4S)-3-[(1R)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one CHEMBL467946 24879277 ZINC000040877794 NPC77001 C20H32O6 368.22 -1.0625 3 2.381 6 4 107.22 10 3 26 0 InChI=1S/C20H32O6/c1-11-4-5-15-19(2,7-6-16(24)20(15,3)10-21)12(11)8-13(22)17-14(23)9-26-18(17)25/h12-17,21-24H,1,4-10H2,2-3H3/t12-,13-,14-,15+,16-,17-,19+,20+/m1/s1 NLYQWYLWLQBMPF-OECGOHCASA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C[C@H]([C@@H]1[C@H](O)COC1=O)O)C NPC253618 12S,13S-Hydroxyandrographilide (3S,4S)-3-[(1S)-2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-4-hydroxyoxolan-2-one CHEMBL467963 24879274 UNPD182226 30426 NPC253618 C20H32O6 368.22 -1.0625 3 2.381 6 4 107.22 10 3 26 0 InChI=1S/C20H32O6/c1-11-4-5-15-19(2,7-6-16(24)20(15,3)10-21)12(11)8-13(22)17-14(23)9-26-18(17)25/h12-17,21-24H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16-,17+,19+,20+/m1/s1 NLYQWYLWLQBMPF-AWAUATEUSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C[C@@H]([C@H]1[C@H](O)COC1=O)O)C NPC174560 13-(Cyclopent-2-Enyl)Tridecanoic Acid 13-cyclopent-2-en-1-yltridecanoic acid CHEMBL1649743 72853 NPC174560 C18H32O2 280.24 -2.1565 3.22 7.787 2 1 37.3 14 1 20 2 InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20) XMVQWNRDPAAMJB-UHFFFAOYSA-N OC(=O)CCCCCCCCCCCCC1C=CCC1 NPC195954 14(17)-Dehydrocaesalpin F [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate CHEMBL517030 44584000 UNPD146649 NPC195954 C26H34O8 474.23 0.9092 3.44 3.414 7 1 112.27 13 4 34 0 InChI=1S/C26H34O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11,17,19,21-23,30H,1,8,10,12H2,2-7H3/t17-,19-,21-,22+,23-,25-,26+/m0/s1 PPFRBUXKYCVYTK-GIPIGPSXSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=C)[C@@H]1CC2)O)(C)C NPC207757 14-(R)-2-Hydroxyl-3,9,10-Trimethoxytetrahyrdooxyprotoberberine (13aR)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol CHEMBL2334892 71261649 UNPD18344 NPC207757 C20H23NO4 341.16 -0.3117 3.11 2.029 1 1 51.16 7 4 25 0 InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1 KDFKJOFJHSVROC-MRXNPFEDSA-N COc1cc2CCN3[C@@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)OC NPC54379 14-(S)-2-Hydroxyl-3,9,10-Trimethoxytetrahyrdooxyprotoberberine (13aS)-3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol CHEMBL2334891 440229 ZINC000030725153 11345 NPC54379 C20H23NO4 341.16 -0.3117 3.11 2.029 1 1 51.16 7 4 25 0 InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 KDFKJOFJHSVROC-INIZCTEOSA-N COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)OC NPC469330 1400W N'-[[3-(aminomethyl)phenyl]methyl]ethanimidamide CHEMBL107251 1433 NPC469330 C10H15N3 177.13 -1.1934 2.23 1.777 3 3 61.9 6 1 13 0 InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13) RODUKNYOEVZQPR-UHFFFAOYSA-N NCc1cccc(c1)CNC(=N)C NPC73911 14-Acetylandrographolide [(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate CHEMBL2436069 73353957 NPC73911 C22H32O6 392.22 0.051 3.22 3.653 6 2 93.06 10 3 28 0 InChI=1S/C22H32O6/c1-13-5-8-18-21(3,10-9-19(25)22(18,4)12-23)16(13)7-6-15-17(28-14(2)24)11-27-20(15)26/h6,16-19,23,25H,1,5,7-12H2,2-4H3/b15-6+/t16-,17-,18+,19-,21+,22+/m1/s1 BIBPDMPNXWHNPK-QJAZYMEMSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\[C@@H](COC1=O)OC(=O)C)C NPC329911 14Alpha-Hydroxyisocrebrine N-Oxide (13aS,14S)-3,4,6,7-tetramethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium-14-ol CHEMBL1092162 15768065 NPC329911 C24H27NO6 425.18 3.33 5 1 74.22 9 5 31 0 InChI=1S/C24H27NO6/c1-28-18-8-7-13-21-16(12-25(27)9-5-6-17(25)23(21)26)14-10-19(29-2)20(30-3)11-15(14)22(13)24(18)31-4/h7-8,10-11,17,23,26H,5-6,9,12H2,1-4H3/t17-,23+,25?/m0/s1 MSEYHQHYVWQFRE-ACYOWCCNSA-N COc1cc2c(cc1OC)c1CN3(=O)CCC[C@H]3[C@H](c1c1c2c(OC)c(OC)cc1)O NPC289086 14-Deoxy-11,12-Didehydro-3,19-Dinicotinate-15-(2,8-Dimethanyl-2,7-Octanedieneylidene)-Andrographolide [(1R,2R,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(E)-2-[(5E)-5-[(2E,7E)-2-methylnona-2,7-dienylidene]-2-oxofuran-3-yl]ethenyl]-2-(pyridine-3-carbonyloxy)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl pyridine-3-carboxylate CHEMBL396677 44437487 24311 NPC289086 C42H48N2O6 676.35 3.5099 5.2 10.415 8 0 104.68 18 5 50 2 InChI=1S/C42H48N2O6/c1-6-7-8-9-10-13-29(2)24-34-25-31(39(46)49-34)17-18-35-30(3)16-19-36-41(35,4)21-20-37(50-40(47)33-15-12-23-44-27-33)42(36,5)28-48-38(45)32-14-11-22-43-26-32/h6-7,11-15,17-18,22-27,35-37H,3,8-10,16,19-21,28H2,1-2,4-5H3/b7-6+,18-17+,29-13+,34-24+/t35-,36+,37-,41+,42+/m1/s1 FGJYTYSOHPJTRK-SSGBKKNDSA-N C/C=C/CCC/C=C(/C=C/1\C=C(C(=O)O1)/C=C/[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)COC(=O)c1cccnc1)OC(=O)c1cccnc1)\C NPC230811 14-Deoxycoleon U (4aR)-5,6,10-trihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one CHEMBL488040 10735190 ZINC000014774001 NPC230811 C20H26O4 330.18 0.1208 3.22 4.625 2 3 77.76 9 3 24 0 InChI=1S/C20H26O4/c1-10(2)11-9-12-13(16(23)14(11)21)20(5)8-6-7-19(3,4)18(20)17(24)15(12)22/h9-10,21,23-24H,6-8H2,1-5H3/t20-/m1/s1 QDFALZMZLBCVCD-HXUWFJFHSA-N OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(C(C)C)c(c2O)O)C NPC42586 16Alpha-Hydroxycleroda-3,13-Dien-15-16-Olide (2S)-3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one CHEMBL486985 44224156 ZINC000009132771 NPC42586 C20H30O3 318.22 2.1614 3.33 6.049 3 1 46.53 8 3 23 1 InChI=1S/C20H30O3/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15-12-17(21)23-18(15)22/h6,12,14,16,18,22H,5,7-11H2,1-4H3/t14-,16+,18+,19+,20+/m1/s1 LVSCWEDTMWAASP-KXAOQFNBSA-N O=C1O[C@@H](C(=C1)CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C)O NPC121984 16-Hydroxy-11-Oxocass-12,14-Diene (4aS,4bS,8aS,10aR)-2-(2-hydroxyethyl)-4b,8,8-trimethyl-1-methylidene-4a,5,6,7,8a,9,10,10a-octahydrophenanthren-4-one CHEMBL2381686 71615305 UNPD227604 NPC121984 C20H30O2 302.22 1.445 3.44 5.23 2 1 37.3 6 3 22 1 InChI=1S/C20H30O2/c1-13-14(8-11-21)12-16(22)18-15(13)6-7-17-19(2,3)9-5-10-20(17,18)4/h12,15,17-18,21H,1,5-11H2,2-4H3/t15-,17-,18+,20-/m0/s1 SPVICFWCEKFWAW-BOLBYERCSA-N OCCC1=CC(=O)[C@H]2[C@H](C1=C)CC[C@@H]1[C@]2(C)CCCC1(C)C NPC2482 16-Hydroxy-11-Oxocass-12-Ene (1R,4aS,4bS,8aS,10aS)-2-(2-hydroxyethyl)-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one CHEMBL2381687 71615306 UNPD229753 NPC2482 C20H32O2 304.24 0.7947 3.44 5.415 2 1 37.3 7 3 22 1 InChI=1S/C20H32O2/c1-13-14(8-11-21)12-16(22)18-15(13)6-7-17-19(2,3)9-5-10-20(17,18)4/h12-13,15,17-18,21H,5-11H2,1-4H3/t13-,15-,17-,18+,20-/m0/s1 BTSFFSVCCBVQFJ-REDDJGESSA-N OCCC1=CC(=O)[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)CCCC1(C)C NPC471086 16-Hydroxystemofoline CHEMBL2368528 73348356 NPC471086 C22H31NO6 405.22 -2.84 3.11 2.378 7 1 77.46 10 5 29 0 InChI=1S/C22H31NO6/c1-4-5-7-21-14-6-8-23(21)13-9-15(21)28-22(14)16(13)11(2)17(29-22)19-18(26-3)12(10-24)20(25)27-19/h11,13-17,19,24H,4-10H2,1-3H3/t11-,13-,14+,15-,16+,17?,19?,21+,22+/m0/s1 JKKBPOIOBQBDAG-PLLHREKUSA-N CCCC[C@@]12[C@@H]3C[C@@H]4N1CC[C@H]2[C@]1(O3)[C@@H]4[C@@H](C(O1)C1OC(=O)C(=C1OC)CO)C NPC471152 16-O-Caffeoyl-11-Oxocassa-12,14-Diene 2-[(4aS,4bS,8aS,10aR)-4b,8,8-trimethyl-1-methylidene-4-oxo-4a,5,6,7,8a,9,10,10a-octahydrophenanthren-2-yl]ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL2381685 71615304 NPC471152 C29H36O5 464.26 1.2547 4.1 7.191 3 2 83.83 11 4 34 1 InChI=1S/C29H36O5/c1-18-20(12-15-34-26(33)11-7-19-6-9-22(30)23(31)16-19)17-24(32)27-21(18)8-10-25-28(2,3)13-5-14-29(25,27)4/h6-7,9,11,16-17,21,25,27,30-31H,1,5,8,10,12-15H2,2-4H3/b11-7+/t21-,25-,27+,29-/m0/s1 NUXCVQJWVRCNMX-CYELNHJYSA-N O=C(/C=C/c1ccc(c(c1)O)O)OCCC1=CC(=O)[C@H]2[C@H](C1=C)CC[C@@H]1[C@]2(C)CCCC1(C)C NPC318067 16-O-Oleoyl Danshenxinkun A CHEMBL473262 NA NPC318067 C36H48O5 560.35 -2.2255 4.87 13.114 5 1 80.67 23 3 41 2 InChI=1S/C36H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31(37)41-25-27(3)32-34(38)30-24-23-28-26(2)20-19-21-29(28)33(30)36(40)35(32)39/h11-12,19-21,23-24,27,39H,4-10,13-18,22,25H2,1-3H3/b12-11- CKCNLHQWTDJDRS-QXMHVHEDSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C1=C(O)C(=O)c2c(C1=O)ccc1c2cccc1C)C NPC19907 16-Oxo-Cleroda-3,13-Dien-15-Oic Acid (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-formylpent-2-enoic acid CHEMBL1079774 38355304 ZINC000031162309 NPC19907 C20H30O3 318.22 2.1484 3.33 6.205 3 1 54.37 10 2 23 1 InChI=1S/C20H30O3/c1-14-6-5-7-17-19(14,3)10-8-15(2)20(17,4)11-9-16(13-21)12-18(22)23/h6,12-13,15,17H,5,7-11H2,1-4H3,(H,22,23)/b16-12+/t15-,17+,19+,20+/m1/s1 LUZARHTWSOXFLP-HEZUFYQYSA-N O=C/C(=C/C(=O)O)/CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C NPC307965 17-[(E)-5,6-Dimethylhept-3-En-2-Yl]-10,13-Dimethyl-2,3,4,9,11,12,14,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Ol 17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL1512075 5319551 NPC307965 C28H44O 396.34 2.2555 4.43 9.499 1 1 20.23 11 4 29 1 InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+ DNVPQKQSNYMLRS-BQYQJAHWSA-N OC1CCC2(C(=CC=C3C2CCC2(C3CCC2C(/C=C/C(C(C)C)C)C)C)C1)C NPC322753 17-Deoxoestrone (8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol CHEMBL261406 5888 NPC322753 C18H24O 256.18 0.1032 3.33 7.153 0 1 20.23 2 4 19 1 InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16-,17+,18+/m1/s1 HJKVPZJVBHWFCQ-BDXSIMOUSA-N Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C NPC663 17-Epi-17-Hydroxyazadiradione [(5R,7R,8R,9R,10R,13R,17R)-17-(furan-3-yl)-17-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-5,6,7,9,11,12-hexahydrocyclopenta[a]phenanthren-7-yl] acetate CHEMBL1774393 52951894 UNPD200671 NPC663 C28H34O6 466.24 1.0107 3.88 2.32 5 1 93.81 10 5 34 0 InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28-/m1/s1 QXKHBVSTPRHRQV-CMBOGFGBSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@]([C@@]1(CC3)C)(O)c1ccoc1)(C)C=CC(=O)C2(C)C NPC238843 17-Epiazadiradione [(5R,7R,8R,9R,10R,13S,17S)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate CHEMBL1774392 12308716 UNPD186714 NPC238843 C28H34O5 450.24 1.6112 3.99 3.26 4 0 73.58 9 5 33 0 InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24+,26-,27-,28-/m1/s1 KWAMDQVQFVBEAU-ZRCRZKIJSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C NPC329043 17-Hydroxy-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-3-One 17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CHEMBL268313 5408 NPC329043 C19H28O2 288.21 0.2615 3.33 3.635 2 1 37.3 3 4 21 0 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3 MUMGGOZAMZWBJJ-UHFFFAOYSA-N O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C NPC224394 17-Hydroxyazadiradione [(5R,7R,8R,9R,10R,13R,17S)-17-(furan-3-yl)-17-hydroxy-4,4,8,10,13-pentamethyl-3,16-dioxo-5,6,7,9,11,12-hexahydrocyclopenta[a]phenanthren-7-yl] acetate CHEMBL1774390 52951892 UNPD99341 NPC224394 C28H34O6 466.24 1.0107 3.88 2.32 5 1 93.81 10 5 34 0 InChI=1S/C28H34O6/c1-16(29)34-23-14-19-24(2,3)21(30)8-10-25(19,4)18-7-11-26(5)20(27(18,23)6)13-22(31)28(26,32)17-9-12-33-15-17/h8-10,12-13,15,18-19,23,32H,7,11,14H2,1-6H3/t18-,19+,23-,25-,26-,27-,28+/m1/s1 QXKHBVSTPRHRQV-CWUDDJIGSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@@]([C@@]1(CC3)C)(O)c1ccoc1)(C)C=CC(=O)C2(C)C NPC300121 17-Hydroxyheptadeca-5,7,9-Trien-11,13-Diyn-4-One (5E,7E,9E)-17-hydroxyheptadeca-5,7,9-trien-11,13-diyn-4-one CHEMBL421759 10824982 UNPD53143 NPC300121 C17H20O2 256.15 1.3375 3.11 3.466 2 1 37.3 9 0 19 0 InChI=1S/C17H20O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,18H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+ APVCOKXFZCKIQG-YNQQSWPQSA-N CCCC(=O)/C=C/C=C/C=C/C#CC#CCCCO NPC284224 17-Hydroxy-Heptadeca-7,9-Diene-11,13-Diyn-4-One (7E,9E)-17-hydroxyheptadeca-7,9-dien-11,13-diyn-4-one CHEMBL342676 44359771 UNPD148817 NPC284224 C17H22O2 258.16 1.2668 3.11 3.508 2 1 37.3 10 0 19 0 InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,18H,2,11-16H2,1H3/b6-4+,10-8+ LNUGFLAFCOXHNN-ONNLMXTPSA-N CCCC(=O)CC/C=C/C=C/C#CC#CCCCO NPC476189 17-Methoxydihydropseurata C CHEMBL552194 45269923 NPC476189 C23H36O7 424.25 -1.7989 3.22 0.81 7 3 113.29 12 4 30 0 InChI=1S/C23H36O7/c1-11(24)30-17-6-7-22(4)14(21(17,2)3)9-16(26)23-15(22)8-13(25)18(20(23)28)12(10-29-5)19(23)27/h12,14-20,26-28H,6-10H2,1-5H3/t12-,14+,15-,16+,17-,18+,19+,20+,22+,23-/m0/s1 VGLJFHNDCOXSLD-XXKYNMLDSA-N COC[C@H]1[C@@H]2C(=O)C[C@@H]3[C@]([C@@H]1O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CC[C@@H](C1(C)C)OC(=O)C NPC65120 18Alpha-Glycyrrhetic Acid (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid CHEMBL378653 12193680 NPC65120 C30H46O4 470.34 1.6831 4.32 6.745 4 2 74.6 10 5 34 1 InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21?,22+,23-,26-,27+,28+,29-,30-/m1/s1 MPDGHEJMBKOTSU-NFYGSHHYSA-N O=C1C=C2[C@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C(C1CC2)(C)C)O)C)C)C(=O)O NPC4036 18Beta-Glycyrrhetic Acid (2S,4aS,6aR,6aS,6bR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid CHEMBL208873 9897771 NPC4036 C30H46O4 470.34 1.6831 4.32 6.745 4 2 74.6 10 5 34 1 InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21?,22-,23+,26+,27-,28-,29+,30+/m0/s1 MPDGHEJMBKOTSU-AWOGJAJBSA-N O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C(C1CC2)(C)C)O)C)C)C(=O)O NPC11250 18-Oxoferruginol (1R,4aS,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde CHEMBL1277662 52946772 UNPD144775 NPC11250 C20H28O2 300.21 0.4885 3.44 6.131 1 1 37.3 7 3 22 1 InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,12-21)8-5-9-20(18,4)16(14)11-17(15)22/h10-13,18,22H,5-9H2,1-4H3/t18-,19-,20+/m0/s1 BYISLTMARMJFNI-SLFFLAALSA-N O=C[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)O)C NPC197428 19Alpha-Acetoxy-7Beta,28-Dihydroxyarbor-1,9(11)-Dien-3-One [(1R,3S,3aR,5aS,5bS,6S,7aR,11aS,13aR,13bR)-6-hydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,13,13b-decahydro-1H-cyclopenta[a]chrysen-1-yl] acetate CHEMBL1835874 56599867 UNPD204386 NPC197428 C32H48O5 512.35 1.7426 4.43 6.151 5 2 83.83 14 5 37 1 InChI=1S/C32H48O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9-11,18,21-24,26-27,33,35H,12-17H2,1-8H3/t21-,22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1 UQQISWXMPCJXQY-DMDMSIRMSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)OC(=O)C)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)C NPC88868 1'-Acetoxychavicol Acetate [4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate CHEMBL323727 119104 ZINC000000899803 NPC88868 C13H14O4 234.09 0.4947 2.45 3.011 3 0 52.6 8 1 17 0 InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1 JAMQIUWGGBSIKZ-ZDUSSCGKSA-N C=C[C@@H](c1ccc(cc1)OC(=O)C)OC(=O)C NPC191415 1-Acetyl-Beta-Carboline 1-(9H-pyrido[3,4-b]indol-1-yl)ethanone CHEMBL1682931 638667 ZINC000013305154 25187 NPC191415 C13H10N2O 210.08 -0.6743 2.56 2.79 3 1 45.75 2 3 16 0 InChI=1S/C13H10N2O/c1-8(16)12-13-10(6-7-14-12)9-4-2-3-5-11(9)15-13/h2-7,15H,1H3 NXZSUJKPVSDFNF-UHFFFAOYSA-N CC(=O)c1nccc2c1[nH]c1c2cccc1 NPC32862 1Alpha,4Beta,10Alpha-Trihydroxy-5Betahguai-7(11),8-Dien-12,8-Olide (5R,5aS,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one CHEMBL2386506 71725779 UNPD225703 NPC32862 C15H20O5 280.13 -0.1818 2.56 0.379 5 3 86.99 6 3 20 0 InChI=1S/C15H20O5/c1-8-9-6-11-13(2,17)4-5-15(11,19)14(3,18)7-10(9)20-12(8)16/h7,11,17-19H,4-6H2,1-3H3/t11-,13+,14-,15+/m1/s1 HPNXJLIPUVXDNH-BEAPCOKYSA-N CC1=C2C[C@@H]3[C@@](C)(O)CC[C@]3([C@](C=C2OC1=O)(C)O)O NPC474716 1Alpha,5Alpha-Bisacetoxy-8-Angeloyloxy-3Beta, 4Beta-Epoxy-Bisabola-7(14),10-Dien-2-One [2-[(1S,2R,4S,6S)-2,4-diacetyloxy-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate CHEMBL480078 10527460 NPC474716 C24H32O8 448.21 2.5462 3.22 2.238 8 0 108.5 18 2 32 1 InChI=1S/C24H32O8/c1-9-13(4)23(28)31-17(11-10-12(2)3)14(5)18-19(29-15(6)25)21(27)24(8)22(32-24)20(18)30-16(7)26/h9-10,17-20,22H,5,11H2,1-4,6-8H3/b13-9-/t17?,18?,19-,20+,22-,24+/m0/s1 ZCWNIRCWJUACBO-WQBDFGMASA-N C/C=C(\C(=O)OC(C(=C)C1[C@@H](OC(=O)C)[C@@H]2O[C@@]2(C(=O)[C@H]1OC(=O)C)C)CC=C(C)C)/C NPC470926 1-Benzyl-2-Methyl-3,4-Dihydro-1H-Isoquinoline 1-benzyl-2-methyl-3,4-dihydro-1H-isoquinoline CHEMBL2316504 440630 NPC470926 C17H19N 237.15 0.3947 3.22 6.533 1 0 3.24 3 3 18 1 InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3 VKRKVLLLTIHDEF-UHFFFAOYSA-N CN1CCc2c(C1Cc1ccccc1)cccc2 NPC284865 1Beta,2Alpha,19Alpha-Trihydroxy-3-Oxo-12-Ursen-28-Oic Acid (1R,2R,4aS,6aS,6aS,6bR,8aR,11R,12S,12aR,14bS)-1,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid CHEMBL518162 11730824 UNPD100342 NPC284865 C30H46O6 502.33 0.3891 4.1 4.602 6 4 115.06 12 5 36 0 InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-21,23,31,33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,20+,21-,23-,26-,27-,28+,29-,30+/m1/s1 DOADEZLVINXRRP-KZJJSQHKSA-N O[C@@H]1[C@@H](O)[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C NPC469987 1Beta,3Beta-Dihydroxyfriedelane (1R,3S,4R,4aR,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-1,3-diol CHEMBL1641909 50900237 NPC469987 C30H52O2 444.4 1.7201 4.54 11.574 2 2 40.46 10 5 32 1 InChI=1S/C30H52O2/c1-19-20(31)17-21(32)24-27(19,5)10-9-22-28(24,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(22,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24+,26+,27+,28+,29+,30-/m0/s1 QBUHMHYOJMSWCT-GQDZGCLGSA-N O[C@H]1C[C@@H](O)[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C NPC118964 1Beta-Hydroxy-2-Oxopomolic Acid (1R,2R,4aS,6aS,6aS,6bR,8aS,10R,12S,12aR,14bS)-1,10,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid CHEMBL461068 10625284 UNPD90282 NPC118964 C30H46O6 502.33 0.2824 4.1 5.066 6 4 115.06 12 5 36 1 InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-19,21-23,32-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1 VBLIMTVKFVIDFU-PAZRJNPVSA-N O=C1[C@@H](O)[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C NPC471916 1Beta-Hydroxy-6Alpha,7Alpha-Epoxy-8,11-Dioxoeremophil-12-Nor-9-Ene (1aS,4R,7S,7aR,7bR)-1a-acetyl-4-hydroxy-7,7a-dimethyl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one CHEMBL3298262 90683033 NPC471916 C14H18O4 250.12 -0.9791 2.56 -0.321 4 1 66.9 5 3 18 0 InChI=1S/C14H18O4/c1-7-4-5-10(16)9-6-11(17)14(8(2)15)12(18-14)13(7,9)3/h6-7,10,12,16H,4-5H2,1-3H3/t7-,10+,12+,13+,14-/m0/s1 UWDXYEATJAHOGO-DBKVLCLLSA-N O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@]1([C@@H]2O1)C(=O)C)C)C NPC310662 1Beta-Hydroxycryptotanshinone (1R,9R)-9-hydroxy-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL485279 10245003 UNPD191422 NPC310662 C19H20O4 312.14 -0.5334 3.11 2.938 4 1 63.6 4 4 23 0 InChI=1S/C19H20O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9,12,20H,6-8H2,1-3H3/t9-,12+/m0/s1 GEWNOYPIMWDSBC-JOYOIKCWSA-N C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1[C@H](O)CCC2(C)C NPC194970 1Beta-P-Coumaroyloxypolygodial [(1R,4aS,8R,8aS)-7,8-diformyl-4,4,8a-trimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL2333577 14241022 UNPD141956 NPC194970 C24H28O5 396.19 0.3943 3.55 5.106 4 1 80.67 10 3 29 1 InChI=1S/C24H28O5/c1-23(2)13-12-21(24(3)19(15-26)17(14-25)7-10-20(23)24)29-22(28)11-6-16-4-8-18(27)9-5-16/h4-9,11,14-15,19-21,27H,10,12-13H2,1-3H3/b11-6+/t19-,20-,21+,24+/m0/s1 OOBNDBQPMFZTTD-TWEQYNAUSA-N O=C[C@H]1C(=CC[C@@H]2[C@]1(C)[C@@H](CCC2(C)C)OC(=O)/C=C/c1ccc(cc1)O)C=O NPC199335 1-Butyrylphloroglucinol-Beta-D-Glucopyranoside 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-1-one CHEMBL2152488 51357548 UNPD220967 NPC199335 C16H22O9 358.13 -3.5935 2.23 -0.448 6 6 156.91 13 2 25 1 InChI=1S/C16H22O9/c1-2-3-8(19)12-9(20)4-7(18)5-10(12)24-16-15(23)14(22)13(21)11(6-17)25-16/h4-5,11,13-18,20-23H,2-3,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 WVNHYQZOJMNKPX-YMILTQATSA-N CCCC(=O)c1c(cc(cc1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC157554 1-Feruloyl-Beta-D-Glucose [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL1778418 13962928 ZINC000013507070 7773 NPC157554 C16H20O9 356.11 -2.2952 2.23 -0.075 7 5 145.91 12 2 25 0 InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16+/m1/s1 JWRQVQWBNRGGPK-PMQCXRHVSA-N OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC317642 1H-Benzimidazol-2-Amine 1H-benzimidazol-2-amine CHEMBL305513 13624 NPC317642 C7H7N3 133.06 -0.4695 1.9 2.148 3 3 47.91 0 2 10 0 InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10) JWYUFVNJZUSCSM-UHFFFAOYSA-N N=c1[nH]c2c([nH]1)cccc2 NPC275462 1-Hexanol hexan-1-ol CHEMBL14085 8103 UNPD7758 34396 NPC275462 C6H14O 102.1 -1.5494 2.01 1.989 1 1 20.23 6 0 7 0 InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 ZSIAUFGUXNUGDI-UHFFFAOYSA-N CCCCCCO NPC178306 1-Hexene hex-1-ene CHEMBL1548726 11597 ZINC000001699506 9519 NPC178306 C6H12 84.09 0.4384 2.12 3.388 0 0 0 4 0 6 0 InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3 LIKMAJRDDDTEIG-UHFFFAOYSA-N CCCCC=C NPC184964 1H-Indol-5-Ol 1H-indol-5-ol CHEMBL404923 16054 28433 NPC184964 C8H7NO 133.05 -0.8807 2.12 1.276 1 2 36.02 1 2 10 0 InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H LMIQERWZRIFWNZ-UHFFFAOYSA-N Oc1ccc2c(c1)cc[nH]2 NPC305607 1H-Pyridin-4-One 1H-pyridin-4-one CHEMBL237459 12290 NPC305607 C5H5NO 95.04 -1.004 1.79 0.433 2 1 29.1 0 1 7 0 InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7) GCNTZFIIOFTKIY-UHFFFAOYSA-N O=c1cc[nH]cc1 NPC60553 1H-Quinolin-2-One 1H-quinolin-2-one CHEMBL186422 6038 UNPD87681 NPC60553 C9H7NO 145.05 -0.4603 2.23 2.565 1 1 33.12 1 2 11 0 InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) LISFMEBWQUVKPJ-UHFFFAOYSA-N Oc1ccc2c(n1)cccc2 NPC204867 1-Hydroxy-10-Methylacridin-9-One 1-hydroxy-10-methylacridin-9-one CHEMBL1288799 5376484 ZINC000006523722 10464 NPC204867 C14H11NO2 225.08 -0.6086 2.67 2.794 2 1 40.54 2 3 17 0 InChI=1S/C14H11NO2/c1-15-10-6-3-2-5-9(10)14(17)13-11(15)7-4-8-12(13)16/h2-8,16H,1H3 NHYDBJFGZCQFEO-UHFFFAOYSA-N Cn1c2ccccc2c(=O)c2c1cccc2O NPC73416 1-Hydroxy-2-Methoxyanthracene-9,10-Dione 1-hydroxy-2-methoxyanthracene-9,10-dione CHEMBL451977 80103 ZINC000004042240 NPC73416 C15H10O4 254.06 -1.0397 2.67 2.245 2 1 63.6 3 3 19 0 InChI=1S/C15H10O4/c1-19-11-7-6-10-12(15(11)18)14(17)9-5-3-2-4-8(9)13(10)16/h2-7,18H,1H3 BYQWRZGQEZAOPQ-UHFFFAOYSA-N COc1ccc2c(c1O)C(=O)c1c(C2=O)cccc1 NPC142956 1-Hydroxy-2-Methyl-Anthraquinone 1-hydroxy-2-methylanthracene-9,10-dione CHEMBL42302 160817 ZINC000004783164 29956 NPC142956 C15H10O3 238.06 -0.3459 2.78 2.801 2 1 54.37 2 3 18 0 InChI=1S/C15H10O3/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3 CZODYZFOLUNSFR-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1ccc(c2O)C NPC206109 1-Hydroxy-3-Methoxy-10-Methylacridin-9-One 1-hydroxy-3-methoxy-10-methylacridin-9-one CHEMBL1094824 5377412 UNPD154665 NPC206109 C15H13NO3 255.09 -0.6604 2.67 2.35 2 1 49.77 4 3 19 0 InChI=1S/C15H13NO3/c1-16-11-6-4-3-5-10(11)15(18)14-12(16)7-9(19-2)8-13(14)17/h3-8,17H,1-2H3 OCUBFJMZYYIVBO-UHFFFAOYSA-N COc1cc(O)c2c(c1)n(C)c1c(c2=O)cccc1 NPC110799 1Isopimara-8,15-Dien-3Beta-Ol (2S,4aS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-2-ol CHEMBL254635 10108199 ZINC000028968205 NPC110799 C20H32O 288.25 2.2745 3.55 5.558 1 1 20.23 6 3 21 1 InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,16-17,21H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m0/s1 UPEXJUYHODZFMO-QGZVKYPTSA-N C=C[C@@]1(C)CCC2=C(C1)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O NPC133836 1-Isothiocyanato-2-Methylpropane 1-isothiocyanato-2-methylpropane CHEMBL3593941 68960 UNPD163734 NPC133836 C5H9NS 115.05 0.6246 1.79 2.53 1 0 44.45 4 0 7 0 InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 NSDDRJXKROCWRZ-UHFFFAOYSA-N CC(CN=C=S)C NPC172064 1-Isothiocyanato-3-Methylsulfanylpropane 1-isothiocyanato-3-methylsulfanylpropane CHEMBL3186484 62351 UNPD142132 14754 NPC172064 C5H9NS2 147.02 0.4682 1.68 2.846 1 0 69.75 5 0 8 0 InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3 LDKSCZJUIURGMW-UHFFFAOYSA-N CSCCCN=C=S NPC171713 1-Isothiocyanato-4-[(R)-Methylsulfinyl]Butane 1-isothiocyanato-4-[(R)-methylsulfinyl]butane CHEMBL128136 9577379 ZINC000002557133 NPC171713 C6H11NOS2 177.03 -0.9316 1.68 1.175 2 0 80.73 6 0 10 0 InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1 SUVMJBTUFCVSAD-SNVBAGLBSA-N S=C=NCCCC[S@](=O)C NPC140734 1-Isothiocyanato-5-[(S)-Methylsulfinyl]Pentane 1-isothiocyanato-5-[(S)-methylsulfinyl]pentane CHEMBL3337754 51548324 UNPD86832 NPC140734 C7H13NOS2 191.04 -1.2196 1.79 1.533 2 0 80.73 7 0 11 0 InChI=1S/C7H13NOS2/c1-11(9)6-4-2-3-5-8-7-10/h2-6H2,1H3/t11-/m0/s1 IUUQPVQTAUKPPB-NSHDSACASA-N S=C=NCCCCC[S@@](=O)C NPC266113 1-Isothiocyanato-6-(Methylthio)Hexane 1-isothiocyanato-6-methylsulfanylhexane CHEMBL574688 165224 UNPD109695 NPC266113 C8H15NS2 189.06 -0.3958 2.01 3.92 1 0 69.75 8 0 11 0 InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3 YIBXPFAXPUDDTK-UHFFFAOYSA-N CSCCCCCCN=C=S NPC259134 1-Methoxy-4-[(Z)-Prop-1-Enyl]Benzene 1-methoxy-4-[(Z)-prop-1-enyl]benzene CHEMBL1468832 1549040 UNPD113759 32705 NPC259134 C10H12O 148.09 0.8555 2.45 3.979 0 0 9.23 4 1 11 0 InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3- RUVINXPYWBROJD-ARJAWSKDSA-N C/C=C\c1ccc(cc1)OC NPC285731 1-Methoxybrassinin methyl N-[(1-methoxyindol-3-yl)methyl]carbamodithioate CHEMBL2442575 3037463 UNPD159524 13854 NPC285731 C12H14N2OS2 266.05 1.5058 2.23 2.936 1 0 90.62 7 2 17 0 InChI=1S/C12H14N2OS2/c1-15-14-8-9(7-13-12(16)17-2)10-5-3-4-6-11(10)14/h3-6,8H,7H2,1-2H3,(H,13,16) KFZBENSULWNJKD-UHFFFAOYSA-N CSC(=NCc1cn(c2c1cccc2)OC)S NPC266249 1-Methoxycarbonyl-Beta-Carboline methyl 9H-pyrido[3,4-b]indole-1-carboxylate CHEMBL2229719 597266 ZINC000001095283 NPC266249 C13H10N2O2 226.07 -0.4092 2.45 2.846 4 1 54.98 3 3 17 0 InChI=1S/C13H10N2O2/c1-17-13(16)12-11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-7,15H,1H3 FRNCTTUBAHKEBZ-UHFFFAOYSA-N COC(=O)c1nccc2c1[nH]c1c2cccc1 NPC196765 1-Methoxyerythrabyssin Ii (6aR,11aR)-1-methoxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL401566 24761044 ZINC000029042092 NPC196765 C26H30O5 422.21 2.1293 3.77 4.291 0 2 68.15 12 4 31 0 InChI=1S/C26H30O5/c1-14(2)6-8-17-20(27)11-10-16-19-13-30-22-12-21(28)18(9-7-15(3)4)25(29-5)23(22)26(19)31-24(16)17/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3/t19-,26+/m0/s1 SHSISVOIQZYVQR-AFMDSPMNSA-N COc1c2c(OC[C@@H]3[C@H]2Oc2c3ccc(c2CC=C(C)C)O)cc(c1CC=C(C)C)O NPC1527 1-Methoxyphenazine 1-methoxyphenazine CHEMBL1802197 76137 UNPD149499 NPC1527 C13H10N2O 210.08 -0.0518 2.56 3.164 2 0 35.01 2 3 16 0 InChI=1S/C13H10N2O/c1-16-12-8-4-7-11-13(12)15-10-6-3-2-5-9(10)14-11/h2-8H,1H3 ZYDGCYWJDWIJCS-UHFFFAOYSA-N COc1cccc2c1nc1ccccc1n2 NPC257490 1-Methyl-2-Phenylquinolin-4-One 1-methyl-2-phenylquinolin-4-one CHEMBL277048 776143 UNPD109805 NPC257490 C16H13NO 235.1 -0.234 3 5.714 2 0 20.31 2 3 18 1 InChI=1S/C16H13NO/c1-17-14-10-6-5-9-13(14)16(18)11-15(17)12-7-3-2-4-8-12/h2-11H,1H3 AFKNCQDBTBDPOQ-UHFFFAOYSA-N O=c1cc(c2ccccc2)n(c2c1cccc2)C NPC34764 1-Methyl-4-Prop-1-En-2-Ylcyclohexene 1-methyl-4-prop-1-en-2-ylcyclohexene CHEMBL15799 22311 38276 NPC34764 C10H16 136.13 2.1424 2.56 3.729 0 0 0 3 1 10 0 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 XMGQYMWWDOXHJM-UHFFFAOYSA-N CC1=CCC(CC1)C(=C)C NPC1268 1-Methylchrysophanol 8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione CHEMBL454477 13412789 UNPD163037 NPC1268 C16H12O4 268.07 -0.3977 2.78 2.146 2 1 63.6 4 3 20 0 InChI=1S/C16H12O4/c1-8-6-10-14(12(7-8)20-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3 KVRUANCWPQJDMF-UHFFFAOYSA-N COc1cc(C)cc2c1C(=O)c1c(C2=O)cccc1O NPC139416 1-Methylnaphthalene 1-methylnaphthalene CHEMBL383808 7002 ZINC000001666852 34880 NPC139416 C11H10 142.08 0.642 2.67 6.261 0 0 0 1 2 11 1 InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 QPUYECUOLPXSFR-UHFFFAOYSA-N Cc1cccc2c1cccc2 NPC157479 1N-[14-(1-Dimethylaminoethyl)-2,15-Dimethyl-(1S,7S,10R,11S)-Tetracyclo[8.7.0.02,7.011,15]Heptadec-13-En-5-Yl]-1N,3,4-Trimethyl-(E)-2-Pentenamide (E)-N-[(3S,5S,8R,9S,10S,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide CHEMBL424100 10961666 UNPD189781 NPC157479 C31H52N2O 468.41 2.0736 4.54 8.166 3 0 23.55 15 4 34 1 InChI=1S/C31H52N2O/c1-20(2)21(3)18-29(34)33(9)24-14-16-30(5)23(19-24)10-11-25-27-13-12-26(22(4)32(7)8)31(27,6)17-15-28(25)30/h12,18,20,22-25,27-28H,10-11,13-17,19H2,1-9H3/b21-18+/t22-,23-,24-,25-,27-,28-,30-,31+/m0/s1 BWTGOLYEGGOWMU-KFDGPNQLSA-N CC(/C(=C/C(=O)N([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C)C)C)/C)C NPC247060 1N-[14-[1-Dimethylamino-(1S)-Ethyl]-4-Hydroxy-2,15-Dimethyl-(1S,2R,4R,5R,10S,11S,15S)-Tetracyclo[8.7.0.02,7.011,15]Heptadeca-6,13-Dien-5-Yl]-2-Methyl-(E)-2-Butenamide (E)-N-[(2R,3R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide CHEMBL146080 10906319 UNPD184430 NPC247060 C28H44N2O2 440.34 2.2925 4.1 5.115 4 2 56.06 13 4 32 1 InChI=1S/C28H44N2O2/c1-8-17(2)26(32)29-24-15-19-9-10-20-22-12-11-21(18(3)30(6)7)27(22,4)14-13-23(20)28(19,5)16-25(24)31/h8,11,15,18,20,22-25,31H,9-10,12-14,16H2,1-7H3,(H,29,32)/b17-8+/t18-,20-,22-,23-,24+,25+,27+,28-/m0/s1 SFKQLDFGZQMCLQ-QBHBXPQWSA-N C/C=C(/C(=N[C@@H]1C=C2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@]1([C@H]3CC=C1[C@@H](N(C)C)C)C)O)\C NPC329743 1-O-Acetylmethyl Rocaglate (1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid CHEMBL517992 44575584 NPC329743 C29H28O9 520.17 -1.9866 3.66 4.957 5 2 120.75 14 5 38 0 InChI=1S/C29H28O9/c1-16(30)37-26-23(27(31)32)24(17-8-6-5-7-9-17)29(18-10-12-19(34-2)13-11-18)28(26,33)25-21(36-4)14-20(35-3)15-22(25)38-29/h5-15,23-24,26,33H,1-4H3,(H,31,32)/t23-,24-,26-,28+,29+/m1/s1 XGFHSPORRWHGPC-IDAMAFBJSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O)OC(=O)C)c(OC)cc(c3)OC NPC20360 1-O-Acetylrocaglaol [(1R,3S,3aR,8bS)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate CHEMBL476922 11363545 UNPD175771 NPC20360 C28H28O7 476.18 -1.2499 3.77 5.905 3 1 83.45 12 5 35 1 InChI=1S/C28H28O7/c1-17(29)34-25-16-22(18-8-6-5-7-9-18)28(19-10-12-20(31-2)13-11-19)27(25,30)26-23(33-4)14-21(32-3)15-24(26)35-28/h5-15,22,25,30H,16H2,1-4H3/t22-,25+,27+,28-/m0/s1 CGFKKPRGWNMNFP-CEYYOHNYSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H](C[C@H]1c1ccccc1)OC(=O)C)c(OC)cc(c3)OC NPC473924 1-O-Caffeoyl-Beta-D-Apiofuranosyl-(1->6)-Beta-D-Glucopyranoside [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL455347 44558989 NPC473924 C20H26O13 474.14 -4.1124 2.23 -1.502 11 8 215.83 16 3 33 2 InChI=1S/C20H26O13/c21-7-20(29)8-31-19(17(20)28)30-6-12-14(25)15(26)16(27)18(32-12)33-13(24)4-2-9-1-3-10(22)11(23)5-9/h1-5,12,14-19,21-23,25-29H,6-8H2/b4-2+/t12-,14-,15+,16-,17+,18+,19-,20-/m0/s1 LULOGYYPGZOKQW-IRXYIGQESA-N OC[C@]1(O)CO[C@@H]([C@H]1O)OC[C@@H]1O[C@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC232880 1-O-Caffeoyl-Beta-D-Glucopyranoside [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL482242 5281761 ZINC000004098724 NPC232880 C15H18O9 342.1 -2.7037 2.12 -0.165 7 6 156.91 11 2 24 1 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1 WQSDYZZEIBAPIN-VBQORRLJSA-N OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC126984 1-O-Deacetyl-1-O-Benzoylohchinolide B CHEMBL506953 11433925 UNPD146928 NPC126984 C40H46O10 686.31 1.5955 4.76 6.291 9 0 127.57 16 7 50 1 InChI=1S/C40H46O10/c1-8-21(2)36(43)50-35-33-34-38(5,20-46-33)29(47-23(4)41)18-30(49-37(44)24-12-10-9-11-13-24)39(34,6)28-17-31(42)48-27-16-26(25-14-15-45-19-25)22(3)32(27)40(28,35)7/h8-15,19,26-30,33-35H,16-18,20H2,1-7H3/b21-8+/t26-,27+,28-,29-,30+,33-,34+,35-,38-,39+,40-/m1/s1 XAZZMXXFVRTLFW-MSEKIEPGSA-N C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C2)c1ccoc1)(C)[C@@H](OC(=O)c1ccccc1)C[C@H]3OC(=O)C)C)\C NPC27541 1-O-Deacetyl-1-O-Tigloylohchinolide A CHEMBL453337 11239365 UNPD102819 NPC27541 C40H46O10 686.31 1.5955 4.76 6.291 9 0 127.57 16 7 50 1 InChI=1S/C40H46O10/c1-8-21(2)36(43)49-30-18-29(47-23(4)41)38(5)20-46-33-34(38)39(30,6)28-17-31(42)48-27-16-26(25-14-15-45-19-25)22(3)32(27)40(28,7)35(33)50-37(44)24-12-10-9-11-13-24/h8-15,19,26-30,33-35H,16-18,20H2,1-7H3/b21-8+/t26-,27+,28-,29-,30+,33-,34+,35-,38-,39+,40-/m1/s1 YEENTMJDONCLMX-MSEKIEPGSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC(=O)O[C@@H]4C(=C(C)[C@@H](C4)c4ccoc4)[C@]1(C)[C@@H]([C@@H]3OC2)OC(=O)c1ccccc1)C)\C NPC29695 1-O-Deacetyl-1-O-Tigloylohchinolide B CHEMBL507680 11181409 UNPD142833 NPC29695 C38H48O10 664.32 2.9492 4.54 4.542 9 0 127.57 18 6 48 0 InChI=1S/C38H48O10/c1-10-19(3)34(41)47-28-16-27(45-22(6)39)36(7)18-44-31-32(36)37(28,8)26-15-29(40)46-25-14-24(23-12-13-43-17-23)21(5)30(25)38(26,9)33(31)48-35(42)20(4)11-2/h10-13,17,24-28,31-33H,14-16,18H2,1-9H3/b19-10+,20-11+/t24-,25+,26-,27-,28+,31-,32+,33-,36-,37+,38-/m1/s1 XIBRUGXOAJNWGD-RZCUOKHCSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC(=O)O[C@@H]4C(=C(C)[C@@H](C4)c4ccoc4)[C@@]1([C@@H]([C@@H]3OC2)OC(=O)/C(=C/C)/C)C)C)\C NPC118086 1-O-Deacetylohchinolide A CHEMBL452119 11296398 UNPD151748 NPC118086 C35H40O9 604.27 -0.1274 4.32 4.554 8 1 121.5 12 7 44 0 InChI=1S/C35H40O9/c1-18-22(21-11-12-40-16-21)13-23-28(18)35(5)24(14-27(38)43-23)34(4)25(37)15-26(42-19(2)36)33(3)17-41-29(30(33)34)31(35)44-32(39)20-9-7-6-8-10-20/h6-12,16,22-26,29-31,37H,13-15,17H2,1-5H3/t22-,23+,24-,25+,26-,29-,30+,31-,33-,34+,35-/m1/s1 AWJAWGVIFNYCFB-QCESWYFESA-N CC(=O)O[C@@H]1C[C@H](O)[C@]2([C@@H]3[C@]1(C)CO[C@H]3[C@H]([C@@]1([C@@H]2CC(=O)O[C@@H]2C1=C(C)[C@@H](C2)c1ccoc1)C)OC(=O)c1ccccc1)C NPC475066 1-O-Deacetylohchinolide B CHEMBL495473 11421886 NPC475066 C33H42O9 582.28 1.2263 4.1 2.805 8 1 121.5 14 6 42 0 InChI=1S/C33H42O9/c1-8-16(2)30(37)42-29-27-28-31(5,15-39-27)24(40-18(4)34)13-23(35)32(28,6)22-12-25(36)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,29)7/h8-10,14,20-24,27-29,35H,11-13,15H2,1-7H3/b16-8+/t20-,21+,22-,23+,24-,27-,28+,29-,31-,32+,33-/m1/s1 LHFRBMWFNLUYCY-ABMVXICKSA-N C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C2)c1ccoc1)(C)[C@H](C[C@H]3OC(=O)C)O)C)\C NPC90336 1-O-Formylaglafoline methyl (1R,2R,3S,3aR,8bS)-1-formyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate CHEMBL558707 10839697 UNPD99103 NPC90336 C29H28O9 520.17 -1.8144 3.66 5.042 5 1 109.75 14 5 38 1 InChI=1S/C29H28O9/c1-33-19-12-10-18(11-13-19)29-24(17-8-6-5-7-9-17)23(27(31)36-4)26(37-16-30)28(29,32)25-21(35-3)14-20(34-2)15-22(25)38-29/h5-16,23-24,26,32H,1-4H3/t23-,24-,26-,28+,29+/m1/s1 HMAGEEKSMOZIOP-IDAMAFBJSA-N O=CO[C@@H]1[C@H](C(=O)OC)[C@H]([C@]2([C@]1(O)c1c(OC)cc(cc1O2)OC)c1ccc(cc1)OC)c1ccccc1 NPC164340 1-Oxo-2H-Isoquinoline-4-Carboxylic Acid 1-oxo-2H-isoquinoline-4-carboxylic acid CHEMBL1483323 643161 40884 NPC164340 C10H7NO3 189.04 -0.7001 2.12 1.839 3 2 70.42 3 2 14 0 InChI=1S/C10H7NO3/c12-9-7-4-2-1-3-6(7)8(5-11-9)10(13)14/h1-5H,(H,11,12)(H,13,14) IMEDZEDITFIMAK-UHFFFAOYSA-N OC(=O)c1cnc(c2c1cccc2)O NPC51079 1-Oxocryptotanshinone (1R)-1,6,6-trimethyl-1,2,7,8-tetrahydronaphtho[1,2-g][1]benzofuran-9,10,11-trione CHEMBL519694 9995530 ZINC000015165369 NPC51079 C19H18O4 310.12 0.0363 3.11 2.895 4 0 60.44 3 4 23 0 InChI=1S/C19H18O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,9H,6-8H2,1-3H3/t9-/m0/s1 FUWBBIWGILZPAC-VIFPVBQESA-N C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1C(=O)CCC2(C)C NPC109514 1-Oxomiltirone 8,8-dimethyl-2-propan-2-yl-6,7-dihydrophenanthrene-3,4,5-trione CHEMBL485479 9971798 UNPD186182 30126 NPC109514 C19H20O3 296.14 1.0651 3.22 4.254 3 0 51.21 5 3 22 0 InChI=1S/C19H20O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10H,7-8H2,1-4H3 VPIMKJVQYOXHSS-UHFFFAOYSA-N CC(C1=Cc2ccc3c(c2C(=O)C1=O)C(=O)CCC3(C)C)C NPC52403 1-Pentanol pentan-1-ol CHEMBL14568 6276 UNPD178460 37206 NPC52403 C5H12O 88.09 -1.2614 1.9 1.42 1 1 20.23 5 0 6 0 InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3 AMQJEAYHLZJPGS-UHFFFAOYSA-N CCCCCO NPC245966 1-Phenylprop-2-En-1-One 1-phenylprop-2-en-1-one CHEMBL3099615 13028 32611 NPC245966 C9H8O 132.06 0.337 2.34 3.22 1 0 17.07 2 1 10 0 InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2 KUIZKZHDMPERHR-UHFFFAOYSA-N C=CC(=O)c1ccccc1 NPC326758 1-Propylsulfinylsulfanylpropane 1-propylsulfinylsulfanylpropane CHEMBL1224166 74761 NPC326758 C6H14OS2 166.05 -0.3808 1.79 0.969 1 0 61.58 7 0 9 0 InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3 XPRZAEWSYWTDSQ-UHFFFAOYSA-N CCCSS(=O)CCC NPC70290 1R,9S-Hydrastine (3R)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one CHEMBL475536 442247 ZINC000019796064 NPC70290 C21H21NO6 383.14 -0.2155 3 2.577 3 0 66.46 6 5 28 0 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19-/m1/s1 JZUTXVTYJDCMDU-RTBURBONSA-N COc1c(OC)ccc2c1C(=O)O[C@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2 NPC40209 1-Tert-Butyl-2-Methoxy-4-Methyl-3,5-Dinitrobenzene 1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene CHEMBL1373568 6753 UNPD149546 NPC40209 C12H16N2O5 268.11 3.4666 2.01 4.033 0 0 95.51 11 1 19 0 InChI=1S/C12H16N2O5/c1-7-9(13(15)16)6-8(12(2,3)4)11(19-5)10(7)14(17)18/h6H,1-5H3 SUAUILGSCPYJCS-UHFFFAOYSA-N COc1c(N(=O)=O)c(C)c(cc1C(C)(C)C)N(=O)=O NPC186385 2-((1S,6S)-3-Methyl-6-(Prop-1-En-2-Yl)Cyclohex-2-Enyl)-5-Pentylbenzene-1,3-Diol 2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol CHEMBL3810140 36688143 ZINC000001530831 NPC186385 C21H30O2 314.22 0.55 3.55 6.336 0 2 40.46 11 2 23 1 InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m1/s1 QHMBSVQNZZTUGM-MSOLQXFVSA-N CCCCCc1cc(O)c(c(c1)O)[C@H]1C=C(C)CC[C@@H]1C(=C)C NPC69649 2-(2-((1R,4As,5R,8As)-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Ethyl)But-2-Ene-1,4-Diol (Z)-2-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]but-2-ene-1,4-diol CHEMBL468763 44577208 ZINC000040892189 NPC69649 C20H34O3 322.25 0.1934 3.33 3.654 3 3 60.69 11 2 23 0 InChI=1S/C20H34O3/c1-15-5-8-18-19(2,14-23)10-4-11-20(18,3)17(15)7-6-16(13-22)9-12-21/h9,17-18,21-23H,1,4-8,10-14H2,2-3H3/b16-9-/t17-,18-,19+,20+/m1/s1 FUHGIRXMYOFRFO-MBLHVHFBSA-N OC/C=C(/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)CO)\CO NPC225884 2-(2,4-Dihydroxyphenyl)-5-(E)-Propenylbenzofuran 4-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]benzene-1,3-diol CHEMBL2147420 10355545 UNPD81652 NPC225884 C17H14O3 266.09 -0.1674 3 4.485 0 2 53.6 5 3 20 0 InChI=1S/C17H14O3/c1-2-3-11-4-7-16-12(8-11)9-17(20-16)14-6-5-13(18)10-15(14)19/h2-10,18-19H,1H3/b3-2+ SDWZWUUOXFFJSA-NSCUHMNNSA-N C/C=C/c1ccc2c(c1)cc(o2)c1ccc(cc1O)O NPC41263 2-(2-Acetyl-3,5-Dihydroxyphenyl)Acetic Acid 2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid CHEMBL1609014 16196973 ZINC000013306196 NPC41263 C10H10O5 210.05 -1.3795 2.01 0.03 3 3 94.83 7 1 15 0 InChI=1S/C10H10O5/c1-5(11)10-6(3-9(14)15)2-7(12)4-8(10)13/h2,4,12-13H,3H2,1H3,(H,14,15) JAHPPWGWEUVLMS-UHFFFAOYSA-N OC(=O)Cc1cc(O)cc(c1C(=O)C)O NPC327481 2-(2-Amino-3-Phenyl-Propionylamino)-4-Methyl-Pentanoic Acid (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoic acid CHEMBL37879 76808;7010521 NPC327481 C15H22N2O3 278.16 -0.4946 2.56 1.754 5 3 95.91 12 1 20 0 InChI=1S/C15H22N2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1 RFCVXVPWSPOMFJ-STQMWFEESA-N N[C@H](C(=N[C@H](C(=O)O)CC(C)C)O)Cc1ccccc1 NPC13426 2-(2-Hydroxyphenyl)Acetate 2-(2-hydroxyphenyl)acetic acid CHEMBL240714 11970 UNPD54746 NPC13426 C8H8O3 152.05 -0.6653 2.01 1.273 2 2 57.53 4 1 11 0 InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) CCVYRRGZDBSHFU-UHFFFAOYSA-N OC(=O)Cc1ccccc1O NPC118788 2-(2-Methylbut-3-En-2-Yl)-5-(3-Methylbut-2-Enyl)Cyclohexa-2,5-Diene-1,4-Dione 2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione CHEMBL403123 24180642 UNPD198906 NPC118788 C16H20O2 244.15 3.3025 3 3.778 2 0 34.14 8 1 18 0 InChI=1S/C16H20O2/c1-6-16(4,5)13-10-14(17)12(9-15(13)18)8-7-11(2)3/h6-7,9-10H,1,8H2,2-5H3 IXIJAOCIIZYSQJ-UHFFFAOYSA-N C=CC(C1=CC(=O)C(=CC1=O)CC=C(C)C)(C)C NPC471753 2-(2-Methylpropylidene)Cyclopent-4-Ene-1,3-Dione 2-(2-methylpropylidene)cyclopent-4-ene-1,3-dione CHEMBL3113342 76328525 NPC471753 C9H10O2 150.07 0.5719 2.23 1.425 2 0 34.14 3 1 11 0 InChI=1S/C9H10O2/c1-6(2)5-7-8(10)3-4-9(7)11/h3-6H,1-2H3 DVWDTZYSDQYULE-UHFFFAOYSA-N CC(C=C1C(=O)C=CC1=O)C NPC471749 2-(3,4-Dihydroxybenzylidenyl)-3-(3,4-Dihydroxyphenyl)-4-Hydroxypentanedioic Acid (2Z)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxypentanedioic acid CHEMBL3112597 57620293 NPC471749 C18H16O9 376.08 -2.7969 2.45 0.576 5 7 175.75 13 2 27 1 InChI=1S/C18H16O9/c19-11-3-1-8(6-13(11)21)5-10(17(24)25)15(16(23)18(26)27)9-2-4-12(20)14(22)7-9/h1-7,15-16,19-23H,(H,24,25)(H,26,27)/b10-5- GRVCQHNOZLCUEA-YHYXMXQVSA-N OC(C(/C(=C/c1ccc(c(c1)O)O)/C(=O)O)c1ccc(c(c1)O)O)C(=O)O NPC270465 2-(3,4-Dihydroxyphenyl)-3,7-Dihydroxy-5-Methoxychromen-4-One 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxychromen-4-one CHEMBL470848 5281604 ZINC000005998785 2052 NPC270465 C16H12O7 316.06 -2.3927 2.45 1.9 2 4 116.45 7 3 23 0 InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3 RJBAXROZAXAEEM-UHFFFAOYSA-N COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)O NPC214138 2-(3,4-Dihydroxyphenyl)-5,6,7-Trihydroxy-3-Methoxychromen-4-One 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxy-3-methoxychromen-4-one CHEMBL478439 5320475 ZINC000014647295 16838 NPC214138 C16H12O8 332.05 -3.197 2.34 1.168 2 5 136.68 8 3 24 0 InChI=1S/C16H12O8/c1-23-16-14(22)11-10(5-9(19)12(20)13(11)21)24-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3 QZAXKZRZMAXPSF-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)O)O)c1ccc(c(c1)O)O NPC162313 2-(3,4-Dihydroxyphenyl)-5,6-Dihydroxy-7-Methoxychromen-4-One 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxychromen-4-one CHEMBL476314 31161 UNPD172643 16746 NPC162313 C16H12O7 316.06 -2.3966 2.45 1.018 1 4 116.45 7 3 23 0 InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 QWUHUBDKQQPMQG-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(c(c1)O)O NPC321011 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-2,3-Dihydrochromen-4-One 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL307893 11095 NPC321011 C15H12O6 288.06 -2.2747 2.45 0.363 1 4 107.22 5 3 21 0 InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2 SBHXYTNGIZCORC-UHFFFAOYSA-N Oc1cc2OC(CC(=O)c2c(c1)O)c1ccc(c(c1)O)O NPC130894 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3,6,8-Trimethoxychromen-4-One 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one CHEMBL307373 5386962 UNPD153944 NPC130894 C18H16O9 376.08 -2.8403 2.45 0.385 2 4 134.91 11 3 27 0 InChI=1S/C18H16O9/c1-24-16-11(21)10-12(22)17(25-2)14(7-4-5-8(19)9(20)6-7)27-15(10)18(26-3)13(16)23/h4-6,19-21,23H,1-3H3 AOOSHVWNBJZOEH-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC NPC176665 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3,8-Dimethoxychromen-4-One 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-dimethoxychromen-4-one CHEMBL162550 5748553 UNPD130774 NPC176665 C17H14O8 346.07 -2.7885 2.45 0.829 2 4 125.68 9 3 25 0 InChI=1S/C17H14O8/c1-23-15-11(21)6-10(20)12-13(22)17(24-2)14(25-16(12)15)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 RRYQDECFPVYHLR-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2OC)O)c1ccc(c(c1)O)O NPC223424 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxychromen-4-One;Hydrate 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;hydrate CHEMBL1707283 16219923 NPC223424 C21H20O11.H2O 448.1 -4.3921 2.56 0.349 6 7 186.37 11 4 32 1 InChI=1S/C21H20O11.H2O/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8;/h2-7,15,17-18,21-26,28-29H,1H3;1H2/t7-,15-,17+,18+,21-;/m0./s1 UGZLJOKGLBVBHF-IKGPWECESA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.O NPC203259 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One;Hydrate 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;hydrate CHEMBL1883743 45479757 NPC203259 C27H30O16.H2O 610.15 -6.139 2.67 -1.188 11 10 265.52 17 5 43 2 InChI=1S/C27H30O16.H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;/m0./s1 PGHSKTKIQIBATG-ZAAWVBGYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O.O NPC145038 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL33027 5378597 NPC145038 C21H20O12 464.1 -4.8921 2.45 -0.354 7 8 206.6 12 4 33 1 InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2 OVSQVDMCBVZWGM-UHFFFAOYSA-N OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C(C(C1O)O)O NPC134532 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[3,4,5-Trihydroxy-6-[(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxymethyl]Oxan-2-Yl]Oxychromen-4-One 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL32579 5293655 NPC134532 C27H30O16 610.15 -6.139 2.67 -1.188 11 10 265.52 17 5 43 2 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 IKGXIBQEEMLURG-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O NPC188203 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-8-Methoxychromen-4-One 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one CHEMBL476730 5316843 ZINC000014645263 25865 NPC188203 C16H12O7 316.06 -2.3966 2.45 0.589 1 4 116.45 7 3 23 0 InChI=1S/C16H12O7/c1-22-15-12(21)5-10(19)14-11(20)6-13(23-16(14)15)7-2-3-8(17)9(18)4-7/h2-6,17-19,21H,1H3 FPSMUVCMXQTXND-UHFFFAOYSA-N COc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O NPC38779 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxychroman-3-Yl 3,4,5-Trihydroxybenzoate [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL328085 367141 NPC38779 C22H18O10 442.09 -3.5057 2.78 1.228 2 7 177.14 11 4 32 1 InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2 LSHVYAFMTMFKBA-UHFFFAOYSA-N Oc1cc(O)c2c(c1)OC(C(C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O NPC471500 2-(3,4-Dihydroxyphenyl)-5-Hydroxy-3,7-Dimethoxy-2,3-Dihydrochromen-4-One 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-2,3-dihydrochromen-4-one CHEMBL253249 44446552 NPC471500 C17H16O7 332.09 -2.1099 2.56 0.637 2 3 105.45 8 3 24 0 InChI=1S/C17H16O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,16-20H,1-2H3 KTQFOHHZQDGISL-UHFFFAOYSA-N COc1cc2OC(c3ccc(c(c3)O)O)C(C(=O)c2c(c1)O)OC NPC77660 2-(3,4-Dihydroxyphenyl)-5-Hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL1159535 13093776 ZINC000004349525 NPC77660 C21H20O11 448.1 -4.0917 2.56 -0.075 6 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21+/m1/s1 PEFNSGRTCBGNAN-RQXATKFSSA-N OC[C@H]1O[C@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC210073 2-(3,4-Dihydroxyphenyl)-5-Hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL1714943 10461109 ZINC000067902892 NPC210073 C27H30O15 594.16 -5.3386 2.78 -0.909 10 9 245.29 16 5 42 1 InChI=1S/C27H30O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-7,9,18,20-30,32-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 MGYBYJXAXUBTQF-FOBVWLSUSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O NPC108406 2-(3,4-Dihydroxyphenyl)-5-Hydroxy-7-Methoxychromen-4-One 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one CHEMBL183745 5318214 ZINC000014813714 33247 NPC108406 C16H12O6 300.06 -1.9363 2.56 1.552 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3 RRRSSAVLTCVNIQ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O NPC90318 2-(3,4-Dihydroxyphenyl)Ethanol 1-O-[Beta-D-Apiofuranosyl-(1-6)-Beta-D-Glucopyranoside] (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]oxane-3,4,5-triol CHEMBL376387 11503277 ZINC000028644230 4363 NPC90318 C19H28O12 448.16 -4.2693 2.23 -1.808 10 8 198.76 16 3 31 1 InChI=1S/C19H28O12/c20-7-19(27)8-30-18(16(19)26)29-6-12-13(23)14(24)15(25)17(31-12)28-4-3-9-1-2-10(21)11(22)5-9/h1-2,5,12-18,20-27H,3-4,6-8H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1 LBHKVQMODMELAS-OTCFHACESA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC261548 2-(3,4-Dimethoxyphenyl)-3-Hydroxy-5,7-Dimethoxychromen-4-One 2-(3,4-dimethoxyphenyl)-3-hydroxy-5,7-dimethoxychromen-4-one CHEMBL74675 97142 UNPD160624 NPC261548 C19H18O7 358.11 -1.1672 2.78 3.028 2 1 83.45 10 3 26 0 InChI=1S/C19H18O7/c1-22-11-8-14(25-4)16-15(9-11)26-19(18(21)17(16)20)10-5-6-12(23-2)13(7-10)24-3/h5-9,21H,1-4H3 AAASNKNLMQBKFV-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)OC)OC NPC298486 2-(3,4-Dimethoxyphenyl)-N-Methylethanamine 2-(3,4-dimethoxyphenyl)-N-methylethanamine CHEMBL1404381 77039 UNPD143676 NPC298486 C11H17NO2 195.13 -0.1545 2.34 1.569 1 1 30.49 8 1 14 0 InChI=1S/C11H17NO2/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3/h4-5,8,12H,6-7H2,1-3H3 HNJWKRMESUMDQE-UHFFFAOYSA-N CNCCc1ccc(c(c1)OC)OC NPC69261 2-(3,5-Dimethoxyphenethyl)Phenol 2-[2-(3,5-dimethoxyphenyl)ethyl]phenol CHEMBL228127 19423974 UNPD30795 NPC69261 C16H18O3 258.13 -0.4391 2.89 4.047 0 1 38.69 8 2 19 0 InChI=1S/C16H18O3/c1-18-14-9-12(10-15(11-14)19-2)7-8-13-5-3-4-6-16(13)17/h3-6,9-11,17H,7-8H2,1-2H3 CUJQSBRMPIAHMC-UHFFFAOYSA-N COc1cc(CCc2ccccc2O)cc(c1)OC NPC148183 2-(3-Ethyl-8-Methoxy-1,2,3,4,6,7,12,12B-Octahydro-Indolo[2,3-A]Quinolizin-2-Yl)-3-Methoxy-Acrylic Acid Methyl Ester methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate CHEMBL299031 3034396 UNPD182349 NPC148183 C23H30N2O4 398.22 -0.8415 3.33 3.156 5 1 63.79 10 4 29 0 InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1 LELBFTMXCIIKKX-QVRQZEMUSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC NPC186392 2-(4-Hydroxy-3-Methoxyphenyl)-5-(3-Hydroxypropyl)-7-Methoxy-1-Benzofuran-3-Carbaldehyde 2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbaldehyde CHEMBL42639 6709746 ZINC000012405921 NPC186392 C20H20O6 356.13 -1.5847 3 2.28 2 2 89.13 11 3 26 0 InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-11,21,23H,3-4,7H2,1-2H3 PHJUPBDWRVMJQA-UHFFFAOYSA-N OCCCc1cc(OC)c2c(c1)c(C=O)c(o2)c1ccc(c(c1)OC)O NPC68167 2-(4-Hydroxybenzeoyl)-3-[(E)-1-(4-Hydroxyphenyl)Methylidene]Succinic Acid (2R,3E)-2-(4-hydroxybenzoyl)-3-[(4-hydroxyphenyl)methylidene]butanedioic acid CHEMBL458257 11336803 UNPD41138 NPC68167 C18H14O7 342.07 -1.5365 2.67 2.602 5 4 132.13 10 2 25 0 InChI=1S/C18H14O7/c19-12-5-1-10(2-6-12)9-14(17(22)23)15(18(24)25)16(21)11-3-7-13(20)8-4-11/h1-9,15,19-20H,(H,22,23)(H,24,25)/b14-9+/t15-/m1/s1 TUOXWFIJOOGTSU-AAWPKVBNSA-N Oc1ccc(cc1)/C=C(\[C@H](C(=O)c1ccc(cc1)O)C(=O)O)/C(=O)O NPC167571 2-(4-Hydroxyphenyl)-3,4-Dihydro-2H-Chromene-3,5,7-Triol 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL1326092 282014 NPC167571 C15H14O5 274.08 -2.0337 2.56 0.94 1 4 90.15 5 3 20 0 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2 RSYUFYQTACJFML-UHFFFAOYSA-N Oc1ccc(cc1)C1Oc2cc(O)cc(c2CC1O)O NPC163029 2-(4-Hydroxyphenyl)-5-(E)-Propenylbenzofuran 4-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol CHEMBL2147422 53483951 UNPD145240 NPC163029 C17H14O2 250.1 0.2929 3.11 5.448 0 1 33.37 4 3 19 1 InChI=1S/C17H14O2/c1-2-3-12-4-9-16-14(10-12)11-17(19-16)13-5-7-15(18)8-6-13/h2-11,18H,1H3/b3-2+ OAMUEWCGJSSPRS-NSCUHMNNSA-N C/C=C/c1ccc2c(c1)cc(o2)c1ccc(cc1)O NPC250266 2-(4-Hydroxyphenyl)-7-Methoxychromen-4-One 2-(4-hydroxyphenyl)-7-methoxychromen-4-one CHEMBL1600520 676307 ZINC000000039313 NPC250266 C16H12O4 268.07 -1.0157 2.78 3.049 1 1 55.76 4 3 20 0 InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3 DZUKXCCSULKRJA-UHFFFAOYSA-N COc1ccc2c(c1)oc(cc2=O)c1ccc(cc1)O NPC52472 2-(4-Hydroxyphenyl)Acetic Acid 2-(4-hydroxyphenyl)acetic acid CHEMBL1772 127 UNPD154511 31256 NPC52472 C8H8O3 152.05 -0.6653 2.01 1.062 2 2 57.53 4 1 11 0 InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) XQXPVVBIMDBYFF-UHFFFAOYSA-N OC(=O)Cc1ccc(cc1)O NPC22783 2-(4-Hydroxyphenyl)Chromen-4-One 2-(4-hydroxyphenyl)chromen-4-one CHEMBL327209 229016 ZINC000000057679 NPC22783 C15H10O3 238.06 -0.9639 2.78 3.704 1 1 46.53 2 3 18 0 InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H SHGLJXBLXNNCTE-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cccc2 NPC2596 2-(4-Hydroxyphenyl)Ethyl 4-Methoxybenzoate 2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate CHEMBL1078244 14704104 ZINC000008829769 38158 NPC2596 C16H16O4 272.1 -0.336 2.78 3.58 2 1 55.76 8 2 20 0 InChI=1S/C16H16O4/c1-19-15-8-4-13(5-9-15)16(18)20-11-10-12-2-6-14(17)7-3-12/h2-9,17H,10-11H2,1H3 DSMAYKYXHOGICG-UHFFFAOYSA-N COc1ccc(cc1)C(=O)OCCc1ccc(cc1)O NPC42383 2-(4-Methoxyphenyl)Ethanamine 2-(4-methoxyphenyl)ethanamine CHEMBL101036 4657 UNPD194619 NPC42383 C9H13NO 151.1 -0.5345 2.23 1.623 1 1 35.25 5 1 11 0 InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3 LTPVSOCPYWDIFU-UHFFFAOYSA-N NCCc1ccc(cc1)OC NPC26906 2-(4-Methylcyclohex-3-En-1-Yl)Propan-2-Ol 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol CHEMBL449810 17100 40543 NPC26906 C10H18O 154.14 1.1223 2.45 2.369 1 1 20.23 5 1 11 0 InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 WUOACPNHFRMFPN-UHFFFAOYSA-N CC1=CCC(CC1)C(O)(C)C NPC270319 2-(5-Aminopentyl)Guanidine 2-(5-aminopentyl)guanidine CHEMBL103489 21298950 UNPD8998 NPC270319 C6H16N4 144.14 -2.0602 1.68 0.115 4 4 87.92 8 0 10 0 InChI=1S/C6H16N4/c7-4-2-1-3-5-10-6(8)9/h1-5,7H2,(H4,8,9,10) XJHFHPPZQVRVHD-UHFFFAOYSA-N NCCCCCNC(=N)N NPC32771 2-(5-Hydroxy-1H-Indol-3-Yl)-N,N-Dimethylethanamine Oxide 2-(5-hydroxy-1H-indol-3-yl)-N,N-dimethylethanamine oxide CHEMBL1779175 3083669 UNPD27513 NPC32771 C12H16N2O2 220.12 2.34 2 2 49.33 6 2 16 0 InChI=1S/C12H16N2O2/c1-14(2,16)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3 UADOMBGQYQPICP-UHFFFAOYSA-N Oc1ccc2c(c1)c(CCN(=O)(C)C)c[nH]2 NPC231475 2-(6-Benzoyl-Beta-Dglucopyranosyloxy)-7-(1Alpha,2Alpha,6Alpha-Trihydroxy-3-Oxocyclohex-4-Enoyl)-5-Hydroxybenzyl Alcohol [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate CHEMBL2316618 71717399 UNPD210607 NPC231475 C27H28O14 576.15 -4.1538 2.89 1.936 12 7 229.74 17 4 41 2 InChI=1S/C27H28O14/c28-15-6-8-17(14(10-15)11-39-26(36)27(37)19(30)9-7-16(29)23(27)34)40-25-22(33)21(32)20(31)18(41-25)12-38-24(35)13-4-2-1-3-5-13/h1-10,18-23,25,28,30-34,37H,11-12H2/t18-,19-,20-,21+,22-,23+,25-,27-/m1/s1 IWFAUYRWNZUFAQ-MUZBHQQFSA-N Oc1ccc(c(c1)COC(=O)[C@@]1(O)[C@H](O)C=CC(=O)[C@@H]1O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O NPC195140 2-(6-Cyclopentylamino-Purin-9-Yl)-5-Methylsulfanylmethyl-Tetrahydro-Furan-3,4-Diol (2R,3R,4S,5S)-2-[6-(cyclopentylamino)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol CHEMBL2113468 10248282 NPC195140 C16H23N5O3S 365.15 -1.9988 2.23 1.156 8 3 130.62 8 4 25 0 InChI=1S/C16H23N5O3S/c1-25-6-10-12(22)13(23)16(24-10)21-8-19-11-14(17-7-18-15(11)21)20-9-4-2-3-5-9/h7-10,12-13,16,22-23H,2-6H2,1H3,(H,17,18,20)/t10-,12-,13-,16-/m1/s1 IRSFOARXPSIPGE-XNIJJKJLSA-N CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCC1 NPC288349 2-(Hydroxymethyl)-6-(1H-Indol-3-Yloxy)Oxane-3,4,5-Triol 2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxane-3,4,5-triol CHEMBL1561942 258533 NPC288349 C14H17NO6 295.11 -2.6276 2.23 0.379 6 5 115.17 7 3 21 0 InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2 XVARCVCWNFACQC-UHFFFAOYSA-N OCC1OC(Oc2c[nH]c3c2cccc3)C(C(C1O)O)O NPC150680 2-(Hydroxymethyl)Piperidine-3,4,5-Triol;Hydrochloride 2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride CHEMBL1489392 377339 NPC150680 C6H13NO4.ClH 163.08 -2.44 1.57 -0.929 5 5 92.95 5 1 11 0 InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1-2H2;1H ZJIHMALTJRDNQI-UHFFFAOYSA-N OCC1NCC(C(C1O)O)O.Cl NPC11863 2-(Methyldithio)Pyridine-N-Oxide 2-(methyldisulfanyl)-1-oxidopyridin-1-ium CHEMBL538132 13386157 UNPD191128 NPC11863 C6H7NOS2 173 1.2602 1.68 1.859 0 0 76.06 3 1 10 0 InChI=1S/C6H7NOS2/c1-9-10-6-4-2-3-5-7(6)8/h2-5H,1H3 XKLCDAACRKRTLY-UHFFFAOYSA-N CSSc1ccccn1=O NPC267552 2,2',4,4'-Tetrahydroxychalcone (E)-1,3-bis(2,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL394855 10107266 UNPD8143 41084 NPC267552 C15H12O5 272.07 -1.7439 2.56 1.59 1 4 97.99 7 2 20 0 InChI=1S/C15H12O5/c16-10-3-1-9(14(19)7-10)2-6-13(18)12-5-4-11(17)8-15(12)20/h1-8,16-17,19-20H/b6-2+ ZWTDXYUDJYDHJR-QHHAFSJGSA-N Oc1ccc(c(c1)O)/C=C/C(=O)c1ccc(cc1O)O NPC12165 2,2',4'-Trihydroxy-6'-Methoxy-3',5'-Dimethylchalcone (E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one CHEMBL509947 11771403 UNPD104093 NPC12165 C18H18O5 314.12 -0.0514 2.89 2.544 1 3 86.99 10 2 23 0 InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-9,19,21-22H,1-3H3/b9-8+ SPWBEELZNSXNME-CMDGGOBGSA-N COc1c(C(=O)/C=C/c2ccccc2O)c(O)c(c(c1C)O)C NPC224273 2,2',4'-Trihydroxychalcone (E)-1-(2,4-dihydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one CHEMBL148472 5811533 UNPD86196 NPC224273 C15H12O4 256.07 -1.2836 2.67 2.764 1 3 77.76 6 2 19 0 InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ MACMAADVRVVHBD-VMPITWQZSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1O NPC71465 2,2'-Dihydroxy-4,7,4',7'-Tetramethoxy-1,1'-Biphenanthrene 1-(2-hydroxy-4,7-dimethoxyphenanthren-1-yl)-4,7-dimethoxyphenanthren-2-ol CHEMBL498129 11684843 ZINC000015274409 NPC71465 C32H26O6 506.17 -1.1278 4.32 6.03 0 2 77.38 11 6 38 1 InChI=1S/C32H26O6/c1-35-19-7-11-21-17(13-19)5-9-23-29(21)27(37-3)15-25(33)31(23)32-24-10-6-18-14-20(36-2)8-12-22(18)30(24)28(38-4)16-26(32)34/h5-16,33-34H,1-4H3 OYYLGWXTPCWTAJ-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1cc2)OC)c1c(O)cc(c2c1ccc1c2ccc(c1)OC)OC NPC166138 2'',2''-Dimethyl-3'',4''-Dihydro-(2H)-Pyrano[2'',3'':3',4']-2',4-Dihydroxy-6'-Methoxychalcone (E)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL447053 21574256 ZINC000014557888 NPC166138 C21H22O5 354.15 -0.1171 3.22 3.911 1 2 75.99 9 3 26 0 InChI=1S/C21H22O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,12,22,24H,10-11H2,1-3H3/b9-6+ DCKAGTTYZUDEDQ-RMKNXTFCSA-N COc1cc2OC(C)(C)CCc2c(c1C(=O)/C=C/c1ccc(cc1)O)O NPC131214 2,2-Dimethylbutane 2,2-dimethylbutane CHEMBL142735 6403 UNPD28321 NPC131214 C6H14 86.11 1.8631 2.12 3.73 0 0 0 5 0 6 0 InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3 HNRMPXKDFBEGFZ-UHFFFAOYSA-N CCC(C)(C)C NPC128019 2,3,10,11-Tetramethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline 2,3,10,11-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline CHEMBL2357282 10653 NPC128019 C21H25NO4 355.18 0.0968 3.22 2.548 1 0 40.16 8 4 26 0 InChI=1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3 YOAUKNYXWBTMMF-UHFFFAOYSA-N COc1cc2CC3N(Cc2cc1OC)CCc1c3cc(OC)c(c1)OC NPC276588 2,3,10-Trimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinolin-9-Ol 2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol CHEMBL2314745 453215 NPC276588 C20H23NO4 341.16 -0.3117 3.11 2.029 1 1 51.16 7 4 25 0 InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3 DKBYSDUFSXFXMP-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(O)c(cc1)OC NPC159866 2,3,4,5-Tetrabromo-6-(2,4-Dibromophenoxy)Phenol 2,3,4,5-tetrabromo-6-(2,4-dibromophenoxy)phenol CHEMBL362761 9986835 UNPD56610 NPC159866 C12H4Br6O2 653.53 4.7184 1.9 6.325 0 1 29.46 9 2 20 1 InChI=1S/C12H4Br6O2/c13-4-1-2-6(5(14)3-4)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3,19H LDMKXEGTHGJWLG-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1c(O)c(Br)c(c(c1Br)Br)Br NPC137922 2,3,4,5-Tetrabromo-6-(3,5-Dibromo-2-Hydroxyphenoxy)Phenol 2,3,4,5-tetrabromo-6-(3,5-dibromo-2-hydroxyphenoxy)phenol CHEMBL150098 339231 UNPD67510 NPC137922 C12H4Br6O3 669.53 4.2581 1.79 5.362 0 2 49.69 10 2 21 1 InChI=1S/C12H4Br6O3/c13-3-1-4(14)10(19)5(2-3)21-12-9(18)7(16)6(15)8(17)11(12)20/h1-2,19-20H OMYZFHYKAPRFFQ-UHFFFAOYSA-N Brc1cc(Oc2c(O)c(Br)c(c(c2Br)Br)Br)c(c(c1)Br)O NPC153580 2,3,4-Tribromo-6-(2,4-Dibromophenoxy)Phenol 2,3,4-tribromo-6-(2,4-dibromophenoxy)phenol CHEMBL462942 11978695 UNPD161824 NPC153580 C12H5Br5O2 575.62 3.8296 2.01 5.891 0 1 29.46 8 2 19 1 InChI=1S/C12H5Br5O2/c13-5-1-2-8(6(14)3-5)19-9-4-7(15)10(16)11(17)12(9)18/h1-4,18H FSIJSYKTNOYMTQ-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1cc(Br)c(c(c1O)Br)Br NPC471417 2',3,4-Trihydroxy-4',6'-Dimethoxychalcone (E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one CHEMBL244042 44428614 NPC471417 C17H16O6 316.09 -1.3872 2.67 2.094 1 3 96.22 10 2 23 0 InChI=1S/C17H16O6/c1-22-11-8-15(21)17(16(9-11)23-2)13(19)6-4-10-3-5-12(18)14(20)7-10/h3-9,18,20-21H,1-2H3/b6-4+ OLHMLJHXCUWPOE-GQCTYLIASA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(c(c1)O)O NPC175520 2,3,5-Tribromo-6-(2,4-Dibromophenoxy)Phenol 2,3,5-tribromo-6-(2,4-dibromophenoxy)phenol CHEMBL402539 21576164 UNPD189839 NPC175520 C12H5Br5O2 575.62 3.8296 2.01 5.891 0 1 29.46 8 2 19 1 InChI=1S/C12H5Br5O2/c13-5-1-2-9(6(14)3-5)19-12-8(16)4-7(15)10(17)11(12)18/h1-4,18H DQWSPMONGKASSJ-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1c(Br)cc(c(c1O)Br)Br NPC40302 2,3,5-Tribromo-6-(3,5-Dibromo-2-Hydroxyphenoxy)Phenol 2,3,5-tribromo-6-(3,5-dibromo-2-hydroxyphenoxy)phenol CHEMBL148503 10348509 UNPD86867 NPC40302 C12H5Br5O3 591.62 3.3693 1.9 4.928 0 2 49.69 9 2 20 0 InChI=1S/C12H5Br5O3/c13-4-1-6(15)10(18)8(2-4)20-12-7(16)3-5(14)9(17)11(12)19/h1-3,18-19H OBMWDTFRQJRRIM-UHFFFAOYSA-N Brc1cc(Oc2c(Br)cc(c(c2O)Br)Br)c(c(c1)Br)O NPC16107 2,3,9,10-Tetramethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline 2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline CHEMBL187892 5417 NPC16107 C21H25NO4 355.18 0.0968 3.22 2.548 1 0 40.16 8 4 26 0 InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 AEQDJSLRWYMAQI-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC NPC329344 2,3-Bis-[3-(3,4-Dihydroxy-Phenyl)-Acryloyloxy]-Succinic Acid 2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid CHEMBL63592 5315820 NPC329344 C22H18O12 474.08 -2.095 2.56 1.684 8 6 208.12 17 2 34 2 InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+ YDDGKXBLOXEEMN-FCXRPNKRSA-N O=C(OC(C(C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC175585 2,3-Dehydrosarsalignone (E)-N-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-4-oxo-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide CHEMBL525190 44587283 UNPD79566 NPC175585 C27H40N2O2 424.31 2.0607 3.99 6.092 4 2 61.69 11 4 31 1 InChI=1S/C27H40N2O2/c1-7-16(2)25(31)29-23-13-15-27(5)21-12-14-26(4)19(17(3)28-6)10-11-20(26)18(21)8-9-22(27)24(23)30/h7,9,13,17-21,28H,8,10-12,14-15H2,1-6H3,(H,29,31)/b16-7+/t17-,18-,19+,20-,21-,26+,27+/m0/s1 LRFXJBOQCHWLNK-QKEASFQJSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC=C(C2=O)N=C(/C(=C/C)/C)O)C NPC296164 2,3-Diacetyl Maslinic Acid (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL508614 14010966 UNPD1432 NPC296164 C34H52O6 556.38 2.6653 4.54 9.291 6 1 89.9 15 5 40 1 InChI=1S/C34H52O6/c1-20(35)39-24-19-31(7)25(30(5,6)27(24)40-21(2)36)12-13-33(9)26(31)11-10-22-23-18-29(3,4)14-16-34(23,28(37)38)17-15-32(22,33)8/h10,23-27H,11-19H2,1-9H3,(H,37,38)/t23-,24+,25-,26+,27-,31-,32+,33+,34-/m0/s1 BZDICYRSPZNHNV-LULZRBEKSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1OC(=O)C)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C NPC317045 2,3-Dihydro-7-Hydroxy-2R*,3R*-Dimethyl-2-[4,8-Dimethyl-3(E),7-Nonadien-6-Onyl]Furo[3,2-C]Coumarin (2R,3R)-2-[(3E)-4,8-dimethyl-6-oxonona-3,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one CHEMBL460123 11361458 NPC317045 C24H28O5 396.19 2.0538 3.55 4.045 3 1 72.83 12 3 29 0 InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h7-9,11,13,16,25H,6,10,12H2,1-5H3/b15-7+/t16-,24-/m1/s1 VFFCJVAKVAWFMA-BAFNZYHESA-N C/C(=C\CC[C@@]1(C)Oc2c([C@H]1C)c(=O)oc1c2ccc(c1)O)/CC(=O)C=C(C)C NPC66441 2,3-Dihydroamentoflavone 8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL220741 44420106 ZINC000043552589 NPC66441 C30H20O10 540.11 -3.6989 3.66 1.632 2 6 173.98 9 6 40 1 InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,12,25,31-36H,11H2/t25-/m0/s1 JVBCTBWKMWXQQO-VWLOTQADSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC290508 2,3-Dihydroaromaticin (3aR,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione CHEMBL359555 44398509 UNPD74015 NPC290508 C15H20O3 248.14 1.039 2.78 1.699 3 0 43.37 2 3 18 0 InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12-,15+/m1/s1 DCKYPAZZUYXYTC-GCJOFGIHSA-N C=C1C(=O)O[C@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C NPC182555 2,3-Dihydrorobustaflavone 6-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL2253314 76315513 41972 NPC182555 C30H20O10 540.11 -3.6989 3.66 1.632 2 6 173.98 9 6 40 1 InChI=1S/C30H20O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-9,11-12,24,31-35,38H,10H2 XUAORUWVUTVEEC-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1O)C1CC(=O)c2c(O1)cc(cc2O)O)O NPC28169 2,3-Dihydroxybenzaldehyde 2,3-dihydroxybenzaldehyde CHEMBL491995 90579 UNPD135570 39408 NPC28169 C7H6O3 138.03 -1.113 1.9 1.379 1 2 57.53 3 1 10 0 InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H IXWOUPGDGMCKGT-UHFFFAOYSA-N O=Cc1cccc(c1O)O NPC261351 2,3-Dihydroxypropanal 2,3-dihydroxypropanal CHEMBL173813 751 NPC261351 C3H6O3 90.03 -1.2585 1.46 -1.309 3 2 57.53 4 0 6 0 InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 MNQZXJOMYWMBOU-UHFFFAOYSA-N OC(C=O)CO NPC118274 2,3-Dimethoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinolin-1-Ol 2,3-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol CHEMBL257747 14140118 14527 NPC118274 C19H21NO3 311.15 -0.1692 3.11 3.006 1 1 41.93 6 4 23 0 InChI=1S/C19H21NO3/c1-20-9-8-13-15-14(20)10-11-6-4-5-7-12(11)16(15)17(21)19(23-3)18(13)22-2/h4-7,14,21H,8-10H2,1-3H3 BIIHCZLUQVXIQY-UHFFFAOYSA-N COc1c(O)c2c3ccccc3CC3c2c(c1OC)CCN3C NPC258773 2,3-Dimethoxyphenazine 2,3-dimethoxyphenazine CHEMBL1802263 21679909 UNPD189172 NPC258773 C14H12N2O2 240.09 -0.1036 2.56 2.72 2 0 44.24 4 3 18 0 InChI=1S/C14H12N2O2/c1-17-13-7-11-12(8-14(13)18-2)16-10-6-4-3-5-9(10)15-11/h3-8H,1-2H3 YQIADNJBCIVZAI-UHFFFAOYSA-N COc1cc2nc3ccccc3nc2cc1OC NPC231013 2,3-Dimethoxyxanthen-9-One 2,3-dimethoxyxanthen-9-one CHEMBL1434162 253955 UNPD7922 6298 NPC231013 C15H12O4 256.07 -0.5215 2.67 2.826 1 0 44.76 4 3 19 0 InChI=1S/C15H12O4/c1-17-13-7-10-12(8-14(13)18-2)19-11-6-4-3-5-9(11)15(10)16/h3-8H,1-2H3 FWCWUPRCWDSQEN-UHFFFAOYSA-N COc1cc2c(cc1OC)oc1c(c2=O)cccc1 NPC245187 2,3-Dimethylphenol 2,3-dimethylphenol CHEMBL1490403 10687 UNPD93453 40455 NPC245187 C8H10O 122.07 0.8237 2.23 2.479 0 1 20.23 3 1 9 0 InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3 QWBBPBRQALCEIZ-UHFFFAOYSA-N Cc1c(C)cccc1O NPC95868 2,3-Diphenylcycloprop-2-En-1-One 2,3-diphenylcycloprop-2-en-1-one CHEMBL1373467 65057 ZINC000001020197 6484 NPC95868 C15H10O 206.07 -0.1872 3 6.584 1 0 17.07 2 3 16 1 InChI=1S/C15H10O/c16-15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10H HCIBTBXNLVOFER-UHFFFAOYSA-N O=C1C(=C1c1ccccc1)c1ccccc1 NPC23126 2,4,4,6-Tetrahydroxy-3-Geranylchalcone (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL480722 10070028 UNPD65952 NPC23126 C25H28O5 408.19 1.3657 3.66 5.522 1 4 97.99 15 2 30 1 InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-13-20-22(28)15-23(29)24(25(20)30)21(27)14-10-18-8-11-19(26)12-9-18/h5,7-12,14-15,26,28-30H,4,6,13H2,1-3H3/b14-10+,17-7+ GVXVZXDPRNGAOE-ZCFXJLACSA-N C/C(=C\Cc1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)O)/CCC=C(C)C NPC1486 2',4,4'-Trihydroxy-6'-Methoxy-3',5'-Diprenylchalcone (E)-1-[2,4-dihydroxy-6-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL471777 23250008 UNPD94495 NPC1486 C26H30O5 422.21 2.4194 3.77 5.26 1 3 86.99 16 2 31 1 InChI=1S/C26H30O5/c1-16(2)6-13-20-24(29)21(14-7-17(3)4)26(31-5)23(25(20)30)22(28)15-10-18-8-11-19(27)12-9-18/h6-12,15,27,29-30H,13-14H2,1-5H3/b15-10+ HOTYOZVURUOVTK-XNTDXEJSSA-N COc1c(C(=O)/C=C/c2ccc(cc2)O)c(O)c(c(c1CC=C(C)C)O)CC=C(C)C NPC150809 2,4,5-Trimethoxyphenylacetone 1-(2,4,5-trimethoxyphenyl)propan-2-one CHEMBL481233 3083746 UNPD78966 561 NPC150809 C12H16O4 224.1 -0.3745 2.34 0.958 1 0 44.76 9 1 16 0 InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3 AQZHZTTUVYQMIN-UHFFFAOYSA-N COc1cc(OC)c(cc1CC(=O)C)OC NPC10926 2,4,6,3',5'-Pentahydroxybenzophenone (3,5-dihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone CHEMBL1256380 19910294 UNPD159752 NPC10926 C13H10O6 262.05 -2.5653 2.23 0.454 1 5 118.22 7 2 19 0 InChI=1S/C13H10O6/c14-7-1-6(2-8(15)3-7)13(19)12-10(17)4-9(16)5-11(12)18/h1-5,14-18H UQRUMZDBXRBEPM-UHFFFAOYSA-N Oc1cc(O)c(c(c1)O)C(=O)c1cc(O)cc(c1)O NPC215392 2,4,6-Trihydroxy-3-(3,3-Dimethylallyl)Acetophenone 1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone CHEMBL1241050 11687311 UNPD196454 NPC215392 C13H16O4 236.1 0.2426 2.45 1.737 1 3 77.76 9 1 17 0 InChI=1S/C13H16O4/c1-7(2)4-5-9-10(15)6-11(16)12(8(3)14)13(9)17/h4,6,15-17H,5H2,1-3H3 VSODLHSFRVYYBZ-UHFFFAOYSA-N CC(=CCc1c(O)cc(c(c1O)C(=O)C)O)C NPC158142 2,4,7-Trimethoxy-9,10-Dihydrophenanthren-3-Ol 2,4,7-trimethoxy-9,10-dihydrophenanthren-3-ol CHEMBL400004 24762424 ZINC000028971858 NPC158142 C17H18O4 286.12 -0.4909 2.89 2.771 0 1 47.92 7 3 21 0 InChI=1S/C17H18O4/c1-19-12-6-7-13-10(8-12)4-5-11-9-14(20-2)16(18)17(21-3)15(11)13/h6-9,18H,4-5H2,1-3H3 JVPHMEDOWQXNDP-UHFFFAOYSA-N COc1ccc2c(c1)CCc1c2c(OC)c(c(c1)OC)O NPC243996 2,4,7-Trimethoxyphenanthren-3-Ol 2,4,7-trimethoxyphenanthren-3-ol CHEMBL252356 44445442 UNPD211813 NPC243996 C17H16O4 284.1 -0.6157 2.89 2.987 0 1 47.92 7 3 21 0 InChI=1S/C17H16O4/c1-19-12-6-7-13-10(8-12)4-5-11-9-14(20-2)16(18)17(21-3)15(11)13/h4-9,18H,1-3H3 PPSSKXJCNJHWMI-UHFFFAOYSA-N COc1ccc2c(c1)ccc1c2c(OC)c(c(c1)OC)O NPC254000 2,4-Bis-(4-Hydroxy-Benzyl)-3-[2-(3-Hydroxy-Phenyl)-Ethyl]-5-Methoxy-Phenol 3-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-5-methoxyphenol CHEMBL182868 11282492 ZINC000014697265 NPC254000 C29H28O5 456.19 -0.8558 4.1 6.879 0 4 90.15 13 4 34 1 InChI=1S/C29H28O5/c1-34-29-18-28(33)26(16-20-5-10-22(30)11-6-20)25(14-9-19-3-2-4-24(32)15-19)27(29)17-21-7-12-23(31)13-8-21/h2-8,10-13,15,18,30-33H,9,14,16-17H2,1H3 DSCBUYFNNVREGM-UHFFFAOYSA-N COc1cc(O)c(c(c1Cc1ccc(cc1)O)CCc1cccc(c1)O)Cc1ccc(cc1)O NPC44270 2,4-Dibromo-6-(2,4-Dibromophenoxy)Phenol 2,4-dibromo-6-(2,4-dibromophenoxy)phenol CHEMBL254576 4563 UNPD35384 NPC44270 C12H6Br4O2 497.71 2.9408 2.12 5.457 0 1 29.46 7 2 18 1 InChI=1S/C12H6Br4O2/c13-6-1-2-10(8(15)3-6)18-11-5-7(14)4-9(16)12(11)17/h1-5,17H QEPYTQFGTBSZQY-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1cc(Br)cc(c1O)Br NPC204617 2,4-Dichlorophenoxyacetic Acid 2-(2,4-dichlorophenoxy)acetic acid CHEMBL367623 1486 NPC204617 C8H6Cl2O3 219.97 0.8929 1.79 1.926 2 1 46.53 6 1 13 0 InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12) OVSKIKFHRZPJSS-UHFFFAOYSA-N OC(=O)COc1ccc(cc1Cl)Cl NPC25287 2',4'-Dihydroxy-4,6'-Dimethoxy-3'-Prenylchalcone (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one CHEMBL1165313 23251192 ZINC000049807643 NPC25287 C22H24O5 368.16 0.9505 3.33 4.309 1 2 75.99 13 2 27 0 InChI=1S/C22H24O5/c1-14(2)5-11-17-19(24)13-20(27-4)21(22(17)25)18(23)12-8-15-6-9-16(26-3)10-7-15/h5-10,12-13,24-25H,11H2,1-4H3/b12-8+ HOOCUUOYPZNVKX-XYOKQWHBSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)OC)O)CC=C(C)C NPC41461 2',4-Dihydroxy-4',6'-Dimethoxy-3'-Prenylchalcone (E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL466335 10959555 UNPD186874 NPC41461 C22H24O5 368.16 0.9505 3.33 4.309 1 2 75.99 13 2 27 0 InChI=1S/C22H24O5/c1-14(2)5-11-17-19(26-3)13-20(27-4)21(22(17)25)18(24)12-8-15-6-9-16(23)10-7-15/h5-10,12-13,23,25H,11H2,1-4H3/b12-8+ UVBDKJHYMQEAQV-XYOKQWHBSA-N COc1cc(OC)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)CC=C(C)C NPC20560 2,4-Dihydroxy-4,6-Dimethoxydihydrochalcone 1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one CHEMBL255287 637162 ZINC000014505613 5823 NPC20560 C17H18O5 302.12 -1.1908 2.78 2.587 1 2 75.99 10 2 22 0 InChI=1S/C17H18O5/c1-21-13-6-3-11(4-7-13)5-8-14(19)17-15(20)9-12(18)10-16(17)22-2/h3-4,6-7,9-10,18,20H,5,8H2,1-2H3 SGAQUVXWXIVPKX-UHFFFAOYSA-N COc1ccc(cc1)CCC(=O)c1c(O)cc(cc1OC)O NPC189106 2,4'-Dihydroxy-4-Methoxydihydrochalcone 3-(2-hydroxy-4-methoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one CHEMBL1081513 14157883 UNPD113528 NPC189106 C16H16O4 272.1 -1.139 2.78 2.391 1 2 66.76 8 2 20 0 InChI=1S/C16H16O4/c1-20-14-8-4-12(16(19)10-14)5-9-15(18)11-2-6-13(17)7-3-11/h2-4,6-8,10,17,19H,5,9H2,1H3 RORZHTZYZDZJKG-UHFFFAOYSA-N COc1ccc(c(c1)O)CCC(=O)c1ccc(cc1)O NPC161617 2,4-Dihydroxyacetophenone 1-(2,4-dihydroxyphenyl)ethanone CHEMBL243374 6990 UNPD191282 30473 NPC161617 C8H8O3 152.05 -1.1745 2.01 0.801 1 2 57.53 4 1 11 0 InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 SULYEHHGGXARJS-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)C NPC241089 2,4-Dihydroxybenzoic Acid 2,4-dihydroxybenzoic acid CHEMBL328910 1491 UNPD15524 NPC241089 C7H6O4 154.03 -1.1604 1.79 1.09 2 3 77.76 4 1 11 0 InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) UIAFKZKHHVMJGS-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)O NPC297186 2',4'-Dihydroxychalcone (E)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one CHEMBL105310 5376979 ZINC000004252553 41031 NPC297186 C15H12O3 240.08 -0.8233 2.78 4.782 1 2 57.53 5 2 18 0 InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ JUMSUVHHUVPSOY-RMKNXTFCSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1 NPC156139 2',4'-Dihydroxydihydrochalcone 1-(2,4-dihydroxyphenyl)-3-phenylpropan-1-one CHEMBL3747412 586491 ZINC000002556362 NPC156139 C15H14O3 242.09 -1.0872 2.78 4.53 1 2 57.53 6 2 18 0 InChI=1S/C15H14O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-5,7-8,10,16,18H,6,9H2 ZUKLXLKVCGZHAA-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)CCc1ccccc1 NPC111233 2,4-Dimethylaniline 2,4-dimethylaniline CHEMBL1490826 7250 UNPD33091 NPC111233 C8H11N 121.09 0.5341 2.23 2.412 1 1 26.02 3 1 9 0 InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3 CZZZABOKJQXEBO-UHFFFAOYSA-N Cc1ccc(c(c1)C)N NPC204210 2,4-Dimethylphenol 2,4-dimethylphenol CHEMBL29878 7771 UNPD35945 23973 NPC204210 C8H10O 122.07 0.8237 2.23 2.479 0 1 20.23 3 1 9 0 InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3 KUFFULVDNCHOFZ-UHFFFAOYSA-N Cc1ccc(c(c1)C)O NPC144407 2,4-Hexadienal (2E,4E)-hexa-2,4-dienal CHEMBL1576086 637564 ZINC000001733897 40869 NPC144407 C6H8O 96.06 1.076 2.01 1.511 1 0 17.07 3 0 7 0 InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+ BATOPAZDIZEVQF-MQQKCMAXSA-N C/C=C/C=C/C=O NPC10314 2,5,6-Trimethoxy-9,10-Dihydrophenanthrene-1,7-Diol 2,5,6-trimethoxy-9,10-dihydrophenanthrene-1,7-diol CHEMBL254599 24762425 ZINC000028971862 NPC10314 C17H18O5 302.12 -0.9512 2.78 1.597 0 2 68.15 8 3 22 0 InChI=1S/C17H18O5/c1-20-13-7-6-10-11(15(13)19)5-4-9-8-12(18)16(21-2)17(22-3)14(9)10/h6-8,18-19H,4-5H2,1-3H3 OHYOIWRALJDPTD-UHFFFAOYSA-N COc1ccc2c(c1O)CCc1c2c(OC)c(c(c1)O)OC NPC312713 2,5-Bis-(3,4-Dimethoxy-Phenyl)-3,4-Dimethyl-Tetrahydro-Furan (2R,3S,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane CHEMBL57542 443018 ZINC000004098925 19389 NPC312713 C22H28O5 372.19 -0.1953 3.33 3.968 1 0 46.15 12 3 27 0 InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21+,22+/m0/s1 JLJAVUZBHSLLJL-HCIHMXRSSA-N COc1cc(ccc1OC)[C@@H]1O[C@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC NPC57268 2,5-Bis-(3,4-Dimethoxy-Phenyl)-3,4-Dimethyl-Tetrahydro-Furan (2S,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane CHEMBL56917 11975378 ZINC000014764634 NPC57268 C22H28O5 372.19 -0.1953 3.33 3.968 1 0 46.15 12 3 27 0 InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m0/s1 JLJAVUZBHSLLJL-WJWAULOUSA-N COc1cc(ccc1OC)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC NPC474014 2,5-Dideoxy-2,5-Imino-D-Fucitol (2S,3R,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol CHEMBL458368 21129912 NPC474014 C6H13NO3 147.09 -1.94 1.68 -0.226 4 4 72.72 5 1 10 0 InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(2-8)7-3/h3-10H,2H2,1H3/t3-,4+,5+,6-/m1/s1 YRBKDBZXOAEMOT-DPYQTVNSSA-N OC[C@@H]1N[C@@H]([C@@H]([C@@H]1O)O)C NPC473952 2,5-Dideoxy-2,5-Imino-D-Glycero-D-Manno-Heptitol (2R,3R,4R,5R)-2-(1,2-dihydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol CHEMBL456077 13005892 NPC473952 C7H15NO5 193.1 -2.9507 1.57 -1.172 6 6 113.18 8 1 13 1 InChI=1S/C7H15NO5/c9-1-3-6(12)7(13)5(8-3)4(11)2-10/h3-13H,1-2H2/t3-,4?,5-,6-,7-/m1/s1 ZJRUOSSQTZGFJV-UHEPRFFZSA-N OCC([C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO)O NPC8087 2,5-Dideoxy-2,5-Imino-D-Mannitol (2R,3R,4R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol CHEMBL312653 124702 ZINC000001492230 6027 NPC8087 C6H13NO4 163.08 -2.44 1.57 -0.929 5 5 92.95 6 1 11 0 InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 PFYHYHZGDNWFIF-KVTDHHQDSA-N OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO NPC7029 2,5-Dihydroxyl-3-Undecyl-1,4-Benzoquinone 2,5-dihydroxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione CHEMBL462998 4187769 UNPD38804 NPC7029 C21H34O4 350.25 -4.6508 3.33 8.51 4 2 74.6 17 1 25 2 InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h16,22,25H,2-15H2,1H3 GXDURRGUXLDZKN-UHFFFAOYSA-N CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O NPC474619 2,5-Dimethoxy-Sorgoleone 2,5-dimethoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione CHEMBL477128 21668690 NPC474619 C23H32O4 372.23 -0.2456 3.55 7.274 4 0 52.6 16 1 27 2 InChI=1S/C23H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)21(26-2)18-20(24)23(19)27-3/h4,6-7,9-10,18H,1,5,8,11-17H2,2-3H3/b7-6-,10-9- ISZNSNPZAIWOAG-HZJYTTRNSA-N C=CC/C=C\C/C=C\CCCCCCCC1=C(OC)C(=O)C=C(C1=O)OC NPC233791 2,5-Dimethylfuran 2,5-dimethylfuran CHEMBL1416448 12266 UNPD118405 NPC233791 C6H8O 96.06 0.7249 2.01 2.012 0 0 13.14 2 1 7 0 InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3 GSNUFIFRDBKVIE-UHFFFAOYSA-N Cc1ccc(o1)C NPC149502 2''',5'''-Episilvestrol methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate CHEMBL1651031 11607102 UNPD198676 NPC149502 C34H38O13 654.23 -3.3108 3.77 3.62 9 4 171.83 19 6 47 1 InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31-,32+,33-,34-/m0/s1 GVKXFVCXBFGBCD-CABMIHONSA-N OC[C@@H]([C@H]1CO[C@@H]([C@@H](O1)Oc1cc2O[C@@]3([C@@](c2c(c1)OC)(O)[C@@H]([C@@H]([C@H]3c1ccccc1)C(=O)OC)O)c1ccc(cc1)OC)OC)O NPC57846 2,5-Imino-1,2,5-Trideoxy-D-Mannitol (2R,3R,4R,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol CHEMBL443158 10057640 UNPD140019 NPC57846 C6H13NO3 147.09 -1.94 1.68 -0.226 4 4 72.72 5 1 10 0 InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(2-8)7-3/h3-10H,2H2,1H3/t3-,4-,5-,6-/m1/s1 YRBKDBZXOAEMOT-KVTDHHQDSA-N OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)C NPC30126 2,5-Imino-1,2,5-Trideoxy-L-Glucitol (2S,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol CHEMBL502230 12085983 UNPD107881 NPC30126 C6H13NO3 147.09 -1.94 1.68 -0.226 4 4 72.72 5 1 10 0 InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(2-8)7-3/h3-10H,2H2,1H3/t3-,4+,5+,6+/m1/s1 YRBKDBZXOAEMOT-VANKVMQKSA-N OC[C@@H]1N[C@@H]([C@@H]([C@H]1O)O)C NPC69798 2,5-Imino-2,5,6-Trideoxy-D-Gulo-Heptitol (2R,3S,4S,5S)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol CHEMBL464569 44593591 UNPD4090 NPC69798 C7H15NO4 177.1 -2.728 1.68 -0.571 5 5 92.95 7 1 12 0 InChI=1S/C7H15NO4/c9-2-1-4-6(11)7(12)5(3-10)8-4/h4-12H,1-3H2/t4-,5+,6+,7+/m1/s1 AGFACLQFIYFFOI-BWBBJGPYSA-N OCC[C@H]1N[C@H]([C@@H]([C@H]1O)O)CO NPC116377 2,5-Imino-2,5,6-Trideoxy-D-Manno-Heptitol (2R,3R,4R,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol CHEMBL407337 10374978 UNPD54439 NPC116377 C7H15NO4 177.1 -2.728 1.68 -0.571 5 5 92.95 7 1 12 0 InChI=1S/C7H15NO4/c9-2-1-4-6(11)7(12)5(3-10)8-4/h4-12H,1-3H2/t4-,5-,6-,7-/m1/s1 AGFACLQFIYFFOI-DBRKOABJSA-N OCC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)CO NPC111201 2,6-Diacetyl-7,9-Dihydroxy-8,9B-Dimethyldibenzofuran-1,3-Dione 2,6-diacetyl-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione CHEMBL1375951 5646 NPC111201 C18H16O7 344.09 -1.4263 2.67 -0.526 4 2 117.97 8 3 25 0 InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3 CUCUKLJLRRAKFN-UHFFFAOYSA-N CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O NPC203817 2',6'-Dihydroxy-4'-Geranyloxyacetophenone 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]ethanone CHEMBL401606 10859675 UNPD124218 NPC203817 C18H24O4 304.17 1.4714 3 3.809 1 2 66.76 13 1 22 0 InChI=1S/C18H24O4/c1-12(2)6-5-7-13(3)8-9-22-15-10-16(20)18(14(4)19)17(21)11-15/h6,8,10-11,20-21H,5,7,9H2,1-4H3/b13-8+ LBLRLPQWUQITCP-MDWZMJQESA-N C/C(=C\COc1cc(O)c(c(c1)O)C(=O)C)/CCC=C(C)C NPC223004 2,6-Dihydroxybenzoic Acid 2,6-dihydroxybenzoic acid CHEMBL454808 9338 UNPD106057 NPC223004 C7H6O4 154.03 -1.1604 1.79 1.519 2 3 77.76 4 1 11 0 InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11) AKEUNCKRJATALU-UHFFFAOYSA-N OC(=O)c1c(O)cccc1O NPC294593 2,6-Dihydroxyl-4-Methoxyldihydrochalcone 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one CHEMBL486009 169676 ZINC000000898788 5968 NPC294593 C16H16O4 272.1 -1.139 2.78 4.515 1 2 66.76 8 2 20 0 InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3 MDMCODCJMHTFIZ-UHFFFAOYSA-N COc1cc(O)c(c(c1)O)C(=O)CCc1ccccc1 NPC192304 2',6'-Dimethoxy-4,4'-Dihydroxychalcone (E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL449907 11022960 ZINC000014726235 NPC192304 C17H16O5 300.1 -0.9269 2.78 2.41 1 2 75.99 9 2 22 0 InChI=1S/C17H16O5/c1-21-15-9-13(19)10-16(22-2)17(15)14(20)8-5-11-3-6-12(18)7-4-11/h3-10,18-19H,1-2H3/b8-5+ SJULMVKFURWCFM-VMPITWQZSA-N COc1cc(O)cc(c1C(=O)/C=C/c1ccc(cc1)O)OC NPC193067 2,6-Dimethoxy-4-Methylphenol 2,6-dimethoxy-4-methylphenol CHEMBL205268 240925 UNPD32400 40746 NPC193067 C9H12O3 168.08 0.0781 2.12 1.268 0 1 38.69 6 1 12 0 InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3 ZFBNNSOJNZBLLS-UHFFFAOYSA-N COc1cc(C)cc(c1O)OC NPC6888 2,6-Dimethoxybenzoic Acid 2,6-dimethoxybenzoic acid CHEMBL488609 15109 UNPD8709 40525 NPC6888 C9H10O4 182.06 -0.3434 2.01 1.699 2 1 55.76 6 1 13 0 InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) MBIZFBDREVRUHY-UHFFFAOYSA-N COc1cccc(c1C(=O)O)OC NPC110396 2,6-Dimethoxyquinone 2,6-dimethoxycyclohexa-2,5-diene-1,4-dione CHEMBL448515 68262 UNPD22348 34712 NPC110396 C8H8O4 168.04 -0.8026 1.9 0.252 4 0 52.6 4 1 12 0 InChI=1S/C8H8O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4H,1-2H3 OLBNOBQOQZRLMP-UHFFFAOYSA-N COC1=CC(=O)C=C(C1=O)OC NPC193578 2,6-Dimethylnaphthalene 2,6-dimethylnaphthalene CHEMBL194983 11387 UNPD127517 40480 NPC193578 C12H12 156.09 1.284 2.78 6.584 0 0 0 2 2 12 1 InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3 YGYNBBAUIYTWBF-UHFFFAOYSA-N Cc1ccc2c(c1)ccc(c2)C NPC215519 2,6-Dimethylquinoline 2,6-dimethylquinoline CHEMBL194502 13414 ZINC000011535689 NPC215519 C11H11N 157.09 1.0815 2.56 3.848 1 0 12.89 2 2 12 0 InChI=1S/C11H11N/c1-8-3-6-11-10(7-8)5-4-9(2)12-11/h3-7H,1-2H3 JJPSZKIOGBRMHK-UHFFFAOYSA-N Cc1ccc2c(c1)ccc(n2)C NPC289769 2,6-Ditert-Butylphenol 2,6-ditert-butylphenol CHEMBL281071 31405 ZINC000001681254 29266 NPC289769 C14H22O 206.17 2.6521 2.89 5.634 0 1 20.23 9 1 15 1 InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3 DKCPKDPYUFEZCP-UHFFFAOYSA-N CC(c1cccc(c1O)C(C)(C)C)(C)C NPC41847 2,7-Dihydroxy-4-Isopropyl-6-Methyl-1-Naphthaldehyde 2,7-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde CHEMBL2386315 71726175 UNPD229924 NPC41847 C15H16O3 244.11 0.1019 2.78 3.705 1 2 57.53 7 2 18 0 InChI=1S/C15H16O3/c1-8(2)10-5-15(18)13(7-16)12-6-14(17)9(3)4-11(10)12/h4-8,17-18H,1-3H3 GBYIRCXHWOBGHE-UHFFFAOYSA-N O=Cc1c(O)cc(c2c1cc(O)c(c2)C)C(C)C NPC151537 2,7-Dihydroxycadalene 1,6-dimethyl-4-propan-2-ylnaphthalene-2,7-diol CHEMBL2386325 157057 UNPD80670 NPC151537 C15H18O2 230.13 0.9363 2.89 3.737 0 2 40.46 7 2 17 0 InChI=1S/C15H18O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5-8,16-17H,1-4H3 OKOXDXHTJZNGOM-UHFFFAOYSA-N Oc1cc2c(cc1C)c(cc(c2C)O)C(C)C NPC18785 2-[(1S,2S)-1-Hydroxy-2,4,6-Trimethyl-3-Oxo-1,2-Dihydroinden-5-Yl]Ethyl Hydrogen Sulfate 2-[(1S,2S)-1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]ethyl hydrogen sulfate CHEMBL1823116 54669844 UNPD203474 NPC18785 C14H18O6S 314.08 0.5624 2.23 0.126 6 2 109.28 9 2 21 0 InChI=1S/C14H18O6S/c1-7-6-11-12(14(16)9(3)13(11)15)8(2)10(7)4-5-20-21(17,18)19/h6,9,13,15H,4-5H2,1-3H3,(H,17,18,19)/t9-,13-/m0/s1 AJYKBYFVDNGNQI-ZANVPECISA-N Cc1cc2[C@@H](O)[C@@H](C(=O)c2c(c1CCOS(=O)(=O)O)C)C NPC17105 2-[(1S,6R)-6-(2,4-Dihydroxybenzoyl)-5-(2,4-Dihydroxyphenyl)-3-Methylcyclohex-2-En-1-Yl]-1,3,5A,8-Tetrahydroxy-10A-(3-Methylbut-2-Enyl)-[1]Benzofuro[3,2-B]Chromen-11-One 2-[(1S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one CHEMBL1588549 23641096 19242 NPC17105 C40H36O12 708.22 -2.239 4.54 2.699 3 8 214.44 17 7 52 1 InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25?,26-,33+,39?,40?/m0/s1 SUOXGDJCEWTZIZ-BQXUNMGUSA-N CC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c(c(c2)O)[C@H]1C=C(C)CC([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)ccc(c3)O)C NPC191337 2-[(2E)-3,7-Dimethyl-2,6-Octadienyl]-6-Methyl-2,5-Cyclohexadine-1,4-One 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methylcyclohexa-2,5-diene-1,4-dione CHEMBL470129 642530 UNPD170603 NPC191337 C17H22O2 258.16 3.555 3.11 3.398 2 0 34.14 9 1 19 0 InChI=1S/C17H22O2/c1-12(2)6-5-7-13(3)8-9-15-11-16(18)10-14(4)17(15)19/h6,8,10-11H,5,7,9H2,1-4H3/b13-8+ VDDALGSXMJYSIM-MDWZMJQESA-N C/C(=C\CC1=CC(=O)C=C(C1=O)C)/CCC=C(C)C NPC167336 2-[(2R,6S)-1-Methyl-6-Phenacylpiperidin-2-Yl]-1-Phenylethanone 2-[(2R,6S)-1-methyl-6-phenacylpiperidin-2-yl]-1-phenylethanone CHEMBL331161 442647 ZINC000008463982 NPC167336 C22H25NO2 335.19 -1.3073 3.55 6.103 3 0 37.38 7 3 25 1 InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/t19-,20+ IDEMKXUAULKYJV-BGYRXZFFSA-N CN1[C@H](CCC[C@H]1CC(=O)c1ccccc1)CC(=O)c1ccccc1 NPC7526 2-[(2S)-7-Oxo-2,3-Dihydrofuro[3,2-G]Chromen-2-Yl]Propan-2-Yl (E)-2-Methylbut-2-Enoate 2-[(2S)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl (E)-2-methylbut-2-enoate CHEMBL1443379 906525 ZINC000002160398 NPC7526 C19H20O5 328.13 1.9846 3 3.83 3 0 61.83 8 3 24 0 InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)16-9-13-8-12-6-7-17(20)23-14(12)10-15(13)22-16/h5-8,10,16H,9H2,1-4H3/b11-5+/t16-/m0/s1 HHNCJFKRMZDTHW-WQRDJFRPSA-N C/C=C(/C(=O)OC([C@H]1Oc2c(C1)cc1c(c2)oc(=O)cc1)(C)C)\C NPC324835 2-[(E)-2-Phenylethenyl]-2,3-Dihydropyran-6-One 2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one CHEMBL1170485 5317826 NPC324835 C13H12O2 200.08 0.943 2.67 4.876 2 0 26.3 2 2 15 0 InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+ RLGHFVLWYYVMQZ-MDZDMXLPSA-N O=C1C=CCC(O1)/C=C/c1ccccc1 NPC56856 2-[(Methylthiomethyl)Dithio]Pyridine-N-Oxide 2-(methylsulfanylmethyldisulfanyl)-1-oxidopyridin-1-ium CHEMBL559906 45267926 UNPD131018 NPC56856 C7H9NOS3 218.98 1.8563 1.68 2.472 0 0 101.36 5 1 12 0 InChI=1S/C7H9NOS3/c1-10-6-11-12-7-4-2-3-5-8(7)9/h2-5H,6H2,1H3 MUHWXZGNCHKLDY-UHFFFAOYSA-N CSCSSc1ccccn1=O NPC177996 2-[[4-[(2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methylamino]Benzoyl]Amino]Pentanedioic Acid 2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid CHEMBL277040 3405 NPC177996 C19H19N7O6 441.14 -2.6195 2.12 0.045 13 7 209.98 13 3 32 2 InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30) OVBPIULPVIDEAO-UHFFFAOYSA-N OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(=N)[nH]2 NPC3980 2-[3,4-Dihydroxy-5-(3-Methylbut-2-Enyl)Phenyl]-3,5,7-Trihydroxy-8-(2-Methylbut-3-En-2-Yl)Chromen-4-One 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(2-methylbut-3-en-2-yl)chromen-4-one CHEMBL323712 10048747 UNPD12788 NPC3980 C25H26O7 438.17 0.6979 3.44 4.651 2 5 127.45 14 3 32 0 InChI=1S/C25H26O7/c1-6-25(4,5)19-16(27)11-15(26)18-21(30)22(31)23(32-24(18)19)14-9-13(8-7-12(2)3)20(29)17(28)10-14/h6-7,9-11,26-29,31H,1,8H2,2-5H3 XCKYBRFHABGHMT-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc(c1cc(O)c(c(c1)CC=C(C)C)O)c(c2=O)O)O)(C)C NPC247018 2-[4-[(2R)-2-Hydroxy-3-(Propan-2-Ylamino)Propoxy]Phenyl]Acetamide 2-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide CHEMBL1230004 180559 NPC247018 C14H22N2O3 266.16 -1.0566 2.45 1.812 4 4 85.57 12 1 19 0 InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1 METKIMKYRPQLGS-GFCCVEGCSA-N O[C@@H](COc1ccc(cc1)CC(=N)O)CNC(C)C NPC39929 2-[5-(3-Hydroxypropyl)-1-Benzofuran-2-Yl]-5-Methoxyphenol 2-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-5-methoxyphenol CHEMBL2147419 14213211 UNPD110360 NPC39929 C18H18O4 298.12 -1.3405 3 3.284 1 2 62.83 8 3 22 0 InChI=1S/C18H18O4/c1-21-14-5-6-15(16(20)11-14)18-10-13-9-12(3-2-8-19)4-7-17(13)22-18/h4-7,9-11,19-20H,2-3,8H2,1H3 DZMMGSFVLBBPIA-UHFFFAOYSA-N OCCCc1ccc2c(c1)cc(o2)c1ccc(cc1O)OC NPC11464 2-[7-[(1S)-1-(4-Hydroxyphenyl)Ethyl]-4-Methoxy-1H-Indol-3-Yl]Acetonitrile 2-[7-[(1S)-1-(4-hydroxyphenyl)ethyl]-4-methoxy-1H-indol-3-yl]acetonitrile CHEMBL2063175 60155950 UNPD229299 NPC11464 C19H18N2O2 306.14 -0.4578 3.11 3.213 2 2 69.04 7 3 23 0 InChI=1S/C19H18N2O2/c1-12(13-3-5-15(22)6-4-13)16-7-8-17(23-2)18-14(9-10-20)11-21-19(16)18/h3-8,11-12,21-22H,9H2,1-2H3/t12-/m0/s1 VSFGQNYRFGEQHT-LBPRGKRZSA-N N#CCc1c[nH]c2c1c(OC)ccc2[C@H](c1ccc(cc1)O)C NPC11551 20(29)-Ene-30-Norhederagenin-3-O-Beta-D-Glucuronopyranosyl-28-O-Beta-D-Glucopyranoside (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,14b-tetramethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL2043374 10819104 UNPD210215 NPC11551 C41H62O15 794.41 -2.9123 4.32 4.14 15 9 253.13 21 7 56 2 InChI=1S/C41H62O15/c1-19-8-13-41(36(52)56-34-30(48)27(45)26(44)22(17-42)53-34)15-14-39(4)20(21(41)16-19)6-7-24-37(2)11-10-25(38(3,18-43)23(37)9-12-40(24,39)5)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h6,21-32,34-35,42-49H,1,7-18H2,2-5H3,(H,50,51)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,37-,38-,39+,40+,41-/m0/s1 XZLYKCFSWUWOSX-GUZNCPQZSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C)C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC252182 20(R)-20-Methoxyl-Dammarane-3Beta,12Beta,25-Triol (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-5-hydroxy-1-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol CHEMBL1669121 53319526 UNPD36243 NPC252182 C30H54O4 478.4 0.4844 4.32 7.168 4 3 69.92 17 4 34 1 InChI=1S/C30H54O4/c1-26(2,33)14-9-10-21(34-8)19-11-16-30(7)25(19)20(31)18-23-28(5)15-13-24(32)27(3,4)22(28)12-17-29(23,30)6/h19-25,31-33H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1 RQLAYFBJTRUEMT-CIUNGYTJSA-N CO[C@@H]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CCCC(O)(C)C NPC1340 20(R)-25-Methoxyl-Dammarane-3Beta,12Beta,20-Triol (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol CHEMBL1669119 53322140 UNPD95810 NPC1340 C30H54O4 478.4 0.4844 4.32 7.168 4 3 69.92 17 4 34 1 InChI=1S/C30H54O4/c1-26(2,34-8)14-9-10-20(31)19-11-16-30(7)25(19)21(32)18-23-28(5)15-13-24(33)27(3,4)22(28)12-17-29(23,30)6/h19-25,31-33H,9-18H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,28+,29-,30-/m1/s1 VTHKHDICJFLCRO-CIUNGYTJSA-N COC(CCC[C@H]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)(C)C NPC187471 20(R)-25-Methoxyl-Dammarane-3Beta,6Alpha,12Beta,20-Tetrol (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxy-5-methoxy-5-methylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol CHEMBL1669120 53316854 UNPD27538 NPC187471 C30H54O5 494.4 -0.2819 4.21 5.294 5 4 90.15 18 4 35 1 InChI=1S/C30H54O5/c1-26(2,35-8)13-9-10-19(31)18-11-15-29(6)24(18)20(32)16-22-28(5)14-12-23(34)27(3,4)25(28)21(33)17-30(22,29)7/h18-25,31-34H,9-17H2,1-8H3/t18-,19-,20-,21+,22-,23+,24+,25+,28-,29-,30-/m1/s1 YRJCMCBXAVZZTO-HDFOMQQSSA-N COC(CCC[C@H]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)O)(C)C NPC4831 20(R)-Ginsenoside (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL1783835 54580480 ZINC000072129824 NPC4831 C36H62O8 622.44 0.788 4.54 6.855 8 6 139.84 21 5 44 2 InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36+/m0/s1 CKUVNOCSBYYHIS-SUEBGMEDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC80530 20(R)-Protopanaxadiol (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol CHEMBL1669123 9920281 ZINC000028770365 NPC80530 C30H52O3 460.39 2.5349 4.43 7.963 3 3 60.69 15 4 33 1 InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1 PYXFVCFISTUSOO-VUFVRDRTSA-N CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C NPC102253 20(R)-Protopanaxatriol (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol CHEMBL3634637 9847853 ZINC000085531672 NPC102253 C30H52O4 476.39 1.7686 4.32 6.089 4 4 80.92 16 4 34 1 InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30+/m0/s1 SHCBCKBYTHZQGZ-DLHMIPLTSA-N CC(=CCC[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C NPC236237 20(S)-Protopanaxatriol (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol CHEMBL255683 11468733 ZINC000043606386 28219 NPC236237 C30H52O4 476.39 1.7686 4.32 6.089 4 4 80.92 16 4 34 1 InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1 SHCBCKBYTHZQGZ-CJPZEJHVSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)(O)C)C NPC292133 20,21,22,23-Tetrahydro-23-Oxoazadirone [(5R,7R,8R,9R,10R,13S,17S)-4,4,8,10,13-pentamethyl-3-oxo-17-[(3S)-5-oxooxolan-3-yl]-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate CHEMBL1774404 52952011 UNPD29528 NPC292133 C28H38O5 454.27 1.9578 3.99 4.32 5 0 69.67 9 5 33 0 InChI=1S/C28H38O5/c1-16(29)33-23-14-21-25(2,3)22(30)10-12-27(21,5)20-9-11-26(4)18(17-13-24(31)32-15-17)7-8-19(26)28(20,23)6/h8,10,12,17-18,20-21,23H,7,9,11,13-15H2,1-6H3/t17-,18+,20-,21+,23-,26+,27-,28+/m1/s1 LXNMRBHGHQWYSQ-PLNCUQKMSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@H]1COC(=O)C1)(C)C=CC(=O)C2(C)C NPC68148 20Alpha-Hydroxytingenone (6aS,6bS,8aS,11S,12aR,14aR)-3,11-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picene-2,10-dione CHEMBL1651342 10717799 ZINC000066100553 NPC68148 C28H36O4 436.26 1.5324 4.1 6.43 4 2 74.6 8 5 32 1 InChI=1S/C28H36O4/c1-16-17-7-8-20-25(3,18(17)13-19(29)23(16)31)10-12-27(5)21-14-28(6,32)22(30)15-24(21,2)9-11-26(20,27)4/h7-8,13,21,31-32H,9-12,14-15H2,1-6H3/t21-,24+,25+,26-,27+,28+/m1/s1 LLINHWDEBZOLGN-UNQYGWCUSA-N O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@](C)(O)C(=O)C3)C)C)C(=C1O)C NPC65615 20Beta-Hydroxytingenone (6aS,6bS,8aS,11R,12aR,14aR)-3,11-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picene-2,10-dione CHEMBL487800 44559597 UNPD108211 NPC65615 C28H36O4 436.26 1.5324 4.1 6.43 4 2 74.6 8 5 32 1 InChI=1S/C28H36O4/c1-16-17-7-8-20-25(3,18(17)13-19(29)23(16)31)10-12-27(5)21-14-28(6,32)22(30)15-24(21,2)9-11-26(20,27)4/h7-8,13,21,31-32H,9-12,14-15H2,1-6H3/t21-,24+,25+,26-,27+,28-/m1/s1 LLINHWDEBZOLGN-CVDLMKFLSA-N O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(O)C(=O)C3)C)C)C(=C1O)C NPC260268 20-Hydroxyecdysone (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one CHEMBL224128 5459840 ZINC000238809241 36806 NPC260268 C27H44O7 480.31 -1.1982 3.66 1.049 7 6 138.45 16 4 34 1 InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 NKDFYOWSKOHCCO-YPVLXUMRSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C NPC133954 21Beta-Hydroxyolean-12-En-3-One (4aR,6aR,6bS,8aS,10S,12aR,14aR,14bR)-10-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one CHEMBL390961 16681479 UNPD173620 NPC133954 C30H48O2 440.37 3.0082 4.54 8.432 2 1 37.3 9 5 32 1 InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-22,24,32H,10-18H2,1-8H3/t20-,21-,22+,24-,27-,28-,29+,30+/m0/s1 CYAGVDMNRPMVDV-ZMIVVTAWSA-N O[C@H]1C[C@]2(C)CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC1(C)C)C NPC233223 21-O-[2E-Hydroxymethyl-6S-Methyl-6-O-Beta-D-Quinovopyranosyl-2,7-Octadienoyl]-3-O-Beta-D-Xylopyranosyl-(Lf2)-Beta-D-Fucopyranosyl-(1F6)-Beta-D-Glucopyranosylacacic Acid 28-O-Alpha-L-Arabinofuranosyl-(Lf4)-[Beta-D-Glucopyranosyl-(Lf3)]-Alpha-L-Rhamnopyranosyl-(Lf2)-Beta-D-Glucopyranosyl Ester [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E,6R)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL402762 44448242 NPC233223 C86H138O43 1858.86 -9.522 6.19 -1.872 43 24 676.57 64 13 129 3 InChI=1S/C86H138O43/c1-13-82(9,129-76-64(109)55(100)48(93)32(2)115-76)20-14-15-35(26-87)70(111)122-47-25-86(79(112)128-78-69(59(104)52(97)40(28-89)120-78)127-75-65(110)67(125-74-63(108)56(101)51(96)39(27-88)118-74)66(34(4)117-75)124-73-61(106)53(98)41(29-90)119-73)37(23-80(47,5)6)36-16-17-44-83(10)21-19-46(81(7,8)43(83)18-22-84(44,11)85(36,12)24-45(86)92)123-72-62(107)57(102)54(99)42(121-72)31-114-77-68(58(103)49(94)33(3)116-77)126-71-60(105)50(95)38(91)30-113-71/h13,15-16,32-34,37-69,71-78,87-110H,1,14,17-31H2,2-12H3/b35-15+/t32-,33-,34+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-,52-,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,71+,72+,73+,74+,75+,76+,77-,78+,82+,83+,84-,85-,86-/m1/s1 XSYZYNNFQKBTTB-BTXWTGEUSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/CO)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO NPC777 21-Oxopristimerine methyl (2S,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,11-dioxo-4,5,6,13,14,14b-hexahydro-1H-picene-2-carboxylate CHEMBL1651337 50907761 UNPD117809 NPC777 C30H38O5 478.27 2.3803 4.21 7.059 5 1 80.67 10 5 35 1 InChI=1S/C30H38O5/c1-17-18-8-9-21-27(3,19(18)14-20(31)24(17)33)11-13-30(6)22-15-28(4,25(34)35-7)23(32)16-26(22,2)10-12-29(21,30)5/h8-9,14,22,33H,10-13,15-16H2,1-7H3/t22-,26+,27+,28+,29-,30+/m1/s1 MTZSYUQVIKIBDX-KLGNMXTRSA-N COC(=O)[C@@]1(C)C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C NPC93744 22Beta-Senecioyloxy-3-Oxo-Olean-12-En-28-Oic Acid (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid CHEMBL2413418 15560077 ZINC000059200479 12486 NPC93744 C35H52O5 552.38 3.9451 4.76 8.611 5 1 80.67 14 5 40 1 InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1 VYPAPFHUHDWCBI-QQAPFUPGSA-N CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O)C NPC196528 23,24-Dihydrocucurbitacin B [(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate CHEMBL553851 267250 ZINC000004962910 40748 NPC196528 C32H48O8 560.33 0.7002 4.1 2.88 8 3 138.2 19 4 40 0 InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 QZJJDOYZVRUEDY-NRNCYQGDSA-N CC(=O)OC(CCC(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C NPC264005 23-Hydroxy Betulic Acid (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL251308 21672692 ZINC000014980302 NPC264005 C30H48O4 472.36 1.2588 4.32 8.704 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1 HXWLKAXCQLXHML-WGOZWDAUSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C NPC278091 23-Hydroxybetulin (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-3a,8-bis(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol CHEMBL3815071 14605681 ZINC000255259155 NPC278091 C30H50O3 458.38 1.0499 4.43 9.011 3 3 60.69 11 5 33 1 InChI=1S/C30H50O3/c1-19(2)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(33)27(4,17-31)22(26)10-13-29(23,28)6/h20-25,31-33H,1,7-18H2,2-6H3/t20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1 PHMKDBZGQWXPAZ-MZFJGDBOSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@@]3(C)CO)O)C(=C)C NPC61543 23-Hydroxyursolic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL523622 14136881 UNPD63325 NPC61543 C30H48O4 472.36 0.3931 4.32 8.251 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 NZCULBURCGAPSF-PQWKYGPVSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C NPC225585 24-Hydroxyursolic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL522373 44568920 UNPD184333 NPC225585 C30H48O4 472.36 0.3931 4.32 8.251 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26+,27-,28-,29-,30+/m1/s1 NZCULBURCGAPSF-OQCQIIONSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C NPC257457 25-Acetylcucurbitacin F [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate CHEMBL447610 14165733 ZINC000044281648 NPC257457 C32H48O8 560.33 0.6307 4.1 2.249 8 4 141.36 19 4 40 0 InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25-26,34-35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1 LMJMTWXDWFWZHV-OBTWUPKTSA-N CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](O)[C@H](C2(C)C)O)C)C)(O)C)(C)C NPC229871 25-Anhydroalisol A (5R,8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one CHEMBL3121588 76314443 ZINC000026835929 NPC229871 C30H48O4 472.36 1.895 4.32 4.275 4 3 77.76 15 4 34 0 InChI=1S/C30H48O4/c1-17(2)25(34)21(31)15-18(3)19-9-13-29(7)20(19)16-22(32)26-28(6)12-11-24(33)27(4,5)23(28)10-14-30(26,29)8/h18,21-23,25-26,31-32,34H,1,9-16H2,2-8H3/t18-,21+,22+,23+,25+,26+,28+,29+,30+/m1/s1 WLNDANGOFVYODW-XCXJHVMUSA-N CC(=C)[C@@H]([C@H](C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)O)O NPC27395 25-Hydroxycholecalciferol (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol CHEMBL1040 5283731 UNPD146689 NPC27395 C27H44O2 400.33 1.3278 4.21 7.931 2 2 40.46 12 3 29 1 InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1 JWUBBDSIWDLEOM-DTOXIADCSA-N O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1 NPC202540 25-Hydroxylupeol (1R,3aR,5aR,5bR,7aR,9S,11aS,11bS,13aR,13bR)-11a-(hydroxymethyl)-3a,5a,5b,8,8-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol CHEMBL3581946 11080732 UNPD208620 NPC202540 C30H50O2 442.38 2.1406 4.54 10.136 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-19(2)20-10-13-27(5)16-17-28(6)21(25(20)27)8-9-23-29(28,7)14-11-22-26(3,4)24(32)12-15-30(22,23)18-31/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23-,24-,25+,27+,28+,29+,30+/m0/s1 ZEUODJNSADRKJR-NNENYQEDSA-N OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)(C)C)O NPC66407 25-Hydroxyprotopanaxadiol (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2,6-dihydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol CHEMBL1669124 158501 ZINC000031459294 NPC66407 C30H54O4 478.4 0.8245 4.32 7.066 4 4 80.92 17 4 34 1 InChI=1S/C30H54O4/c1-25(2,33)13-9-14-30(8,34)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1 VKYVIIIEJKSVBR-XHJPDDKBSA-N O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@@](CCCC(O)(C)C)(O)C)C)C)(C)C)O NPC260319 28,29-Di-Hydroxyfriedelan-3-One (4R,4aS,6aS,6aS,6bR,8aR,11R,12aS,14aS,14bS)-8a,11-bis(hydroxymethyl)-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one CHEMBL516147 21636460 UNPD150256 NPC260319 C30H50O3 458.38 1.0361 4.43 8.239 3 2 57.53 10 5 33 1 InChI=1S/C30H50O3/c1-20-21(33)7-8-22-26(20,3)10-9-23-27(22,4)12-13-29(6)24-17-25(2,18-31)11-15-30(24,19-32)16-14-28(23,29)5/h20,22-24,31-32H,7-19H2,1-6H3/t20-,22+,23-,24-,25+,26+,27-,28+,29-,30+/m0/s1 ZMSNKXDPESNSSS-CUKXIHTOSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C)CO NPC114188 28-Acetoxy-3Beta,7Beta,19Alpha-Trihydroxyarbor-9(11)-En-3-O-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranoside [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate CHEMBL1835875 56600068 UNPD204395 19007 NPC114188 C44H72O15 840.49 -2.5848 4.65 3.608 15 9 245.29 27 7 59 2 InChI=1S/C44H72O15/c1-20(2)23-15-25(48)37-43(8)12-9-22-30(42(43,7)13-14-44(23,37)19-56-21(3)46)24(47)16-28-40(4,5)29(10-11-41(22,28)6)59-39-36(54)34(52)32(50)27(58-39)18-55-38-35(53)33(51)31(49)26(17-45)57-38/h9,20,23-39,45,47-54H,10-19H2,1-8H3/t23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,41+,42-,43+,44+/m0/s1 IWIDIYBHYIVHDJ-CDWPMCCOSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)C[C@@H]([C@@H]3C4=CC[C@]4([C@@]3(C)CC[C@@]3([C@@H]4[C@H](O)C[C@H]3C(C)C)COC(=O)C)C)O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC257485 28-Deacetylbelamcandal (2Z)-2-[(3S,4S,5S,6R,10S)-4,10-dihydroxy-3-[(2E,4E)-1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]decan-7-ylidene]propanal CHEMBL510803 10791126 UNPD40856 NPC257485 C30H46O5 486.33 1.7353 4.21 3.165 5 4 97.99 19 2 35 1 InChI=1S/C30H46O5/c1-21(2)9-6-10-22(3)11-7-12-24(20-33)26-15-17-30(28(26)34)27(13-8-18-31)25(23(4)19-32)14-16-29(30,5)35/h7,9,11-12,19,26-28,31,33-35H,3,6,8,10,13-18,20H2,1-2,4-5H3/b11-7+,24-12-,25-23-/t26-,27+,28-,29-,30-/m0/s1 XVFORSWJIMCHND-HWEIDYSJSA-N OCCC[C@@H]1/C(=C(\C=O)/C)/CC[C@]([C@]21CC[C@H]([C@@H]2O)/C(=C\C=C\C(=C)CCC=C(C)C)/CO)(C)O NPC42853 28-Norlup-20(29)-En-3Beta-17Beta-Diol (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,9-diol CHEMBL488988 15838686 UNPD124936 NPC42853 C29H48O2 428.37 2.6969 4.43 8.697 2 2 40.46 9 5 31 1 InChI=1S/C29H48O2/c1-18(2)19-10-15-29(31)17-16-27(6)20(24(19)29)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h19-24,30-31H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29-/m0/s1 QMYGTTSPVRKRJP-SKEMKGFNSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)O NPC49599 28-Norlup-20(29)-En-3Beta-Hydroxy-17Beta-Hydroperoxide (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-hydroperoxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol CHEMBL489600 25136233 UNPD49124 NPC49599 C29H48O3 444.36 3.1134 4.32 8.747 3 2 49.69 10 5 32 1 InChI=1S/C29H48O3/c1-18(2)19-10-15-29(32-31)17-16-27(6)20(24(19)29)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h19-24,30-31H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23-,24+,26-,27+,28+,29-/m0/s1 FVDRNFUZMPYFPK-SKEMKGFNSA-N OO[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C NPC291379 28-Nor-Urs-12-Ene-3Beta,17Beta-Diol (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8a-diol CHEMBL497269 21580512 UNPD179546 NPC291379 C29H48O2 428.37 1.6052 4.43 8.244 2 2 40.46 9 5 31 1 InChI=1S/C29H48O2/c1-18-10-15-29(31)17-16-27(6)20(24(29)19(18)2)8-9-22-26(5)13-12-23(30)25(3,4)21(26)11-14-28(22,27)7/h8,18-19,21-24,30-31H,9-17H2,1-7H3/t18-,19+,21+,22-,23+,24+,26+,27-,28-,29+/m1/s1 OHURLQYFJBUGGV-SQPCZADNSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)O NPC308156 2-Acetoxy-3-Deacetoxycaesaldekarine [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate CHEMBL458028 44583993 ZINC000040860740 NPC308156 C24H30O6 414.2 1.0463 3.44 4.136 5 1 85.97 11 4 30 0 InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21-,23-,24+/m0/s1 FETPRYGDJQBBEF-HIGZBPRKSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)CC([C@]2([C@@]1(C)c1cc3occc3c(c1CC2)C)O)(C)C NPC291742 2-Acetoxycaesaldekarine [(1R,2S,3S,4aR,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate CHEMBL463937 44584001 ZINC000040866708 138 NPC291742 C26H32O8 472.21 0.8523 3.44 3.846 7 1 112.27 14 4 34 0 InChI=1S/C26H32O8/c1-13-17-8-10-26(30)24(5,6)22(33-15(3)28)21(32-14(2)27)23(34-16(4)29)25(26,7)19(17)12-20-18(13)9-11-31-20/h9,11-12,21-23,30H,8,10H2,1-7H3/t21-,22+,23-,25-,26+/m0/s1 XOTNHMCJXKGKCN-RPEQPCMISA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C([C@]2([C@@]1(C)c1cc3occc3c(c1CC2)C)O)(C)C NPC265181 2-Acetyl Furanonapthoquinone 2-acetylbenzo[f][1]benzofuran-4,9-dione CHEMBL64130 10331844 UNPD61725 NPC265181 C14H8O4 240.04 -0.9356 2.56 2.152 3 0 64.35 2 3 18 0 InChI=1S/C14H8O4/c1-7(15)11-6-10-12(16)8-4-2-3-5-9(8)13(17)14(10)18-11/h2-6H,1H3 DPHUWDIXHNQOSY-UHFFFAOYSA-N CC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1 NPC226578 2-Acetyl-5-Hydroxy-Naphtho[2,3-B]Furan-4,9-Dione 2-acetyl-5-hydroxybenzo[f][1]benzofuran-4,9-dione CHEMBL611361 10015259 UNPD102992 NPC226578 C14H8O5 256.04 -1.3959 2.45 0.767 3 1 84.58 3 3 19 0 InChI=1S/C14H8O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-5,16H,1H3 RABXYJBFTPBKKL-UHFFFAOYSA-N CC(=O)c1oc2c(c1)C(=O)c1c(C2=O)cccc1O NPC252208 2-Acetyl-8-Hydroxynaphtho-[2,3-B]Furan-4,9-Dione 2-acetyl-8-hydroxybenzo[f][1]benzofuran-4,9-dione CHEMBL493650 9881541 UNPD87913 NPC252208 C14H8O5 256.04 -1.3959 2.45 0.767 3 1 84.58 3 3 19 0 InChI=1S/C14H8O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-5,16H,1H3 MYDAXHYLQBNETF-UHFFFAOYSA-N CC(=O)c1cc2c(o1)C(=O)c1c(C2=O)cccc1O NPC476377 2'-Acetylacteoside [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL590300 46228750 NPC476377 C32H40O16 680.23 -4.0897 3.22 0.401 12 8 251.36 24 4 48 3 InChI=1S/C32H40O16/c1-15-26(40)28(42)27(41)24(45-15)14-44-30-29(48-25(39)8-5-17-3-6-19(35)21(37)11-17)23(13-33)47-32(31(30)46-16(2)34)43-10-9-18-4-7-20(36)22(38)12-18/h3-8,11-12,15,23-24,26-33,35-38,40-42H,9-10,13-14H2,1-2H3/b8-5+/t15-,23+,24-,26-,27-,28+,29+,30-,31+,32+/m0/s1 KJJKGAYHJMZKLA-DBDAIDROSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)OC[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C NPC64425 2''-Acetylapaeonoside [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl] acetate CHEMBL1774169 52952636 UNPD198770 NPC64425 C29H32O17 652.16 -5.7996 2.78 -0.617 13 9 271.59 19 5 46 2 InChI=1S/C29H32O17/c1-10(32)41-27-23(39)20(36)17(9-31)45-29(27)46-26-21(37)18-14(34)6-13(42-28-24(40)22(38)19(35)16(8-30)44-28)7-15(18)43-25(26)11-2-4-12(33)5-3-11/h2-7,16-17,19-20,22-24,27-31,33-36,38-40H,8-9H2,1H3/t16-,17-,19-,20-,22+,23+,24-,27-,28-,29+/m1/s1 UNCGSIXTLZAFKK-RXRZWAIISA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2OC(=O)C)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC224530 2''-Acetylastragalin [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate CHEMBL1774167 52952531 ZINC000071316154 NPC224530 C23H22O12 490.11 -4.0527 2.67 0.491 8 6 192.44 13 4 35 1 InChI=1S/C23H22O12/c1-9(25)32-22-19(31)17(29)15(8-24)34-23(22)35-21-18(30)16-13(28)6-12(27)7-14(16)33-20(21)10-2-4-11(26)5-3-10/h2-7,15,17,19,22-24,26-29,31H,8H2,1H3/t15-,17-,19+,22-,23+/m1/s1 MWEQHAGXLGTSKL-OPCQMSRDSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C NPC291517 2-Acetylpyrrole 1-(1H-pyrrol-2-yl)ethanone CHEMBL1414126 14079 UNPD169543 36933 NPC291517 C6H7NO 109.05 -0.6743 1.9 0.712 2 1 32.86 2 1 8 0 InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 IGJQUJNPMOYEJY-UHFFFAOYSA-N CC(=O)c1ccc[nH]1 NPC62516 2Alpha,19Alpha-Dihydroxy-3-Oxo-12-Ursen-28-Oic Acid (1R,2R,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid CHEMBL459413 637229 ZINC000013913671 40865 NPC62516 C30H46O5 486.33 0.9622 4.21 5.625 5 3 94.83 11 5 35 1 InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,26+,27-,28-,29-,30+/m1/s1 LJORXTIGOHMBOS-OTRVPSFMSA-N O[C@@H]1C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C NPC20235 2Alpha,3Alpha,23-Trihydroxyursa-12,20(30)-Dien-28-Oic Acid (1R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL2088611 70697438 UNPD191252 NPC20235 C30H46O5 486.33 0.3557 4.21 6.518 5 4 97.99 11 5 35 1 InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)/t18-,20+,21+,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1 FFMVHFPLIIYYNC-OKSSEWIBSA-N OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)C(=C)CC1)C(=O)O)C)C NPC161493 2Alpha-Acetoxy-4Alpha,6Alpha-Dihydroxy-1Beta,5Alphah-Guai-9(10),11(13)-Dien-12,8Alpha-Olide [(3aS,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate CHEMBL1911136 54671718 UNPD203439 NPC161493 C17H22O6 322.14 -0.0543 2.67 0.308 6 2 93.06 7 3 23 0 InChI=1S/C17H22O6/c1-7-5-10-13(8(2)16(20)23-10)15(19)14-12(7)11(22-9(3)18)6-17(14,4)21/h5,10-15,19,21H,2,6H2,1,3-4H3/t10-,11-,12-,13+,14-,15-,17+/m0/s1 WCZBMGWSWYHCAA-PDNFSXIVSA-N CC(=O)O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@H]([C@@H]2O)C(=C)C(=O)O1)C)(C)O NPC145235 2-Amino-3-Prop-2-Enylsulfanylpropanoic Acid 2-amino-3-prop-2-enylsulfanylpropanoic acid CHEMBL1592541 98280;25202793 NPC145235 C6H11NO2S 161.05 0.1745 1.68 -1.861 3 2 88.62 7 0 10 0 InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) ZFAHNWWNDFHPOH-UHFFFAOYSA-N NC(C(=O)O)CSCC=C NPC322091 2-Amino-4-(Diaminomethylideneamino)Oxybutanoic Acid 2-amino-4-(diaminomethylideneamino)oxybutanoic acid CHEMBL182461 275;5256200 NPC322091 C5H12N4O3 176.09 -2.0468 1.24 -3.019 5 5 134.45 9 0 12 0 InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9) FSBIGDSBMBYOPN-UHFFFAOYSA-N NC(=N)NOCCC(C(=O)O)N NPC167986 2-Amino-4-Methylselanylbutanoic Acid 2-amino-4-methylselanylbutanoic acid CHEMBL1474517 15103;15820879 NPC167986 C5H11NO2Se 197 -1.3209 1.57 -2.108 3 2 63.32 7 0 9 0 InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) RJFAYQIBOAGBLC-UHFFFAOYSA-N C[Se]CCC(C(=O)O)N NPC279661 2-Amino-Hexanedioic Acid 2-azaniumyl-6-hydroxy-6-oxohexanoate CHEMBL433238 59366488;469 NPC279661 C6H11NO4 161.07 -1.9278 1.57 -2.991 5 3 100.62 8 0 11 0 InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N OC(=O)CCCC(C(=O)O)N NPC208022 2-Aminophenoxazin-3-One 2-aminophenoxazin-3-one CHEMBL146710 72725 UNPD125266 NPC208022 C12H8N2O2 212.06 -1.4448 2.34 2.194 3 1 64.68 1 3 16 0 InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2 RDJXPXHQENRCNG-UHFFFAOYSA-N O=c1cc2oc3ccccc3nc2cc1N NPC192533 2-Anilinonaphthalene-1,4-Dione 2-anilinonaphthalene-1,4-dione CHEMBL84010 81124 UNPD157627 40660 NPC192533 C16H11NO2 249.08 -1.0337 2.89 4.903 3 1 46.17 2 3 19 0 InChI=1S/C16H11NO2/c18-15-10-14(17-11-6-2-1-3-7-11)16(19)13-9-5-4-8-12(13)15/h1-10,17H OPECBHGHSFBITB-UHFFFAOYSA-N O=C1C(=CC(=O)c2c1cccc2)Nc1ccccc1 NPC213876 2-Azaniumyl-3-[(2-Azaniumyl-2-Carboxylatoethyl)Disulfanyl]Propanoate 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate CHEMBL366563 24798687;595 NPC213876 C6H12N2O4S2 240.02 -1.0892 1.24 -3.312 6 4 177.24 11 0 14 0 InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) LEVWYRKDKASIDU-UHFFFAOYSA-N NC(C(=O)O)CSSCC(C(=O)O)N NPC324624 2-Bromo-1-Phenylethanone 2-bromo-1-phenylethanone CHEMBL102953 6259 NPC324624 C8H7BrO 197.97 0.4232 2.12 3.506 1 0 17.07 3 1 10 0 InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2 LIGACIXOYTUXAW-UHFFFAOYSA-N BrCC(=O)c1ccccc1 NPC2414 2-Bromoaldisin 2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione CHEMBL440356 11064594 UNPD178483 NPC2414 C8H7BrN2O2 241.97 -0.5274 1.79 0.607 4 2 61.96 1 2 13 0 InChI=1S/C8H7BrN2O2/c9-6-3-4-5(12)1-2-10-8(13)7(4)11-6/h3,11H,1-2H2,(H,10,13) INYSELGLAAADNH-UHFFFAOYSA-N Brc1[nH]c2c(c1)C(=O)CCNC2=O NPC118919 2-Carboxy-3,5-Dihydroxy-4-Geranylbibenzyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid CHEMBL490810 25135579 UNPD126178 NPC118919 C25H30O4 394.21 2.074 3.77 8.75 2 3 77.76 15 2 29 1 InChI=1S/C25H30O4/c1-17(2)8-7-9-18(3)12-15-21-22(26)16-20(23(24(21)27)25(28)29)14-13-19-10-5-4-6-11-19/h4-6,8,10-12,16,26-27H,7,9,13-15H2,1-3H3,(H,28,29)/b18-12+ UAMAHWUELDAAIA-LDADJPATSA-N C/C(=C\Cc1c(O)cc(c(c1O)C(=O)O)CCc1ccccc1)/CCC=C(C)C NPC225173 2-Carboxy-3-Methoxy-5-Hydroxy-4-Prenylbibenzyl 4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid CHEMBL491821 25135578 UNPD37948 NPC225173 C21H24O4 340.17 1.2503 3.33 7.018 2 2 66.76 12 2 25 1 InChI=1S/C21H24O4/c1-14(2)9-12-17-18(22)13-16(19(21(23)24)20(17)25-3)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24) LWTSBJAZSUSNIF-UHFFFAOYSA-N COc1c(C(=O)O)c(CCc2ccccc2)cc(c1CC=C(C)C)O NPC125801 2-Carboxy-5-Hydroxy-3-Methoxy-4-Geranylbibenzyl 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-2-methoxy-6-(2-phenylethyl)benzoic acid CHEMBL490809 25135698 UNPD59663 NPC125801 C26H32O4 408.23 2.4825 3.88 8.84 2 2 66.76 16 2 30 1 InChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(27)17-21(24(26(28)29)25(22)30-4)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13+ FWWXZTJGBMXIDI-CPNJWEJPSA-N COc1c(C/C=C(/CCC=C(C)C)\C)c(O)cc(c1C(=O)O)CCc1ccccc1 NPC284477 2-Carboxybenzeneacetic Acid 2-(carboxymethyl)benzoic acid CHEMBL1229545 66643 UNPD111466 NPC284477 C9H8O4 180.04 -0.4448 2.01 1.895 4 2 74.6 5 1 13 0 InChI=1S/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13) ZHQLTKAVLJKSKR-UHFFFAOYSA-N OC(=O)Cc1ccccc1C(=O)O NPC87351 2-Deoxycucurbitacin D (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CHEMBL493647 21597452 ZINC000034211087 NPC87351 C30H44O6 500.31 1.044 4.1 2.32 6 3 111.9 15 4 36 0 InChI=1S/C30H44O6/c1-25(2,35)14-13-22(33)30(8,36)24-19(31)15-27(5)20-11-9-17-18(10-12-21(32)26(17,3)4)29(20,7)23(34)16-28(24,27)6/h9,13-14,18-20,24,31,35-36H,10-12,15-16H2,1-8H3/b14-13+/t18-,19-,20+,24+,27+,28-,29+,30+/m1/s1 KMFVVUWIGLRRLZ-NTLQYXAJSA-N O[C@@H]1C[C@@]2([C@]([C@H]1[C@](C(=O)/C=C/C(O)(C)C)(O)C)(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1CCC(=O)C2(C)C)C)C NPC472281 2-Deprenylrheediaxanthone B 5,9,10-trihydroxy-1,1,2-trimethyl-2H-furo[2,3-c]xanthen-6-one CHEMBL3357573 10336602 NPC472281 C18H16O6 328.09 -1.0378 2.78 1.588 1 3 96.22 6 4 24 0 InChI=1S/C18H16O6/c1-7-18(2,3)13-11(23-7)6-10(20)12-14(21)8-4-5-9(19)15(22)16(8)24-17(12)13/h4-7,19-20,22H,1-3H3 YAEYZUNXGHROJK-UHFFFAOYSA-N Oc1ccc2c(c1O)oc1c(c2=O)c(O)cc2c1C(C)(C)C(O2)C NPC65603 2-Desoxy-6-Epi-Parthemollin (3aS,6S,8aR)-6-methyl-3-methylidene-7-(3-oxobutyl)-4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one CHEMBL2206434 14605949 UNPD85756 NPC65603 C15H20O3 248.14 0.8244 2.78 1.983 3 0 43.37 5 2 18 0 InChI=1S/C15H20O3/c1-9-4-7-13-11(3)15(17)18-14(13)8-12(9)6-5-10(2)16/h8-9,13-14H,3-7H2,1-2H3/t9-,13-,14+/m0/s1 NLZBDTSRJVCTCF-QCZZGDTMSA-N CC(=O)CCC1=C[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@H]1C NPC72722 2-Dodecyl-3-Methylbutanedioic Acid 2-dodecyl-3-methylbutanedioic acid CHEMBL1417088 99891 NPC72722 C17H32O4 300.23 -2.9026 2.89 6.135 4 2 74.6 18 0 21 2 InChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21) CADNMISJDLVPCK-UHFFFAOYSA-N CCCCCCCCCCCCC(C(C(=O)O)C)C(=O)O NPC254071 2'-Episilvestrol methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3R,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate CHEMBL1651036 11467934 UNPD208651 NPC254071 C34H38O13 654.23 -3.3108 3.77 3.62 9 4 171.83 19 6 47 1 InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31+,32+,33-,34-/m0/s1 GVKXFVCXBFGBCD-JRPGFILLSA-N OC[C@@H]([C@H]1CO[C@H]([C@@H](O1)Oc1cc2O[C@@]3([C@@](c2c(c1)OC)(O)[C@@H]([C@@H]([C@H]3c1ccccc1)C(=O)OC)O)c1ccc(cc1)OC)OC)O NPC172984 2-Ethylbenzylalcohol (2-ethylphenyl)methanol CHEMBL386156 5225083 ZINC000002506781 NPC172984 C9H12O 136.09 -0.1418 2.34 3.301 1 1 20.23 4 1 10 0 InChI=1S/C9H12O/c1-2-8-5-3-4-6-9(8)7-10/h3-6,10H,2,7H2,1H3 SBUIQTMDIOLKAL-UHFFFAOYSA-N OCc1ccccc1CC NPC283682 2-Ethylhexan-1-Ol 2-ethylhexan-1-ol CHEMBL31637 7720 33610 NPC283682 C8H18O 130.14 -1.2606 2.23 2.855 1 1 20.23 8 0 9 0 InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3 YIWUKEYIRIRTPP-UHFFFAOYSA-N CCCCC(CO)CC NPC218357 2-Ethylhexanal 2-ethylhexanal CHEMBL1558074 31241 37591 NPC218357 C8H16O 128.12 -0.8429 2.23 3.156 1 0 17.07 7 0 9 0 InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3 LGYNIFWIKSEESD-UHFFFAOYSA-N CCCCC(C=O)CC NPC307235 2-Ethylphenol 2-ethylphenol CHEMBL321029 6997 UNPD137861 33532 NPC307235 C8H10O 122.07 -0.1534 2.23 2.725 0 1 20.23 3 1 9 0 InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3 IXQGCWUGDFDQMF-UHFFFAOYSA-N CCc1ccccc1O NPC290030 2-Geranyl-2',3,4,4'-Tetrahydroxydihyrochalcone 1-(2,4-dihydroxyphenyl)-3-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one CHEMBL523392 6449829 UNPD43459 NPC290030 C25H30O5 410.21 1.1018 3.66 5.059 1 4 97.99 16 2 30 1 InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-11-20-18(9-14-23(28)25(20)30)8-13-22(27)21-12-10-19(26)15-24(21)29/h5,7,9-10,12,14-15,26,28-30H,4,6,8,11,13H2,1-3H3/b17-7+ FVNFXIPJDHVJGE-REZTVBANSA-N C/C(=C\Cc1c(CCC(=O)c2ccc(cc2O)O)ccc(c1O)O)/CCC=C(C)C NPC307006 2-Hydroxy-2-(4-Hydroxy-3-Methoxyphenyl)Acetic Acid 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid CHEMBL1256396 1245 NPC307006 C9H10O5 198.05 -1.3693 1.9 -0.146 3 3 86.99 7 1 14 0 InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) CGQCWMIAEPEHNQ-UHFFFAOYSA-N COc1cc(ccc1O)C(C(=O)O)O NPC175098 2'-Hydroxy-2,4',6'-Trimethoxychalcone (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-en-1-one CHEMBL258497 637261 ZINC000006407719 NPC175098 C18H18O5 314.12 -0.5184 2.89 3.358 1 1 64.99 10 2 23 0 InChI=1S/C18H18O5/c1-21-13-10-15(20)18(17(11-13)23-3)14(19)9-8-12-6-4-5-7-16(12)22-2/h4-11,20H,1-3H3/b9-8+ KKTYCZKXENFEJP-CMDGGOBGSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1OC NPC211237 2-Hydroxy-2-Phenylacetonitrile 2-hydroxy-2-phenylacetonitrile CHEMBL1393845 10758 NPC211237 C8H7NO 133.05 -0.5827 2.12 2.005 2 1 44.02 2 1 10 0 InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H NNICRUQPODTGRU-UHFFFAOYSA-N OC(c1ccccc1)C#N NPC93015 2-Hydroxy-3-(Hydroxymethyl)Anthraquinone 2-hydroxy-3-(hydroxymethyl)anthracene-9,10-dione CHEMBL251490 44445519 ZINC000014455087 NPC93015 C15H10O4 254.06 -1.4366 2.67 2.098 3 2 74.6 3 3 19 0 InChI=1S/C15H10O4/c16-7-8-5-11-12(6-13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2 LMXDYBJTJGPZPD-UHFFFAOYSA-N OCc1cc2c(cc1O)C(=O)c1c(C2=O)cccc1 NPC473391 2'-Hydroxy-3,4',6'-Trimethoxychalcone (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one CHEMBL406837 14034811 NPC473391 C18H18O5 314.12 -0.5184 2.89 3.358 1 1 64.99 10 2 23 0 InChI=1S/C18H18O5/c1-21-13-6-4-5-12(9-13)7-8-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b8-7+ AOXAMOYDMUNFNC-BQYQJAHWSA-N COc1cccc(c1)/C=C/C(=O)c1c(O)cc(cc1OC)OC NPC247803 2-Hydroxy-3-Formyl-7-Methoxycarbazole 2-hydroxy-7-methoxy-9H-carbazole-3-carbaldehyde CHEMBL463264 189687 UNPD72932 10125 NPC247803 C14H11NO3 241.07 -1.1249 2.56 2.329 2 2 62.32 4 3 18 0 InChI=1S/C14H11NO3/c1-18-9-2-3-10-11-4-8(7-16)14(17)6-13(11)15-12(10)5-9/h2-7,15,17H,1H3 JLWFCPLXNANORV-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(c(c1)O)C=O NPC261759 2-Hydroxy-3-Methoxybenzaldehyde 2-hydroxy-3-methoxybenzaldehyde CHEMBL13859 8991 UNPD82641 NPC261759 C8H8O3 152.05 -0.7045 2.01 1.469 1 1 46.53 4 1 11 0 InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3 JJVNINGBHGBWJH-UHFFFAOYSA-N COc1cccc(c1O)C=O NPC78662 2-Hydroxy-4-Methoxybenzaldehyde 2-hydroxy-4-methoxybenzaldehyde CHEMBL350966 69600 ZINC000001420780 14081 NPC78662 C8H8O3 152.05 -0.7045 2.01 1.469 1 1 46.53 4 1 11 0 InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3 WZUODJNEIXSNEU-UHFFFAOYSA-N COc1ccc(c(c1)O)C=O NPC125578 2-Hydroxy-5-Methoxy-3-Hexadecyl-1,4-Benzoquinone 3-hexadecyl-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione CHEMBL3416175 5318477 ZINC000095912368 11170 NPC125578 C23H38O4 378.28 -4.8743 3.55 8.971 4 1 63.6 19 1 27 2 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(27-2)23(19)26/h18,25H,3-17H2,1-2H3 WQIANGZKDMBPFV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC NPC233165 2-Hydroxy-6-[(8E,11E)-Pentadeca-8,11,14-Trienyl]Benzoic Acid 2-hydroxy-6-[(8E,11E)-pentadeca-8,11,14-trienyl]benzoic acid CHEMBL464925 5388781 UNPD129506 NPC233165 C22H30O3 342.22 -0.0542 3.55 9.533 2 2 57.53 15 1 25 2 InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4+,8-7+ QUVGEKPNSCFQIR-AOSYACOCSA-N C=CC/C=C/C/C=C/CCCCCCCc1cccc(c1C(=O)O)O NPC266555 2'-Hydroxyaucuparin 4-(2-hydroxyphenyl)-2,6-dimethoxyphenol CHEMBL1080486 46879744 UNPD95196 NPC266555 C14H14O4 246.09 -1.0242 2.56 2.157 0 2 58.92 7 2 18 0 InChI=1S/C14H14O4/c1-17-12-7-9(8-13(18-2)14(12)16)10-5-3-4-6-11(10)15/h3-8,15-16H,1-2H3 CBRMMSPVRYLGMR-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1ccccc1O NPC283711 2-Hydroxycinnamaldehyde (E)-3-(2-hydroxyphenyl)prop-2-enal CHEMBL52569 5318169 UNPD179198 NPC283711 C9H8O2 148.05 -0.2916 2.23 1.967 1 1 37.3 3 1 11 0 InChI=1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H/b5-3+ BSDNZCQPDVTDET-HWKANZROSA-N O=C/C=C/c1ccccc1O NPC14561 2-Hydroxyemodin 1-Methyl Ether 2,6,8-trihydroxy-1-methoxy-3-methylanthracene-9,10-dione CHEMBL479129 10086148 ZINC000014760863 10067 NPC14561 C16H12O6 300.06 -1.3183 2.56 0.009 2 3 104.06 6 3 22 0 InChI=1S/C16H12O6/c1-6-3-8-12(16(22-2)13(6)19)15(21)11-9(14(8)20)4-7(17)5-10(11)18/h3-5,17-19H,1-2H3 JGWNHIDADWFGIJ-UHFFFAOYSA-N COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)cc(c1)O NPC203382 2-Hydroxyethyl Prop-2-Enoate 2-hydroxyethyl prop-2-enoate CHEMBL1330518 13165 MOL005783 NPC203382 C5H8O3 116.05 0.0726 1.68 -0.176 3 1 46.53 5 0 8 0 InChI=1S/C5H8O3/c1-2-5(7)8-4-3-6/h2,6H,1,3-4H2 OMIGHNLMNHATMP-UHFFFAOYSA-N OCCOC(=O)C=C NPC196673 2-Hydroxymethyl-Anthraquinone 2-(hydroxymethyl)anthracene-9,10-dione CHEMBL21049 87014 ZINC000003861620 10467 NPC196673 C15H10O3 238.06 -0.9763 2.78 2.632 3 1 54.37 2 3 18 0 InChI=1S/C15H10O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7,16H,8H2 JYKHAJGLEVKEAA-UHFFFAOYSA-N OCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 NPC266499 2-Isoprenyl-1,4-Dihydroxy-3-Methoxyxanthone 1,7-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one CHEMBL454581 509269 UNPD98078 NPC266499 C19H18O5 326.12 0.4871 3 2.603 1 2 75.99 8 3 24 0 InChI=1S/C19H18O5/c1-10(2)4-6-12-15(23-3)9-16-17(18(12)21)19(22)13-8-11(20)5-7-14(13)24-16/h4-5,7-9,20-21H,6H2,1-3H3 JKOMBLYQDHTFJC-UHFFFAOYSA-N COc1cc2oc3ccc(cc3c(=O)c2c(c1CC=C(C)C)O)O NPC260233 2-Isopropyl-8-Methyl-5,6-Dihydro-Phenanthrene-3,4-Dione 8-methyl-2-propan-2-yl-5,6-dihydrophenanthrene-3,4-dione CHEMBL45023 14828180 ZINC000013821921 NPC260233 C18H18O2 266.13 1.5497 3.22 4.969 2 0 34.14 4 3 20 0 InChI=1S/C18H18O2/c1-10(2)15-9-12-7-8-13-11(3)5-4-6-14(13)16(12)18(20)17(15)19/h5,7-10H,4,6H2,1-3H3 VHACGKLOGFEKAM-UHFFFAOYSA-N CC(C1=Cc2ccc3c(c2C(=O)C1=O)CCC=C3C)C NPC112552 2-Methoxy-1,4-Naphthoquinone 2-methoxynaphthalene-1,4-dione CHEMBL106562 16871 ZINC000002566243 NPC112552 C11H8O3 188.05 -0.6651 2.34 2.2 3 0 43.37 2 2 14 0 InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3 OBGBGHKYJAOXRR-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)cccc2 NPC328688 2-Methoxy-2-Methylpropane 2-methoxy-2-methylpropane CHEMBL1452799 15413 NPC328688 C5H12O 88.09 0.9818 1.9 1.32 1 0 9.23 5 0 6 0 InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3 BZLVMXJERCGZMT-UHFFFAOYSA-N COC(C)(C)C NPC82111 2'-Methoxy-4' '-Hydroxydemethoxykobusin 5-[(3S,3aR,6S,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole CHEMBL462822 182278 ZINC000006018661 NPC82111 C21H22O6 370.14 -1.4043 3.11 2.649 2 0 55.38 6 5 27 0 InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20+,21+/m0/s1 AWOGQCSIVCQXBT-VUEDXXQZSA-N COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 NPC36661 2-Methoxy-4-[(E)-2-(5-Methoxy-2,2-Dimethylchromen-7-Yl)Ethenyl]Phenol 2-methoxy-4-[(E)-2-(5-methoxy-2,2-dimethylchromen-7-yl)ethenyl]phenol CHEMBL463598 10520980 UNPD189883 NPC36661 C21H22O4 338.15 0.8117 3.33 4.7 0 1 47.92 9 3 25 0 InChI=1S/C21H22O4/c1-21(2)10-9-16-18(23-3)12-15(13-19(16)25-21)6-5-14-7-8-17(22)20(11-14)24-4/h5-13,22H,1-4H3/b6-5+ AVURBDQHFAMVEO-AATRIKPKSA-N COc1cc(/C=C/c2ccc(c(c2)OC)O)cc2c1C=CC(O2)(C)C NPC298757 2-Methoxy-5-(3,4,5-Trimethoxyphenethyl)Phenol 2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol CHEMBL10557 356759 ZINC000001612328 33006 NPC298757 C18H22O5 318.15 -0.5427 2.89 3.159 0 1 57.15 12 2 23 0 InChI=1S/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3 UXDFUVFNIAJEGM-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)O)OC)cc(c1OC)OC NPC470925 2-Methoxy-6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline 2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline CHEMBL2316503 71716168 NPC470925 C18H19NO 265.15 0.3429 3.22 4.624 1 0 12.47 3 4 20 0 InChI=1S/C18H19NO/c1-19-8-7-13-9-14(20-2)11-16-15-6-4-3-5-12(15)10-17(19)18(13)16/h3-6,9,11,17H,7-8,10H2,1-2H3 UVNXQKRQDGRTSE-UHFFFAOYSA-N COc1cc2CCN(C3c2c(c1)c1ccccc1C3)C NPC309430 2-Methoxy-7-Methyljuglone 5-hydroxy-2-methoxy-7-methylnaphthalene-1,4-dione CHEMBL109013 492458 UNPD172648 NPC309430 C12H10O4 218.06 -0.4834 2.34 1.138 3 1 63.6 4 2 16 0 InChI=1S/C12H10O4/c1-6-3-7-11(8(13)4-6)9(14)5-10(16-2)12(7)15/h3-5,13H,1-2H3 HBAYLNVMQQHPOR-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)cc(cc2O)C NPC199277 2-Methoxy-9H-Carbazol-3-Ol 2-methoxy-9H-carbazol-3-ol CHEMBL2037028 15182256 UNPD220022 NPC199277 C13H11NO2 213.08 -0.9325 2.56 2.46 1 2 45.25 3 3 16 0 InChI=1S/C13H11NO2/c1-16-13-7-11-9(6-12(13)15)8-4-2-3-5-10(8)14-11/h2-7,14-15H,1H3 KDLDZUFUKYBJCQ-UHFFFAOYSA-N COc1cc2[nH]c3c(c2cc1O)cccc3 NPC154866 2'-Methoxyaucuparin 2,6-dimethoxy-4-(2-methoxyphenyl)phenol CHEMBL3746939 44720381 UNPD113447 NPC154866 C15H16O4 260.1 -0.6157 2.67 2.676 0 1 47.92 8 2 19 0 InChI=1S/C15H16O4/c1-17-12-7-5-4-6-11(12)10-8-13(18-2)15(16)14(9-10)19-3/h4-9,16H,1-3H3 GTMXRTKUWSWHFI-UHFFFAOYSA-N COc1ccccc1c1cc(OC)c(c(c1)OC)O NPC55162 2'-Methoxyformonetin 3-(2,4-dimethoxyphenyl)-7-hydroxychromen-4-one CHEMBL1087126 5781145 UNPD143475 NPC55162 C17H14O5 298.08 -1.2306 2.78 2.55 1 1 64.99 6 3 22 0 InChI=1S/C17H14O5/c1-20-11-4-6-12(15(8-11)21-2)14-9-22-16-7-10(18)3-5-13(16)17(14)19/h3-9,18H,1-2H3 SSRCYGATNWFTBJ-UHFFFAOYSA-N COc1cc(OC)ccc1c1coc2c(c1=O)ccc(c2)O NPC124712 2-Methoxyhydroquinone 2-methoxybenzene-1,4-diol CHEMBL551075 69988 UNPD24989 40634 NPC124712 C7H8O3 140.05 -0.9724 1.9 0.426 0 2 49.69 4 1 10 0 InChI=1S/C7H8O3/c1-10-7-4-5(8)2-3-6(7)9/h2-4,8-9H,1H3 LAQYHRQFABOIFD-UHFFFAOYSA-N COc1cc(O)ccc1O NPC308037 2-Methoxyisoliquiritigenin (E)-1-(4-hydroxy-2-methoxyphenyl)-3-phenylprop-2-en-1-one CHEMBL445232 13842401 ZINC000013483572 10393 NPC308037 C16H14O3 254.09 -0.4148 2.89 4.872 1 1 46.53 6 2 19 0 InChI=1S/C16H14O3/c1-19-16-11-13(17)8-9-14(16)15(18)10-7-12-5-3-2-4-6-12/h2-11,17H,1H3/b10-7+ VLEOOBKBMSIDKF-JXMROGBWSA-N COc1cc(O)ccc1C(=O)/C=C/c1ccccc1 NPC165257 2-Methoxyjuglone 5-hydroxy-2-methoxynaphthalene-1,4-dione CHEMBL480099 10104346 ZINC000013335506 13971 NPC165257 C11H8O4 204.04 -1.1254 2.23 0.815 3 1 63.6 3 2 15 0 InChI=1S/C11H8O4/c1-15-9-5-8(13)10-6(11(9)14)3-2-4-7(10)12/h2-5,12H,1H3 GATGZQSBJAZYRT-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)cccc2O NPC285635 2-Methoxyphenazine 2-methoxyphenazine CHEMBL1420181 235279 UNPD15072 NPC285635 C13H10N2O 210.08 -0.0518 2.56 3.164 2 0 35.01 2 3 16 0 InChI=1S/C13H10N2O/c1-16-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14-12/h2-8H,1H3 YGSXHEXJOFMTHZ-UHFFFAOYSA-N COc1ccc2c(c1)nc1c(n2)cccc1 NPC181390 2-Methyl-1,1-Dioxo-1,2-Benzothiazol-3-One 2-methyl-1,1-dioxo-1,2-benzothiazol-3-one CHEMBL131790 27290 NPC181390 C8H7NO3S 197.01 -0.9577 1.79 0.826 4 0 62.83 1 2 13 0 InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3 DDIIAJRLFATEEE-UHFFFAOYSA-N O=C1c2ccccc2S(=O)(=O)N1C NPC198988 2-Methyl-1,3,4,9-Tetrahydropyrido[3,4-B]Indole 2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole CHEMBL69618 121896 UNPD112552 31679 NPC198988 C12H14N2 186.12 -0.0261 2.56 2.214 2 1 19.03 1 3 14 0 InChI=1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3 JOFKCNJIUXPJAC-UHFFFAOYSA-N CN1CCc2c(C1)[nH]c1c2cccc1 NPC104070 2-Methyl-3,4-Dihydro-1H-Isoquinoline 2-methyl-3,4-dihydro-1H-isoquinoline CHEMBL22053 15362 UNPD218084 NPC104070 C10H13N 147.1 0.3943 2.45 2.808 1 0 3.24 1 2 11 0 InChI=1S/C10H13N/c1-11-7-6-9-4-2-3-5-10(9)8-11/h2-5H,6-8H2,1H3 KYXSVGVQGFPNRQ-UHFFFAOYSA-N CN1CCc2c(C1)cccc2 NPC1682 2-Methyl-3-[(E)-3,7,11,15-Tetramethylhexadec-2-Enyl]Naphthalene-1,4-Dione 2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione CHEMBL520156 5280483 23288 NPC1682 C31H46O2 450.35 2.7425 4.65 12.011 2 0 34.14 20 2 33 2 InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ MBWXNTAXLNYFJB-LKUDQCMESA-N CC(CCCC(CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C NPC232247 2-Methyl-5-Prop-1-En-2-Ylcyclohex-2-En-1-Ol 2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ol CHEMBL1385229 7438 26852 NPC232247 C10H16O 152.12 1.5693 2.45 1.699 1 1 20.23 4 1 11 0 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3 BAVONGHXFVOKBV-UHFFFAOYSA-N CC(=C)C1CC=C(C(C1)O)C NPC173295 2-Methylaminobenzoic Acid Methyl Ester methyl 2-(methylamino)benzoate CHEMBL1409791 6826 ZINC000000157414 NPC173295 C9H11NO2 165.08 -0.3069 2.12 2.354 3 1 38.33 5 1 12 0 InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3 GVOWHGSUZUUUDR-UHFFFAOYSA-N COC(=O)c1ccccc1NC NPC39600 2-Methylbenzaldehyde 2-methylbenzaldehyde CHEMBL1487138 10722 UNPD7126 NPC39600 C8H8O 120.06 0.4496 2.23 3.403 1 0 17.07 2 1 9 0 InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 BTFQKIATRPGRBS-UHFFFAOYSA-N O=Cc1ccccc1C NPC302129 2-Methylbenzenesulfonimidic Acid 2-methylbenzenesulfonimidic acid CHEMBL176892 90750087;6924 NPC302129 C7H9NO2S 171.04 -0.2945 1.79 1.203 3 1 68.54 3 1 11 0 InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) YCMLQMDWSXFTIF-UHFFFAOYSA-N Cc1ccccc1S(=O)(=O)N NPC471083 2-Methyl-But-2-Enoic Acid [17-(1-Dimethylamino-Ethyl)-4-Hydroxy-10,13-Dimethyl-4,7,8,9,10,11,12,13,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]-Amide (E)-N-[(3S,4R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide CHEMBL2368067 11154961 NPC471083 C28H46N2O2 442.36 1.6194 4.1 6.207 4 2 56.06 13 4 32 1 InChI=1S/C28H46N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,10,18-22,24-25,31H,9,11-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,20+,21-,22-,24-,25+,27+,28+/m0/s1 VLFYYOVMWNJQBE-KFRXLHHWSA-N C/C=C(/C(=N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)[C@H]1O)C)O)\C NPC96619 2-Methylbuta-1,3-Diene 2-methylbuta-1,3-diene CHEMBL1566132 6557 UNPD60291 NPC96619 C5H8 68.06 1.8614 2.01 2.348 0 0 0 2 0 5 0 InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 RRHGJUQNOFWUDK-UHFFFAOYSA-N C=CC(=C)C NPC61066 2-Methylbutanoic Acid 2-methylbutanoic acid CHEMBL1160012 8314 40404 NPC61066 C5H10O2 102.07 -0.1817 1.79 1.035 2 1 37.3 5 0 7 0 InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7) WLAMNBDJUVNPJU-UHFFFAOYSA-N CC(C(=O)O)CC NPC146316 2-Methylfuran 2-methylfuran CHEMBL1445555 10797 UNPD151214 32483 NPC146316 C5H6O 82.04 0.2854 1.9 1.515 0 0 13.14 1 1 6 0 InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3 VQKFNUFAXTZWDK-UHFFFAOYSA-N Cc1ccco1 NPC238696 2-Methylnaphthalen-1-Ol 2-methylnaphthalen-1-ol CHEMBL122451 24055 MOL010764 NPC238696 C11H10O 158.07 0.1817 2.56 3.821 0 1 20.23 2 2 12 0 InChI=1S/C11H10O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7,12H,1H3 SRJCJJKWVSSELL-UHFFFAOYSA-N Cc1ccc2c(c1O)cccc2 NPC280135 2-Methylnaphthalene 2-methylnaphthalene CHEMBL195895 7055 UNPD11065 40361 NPC280135 C11H10 142.08 0.642 2.67 6.261 0 0 0 1 2 11 1 InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3 QIMMUPPBPVKWKM-UHFFFAOYSA-N Cc1ccc2c(c1)cccc2 NPC276332 2-Methylpentan-1-Ol 2-methylpentan-1-ol CHEMBL1569610 7745 NPC276332 C6H14O 102.1 -0.2964 2.01 1.717 1 1 20.23 6 0 7 0 InChI=1S/C6H14O/c1-3-4-6(2)5-7/h6-7H,3-5H2,1-2H3 PFNHSEQQEPMLNI-UHFFFAOYSA-N CCCC(CO)C NPC84750 2-Methylpropyl Nitrite 2-methylpropyl nitrite CHEMBL1526886 10958 34733 NPC84750 C4H9NO2 103.06 -1.4649 1.57 1.93 0 0 38.66 5 0 7 0 InChI=1S/C4H9NO2/c1-4(2)3-7-5-6/h4H,3H2,1-2H3 APNSGVMLAYLYCT-UHFFFAOYSA-N CC(CON=O)C NPC172925 2-Naphthalen-1-Ylacetic Acid 2-naphthalen-1-ylacetic acid CHEMBL428495 6862 NPC172925 C12H10O2 186.07 -0.205 2.56 4.956 2 1 37.3 3 2 14 0 InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14) PRPINYUDVPFIRX-UHFFFAOYSA-N OC(=O)Cc1cccc2c1cccc2 NPC304836 2-Nitroethanol 2-nitroethanol CHEMBL324774 12252 UNPD35466 32568 NPC304836 C2H5NO3 91.03 -0.0012 1.24 -0.527 1 1 63.37 4 0 6 0 InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2 KIPMDPDAFINLIV-UHFFFAOYSA-N OCCN(=O)=O NPC33489 2-Nonenal (E)-non-2-enal CHEMBL450072 5283335 UNPD169636 40941 NPC33489 C9H16O 140.12 -0.6764 2.34 3.557 1 0 17.07 7 0 10 0 InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+ BSAIUMLZVGUGKX-BQYQJAHWSA-N CCCCCC/C=C/C=O NPC5515 2-N-Propyl-5,7-Dihydroxychromone 5,7-dihydroxy-2-propylchromen-4-one CHEMBL485814 5480902 ZINC000006381623 NPC5515 C12H12O4 220.07 -1.4053 2.34 1.239 1 2 66.76 5 2 16 0 InChI=1S/C12H12O4/c1-2-3-8-6-10(15)12-9(14)4-7(13)5-11(12)16-8/h4-6,13-14H,2-3H2,1H3 VNMQMINAFBHHBP-UHFFFAOYSA-N CCCc1cc(=O)c2c(o1)cc(cc2O)O NPC262282 2-O-(3,4-Dihydroxybenzoyl)-2,4,6-Trihydroxyphenylacetic Acid 2-[2-(3,4-dihydroxybenzoyl)oxy-4,6-dihydroxyphenyl]acetic acid CHEMBL521876 44583925 ZINC000014817734 NPC262282 C15H12O8 320.05 -2.1373 2.23 0.492 3 5 144.52 10 2 23 0 InChI=1S/C15H12O8/c16-8-4-11(18)9(6-14(20)21)13(5-8)23-15(22)7-1-2-10(17)12(19)3-7/h1-5,16-19H,6H2,(H,20,21) YTJJRAWFHJBAMT-UHFFFAOYSA-N OC(=O)Cc1c(cc(cc1O)O)OC(=O)c1ccc(c(c1)O)O NPC267694 2''o-Acetylplatycodin D [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-acetyloxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1641860 46173919 UNPD176669 17517 NPC267694 C59H94O29 1266.59 -7.5007 4.76 -1.23 29 16 459.35 40 10 88 3 InChI=1S/C59H94O29/c1-24-41(84-47-39(73)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)43(82-25(2)64)40(74)49(81-24)86-44-35(69)29(66)18-79-50(44)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+,59+/m0/s1 SDKXNUPDGQJUHA-ACRKBEDHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC142151 2''o-Acetylpolygalcin D [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-acetyloxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1641864 53321792 UNPD136063 NPC142151 C59H94O28 1250.59 -6.41 4.87 -0.098 28 15 439.12 39 10 87 3 InChI=1S/C59H94O28/c1-24-41(83-47-39(72)42(30(66)20-77-47)84-51-45(74)58(76,22-62)23-79-51)43(81-25(2)63)40(73)49(80-24)85-44-35(68)29(65)19-78-50(44)87-52(75)59-14-13-53(3,4)15-27(59)26-9-10-33-54(5)16-28(64)46(86-48-38(71)37(70)36(69)31(18-60)82-48)55(6,21-61)32(54)11-12-56(33,7)57(26,8)17-34(59)67/h9,24,27-51,60-62,64-74,76H,10-23H2,1-8H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,54-,55-,56+,57+,58+,59+/m0/s1 PVYHFAATIMELDB-HSQBTZBYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC162867 2-Oxaisodauc-5-En-12-Al (3R,3aS,8aS)-8a-methyl-8-oxo-3-propan-2-yl-1,2,3,3a,6,7-hexahydroazulene-5-carbaldehyde CHEMBL2331813 14446658 UNPD230521 NPC162867 C15H22O2 234.16 0.6393 2.89 2.684 2 0 34.14 5 2 17 0 InChI=1S/C15H22O2/c1-10(2)12-6-7-15(3)13(12)8-11(9-16)4-5-14(15)17/h8-10,12-13H,4-7H2,1-3H3/t12-,13-,15+/m1/s1 VYPYFZUEGQREKP-NFAWXSAZSA-N O=CC1=C[C@@H]2[C@H](CC[C@@]2(C(=O)CC1)C)C(C)C NPC157113 2-Oxopomolic Acid (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid CHEMBL461703 44593379 ZINC000032023016 NPC157113 C30H46O5 486.33 0.9346 4.21 5.823 5 3 94.83 11 5 35 1 InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,20-23,32,35H,9-16H2,1-7H3,(H,33,34)/t17-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1 HQZKQSIAHGHXDL-SGOBLLPSSA-N O=C1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C NPC120225 2-Phenylethyl (E)-3-(4-Hydroxy-3-Methoxyphenyl)Prop-2-Enoate 2-phenylethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL442022 5284444 ZINC000001642021 38157 NPC120225 C18H18O4 298.12 0.0251 3 5.24 2 1 55.76 9 2 22 1 InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+ CZQNYPBIOHVQQN-CSKARUKUSA-N COc1cc(/C=C/C(=O)OCCc2ccccc2)ccc1O NPC141791 2-Phenylethyl (Z)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate 2-phenylethyl (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL1397711 6603789 31779 NPC141791 C17H16O4 284.1 -0.3834 2.89 5.15 2 2 66.76 8 2 21 1 InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7- SWUARLUWKZWEBQ-CLFYSBASSA-N O=C(/C=C\c1ccc(c(c1)O)O)OCCc1ccccc1 NPC271440 2-Phenylphenol 2-phenylphenol CHEMBL108829 7017 UNPD84239 NPC271440 C12H10O 170.07 -0.4603 2.67 5.063 0 1 20.23 2 2 13 1 InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H LLEMOWNGBBNAJR-UHFFFAOYSA-N Oc1ccccc1c1ccccc1 NPC302159 2-Picolinic Acid pyridine-2-carboxylic acid CHEMBL72628 1018 UNPD132262 NPC302159 C6H5NO2 123.03 -0.2398 1.79 1.025 3 1 50.19 2 1 9 0 InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) SIOXPEMLGUPBBT-UHFFFAOYSA-N OC(=O)c1ccccn1 NPC234109 2-Prop-1-En-2-Yl-2,3-Dihydrofuro[3,2-G]Chromen-7-One 2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-g]chromen-7-one CHEMBL1467672 611672 NPC234109 C14H12O3 228.08 1.2818 2.67 2.457 1 0 35.53 2 3 17 0 InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7,11H,1,6H2,2H3 VMWUHWZFDITAOL-UHFFFAOYSA-N CC(=C)C1Cc2c(O1)cc1c(c2)ccc(=O)o1 NPC254010 2-Propan-2-Ylfuro[3,2-G]Chromen-7-One 2-propan-2-ylfuro[3,2-g]chromen-7-one CHEMBL1586775 677576 ZINC000000041291 NPC254010 C14H12O3 228.08 0.6888 2.67 3.286 1 0 39.44 3 3 17 0 InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-8H,1-2H3 KVHBNBMOEQQULB-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2)cc(o1)C(C)C NPC99557 2-Tert-Butyl-6-[(3-Tert-Butyl-2-Hydroxy-5-Methylphenyl)Methyl]-4-Methylphenol 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol CHEMBL460648 8398 UNPD59201 NPC99557 C23H32O2 340.24 3.932 3.77 7.85 0 2 40.46 14 2 25 1 InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3 KGRVJHAUYBGFFP-UHFFFAOYSA-N Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O NPC306074 2-Tert-Butylphenol 2-tert-butylphenol CHEMBL108851 6923 NPC306074 C10H14O 150.1 1.0959 2.45 3.839 0 1 20.23 5 1 11 0 InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3 WJQOZHYUIDYNHM-UHFFFAOYSA-N Oc1ccccc1C(C)(C)C NPC139569 2-Tetradecyloxirane 2-tetradecyloxirane CHEMBL1606644 23741 40569 NPC139569 C16H32O 240.25 -3.8856 3.11 7.456 1 0 12.53 14 1 17 2 InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3 DSZTYVZOIUIIGA-UHFFFAOYSA-N CCCCCCCCCCCCCCC1OC1 NPC79945 3-((1R,4As,5R,6R,8Ar)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Acrylic Acid (E)-3-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid CHEMBL503611 44577210 ZINC000040834186 NPC79945 C17H26O4 294.18 0.1782 2.89 3.096 4 3 77.76 8 2 21 0 InChI=1S/C17H26O4/c1-11-4-6-13-16(2,12(11)5-7-15(20)21)9-8-14(19)17(13,3)10-18/h5,7,12-14,18-19H,1,4,6,8-10H2,2-3H3,(H,20,21)/b7-5+/t12-,13+,14-,16+,17+/m1/s1 ABRILZQPRHWMRY-JOAVWQPASA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C(=O)O)C NPC474433 3-((1R,4As,5R,6R,8As)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Propanoic Acid 3-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid CHEMBL468394 44577211 NPC474433 C17H28O4 296.2 -0.0219 2.89 3.097 4 3 77.76 9 2 21 0 InChI=1S/C17H28O4/c1-11-4-6-13-16(2,12(11)5-7-15(20)21)9-8-14(19)17(13,3)10-18/h12-14,18-19H,1,4-10H2,2-3H3,(H,20,21)/t12-,13+,14-,16+,17+/m1/s1 SGEDHDKBIVWPIX-VUBIOHBQSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC(=O)O)C NPC264706 3-((2R,3S)-2-(3,4-Dimethoxyphenyl)-7-Hydroxy-3-(Hydroxymethyl)-2,3-Dihydrobenzofuran-5-Yl)Acrylaldehyde (E)-3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal CHEMBL591728 46228974 UNPD196459 NPC264706 C20H20O6 356.13 -1.3545 3 1.738 2 2 85.22 10 3 26 0 InChI=1S/C20H20O6/c1-24-17-6-5-13(10-18(17)25-2)19-15(11-22)14-8-12(4-3-7-21)9-16(23)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 YGQBKZGYLCQCDU-GWKPYITFSA-N O=C/C=C/c1cc2c(c(c1)O)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)OC NPC187145 3-(1H-Benzimidazol-2-Yl)-7-(Diethylamino)Chromen-2-One 3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one CHEMBL374632 94381 NPC187145 C20H19N3O2 333.15 0.4793 3.11 4.231 4 1 58.22 6 4 25 0 InChI=1S/C20H19N3O2/c1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19/h5-12H,3-4H2,1-2H3,(H,21,22) GOLORTLGFDVFDW-UHFFFAOYSA-N CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c([nH]1)cccc2)CC NPC145885 3-(1H-Indol-3-Yl)-2-(Trimethylazaniumyl)Propanoate 3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate CHEMBL448328 3861164 10876 NPC145885 C14H18N2O2 246.14 -2.5697 2.56 1.163 3 1 55.92 8 2 18 0 InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3 AOHCBEAZXHZMOR-UHFFFAOYSA-N [O-]C(=O)C([N+](C)(C)C)Cc1c[nH]c2c1cccc2 NPC474440 3-(2-((1R,4As,5R,6R,8Ar)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Vinyl)-5-Methoxyfuran-2(5H)-One 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-methoxy-2H-furan-5-one CHEMBL468575 44577207 NPC474440 C21H30O5 362.21 0.7862 3.22 3.886 5 2 75.99 9 3 26 0 InChI=1S/C21H30O5/c1-13-5-8-16-20(2,10-9-17(23)21(16,3)12-22)15(13)7-6-14-11-18(25-4)26-19(14)24/h6-7,11,15-18,22-23H,1,5,8-10,12H2,2-4H3/b7-6+/t15-,16+,17-,18?,20+,21+/m1/s1 CNXJVKMKGPSCDO-ZPBQUNJGSA-N COC1OC(=O)C(=C1)/C=C/[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O NPC209355 3-(2-((1R,4As,5R,8Ar)-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-6-Oxo-Decahydronaphthalen-1-Yl)Vinyl)Furan-2(5H)-One 4-[(E)-2-[(1R,4aS,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethenyl]-2H-furan-5-one CHEMBL466153 44577191 ZINC000040875735 NPC209355 C20H26O4 330.18 1.2871 3.22 3.229 4 1 63.6 6 3 24 0 InChI=1S/C20H26O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-16,21H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,19+,20+/m1/s1 VZUQDSZLBXYRHS-WHCBKWPTSA-N OC[C@]1(C)C(=O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C NPC51486 3-(2-((1R,4As,5R,8As)-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-6-Oxodecahydronaphthalen-1-Yl)Ethyl)Furan-2(5H)-One 4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one CHEMBL511890 44577190 ZINC000040394769 NPC51486 C20H28O4 332.2 1.0079 3.22 3.27 4 1 63.6 7 3 24 0 InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-16,21H,1,4-8,10-12H2,2-3H3/t15-,16+,19+,20+/m1/s1 ROPZFDGMJDAXOR-LPWQTFTOSA-N OC[C@]1(C)C(=O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C NPC223451 3-(2,3-Dihydroxy-3-Methylbutyl)Resveratrol 5-[(E)-2-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]ethenyl]benzene-1,3-diol CHEMBL446319 10991144 UNPD28833 NPC223451 C19H22O5 330.15 -1.2276 3 2.979 2 5 101.15 12 2 24 0 InChI=1S/C19H22O5/c1-19(2,24)18(23)10-14-7-12(5-6-17(14)22)3-4-13-8-15(20)11-16(21)9-13/h3-9,11,18,20-24H,10H2,1-2H3/b4-3+/t18-/m1/s1 BPJJUNOJJPFGCB-OAJJDEHYSA-N Oc1cc(/C=C/c2ccc(c(c2)C[C@H](C(O)(C)C)O)O)cc(c1)O NPC87545 3-(2,4-Dihydroxyphenyl)-5,7-Dihydroxychromen-4-One 3-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL6665 5282074 ZINC000006525249 NPC87545 C15H10O6 286.05 -2.5079 2.45 0.549 1 4 107.22 5 3 21 0 InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H GSSOWCUOWLMMRJ-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1coc2c(c1=O)c(O)cc(c2)O NPC235428 3-(2,4-Dihydroxyphenyl)-7-Hydroxychromen-4-One 3-(2,4-dihydroxyphenyl)-7-hydroxychromen-4-one CHEMBL6694 5280520 UNPD57871 NPC235428 C15H10O5 270.05 -2.0476 2.56 1.512 1 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H ZCTNPCRBEWXCGP-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1coc2c(c1=O)ccc(c2)O NPC83214 3-(2,4-Dimethylphenyl)-2-Methylquinazolin-4-One 3-(2,4-dimethylphenyl)-2-methylquinazolin-4-one CHEMBL1577701 63382 33395 NPC83214 C17H16N2O 264.13 0.6938 3 4.937 3 0 32.67 4 3 20 0 InChI=1S/C17H16N2O/c1-11-8-9-16(12(2)10-11)19-13(3)18-15-7-5-4-6-14(15)17(19)20/h4-10H,1-3H3 MPMDMUROZIYIIM-UHFFFAOYSA-N Cc1ccc(c(c1)C)n1c(C)nc2c(c1=O)cccc2 NPC16947 3-(2-Carboxyethyldisulfanyl)Propanoic Acid 3-(2-carboxyethyldisulfanyl)propanoic acid CHEMBL338743 95116 UNPD199016 NPC16947 C6H10O4S2 210 0.7944 1.46 0.516 4 2 125.2 9 0 12 0 InChI=1S/C6H10O4S2/c7-5(8)1-3-11-12-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10) YCLSOMLVSHPPFV-UHFFFAOYSA-N OC(=O)CCSSCCC(=O)O NPC222078 3-(2-Ethylhexoxy)Propan-1-Amine 3-(2-ethylhexoxy)propan-1-amine CHEMBL1331832 21499 NPC222078 C11H25NO 187.19 -1.9691 2.45 2.956 2 1 35.25 12 0 13 0 InChI=1S/C11H25NO/c1-3-5-7-11(4-2)10-13-9-6-8-12/h11H,3-10,12H2,1-2H3 DVFGEIYOLIFSRX-UHFFFAOYSA-N CCCCC(COCCCN)CC NPC157212 3-(2-Methyl But-3-En-2-Yl)Xanthyletin 2,2-dimethyl-7-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one CHEMBL3596581 14133592 ZINC000015119414 6311 NPC157212 C19H20O3 296.14 2.7106 3.22 5.315 1 0 35.53 6 3 22 1 InChI=1S/C19H20O3/c1-6-18(2,3)14-10-13-9-12-7-8-19(4,5)22-16(12)11-15(13)21-17(14)20/h6-11H,1H2,2-5H3 DWYNSYAYGXNRPD-UHFFFAOYSA-N C=CC(c1cc2cc3C=CC(Oc3cc2oc1=O)(C)C)(C)C NPC25581 3-(3,4-Dihydroxyphenyl)-2-[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxypropanoic Acid 3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid CHEMBL66966 5315615 NPC25581 C18H16O8 360.08 -1.9057 2.56 2.083 4 5 144.52 12 2 26 0 InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ DOUMFZQKYFQNTF-ZZXKWVIFSA-N O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O NPC6913 3-(3,4-Dihydroxy-Phenyl)-2-[3-(3,4-Dihydroxy-Phenyl)-Acryloylamino]-Propionic Acid (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoic acid CHEMBL241190 6506968 ZINC000003649853 NPC6913 C18H17NO7 359.1 -1.8962 2.56 1.732 4 6 150.81 12 2 26 1 InChI=1S/C18H17NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,24)(H,25,26)/b6-3+/t12-/m0/s1 GPZFXSWMDFBRGS-UXONFWTHSA-N OC(=N[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O NPC242893 3-(3,4-Dihydroxyphenyl)-7-Hydroxychromen-4-One 3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one CHEMBL13486 5284648 ZINC000000391976 36761 NPC242893 C15H10O5 270.05 -2.0476 2.56 1.941 1 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H DDKGKOOLFLYZDL-UHFFFAOYSA-N Oc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)O)O NPC293201 3-(3,4-Dimethoxybenzylidene)-7-Methoxychroman-4-One (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxychromen-4-one CHEMBL597065 5783568 UNPD36600 NPC293201 C19H18O5 326.12 -0.2895 3 2.88 1 0 53.99 7 3 24 0 InChI=1S/C19H18O5/c1-21-14-5-6-15-17(10-14)24-11-13(19(15)20)8-12-4-7-16(22-2)18(9-12)23-3/h4-10H,11H2,1-3H3/b13-8+ YKRAQIAZPKGEIC-MDWZMJQESA-N COc1ccc2c(c1)OC/C(=C\c1ccc(c(c1)OC)OC)/C2=O NPC185607 3-(3,4-Dimethoxyphenyl)-7-Methoxychromen-4-One 3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one CHEMBL273891 628528 UNPD170579 21902 NPC185607 C18H16O5 312.1 -0.8221 2.89 3.069 1 0 53.99 7 3 23 0 InChI=1S/C18H16O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10H,1-3H3 UKWLNMIPRJLYGH-UHFFFAOYSA-N COc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC NPC137685 3-(3,4-Dimethoxyphenyl)Propan-1-Ol 3-(3,4-dimethoxyphenyl)propan-1-ol CHEMBL2088633 77528 UNPD156036 NPC137685 C11H16O3 196.11 -0.7779 2.34 1.604 1 1 38.69 8 1 14 0 InChI=1S/C11H16O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8,12H,3-4,7H2,1-2H3 ZISWRXJZUKDIOO-UHFFFAOYSA-N OCCCc1ccc(c(c1)OC)OC NPC283152 3-(3-Methylbut-2-Enyl)-4-(3-Methylbut-2-Enyloxy)Quinolin-2-Ol 4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)-1H-quinolin-2-one CHEMBL444821 4556 UNPD78457 NPC283152 C19H23NO2 297.17 2.8308 3.22 4.792 1 1 42.35 10 2 22 0 InChI=1S/C19H23NO2/c1-13(2)9-10-16-18(22-12-11-14(3)4)15-7-5-6-8-17(15)20-19(16)21/h5-9,11H,10,12H2,1-4H3,(H,20,21) YADLZLRNLRNTCM-UHFFFAOYSA-N CC(=CCOc1c(CC=C(C)C)c(O)nc2c1cccc2)C NPC271985 3-(4-Hydroxy-3,5-Dimethoxyphenyl)Acrylaldehyde (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal CHEMBL225067 5280802 ZINC000001530242 NPC271985 C11H12O4 208.07 -0.3952 2.23 0.868 1 1 55.76 7 1 15 0 InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ CDICDSOGTRCHMG-ONEGZZNKSA-N COc1cc(/C=C/C=O)cc(c1O)OC NPC105511 3-(4-Hydroxyphenyl)-6-Methoxy-7-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One 3-(4-hydroxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL1574061 12004532 8818 NPC105511 C22H22O10 446.12 -3.386 2.78 0.923 6 5 155.14 11 4 32 0 InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 OZBAVEKZGSOMOJ-UHFFFAOYSA-N OCC1OC(Oc2cc3occ(c(=O)c3cc2OC)c2ccc(cc2)O)C(C(C1O)O)O NPC471677 3-(4-Methoxyphenyl)-1-(3,5,7-Trihydroxy-2,2-Dimethyl-8-(3-Methylbut-2-Enyl)Chroman-6-Yl)Propan-1-One 3-(4-methoxyphenyl)-1-[3,5,7-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]propan-1-one CHEMBL3103546 73669805 NPC471677 C26H32O6 440.22 0.7301 3.66 4.528 2 3 96.22 15 3 32 0 InChI=1S/C26H32O6/c1-15(2)6-12-18-23(29)22(20(27)13-9-16-7-10-17(31-5)11-8-16)24(30)19-14-21(28)26(3,4)32-25(18)19/h6-8,10-11,21,28-30H,9,12-14H2,1-5H3 LZXJHEPXISBUNX-UHFFFAOYSA-N COc1ccc(cc1)CCC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)CC(C(O2)(C)C)O NPC230068 3-(4-Tert-Butylphenyl)-2-Methylpropanal 3-(4-tert-butylphenyl)-2-methylpropanal CHEMBL1496715 228987 NPC230068 C14H20O 204.15 1.9798 2.89 6.362 1 0 17.07 8 1 15 1 InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3 SDQFDHOLCGWZPU-UHFFFAOYSA-N O=CC(Cc1ccc(cc1)C(C)(C)C)C NPC470706 3-(Benzo[D][1,3]Dioxol-5-Yl)-N-Cyclohexylacrylamide (E)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylprop-2-enamide CHEMBL2203918 692702 NPC470706 C16H19NO3 273.14 -1.6257 2.78 3.779 2 1 51.05 4 3 20 0 InChI=1S/C16H19NO3/c18-16(17-13-4-2-1-3-5-13)9-7-12-6-8-14-15(10-12)20-11-19-14/h6-10,13H,1-5,11H2,(H,17,18)/b9-7+ HEVXIAMRBRLSEJ-VQHVLOKHSA-N OC(=NC1CCCCC1)/C=C/c1ccc2c(c1)OCO2 NPC319140 3-(Furan-3-Yl)-3A,7-Dimethyl-3,4,5,6-Tetrahydro-2-Benzofuran-1-One 3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one CHEMBL1595442 500095 NPC319140 C14H16O3 232.11 0.532 2.67 2.072 2 0 39.44 3 3 17 0 InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3 XYYAFLHHHZVPRN-UHFFFAOYSA-N CC1=C2C(=O)OC(C2(CCC1)C)c1cocc1 NPC165770 3-(Gamma,Gamma-Dimethylallyl)Resveratrol 5-[(E)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,3-diol CHEMBL457145 636928 UNPD178901 NPC165770 C19H20O3 296.14 0.9643 3.22 4.906 0 3 60.69 9 2 22 0 InChI=1S/C19H20O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-6,8-12,20-22H,7H2,1-2H3/b5-4+ BWCJJGGZRYKPID-SNAWJCMRSA-N CC(=CCc1cc(/C=C/c2cc(O)cc(c2)O)ccc1O)C NPC230713 3-(Gamma,Gamma-Dimethylpropenyl)Moracinm 5-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol CHEMBL463125 42605184 UNPD167869 37532 NPC230713 C19H18O4 310.12 0.3424 3.11 3.365 0 3 73.83 8 3 23 0 InChI=1S/C19H18O4/c1-11(2)3-5-16-17(22)6-4-12-9-18(23-19(12)16)13-7-14(20)10-15(21)8-13/h3-4,6-10,20-22H,5H2,1-2H3 PMSZSXKBGUQXFG-UHFFFAOYSA-N CC(=CCc1c(O)ccc2c1oc(c2)c1cc(O)cc(c1)O)C NPC475961 3,3',4',5-Tetramethoxybibenzyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene CHEMBL519743 14079759 NPC475961 C18H22O4 302.15 -0.0824 3 4.122 0 0 36.92 11 2 22 0 InChI=1S/C18H22O4/c1-19-15-9-14(10-16(12-15)20-2)6-5-13-7-8-17(21-3)18(11-13)22-4/h7-12H,5-6H2,1-4H3 HCRRYKYLZWKBBM-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)OC)cc(c1)OC NPC2682 3,3',5-Trimethoxybibenzyl 1,3-dimethoxy-5-[2-(3-methoxyphenyl)ethyl]benzene CHEMBL444998 15693460 ZINC000034628553 NPC2682 C17H20O3 272.14 -0.0306 3 4.777 0 0 27.69 9 2 20 0 InChI=1S/C17H20O3/c1-18-15-6-4-5-13(9-15)7-8-14-10-16(19-2)12-17(11-14)20-3/h4-6,9-12H,7-8H2,1-3H3 JKLWPFRFUHSWOA-UHFFFAOYSA-N COc1cccc(c1)CCc1cc(OC)cc(c1)OC NPC280312 3,3-Dibromoprop-2-Enoic Acid 3,3-dibromoprop-2-enoic acid CHEMBL1521683 13250147 UNPD112480 NPC280312 C3H2Br2O2 227.84 1.3198 1.35 1.657 2 1 37.3 4 0 7 0 InChI=1S/C3H2Br2O2/c4-2(5)1-3(6)7/h1H,(H,6,7) VWWPGQPTCCQNIO-UHFFFAOYSA-N BrC(=CC(=O)O)Br NPC116907 3,3'-Dihydroxy-4',5-Dimethoxybibenzyl 5-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol CHEMBL426871 3085362 UNPD165635 NPC116907 C16H18O4 274.12 -0.8994 2.78 3.084 0 2 58.92 9 2 20 0 InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-16(20-2)15(18)9-11/h5-10,17-18H,3-4H2,1-2H3 SDXKZPQOVUDXIY-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)O)OC)cc(c1)O NPC201145 3,3-Dihydroxyterphenyllin 4-[4-(3,4-dihydroxyphenyl)-3-hydroxy-2,5-dimethoxyphenyl]benzene-1,2-diol CHEMBL1795467 10429220 UNPD53392 NPC201145 C20H18O7 370.11 -2.4051 2.89 1.879 0 5 119.61 11 3 27 0 InChI=1S/C20H18O7/c1-26-17-9-12(10-3-5-13(21)15(23)7-10)20(27-2)19(25)18(17)11-4-6-14(22)16(24)8-11/h3-9,21-25H,1-2H3 VXSPWGWNHZICJF-UHFFFAOYSA-N COc1cc(c2ccc(c(c2)O)O)c(c(c1c1ccc(c(c1)O)O)O)OC NPC118840 3'',3''-Dimethylpyrano[3',4']2,4,2'-Trihydroxychalcone (E)-3-(2,4-dihydroxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one CHEMBL496842 11566255 UNPD145106 NPC118840 C20H18O5 338.12 -0.3758 3.11 2.99 1 3 86.99 8 3 25 0 InChI=1S/C20H18O5/c1-20(2)10-9-15-18(25-20)8-6-14(19(15)24)16(22)7-4-12-3-5-13(21)11-17(12)23/h3-11,21,23-24H,1-2H3/b7-4+ YRSOJUCHXHTKQU-QPJJXVBHSA-N Oc1ccc(c(c1)O)/C=C/C(=O)c1ccc2c(c1O)C=CC(O2)(C)C NPC279989 3,3'-O-Dimethylquercetin 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxychromen-4-one CHEMBL511363 5316900 ZINC000005999148 40959 NPC279989 C17H14O7 330.07 -2.3282 2.56 1.363 2 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3 FMEHGPQTMOPUGM-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O NPC183781 3',4',4A',9A'-Tetrahydro-6,7'-Dimethylspiro[Benzofuran-3(2H),2'-Pyrano[2,3-B]Benzofuran]-2,4A'-Diol (2S,3S,4'aR,9'aS)-6,7'-dimethylspiro[2H-1-benzofuran-3,2'-4,9a-dihydro-3H-pyrano[2,3-b][1]benzofuran]-2,4'a-diol CHEMBL486806 44559245 UNPD191767 NPC183781 C20H20O5 340.13 0.1069 3.11 3.828 3 2 68.15 4 5 25 0 InChI=1S/C20H20O5/c1-11-3-5-13-15(9-11)24-18-19(13,22)7-8-20(25-18)14-6-4-12(2)10-16(14)23-17(20)21/h3-6,9-10,17-18,21-22H,7-8H2,1-2H3/t17-,18-,19+,20-/m0/s1 YMKQULZUUJUBPP-HAGHYFMRSA-N Cc1ccc2c(c1)O[C@@H]([C@@]12CC[C@@]2([C@H](O1)Oc1c2ccc(c1)C)O)O NPC107672 3,4,5,3'-Tetrahydroxybenzophenone (3-hydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone CHEMBL1256379 52948815 UNPD199657 NPC107672 C13H10O5 246.05 -2.105 2.34 1.417 1 4 97.99 6 2 18 0 InChI=1S/C13H10O5/c14-9-3-1-2-7(4-9)12(17)8-5-10(15)13(18)11(16)6-8/h1-6,14-16,18H BGRHXPHEMQYXJP-UHFFFAOYSA-N Oc1cccc(c1)C(=O)c1cc(O)c(c(c1)O)O NPC23955 3',4',5,6-Tetramethoxy Flavone 2-(3,4-dimethoxyphenyl)-5,6-dimethoxychromen-4-one CHEMBL252339 14055876 UNPD109406 NPC23955 C19H18O6 342.11 -0.7108 2.89 2.68 1 0 63.22 9 3 25 0 InChI=1S/C19H18O6/c1-21-13-6-5-11(9-17(13)23-3)16-10-12(20)18-14(25-16)7-8-15(22-2)19(18)24-4/h5-10H,1-4H3 KFMFKHCKPGKKNV-UHFFFAOYSA-N COc1ccc(cc1OC)c1cc(=O)c2c(o1)ccc(c2OC)OC NPC3825 3',4',5,7-Tetrahydroxy-6-(3,3-Dimethylallyl)-Flavone 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL1915459 14604081 UNPD42929 NPC3825 C20H18O6 354.11 -0.4674 3 2.503 1 4 107.22 9 3 26 0 InChI=1S/C20H18O6/c1-10(2)3-5-12-14(22)8-18-19(20(12)25)16(24)9-17(26-18)11-4-6-13(21)15(23)7-11/h3-4,6-9,21-23,25H,5H2,1-2H3 AFJYQKPCJLMHCC-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O)C NPC88804 3',4',5,7-Tetrahydroxy-8-(3,3-Dimethylallyl)-Flavone 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL1783943 21147597 UNPD10885 NPC88804 C20H18O6 354.11 -0.4674 3 2.503 1 4 107.22 9 3 26 0 InChI=1S/C20H18O6/c1-10(2)3-5-12-14(22)8-16(24)19-17(25)9-18(26-20(12)19)11-4-6-13(21)15(23)7-11/h3-4,6-9,21-24H,5H2,1-2H3 WLZYCSNLBZYEHT-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)C NPC299939 3,4,5-Tribromo-2-(2,4-Dibromophenoxy)Phenol 3,4,5-tribromo-2-(2,4-dibromophenoxy)phenol CHEMBL464577 11952901 UNPD180771 NPC299939 C12H5Br5O2 575.62 3.8296 2.01 5.891 0 1 29.46 8 2 19 1 InChI=1S/C12H5Br5O2/c13-5-1-2-9(6(14)3-5)19-12-8(18)4-7(15)10(16)11(12)17/h1-4,18H LNZHBUPVHNJGJG-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1c(O)cc(c(c1Br)Br)Br NPC226629 3,4,5'-Trihydroxy-3'-Methoxy-Trans-Stilbene 4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]benzene-1,2-diol CHEMBL3094515 20735621 UNPD215803 NPC226629 C15H14O4 258.09 -0.9649 2.67 3.21 0 3 69.92 7 2 19 0 InChI=1S/C15H14O4/c1-19-13-7-11(6-12(16)9-13)3-2-10-4-5-14(17)15(18)8-10/h2-9,16-18H,1H3/b3-2+ AOMAYOSPRMTXRK-NSCUHMNNSA-N COc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O NPC104983 3,4,5-Trihydroxy-Benzoic Acid (2R,3S)-5,7-Dihydroxy-2-(3,4,5-Trihydroxy-Phenyl)-Chroman-3-Yl Ester [(2R,3S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL126079 5276890 ZINC000003870414 NPC104983 C22H18O11 458.08 -3.966 2.67 0.694 2 8 197.37 12 4 33 1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m0/s1 WMBWREPUVVBILR-GHTZIAJQSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O NPC114179 3,4,5-Trihydroxy-Benzoic Acid (2S,3S)-2-(3,4-Dihydroxy-Phenyl)-5,7-Dihydroxy-Chroman-3-Yl Ester [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL126142 65056 UNPD155101 33478 NPC114179 C22H18O10 442.09 -3.5057 2.78 1.228 2 7 177.14 11 4 32 1 InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1 LSHVYAFMTMFKBA-FPOVZHCZSA-N Oc1cc(O)c2c(c1)O[C@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O NPC43669 3,4,5-Trihydroxyxanthen-9-One 3,4,5-trihydroxyxanthen-9-one CHEMBL3704818 46209537 UNPD220405 NPC43669 C13H8O5 244.04 -1.7988 2.34 1.043 1 3 86.99 3 3 18 0 InChI=1S/C13H8O5/c14-8-5-4-7-10(16)6-2-1-3-9(15)12(6)18-13(7)11(8)17/h1-5,14-15,17H GYXLJFKBGTVCHD-UHFFFAOYSA-N Oc1c(O)ccc2c1oc1c(O)cccc1c2=O NPC244364 3,4,5-Trimethoxy-6'',6''-Dimethylpyran[2'',3'':3',4']Stilbene 2,2-dimethyl-7-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]chromene CHEMBL463011 10689330 UNPD148430 NPC244364 C22H24O4 352.17 1.2202 3.44 5.43 0 0 36.92 10 3 26 1 InChI=1S/C22H24O4/c1-22(2)11-10-17-9-8-15(12-18(17)26-22)6-7-16-13-19(23-3)21(25-5)20(14-16)24-4/h6-14H,1-5H3/b7-6+ WPVCFJCNTJKNBK-VOTSOKGWSA-N COc1cc(/C=C/c2ccc3c(c2)OC(C=C3)(C)C)cc(c1OC)OC NPC276195 3,4,5-Trimethoxyphenyl-Beta-D-Glucopyranoside (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol CHEMBL469618 636454 ZINC000031155414 NPC276195 C15H22O9 346.13 -2.3626 2.12 -0.607 5 4 127.07 13 2 24 0 InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15-/m1/s1 NBLLRWANAFOKON-ZHZXCYKASA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC248102 3,4,6,7-Tetrahydroxyxanthone 2,3,5,6-tetrahydroxyxanthen-9-one CHEMBL477740 10355232 UNPD191838 NPC248102 C13H8O6 260.03 -2.2591 2.23 0.509 1 4 107.22 4 3 19 0 InChI=1S/C13H8O6/c14-7-2-1-5-11(17)6-3-8(15)9(16)4-10(6)19-13(5)12(7)18/h1-4,14-16,18H ZIUFQHOTGSSKBS-UHFFFAOYSA-N Oc1cc2oc3c(O)c(O)ccc3c(=O)c2cc1O NPC70136 3',4',7-Trihydroxyflavon 2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one CHEMBL301624 5322065 ZINC000006092199 21717 NPC70136 C15H10O5 270.05 -1.8845 2.56 1.996 1 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H PVFGJHYLIHMCQD-UHFFFAOYSA-N Oc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)O)O NPC197188 3,4,8,10-Tetrahydroxy-2-(Hydroxymethyl)-9-Methoxy-3,4,4A,10B-Tetrahydro-2H-Pyrano[3,2-C]Isochromen-6-One;Hydrate 3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one;hydrate CHEMBL1402585 6419883 NPC197188 C14H16O9.H2O 328.08 -2.8389 2.01 -2.021 6 5 145.91 8 3 23 0 InChI=1S/C14H16O9.H2O/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12;/h2,6,8,10,12-13,15-19H,3H2,1H3;1H2 QCWSXSAFDSGKAT-UHFFFAOYSA-N OCC1OC2C(C(C1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC.O NPC175838 3,4,8-Trimethoxyphenanthrene-2,5-Diol 3,4,8-trimethoxyphenanthrene-2,5-diol CHEMBL1085553 46871897 ZINC000049792999 27261 NPC175838 C17H16O5 300.1 -1.076 2.78 1.813 0 2 68.15 8 3 22 0 InChI=1S/C17H16O5/c1-20-13-7-6-11(18)15-10(13)5-4-9-8-12(19)16(21-2)17(22-3)14(9)15/h4-8,18-19H,1-3H3 RWWKZMYUOWSSPW-UHFFFAOYSA-N COc1c(O)cc2c(c1OC)c1c(O)ccc(c1cc2)OC NPC65591 3',4'-Demethylene-4-Demethyl-Podophyllotoxin (3aR,4R,9R,9aR)-4,6,7-trihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one CHEMBL99342 468863 UNPD207832 NPC65591 C20H20O8 388.12 -2.527 2.78 0.204 3 4 125.68 9 4 28 0 InChI=1S/C20H20O8/c1-26-14-3-8(4-15(27-2)19(14)24)16-9-5-12(21)13(22)6-10(9)18(23)11-7-28-20(25)17(11)16/h3-6,11,16-18,21-24H,7H2,1-2H3/t11-,16+,17-,18-/m0/s1 SMPCOLOECPREKW-MJQACMKBSA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc(O)c(c2)O)O NPC191194 3,4-Dibromo-2-(5-Bromo-2-Hydroxyphenoxy)Phenol 3,4-dibromo-2-(5-bromo-2-hydroxyphenoxy)phenol CHEMBL187472 44396194 UNPD12700 NPC191194 C12H7Br3O3 435.79 1.5917 2.12 4.06 0 2 49.69 7 2 18 0 InChI=1S/C12H7Br3O3/c13-6-1-3-8(16)10(5-6)18-12-9(17)4-2-7(14)11(12)15/h1-5,16-17H MQTQEJZMDKSDNZ-UHFFFAOYSA-N Brc1ccc(c(c1)Oc1c(O)ccc(c1Br)Br)O NPC224389 3,4-Dicaffeoylquinic Acid (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid CHEMBL249448 5281780 UNPD13564 40934 NPC224389 C25H24O12 516.13 -2.3865 2.89 1.085 8 7 211.28 16 3 37 1 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 UFCLZKMFXSILNL-PSEXTPKNSA-N O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC138360 3',4'-Didemethylnobiletin 2-(3,4-dihydroxyphenyl)-5,6,7,8-tetramethoxychromen-4-one CHEMBL438292 5318041 ZINC000014437310 9509 NPC138360 C19H18O8 374.1 -1.6314 2.67 1.183 1 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-15-14-12(22)8-13(9-5-6-10(20)11(21)7-9)27-16(14)18(25-3)19(26-4)17(15)24-2/h5-8,20-21H,1-4H3 ZDLYNMZEAFURQY-UHFFFAOYSA-N COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc(c(c1)O)O NPC270256 3',4'-Dihydrobraylin 6-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one CHEMBL3235994 90655369 UNPD160791 NPC270256 C15H16O4 260.1 0.9762 2.67 2.679 1 0 44.76 4 3 19 0 InChI=1S/C15H16O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-5,8H,6-7H2,1-3H3 BZMZEWWDSNLUOM-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c2c1OC(C)(C)CC2 NPC203133 3,4'-Dihydroxy-3',4,5-Trimethoxybibenzyl 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,3-dimethoxyphenol CHEMBL3337992 86024947 UNPD40754 NPC203133 C17H20O5 304.13 -0.9512 2.78 2.64 0 2 68.15 11 2 22 0 InChI=1S/C17H20O5/c1-20-15-9-11(6-7-13(15)18)4-5-12-8-14(19)17(22-3)16(10-12)21-2/h6-10,18-19H,4-5H2,1-3H3 UTXKXSRRVOYQSF-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)O)cc(c1OC)O NPC79672 3,4-Dihydroxybenzalacetone (E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one CHEMBL75390 9942292 ZINC000000005614 6074 NPC79672 C10H10O3 178.06 -0.8134 2.23 1.403 1 2 57.53 5 1 13 0 InChI=1S/C10H10O3/c1-7(11)2-3-8-4-5-9(12)10(13)6-8/h2-6,12-13H,1H3/b3-2+ YIFZKRGUGKLILR-NSCUHMNNSA-N CC(=O)/C=C/c1ccc(c(c1)O)O NPC472271 3,4-Dihydroxyphenethyl 3-(3,4-Dihydroxyphenyl)Propanoate 2-(3,4-dihydroxyphenyl)ethyl 3-(3,4-dihydroxyphenyl)propanoate CHEMBL3357165 58446617 NPC472271 C17H18O6 318.11 -1.5679 2.67 2.343 2 4 107.22 11 2 23 0 InChI=1S/C17H18O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-2,4-5,9-10,18-21H,3,6-8H2 GQGAKMDGSLWLHO-UHFFFAOYSA-N O=C(CCc1ccc(c(c1)O)O)OCCc1ccc(c(c1)O)O NPC4665 3,4-Dihydroxyphenylacetic Acid 2-(3,4-dihydroxyphenyl)acetic acid CHEMBL1284 547 UNPD147290 NPC4665 C8H8O4 168.04 -1.1256 1.9 0.528 2 3 77.76 5 1 12 0 InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) CFFZDZCDUFSOFZ-UHFFFAOYSA-N OC(=O)Cc1ccc(c(c1)O)O NPC266045 3,4-Dihydroxyphenylethyl Beta-D-Glucopyranoside (2R,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL1689261 5316821 ZINC000033830801 40958 NPC266045 C14H20O8 316.12 -2.8606 2.12 -0.471 6 6 139.84 11 2 22 1 InChI=1S/C14H20O8/c15-6-10-11(18)12(19)13(20)14(22-10)21-4-3-7-1-2-8(16)9(17)5-7/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1 PQQITYGQJLPDFC-RKQHYHRCSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC55615 3',4'-Diisovalerylkhellactone [(9S,10S)-8,8-dimethyl-9-(3-methylbutanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate CHEMBL477694 44584701 UNPD69967 NPC55615 C24H30O7 430.2 1.6424 3.33 5.203 5 0 88.13 14 3 31 1 InChI=1S/C24H30O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-10,13-14,22-23H,11-12H2,1-6H3/t22-,23-/m0/s1 LJYPJWICCCIAKW-GOTSBHOMSA-N CC(CC(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)CC(C)C)(C)C)C NPC295317 3,4-Dimethoxybenzaldehyde 3,4-dimethoxybenzaldehyde CHEMBL1088937 8419 UNPD118415 40408 NPC295317 C9H10O3 166.06 -0.296 2.12 1.559 1 0 35.53 5 1 12 0 InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 WJUFSDZVCOTFON-UHFFFAOYSA-N COc1cc(C=O)ccc1OC NPC145052 3,4-Dimethoxydalbergione 2,3-dimethoxy-5-[(1R)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione CHEMBL1591258 115019 UNPD38117 NPC145052 C17H16O4 284.1 -0.1855 2.89 4.621 4 0 52.6 7 2 21 0 InChI=1S/C17H16O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12H,1H2,2-3H3/t12-/m1/s1 LJEJBLOFFDLRIH-GFCCVEGCSA-N C=C[C@@H](C1=CC(=O)C(=C(C1=O)OC)OC)c1ccccc1 NPC77955 3',4'-Dimethoxyflavone 2-(3,4-dimethoxyphenyl)chromen-4-one CHEMBL91153 688674 ZINC000000057672 6225 NPC77955 C17H14O4 282.09 -0.6072 2.89 3.779 1 0 44.76 5 3 21 0 InChI=1S/C17H14O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-10H,1-2H3 ZGHORMOOTZTQFL-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)cccc2 NPC152684 3,4-Dimethyl-Pent-2-Enoic Acid [(3S,5S,8R,9S,10S,13S,14S,17S)-17-(1-Dimethylamino-Ethyl)-10-Methyl-13-(S)-Methyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Amide (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3,4-dimethylpent-2-enamide CHEMBL359415 44364861 UNPD117871 NPC152684 C30H52N2O 456.41 2.2829 4.43 9.507 3 1 35.83 14 4 33 1 InChI=1S/C30H52N2O/c1-19(2)20(3)17-28(33)31-23-13-15-29(5)22(18-23)9-10-24-26-12-11-25(21(4)32(7)8)30(26,6)16-14-27(24)29/h17,19,21-27H,9-16,18H2,1-8H3,(H,31,33)/b20-17+/t21-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1 GQPGTQPICSXROA-GGKHHMRBSA-N OC(=N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)/C=C(/C(C)C)\C NPC296624 3',4'-Disenecioylkhellactone [(9S,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate CHEMBL517515 1119128 ZINC000000855989 NPC296624 C24H26O7 426.17 3.326 3.33 4.299 5 0 88.13 12 3 31 0 InChI=1S/C24H26O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-12,22-23H,1-6H3/t22-,23-/m0/s1 UHWIZIJICYWABA-GOTSBHOMSA-N CC(=CC(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)C=C(C)C)(C)C)C NPC471515 3,4'-O-Dimethylquercetin 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-2,3-dihydrochromen-4-one CHEMBL253946 44446550 NPC471515 C17H16O7 332.09 -2.1099 2.56 0.208 2 3 105.45 8 3 24 0 InChI=1S/C17H16O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,16-20H,1-2H3 YMSMRPNRLZXMMQ-UHFFFAOYSA-N COC1C(Oc2c(C1=O)c(O)cc(c2)O)c1ccc(c(c1)O)OC NPC277315 3,4-O-Trans-Caffeoylquinic Acid Methyl Ester methyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate CHEMBL516541 10052718 ZINC000042875886 37454 NPC277315 C26H26O12 530.14 -2.1355 3 1.406 8 6 200.28 17 3 38 1 InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24+,26-/m1/s1 PKJBSZTYNDRXEQ-GMGOHGFSSA-N COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H](C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O NPC227192 3,5,4'-Trihydroxy-6,7,3'-Trimethoxyflavone 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one CHEMBL3325484 6453535 UNPD179152 NPC227192 C18H16O8 360.08 -2.036 2.56 1.546 2 3 114.68 10 3 26 0 InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-16(22)14(20)13-11(26-17)7-12(24-2)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3 RQJFJWHHIIPKGW-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)OC)O)c(c(=O)c2c(c1OC)O)O NPC182421 3',5,5',7-Tetrahydroxyflavanone (2S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL1272251 52945930 ZINC000014728393 41142 NPC182421 C15H12O6 288.06 -2.2747 2.45 -0.066 1 4 107.22 5 3 21 0 InChI=1S/C15H12O6/c16-8-1-7(2-9(17)3-8)13-6-12(20)15-11(19)4-10(18)5-14(15)21-13/h1-5,13,16-19H,6H2/t13-/m0/s1 AYHOUUNTAVCXBN-ZDUSSCGKSA-N Oc1cc(O)cc(c1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC181250 3,5,6,7,3',4',5'-Heptamethoxyflavone 3,5,6,7-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one CHEMBL3109440 389001 ZINC000001649870 40756 NPC181250 C22H24O9 432.14 -1.2063 2.89 2.032 2 0 90.91 15 3 31 0 InChI=1S/C22H24O9/c1-24-13-8-11(9-14(25-2)19(13)27-4)18-22(30-7)17(23)16-12(31-18)10-15(26-3)20(28-5)21(16)29-6/h8-10H,1-7H3 SHRSLVWLFNSTLK-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)OC NPC201547 3,5,6,7,8,3',4'-Heptamethoxyflavone 2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one CHEMBL77993 150893 ZINC000001614080 34451 NPC201547 C22H24O9 432.14 -1.2063 2.89 2.032 2 0 90.91 15 3 31 0 InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3 SSXJHQZOHUYEGD-UHFFFAOYSA-N COc1cc(ccc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)OC)OC NPC69752 3,5,6,7-Tetramethoxy-2-(4-Methoxyphenyl)Chromen-4-One 3,5,6,7-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL463156 521171 UNPD178049 NPC69752 C20H20O7 372.12 -1.1027 2.89 2.92 2 0 72.45 11 3 27 0 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)17-20(26-5)16(21)15-13(27-17)10-14(23-2)18(24-3)19(15)25-4/h6-10H,1-5H3 OWNRDLYPIYHOQK-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)OC NPC471745 3,5,7-Triacetylcatechin [(2S,3S)-5,7-diacetyloxy-2-(3,4-dihydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate CHEMBL3109443 76317499 NPC471745 C21H18O10 430.09 -1.7896 2.67 1.819 5 2 145.66 12 3 31 0 InChI=1S/C21H18O10/c1-9(22)28-13-7-16(29-10(2)23)18-17(8-13)31-20(21(19(18)27)30-11(3)24)12-4-5-14(25)15(26)6-12/h4-8,20-21,25-26H,1-3H3/t20-,21+/m0/s1 DJVADJFNDQYSQR-LEWJYISDSA-N CC(=O)Oc1cc2O[C@@H](c3ccc(c(c3)O)O)[C@@H](C(=O)c2c(c1)OC(=O)C)OC(=O)C NPC197285 3,5,7-Trihydroxy-2-[4-Hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Chromen-4-One 3,5,7-trihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one CHEMBL1222354 9934142 ZINC000031166757 NPC197285 C21H20O12 464.1 -4.5481 2.45 -0.156 7 8 206.6 12 4 33 1 InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 YLWQTYZKYGNKPI-HMGRVEAOSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC29841 3',5,7-Trihydroxy-3,4',5',6-Tetramethoxyflavone 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,6-dimethoxychromen-4-one CHEMBL3407749 44258045 UNPD58036 NPC29841 C19H18O9 390.1 -2.4318 2.56 0.475 2 3 123.91 12 3 28 0 InChI=1S/C19H18O9/c1-24-12-6-8(5-9(20)17(12)25-2)16-19(27-4)15(23)13-11(28-16)7-10(21)18(26-3)14(13)22/h5-7,20-22H,1-4H3 WTTGIVJDHDPLCL-UHFFFAOYSA-N COc1c(O)cc(cc1OC)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC NPC219330 3,5,7-Trihydroxy-3',4',5'-Trimethoxyflavone 3,5,7-trihydroxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one CHEMBL75258 5481248 ZINC000006483700 NPC219330 C18H16O8 360.08 -2.036 2.56 1.546 2 3 114.68 10 3 26 0 InChI=1S/C18H16O8/c1-23-12-4-8(5-13(24-2)18(12)25-3)17-16(22)15(21)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-20,22H,1-3H3 LHNLHJJGLDWGFS-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1O)O NPC61546 3,5,7-Trimethoxyflavone 3,5,7-trimethoxy-2-phenylchromen-4-one CHEMBL75772 117900 UNPD102606 NPC61546 C18H16O5 312.1 -0.9991 2.89 4.441 2 0 53.99 7 3 23 0 InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3 CBTHKWVPSIGKMI-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccccc1 NPC471976 3,5,8-Trihydroxy-2,2-Dimethyl-3,4-Dihydropyrano[3,2-B]Xanthen-6-One 3,5,8-trihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one CHEMBL3314606 46872919 NPC471976 C18H16O6 328.09 -1.3468 2.78 1.175 2 3 96.22 5 4 24 0 InChI=1S/C18H16O6/c1-18(2)14(20)6-10-12(24-18)7-13-15(17(10)22)16(21)9-5-8(19)3-4-11(9)23-13/h3-5,7,14,19-20,22H,6H2,1-2H3 RRMPIEAXERVWKC-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(o2)cc2c(c1O)CC(C(O2)(C)C)O NPC86007 3,5-Dibromo-2-(2,4-Dibromophenoxy)Phenol 3,5-dibromo-2-(2,4-dibromophenoxy)phenol CHEMBL258224 3086109 UNPD41474 NPC86007 C12H6Br4O2 497.71 2.9408 2.12 5.457 0 1 29.46 7 2 18 1 InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5,17H SNCQITRZEBFIRW-UHFFFAOYSA-N Brc1ccc(c(c1)Br)Oc1c(O)cc(cc1Br)Br NPC100395 3,5-Dibromo-4-Hydroxybenzaldehyde 3,5-dibromo-4-hydroxybenzaldehyde CHEMBL254956 18100 UNPD33960 NPC100395 C7H4Br2O2 277.86 1.1249 1.79 2.352 1 1 37.3 4 1 11 0 InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H SXRHGLQCOLNZPT-UHFFFAOYSA-N O=Cc1cc(Br)c(c(c1)Br)O NPC93376 3,5-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-6,7-Dimethoxychromen-4-One 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one CHEMBL77588 5317287 ZINC000005733650 33244 NPC93376 C18H16O8 360.08 -2.036 2.56 1.546 2 3 114.68 10 3 26 0 InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-16(22)14(20)13-11(26-17)7-12(24-2)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3 ZZEQOHMDRQUMMH-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)O)OC)c(c(=O)c2c(c1OC)O)O NPC248872 3,5-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One 3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL2024312 5393154 UNPD42738 NPC248872 C15H10O5 270.05 -1.8806 2.56 2.878 2 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-9-6-4-8(5-7-9)15-14(19)13(18)12-10(17)2-1-3-11(12)20-15/h1-7,16-17,19H ZLNYYIOAMRCRGD-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2cccc(c2c(=O)c1O)O NPC128216 3,5-Dihydroxy-2-Phenylchromen-4-One 3,5-dihydroxy-2-phenylchromen-4-one CHEMBL239276 5393151 UNPD60655 NPC128216 C15H10O4 254.06 -1.4203 2.67 4.474 2 2 66.76 3 3 19 0 InChI=1S/C15H10O4/c16-10-7-4-8-11-12(10)13(17)14(18)15(19-11)9-5-2-1-3-6-9/h1-8,16,18H QHYWQIVTVQAKQF-UHFFFAOYSA-N Oc1cccc2c1c(=O)c(c(o2)c1ccccc1)O NPC196439 3',5-Dihydroxy-4',6,7,8-Tetramethoxyflavone 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7,8-trimethoxychromen-4-one CHEMBL495821 3080750 UNPD143077 NPC196439 C19H18O8 374.1 -1.6314 2.67 0.754 1 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-12-6-5-9(7-10(12)20)13-8-11(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-13/h5-8,20,22H,1-4H3 DQMSOZCDDAULPH-UHFFFAOYSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC NPC98543 3,5-Dihydroxybenzoic Acid 3,5-dihydroxybenzoic acid CHEMBL95308 7424 UNPD180042 NPC98543 C7H6O4 154.03 -1.1604 1.79 0.107 2 3 77.76 4 1 11 0 InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) UYEMGAFJOZZIFP-UHFFFAOYSA-N Oc1cc(O)cc(c1)C(=O)O NPC303521 3,5-Dimethoxybiphenyl 1,3-dimethoxy-5-phenylbenzene CHEMBL496247 11469945 UNPD64420 NPC303521 C14H14O2 214.1 -0.1036 2.78 5.138 0 0 18.46 5 2 16 1 InChI=1S/C14H14O2/c1-15-13-8-12(9-14(10-13)16-2)11-6-4-3-5-7-11/h3-10H,1-2H3 CQWCDYBZNSNECQ-UHFFFAOYSA-N COc1cc(OC)cc(c1)c1ccccc1 NPC244816 3,5-Dimethoxybiphenyl-2'-Ol 2-(3,5-dimethoxyphenyl)phenol CHEMBL1079776 11172259 UNPD186617 NPC244816 C14H14O3 230.09 -0.5639 2.67 3.12 0 1 38.69 6 2 17 0 InChI=1S/C14H14O3/c1-16-11-7-10(8-12(9-11)17-2)13-5-3-4-6-14(13)15/h3-9,15H,1-2H3 ZAXBKWQBFNMTQC-UHFFFAOYSA-N COc1cc(OC)cc(c1)c1ccccc1O NPC35543 3,5-O-Dimethylpinosylvin 1,3-dimethoxy-5-[(E)-2-phenylethenyl]benzene CHEMBL188181 5316874 ZINC000001676026 6292 NPC35543 C16H16O2 240.12 0.3642 3 6.492 0 0 18.46 6 2 18 1 InChI=1S/C16H16O2/c1-17-15-10-14(11-16(12-15)18-2)9-8-13-6-4-3-5-7-13/h3-12H,1-2H3/b9-8+ BIYGTLDPTJMNET-CMDGGOBGSA-N COc1cc(/C=C/c2ccccc2)cc(c1)OC NPC195785 3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno[4,5-B]Furan-2,7-Dione 3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione CHEMBL1322934 291264 NPC195785 C15H18O3 246.13 1.2966 2.78 1.131 3 0 43.37 3 3 18 0 InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3 BJPSSVHNEGMBDQ-UHFFFAOYSA-N CC1C(=O)OC2C1CCC(=C1C2C(=CC1=O)C)C NPC328682 3,6-Bis(3,4,5-Trimethoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan 3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan CHEMBL1412125 99091 NPC328682 C24H30O8 446.19 -1.3088 3.22 1.834 2 0 73.84 14 4 32 0 InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3 HRLFUIXSXUASEX-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)C1OCC2C1COC2c1cc(OC)c(c(c1)OC)OC NPC266960 3,6-Dimethoxy Kaempferol 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-dimethoxychromen-4-one CHEMBL351607 5352032 ZINC000003870887 NPC266960 C17H14O7 330.07 -2.3282 2.56 1.363 2 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3 DDNPCXHBFYJXBJ-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)OC NPC190587 3,6-Di-O-Galloyl-1,5-Anhydro-D-Glucitol [(2R,3R,4R,5S)-3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL1933685 53233246 UNPD116572 NPC190587 C20H20O13 468.09 -4.1971 2.23 -1.234 7 8 223.67 15 3 33 1 InChI=1S/C20H20O13/c21-9-1-7(2-10(22)15(9)26)19(29)32-6-14-17(28)18(13(25)5-31-14)33-20(30)8-3-11(23)16(27)12(24)4-8/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17+,18+/m0/s1 DMAVXTZPBCNESC-MJSCVDMRSA-N O[C@H]1CO[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)COC(=O)c1cc(O)c(c(c1)O)O NPC131623 3,7,11,15-Tetramethylhexadec-1-En-3-Ol 3,7,11,15-tetramethylhexadec-1-en-3-ol CHEMBL453797 10453 32453 NPC131623 C20H40O 296.31 1.9111 3.55 8.893 1 1 20.23 19 0 21 2 InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3 KEVYVLWNCKMXJX-UHFFFAOYSA-N C=CC(CCCC(CCCC(CCCC(C)C)C)C)(O)C NPC153758 3,7,4'-Tri-O-Acetyl Kaempferol [4-(3,7-diacetyloxy-5-hydroxy-4-oxochromen-2-yl)phenyl] acetate CHEMBL516683 44584293 ZINC000014757232 NPC153758 C21H16O9 412.08 -1.5476 2.78 3.157 5 1 125.43 11 3 30 0 InChI=1S/C21H16O9/c1-10(22)27-14-6-4-13(5-7-14)20-21(29-12(3)24)19(26)18-16(25)8-15(28-11(2)23)9-17(18)30-20/h4-9,25H,1-3H3 DJKUFDVJACBQPB-UHFFFAOYSA-N CC(=O)Oc1ccc(cc1)c1oc2cc(OC(=O)C)cc(c2c(=O)c1OC(=O)C)O NPC299379 3,7-Dihydroxyflavone 3,7-dihydroxy-2-phenylchromen-4-one CHEMBL210276 5393152 UNPD176690 NPC299379 C15H10O4 254.06 -1.4203 2.67 4.474 2 2 66.76 3 3 19 0 InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H UWQJWDYDYIJWKY-UHFFFAOYSA-N Oc1ccc2c(c1)oc(c(c2=O)O)c1ccccc1 NPC188871 3,7-O-Dimethylquercetin 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one CHEMBL164861 5280417 UNPD59868 NPC188871 C17H14O7 330.07 -2.3282 2.56 1.792 2 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 LUJAXSNNYBCFEE-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)O NPC208197 3',8-Dihydroxy-4',5',6,7-Tetramethoxyflavone 8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one CHEMBL2409235 72204300 UNPD213111 NPC208197 C19H18O8 374.1 -1.6314 2.67 0.754 1 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-14-6-9(5-12(21)18(14)25-3)13-8-11(20)10-7-15(24-2)19(26-4)16(22)17(10)27-13/h5-8,21-22H,1-4H3 ATPIHJKFWBNCAS-UHFFFAOYSA-N COc1cc(cc(c1OC)O)c1cc(=O)c2c(o1)c(O)c(c(c2)OC)OC NPC295691 3,9,10-Trimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinolin-2-Ol 3,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-ol CHEMBL3780481 10220 29310 NPC295691 C20H23NO4 341.16 -0.3117 3.11 2.029 1 1 51.16 7 4 25 0 InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3 KDFKJOFJHSVROC-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1O)Cc1c(C3)c(OC)c(cc1)OC NPC118114 3,9-Dihydroxy-4-Prenyl-[6Ar;11Ar]Pterocarpan (6aR,11aR)-4-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL1087027 46880035 ZINC000015115184 NPC118114 C20H20O4 324.14 0.3037 3.22 3.265 0 2 58.92 6 4 24 0 InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-15-19(14)23-10-16-13-6-4-12(21)9-18(13)24-20(15)16/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 QKYUTKLCEVEMIE-JXFKEZNVSA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc(c2)O)C NPC110416 3,9-Dimethoxy-5,8,13,13A-Tetrahydro-6H-Isoquino[3,2-A]Isoquinoline-2,10-Diol 3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol CHEMBL595489 5290 NPC110416 C19H21NO4 327.15 -0.7202 3 1.51 1 2 62.16 6 4 24 0 InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3 JKPISQIIWUONPB-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1O)Cc1c(C3)c(OC)c(cc1)O NPC245244 3-[(2R)-Piperidin-2-Yl]Pyridine 3-[(2R)-piperidin-2-yl]pyridine CHEMBL1496898 641266 UNPD795 NPC245244 C10H14N2 162.12 -1.3232 2.34 1.604 2 1 24.92 1 2 12 0 InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m1/s1 MTXSIJUGVMTTMU-SNVBAGLBSA-N C1CC[C@@H](NC1)c1cccnc1 NPC174086 3-[(2S)-5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3,4-Dihydro-2H-Chromen-8-Yl]-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One 3-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL1433872 13941113 UNPD137527 NPC174086 C30H22O9 526.13 -3.7844 3.77 3.035 1 6 156.91 9 6 39 1 InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-22(36)26(30(19)38-23)27-28(37)25-21(35)11-18(33)12-24(25)39-29(27)15-3-7-17(32)8-4-15/h1-8,11-13,23,31-36H,9-10H2/t23-/m0/s1 KBUYUAWZPKKJRC-QHCPKHFHSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC255615 3-[(2S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Oxolan-2-Yl]Oxy-2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxychromen-4-One 3-[(2S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL1590676 44144273 NPC255615 C20H18O11 434.08 -4.3814 2.45 -0.111 6 7 186.37 11 4 31 1 InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15?,17?,20+/m1/s1 BDCDNTVZSILEOY-MRTZERJCSA-N OC[C@H]1O[C@H](C(C1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O NPC268829 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,14-Dihydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-2H-Furan-5-One 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL109863 92760 ZINC000004073972 NPC268829 C23H34O4 374.25 -0.0325 3.55 3.685 4 2 66.76 5 5 27 0 InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23-/m0/s1 XZTUSOXSLKTKJQ-CIXPXFMPSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C NPC280606 3-[(E)-2-(4-Hydroxyphenyl)Ethenyl]-5-Methoxyphenol 3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol CHEMBL498917 5473050 ZINC000006483567 42790 NPC280606 C15H14O3 242.09 -0.5046 2.78 3.955 0 2 49.69 6 2 18 0 InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ KUWZXOMQXYWKBS-NSCUHMNNSA-N COc1cc(/C=C/c2ccc(cc2)O)cc(c1)O NPC261484 3-[2-(1,3-Benzodioxol-5-Yl)-1-Benzofuran-5-Yl]Propyl (2S)-2-Methylbutanoate 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate CHEMBL1834811 56673143 UNPD204085 NPC261484 C23H24O5 380.16 -0.7038 3.44 5.585 2 0 57.9 10 4 28 1 InChI=1S/C23H24O5/c1-3-15(2)23(24)25-10-4-5-16-6-8-19-18(11-16)13-21(28-19)17-7-9-20-22(12-17)27-14-26-20/h6-9,11-13,15H,3-5,10,14H2,1-2H3/t15-/m0/s1 MBOVWBBJDJPNSN-HNNXBMFYSA-N CC[C@@H](C(=O)OCCCc1ccc2c(c1)cc(o2)c1ccc2c(c1)OCO2)C NPC139876 3-[2-(1,3-Benzodioxol-5-Yl)-7-Methoxy-1-Benzofuran-5-Yl]Propyl (2S)-2-Methylbutanoate 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (2S)-2-methylbutanoate CHEMBL1834810 56598865 UNPD204086 NPC139876 C24H26O6 410.17 -0.7556 3.44 4.93 2 0 67.13 12 4 30 0 InChI=1S/C24H26O6/c1-4-15(2)24(25)27-9-5-6-16-10-18-13-20(30-23(18)22(11-16)26-3)17-7-8-19-21(12-17)29-14-28-19/h7-8,10-13,15H,4-6,9,14H2,1-3H3/t15-/m0/s1 MGCSMWCSVJYFBV-HNNXBMFYSA-N CC[C@@H](C(=O)OCCCc1cc(OC)c2c(c1)cc(o2)c1ccc2c(c1)OCO2)C NPC63574 3-[2-(1,3-Benzodioxol-5-Yl)Ethyl]-5-Methoxyphenol 3-[2-(1,3-benzodioxol-5-yl)ethyl]-5-methoxyphenol CHEMBL1796012 637412 ZINC000013340249 5131 NPC63574 C16H16O4 272.1 -0.69 2.78 3.53 0 1 47.92 6 3 20 0 InChI=1S/C16H16O4/c1-18-14-7-12(6-13(17)9-14)3-2-11-4-5-15-16(8-11)20-10-19-15/h4-9,17H,2-3,10H2,1H3 WXLWYVQONUUBMT-UHFFFAOYSA-N COc1cc(CCc2ccc3c(c2)OCO3)cc(c1)O NPC204717 3-[2-(Methylamino)Ethyl]-1H-Indol-5-Ol 3-[2-(methylamino)ethyl]-1H-indol-5-ol CHEMBL277362 150885 UNPD11265 NPC204717 C11H14N2O 190.11 -0.9316 2.34 0.937 2 3 48.05 5 2 14 0 InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3 ASUSBMNYRHGZIG-UHFFFAOYSA-N CNCCc1c[nH]c2c1cc(O)cc2 NPC476054 3-[3,4-Dimethoxy-5-(3-Methylbut-2-Enyl)Phenyl]-5,7-Dimethoxychromen-4-One 3-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dimethoxychromen-4-one CHEMBL523623 11495231 NPC476054 C24H26O6 410.17 1.0035 3.44 4.095 1 0 63.22 13 3 30 0 InChI=1S/C24H26O6/c1-14(2)7-8-15-9-16(10-21(28-5)24(15)29-6)18-13-30-20-12-17(26-3)11-19(27-4)22(20)23(18)25/h7,9-13H,8H2,1-6H3 PCWHSSLCNUSQJY-UHFFFAOYSA-N COc1cc(OC)c2c(c1)occ(c2=O)c1cc(CC=C(C)C)c(c(c1)OC)OC NPC472902 3-[3,8-Dihydroxy-2-Methyl-2-(4-Methylpent-3-Enyl)-3,4-Dihydrochromen-5-Yl]-1-(2,4-Dihydroxyphenyl)Propan-1-One 3-[3,8-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-1-(2,4-dihydroxyphenyl)propan-1-one CHEMBL3593935 16681149 NPC472902 C25H30O6 426.2 0.0721 3.55 3.615 2 4 107.22 14 3 31 0 InChI=1S/C25H30O6/c1-15(2)5-4-12-25(3)23(30)14-19-16(7-11-21(28)24(19)31-25)6-10-20(27)18-9-8-17(26)13-22(18)29/h5,7-9,11,13,23,26,28-30H,4,6,10,12,14H2,1-3H3 LKRGIWICIRPKIL-UHFFFAOYSA-N CC(=CCCC1(C)Oc2c(O)ccc(c2CC1O)CCC(=O)c1ccc(cc1O)O)C NPC11432 3-[4,5-Dihydroxy-3-(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxy-6-[[(4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxy-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[[(4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL1454324 24978604 3846 NPC11432 C33H40O19 740.22 -6.9256 3 -1.488 15 11 304.21 21 6 52 2 InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11?,17?,19-,20?,21?,23+,24?,25?,26?,27?,30?,31?,32?,33?/m0/s1 WRXVPTMENPZUIZ-BRKOFTMQSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1OC(COC2O[C@@H](C)[C@@H]([C@H](C2O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O NPC474999 3-[4,5-Dimethoxy-2-(2-Methylbut-3-En-2-Yl)Phenyl]-5,7-Dimethoxychromen-4-One 3-[4,5-dimethoxy-2-(2-methylbut-3-en-2-yl)phenyl]-5,7-dimethoxychromen-4-one CHEMBL491514 11661504 NPC474999 C24H26O6 410.17 0.7478 3.44 4.636 1 0 63.22 13 3 30 0 InChI=1S/C24H26O6/c1-8-24(2,3)17-12-19(28-6)18(27-5)11-15(17)16-13-30-21-10-14(26-4)9-20(29-7)22(21)23(16)25/h8-13H,1H2,2-7H3 AAXMSKLPUMPSGN-UHFFFAOYSA-N COc1cc(OC)c2c(c1)occ(c2=O)c1cc(OC)c(cc1C(C=C)(C)C)OC NPC288840 3-[5,7-Dihydroxy-2-(4-Hydroxyphenyl)-4-Oxochromen-8-Yl]-5,7-Dihydroxy-2-(4-Hydroxyphenyl)Chromen-4-One 3-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL515252 10414856 ZINC000017545581 2347 NPC288840 C30H18O10 538.09 -3.8579 3.66 2.632 2 6 173.98 9 6 40 1 InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H IQAMTZLKUHMPPE-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC469953 3-[7-Hydroxy-5-Methoxy-2,2-Dimethyl-6-(2-Methyl-But-2-Enoyl)-2H-Chromen-8-Yl]-3-Phenyl-Acrylic Acid (E)-3-[7-hydroxy-5-methoxy-2,2-dimethyl-6-[(E)-2-methylbut-2-enoyl]chromen-8-yl]-3-phenylprop-2-enoic acid CHEMBL133575 44354054 NPC469953 C26H26O6 434.17 1.4113 3.66 5.823 3 2 93.06 13 3 32 1 InChI=1S/C26H26O6/c1-6-15(2)22(29)21-23(30)20(18(14-19(27)28)16-10-8-7-9-11-16)25-17(24(21)31-5)12-13-26(3,4)32-25/h6-14,30H,1-5H3,(H,27,28)/b15-6+,18-14+ ITDQXOISWWDOGP-MSBMPMNRSA-N C/C=C(/C(=O)c1c(O)c(/C(=C/C(=O)O)/c2ccccc2)c2c(c1OC)C=CC(O2)(C)C)\C NPC275903 3'-[Gamma-Hydroxymethyl-(E)-Gamma-Methylallyl]-2,4,2',4'-Tetrahydroxychalcone 11'-O-Coumarate [(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL514745 10228895 ZINC000038404853 NPC275903 C29H26O8 502.16 -0.6872 3.77 3.885 3 5 144.52 16 3 37 0 InChI=1S/C29H26O8/c1-18(17-37-28(35)15-5-19-3-8-21(30)9-4-19)2-11-23-26(33)14-12-24(29(23)36)25(32)13-7-20-6-10-22(31)16-27(20)34/h2-10,12-16,30-31,33-34,36H,11,17H2,1H3/b13-7+,15-5+,18-2+ XXQUTHYOIGFGPG-MPKNGZDBSA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)/COC(=O)/C=C/c1ccc(cc1)O NPC130520 30-Norhederagenin (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL1081326 21596158 UNPD140037 32845 NPC130520 C29H44O4 456.32 0.6368 4.21 6.826 4 3 77.76 9 5 33 1 InChI=1S/C29H44O4/c1-18-8-13-29(24(32)33)15-14-27(4)19(20(29)16-18)6-7-22-25(2)11-10-23(31)26(3,17-30)21(25)9-12-28(22,27)5/h6,20-23,30-31H,1,7-17H2,2-5H3,(H,32,33)/t20-,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1 FKUBIEWSGBVADJ-VZBPFLCRSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(=C)CC1)C(=O)O)C)C NPC97534 30-Norlupan-3Beta-Ol-20-One 1-[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]ethanone CHEMBL3109322 490365 ZINC000032062349 NPC97534 C29H48O2 428.37 1.7131 4.43 9.816 2 1 37.3 9 5 31 1 InChI=1S/C29H48O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-24,31H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29+/m0/s1 RCXANGLYPFOYKX-XJJQXQETSA-N CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC311164 31-Demethylbuxaminol CHEMBL1651045 53320877 UNPD197071 NPC311164 C27H46N2O 414.36 1.2955 4.1 5.204 3 1 26.71 12 4 30 1 InChI=1S/C27H46N2O/c1-17-21-10-11-22-20(15-19(21)9-12-23(17)29(7)8)13-14-26(3)25(18(2)28(5)6)24(30)16-27(22,26)4/h13,15,17-18,21-25,30H,9-12,14,16H2,1-8H3/t17-,18+,21+,22-,23+,24-,25+,26-,27+/m1/s1 KDKFZGZVPVIBCE-XZSYSDQVSA-N CN([C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H]([C@@H]2C)N(C)C)C)C)C NPC471744 3-Acetyl Catechin [(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl] acetate CHEMBL3109442 76313957 NPC471744 C17H14O8 346.07 -2.5478 2.45 0.339 3 4 133.52 8 3 25 0 InChI=1S/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m0/s1 NPWRSXJQDKRXOR-DLBZAZTESA-N CC(=O)O[C@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O NPC4309 3-Acetylbetulinic Acid (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL312687 10300534 UNPD51220 NPC4309 C32H50O4 498.37 2.7286 4.54 10.147 4 1 63.6 12 5 36 1 InChI=1S/C32H50O4/c1-19(2)21-11-16-32(27(34)35)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(36-20(3)33)28(4,5)23(29)12-15-31(24,30)8/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21-,22+,23-,24+,25-,26+,29-,30+,31+,32-/m0/s1 ACWNTJJUZAIOLW-BWXYOZBYSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C NPC470589 3Alpha,24-Dihydroxyolean-12-En-27-Oic Acid (4aR,6aR,6aR,6bR,9S,10R,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid CHEMBL207657 44411959 NPC470589 C30H48O4 472.36 1.0391 4.32 9.166 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)13-14-26(3)15-16-30(24(33)34)19(20(26)17-25)7-8-22-27(4)11-10-23(32)28(5,18-31)21(27)9-12-29(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21?,22+,23+,26+,27-,28+,29+,30+/m0/s1 HQGWITLOHQUPBL-NFHCHMPHSA-N OC[C@@]1(C)[C@H](O)CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C(=O)O)C)C NPC34190 3Alpha,6Beta-Dihydroxy-7,17-Dioxo-Ent-Abieta-15(16)-Ene 2-[(2R,4aR,4bS,7R,8aS,9S,10aR)-7,9-dihydroxy-4b,8,8-trimethyl-10-oxo-2,3,4,4a,5,6,7,8a,9,10a-decahydro-1H-phenanthren-2-yl]prop-2-enal CHEMBL1641878 53319172 UNPD131189 NPC34190 C20H30O4 334.21 -0.154 3.22 2.606 4 2 74.6 7 3 24 0 InChI=1S/C20H30O4/c1-11(10-21)12-5-6-14-13(9-12)16(23)17(24)18-19(2,3)15(22)7-8-20(14,18)4/h10,12-15,17-18,22,24H,1,5-9H2,2-4H3/t12-,13-,14-,15-,17-,18-,20+/m1/s1 PYTXCJKULGAJQT-WEMZJFJNSA-N O=CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)O NPC287118 3Alpha-Acetoxy-27-Hydroxylup-20(29)-En-24-Oic Acid (1R,3aR,5aS,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-acetyloxy-5a-(hydroxymethyl)-3a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid CHEMBL499293 21575462 UNPD12921 NPC287118 C32H50O5 514.37 1.6379 4.43 9.015 5 2 83.83 13 5 37 1 InChI=1S/C32H50O5/c1-19(2)21-10-13-28(4)16-17-32(18-33)22(26(21)28)8-9-23-29(5)14-12-25(37-20(3)34)31(7,27(35)36)24(29)11-15-30(23,32)6/h21-26,33H,1,8-18H2,2-7H3,(H,35,36)/t21-,22+,23+,24+,25+,26+,28+,29+,30+,31+,32-/m0/s1 SFMBHTKBXIQXHJ-LBIUZANVSA-N OC[C@@]12CC[C@@]3([C@@H]([C@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C(=O)O)OC(=O)C)[C@@H](CC3)C(=C)C)C NPC168231 3Alpha-Acetoxy-28,30-Dihydroxylup-20(29)-Ene [(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate CHEMBL3109393 76310267 UNPD223963 NPC168231 C32H52O4 500.39 1.429 4.54 8.573 4 2 66.76 13 5 36 1 InChI=1S/C32H52O4/c1-20(18-33)22-10-15-32(19-34)17-16-30(6)23(27(22)32)8-9-25-29(5)13-12-26(36-21(2)35)28(3,4)24(29)11-14-31(25,30)7/h22-27,33-34H,1,8-19H2,2-7H3/t22-,23+,24-,25+,26+,27+,29-,30+,31+,32+/m0/s1 BTAALXMBRLUESG-QATLPOCJSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)OC(=O)C)CO NPC471896 3-Alpha-Acetoxy-7,24-Diene-Tirucallic Acid (2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid CHEMBL3289100 90644335 NPC471896 C32H50O4 498.37 3.731 4.54 9.606 4 1 63.6 16 4 36 1 InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,12,22-24,26-27H,9,11,13-19H2,1-8H3,(H,34,35)/t22-,23-,24-,26-,27+,30+,31-,32+/m0/s1 OCCMMQNWHUARRP-PFTIPHQLSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)OC(=O)C)C)C(=O)O)C NPC148414 3-Alpha-Acetoxy-8,24-Diene-Tirucallic Acid (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid CHEMBL3289097 90644333 UNPD120194 NPC148414 C32H50O4 498.37 3.7287 4.54 8.861 4 1 63.6 16 4 36 1 InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)/t22-,23-,26-,27+,30+,31-,32+/m0/s1 FIWGZIBLJWZUEA-JKGVXMGFSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)OC(=O)C)C)C(=O)O)C NPC285184 3Alpha-Acetoxyolean-12-En-27-Oic Acid (4aR,6aR,6aR,6bR,8aR,10R,12aR,14bR)-10-acetyloxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid CHEMBL557503 21633161 UNPD173667 NPC285184 C32H50O4 498.37 2.5089 4.54 10.609 4 1 63.6 12 5 36 1 InChI=1S/C32H50O4/c1-20(33)36-25-12-13-30(7)23(28(25,4)5)11-14-31(8)24(30)10-9-21-22-19-27(2,3)15-16-29(22,6)17-18-32(21,31)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25+,29+,30-,31+,32+/m0/s1 IQYUEJTVDLHZDJ-DOYYAIILSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C NPC77099 3Alpha-Acetoxyurs-12-En-27-Oic Acid (1S,2R,4aR,6aR,6aR,6bR,8aR,10R,12aR,14bR)-10-acetyloxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid CHEMBL549628 45270728 UNPD150496 NPC77099 C32H50O4 498.37 1.8629 4.54 10.511 4 1 63.6 12 5 36 1 InChI=1S/C32H50O4/c1-19-11-14-29(6)17-18-32(27(34)35)22(26(29)20(19)2)9-10-24-30(7)15-13-25(36-21(3)33)28(4,5)23(30)12-16-31(24,32)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25-,26+,29-,30+,31-,32-/m1/s1 ZRCFPJAOYIOKMF-JXTAAYRQSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C(=O)O)C)C NPC474313 3-Alpha-Dihydro-4(15)-Dehydrogrosshemin Alpha,Beta-Dihydroxyisoburyrate [(3aR,4S,6aR,8R,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate CHEMBL465053 44567547 NPC474313 C19H24O7 364.15 -0.0691 2.78 -1.191 7 3 113.29 8 3 26 0 InChI=1S/C19H24O7/c1-8-5-13(25-18(23)19(4,24)7-20)15-10(3)17(22)26-16(15)14-9(2)12(21)6-11(8)14/h11-16,20-21,24H,1-3,5-7H2,4H3/t11-,12+,13-,14-,15+,16+,19?/m0/s1 NPBDPFOGSVKPOK-MKQGLTGQSA-N OCC(C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@@H](C2)O)(O)C NPC152946 3Alpha-Hydroxy-12-Methoxy-13-Methyl-Ent-Podocarp-6,8,11,13-Tetraene (2R,4aR,10aS)-6-methoxy-1,1,4a,7-tetramethyl-2,3,4,10a-tetrahydrophenanthren-2-ol CHEMBL3103099 76317304 UNPD217573 NPC152946 C19H26O2 286.19 1.5066 3.33 4.992 1 1 29.46 7 3 21 0 InChI=1S/C19H26O2/c1-12-10-13-6-7-16-18(2,3)17(20)8-9-19(16,4)14(13)11-15(12)21-5/h6-7,10-11,16-17,20H,8-9H2,1-5H3/t16-,17-,19+/m1/s1 VOAVINJXKSDKJS-LMMKCTJWSA-N COc1cc2c(cc1C)C=C[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O NPC76119 3Alpha-Hydroxy-13-Hydroxymethyl-12-Methoxy-Ent-Podocarp-6,8,11,13-Tetraene (2R,4aR,10aS)-7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol CHEMBL3103100 76313789 UNPD219656 NPC76119 C19H26O3 302.19 0.4159 3.22 3.86 2 2 49.69 8 3 22 0 InChI=1S/C19H26O3/c1-18(2)16-6-5-12-9-13(11-20)15(22-4)10-14(12)19(16,3)8-7-17(18)21/h5-6,9-10,16-17,20-21H,7-8,11H2,1-4H3/t16-,17-,19+/m1/s1 OQWQQASPTCXQLO-LMMKCTJWSA-N COc1cc2c(cc1CO)C=C[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O NPC142361 3-Alpha-Hydroxy-7,24-Diene-Tirucallic Acid (2S)-2-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid CHEMBL3289099 158143 UNPD143437 NPC142361 C30H48O3 456.36 3.3519 4.43 8.866 3 2 57.53 14 4 33 1 InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,20-22,24-25,31H,8,10,12-18H2,1-7H3,(H,32,33)/t20-,21-,22-,24-,25+,28+,29-,30+/m0/s1 CGPBVNAIDFBRJG-HVGLGGOPSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C(=O)O)C NPC233836 3-Alpha-Hydroxy-8,24-Diene-Tirucallic Acid (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid CHEMBL3289096 441677 UNPD40668 NPC233836 C30H48O3 456.36 3.3496 4.43 8.121 3 2 57.53 14 4 33 1 InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,25+,28+,29-,30+/m0/s1 NBSBUIQBEPROBM-IMJUUJEHSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C(=O)O)C NPC68160 3Alpha-Hydroxyurs-12-En-28-Oic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL491715 7163177 ZINC000012890906 26679 NPC68160 C30H48O3 456.36 1.4838 4.43 8.954 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23-,24+,27+,28-,29-,30+/m1/s1 WCGUUGGRBIKTOS-XHINXETDSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O)C(=O)O NPC256838 3-Aminophenol 3-aminophenol CHEMBL269755 11568 ZINC000000157527 1059 NPC256838 C6H7NO 109.05 -1.2102 1.9 0.803 1 2 46.25 2 1 8 0 InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2 CWLKGDAVCFYWJK-UHFFFAOYSA-N Nc1cccc(c1)O NPC66705 3-Benzoyl-7-Methoxychromen-2-One 3-benzoyl-7-methoxychromen-2-one CHEMBL1533108 342533 32995 NPC66705 C17H12O4 280.07 -0.1345 2.89 4.592 2 0 52.6 4 3 21 0 InChI=1S/C17H12O4/c1-20-13-8-7-12-9-14(17(19)21-15(12)10-13)16(18)11-5-3-2-4-6-11/h2-10H,1H3 HYORIVUCOQKMOC-UHFFFAOYSA-N COc1ccc2c(c1)oc(=O)c(c2)C(=O)c1ccccc1 NPC326801 3-Benzylchroman 3-benzyl-3,4-dihydro-2H-chromene CHEMBL552968 15331838 NPC326801 C16H16O 224.12 0.1938 3.11 6.531 0 0 9.23 2 3 17 1 InChI=1S/C16H16O/c1-2-6-13(7-3-1)10-14-11-15-8-4-5-9-16(15)17-12-14/h1-9,14H,10-12H2 FAZPXZSNQNWJAW-UHFFFAOYSA-N c1ccc(cc1)CC1COc2c(C1)cccc2 NPC473938 3-Benzyloximo-Olean-12-En-29-Oic Acid (2R,4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-phenylmethoxyimino-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid CHEMBL455762 44566378 NPC473938 C37H53NO3 559.4 2.7152 5.09 12.191 2 1 58.89 12 6 41 1 InChI=1S/C37H53NO3/c1-32(2)28-15-18-37(7)29(35(28,5)17-16-30(32)38-41-24-25-11-9-8-10-12-25)14-13-26-27-23-34(4,31(39)40)20-19-33(27,3)21-22-36(26,37)6/h8-13,27-29H,14-24H2,1-7H3,(H,39,40)/b38-30-/t27-,28-,29+,33+,34+,35-,36+,37+/m0/s1 XXJSDGVUWBDUDZ-KVEBJDLGSA-N OC(=O)[C@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC/C(=N/OCc2ccccc2)/C1(C)C)C NPC290481 3Beta,13Beta-Dihydroxyurs-11-En-28-Oic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14aS,14bR)-10,14a-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL498254 44583862 UNPD174614 NPC290481 C30H48O4 472.36 0.8718 4.32 7.064 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-18-8-14-29(24(32)33)17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,34)23(29)19(18)2/h10,15,18-23,31,34H,8-9,11-14,16-17H2,1-7H3,(H,32,33)/t18-,19+,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1 APGMOSJLBDURNK-RUOWOPRNSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@@]1(O)C=C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O NPC94666 3Beta,19-Dihydroxy-1(10),15-Rosadien-2-One (1S,2R,4bR,7R,8aR,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-2,5,6,8,8a,9,10,10a-octahydrophenanthren-3-one CHEMBL3234209 90670332 UNPD3767 NPC94666 C20H30O3 318.22 0.8799 3.33 4.849 3 2 57.53 7 3 23 0 InChI=1S/C20H30O3/c1-5-18(2)8-9-19(3)13(11-18)6-7-14-15(19)10-16(22)17(23)20(14,4)12-21/h5,10,13-14,17,21,23H,1,6-9,11-12H2,2-4H3/t13-,14-,17+,18-,19-,20-/m1/s1 MTAGALXGQXZRRV-JSTLVUAASA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1C2=CC(=O)[C@@H]([C@]1(C)CO)O)C NPC120968 3Beta,22Beta-Dihydroxyolean-12-En-29-Oic Acid (2S,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid CHEMBL513961 21603566 UNPD89500 NPC120968 C30H48O4 472.36 1.5567 4.32 6.967 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,26-,27+,28-,29+,30+/m0/s1 JTBGJQZJEYVBJZ-FVRJYRSZSA-N O[C@@H]1C[C@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C(=O)O NPC198664 3Beta,27-Dihydroxy-12-Oleanen-28-Oic Acid (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL498636 12001894 UNPD105589 NPC198664 C30H48O4 472.36 1.0391 4.32 6.865 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)13-14-29(24(33)34)15-16-30(18-31)19(20(29)17-25)7-8-22-27(5)11-10-23(32)26(3,4)21(27)9-12-28(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,27-,28+,29-,30-/m0/s1 ADBMMSFXIFGNAX-MDAIVZGXSA-N OC[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O NPC14112 3Beta,6Alpha-Dihydroxylup-20(29)-Ene (1R,3aR,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-diol CHEMBL525545 10789350 UNPD143525 NPC14112 C30H50O2 442.38 2.465 4.54 10.027 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(24(19)27)9-10-22-28(6)14-12-23(32)26(3,4)25(28)21(31)17-30(22,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24+,25-,27+,28+,29+,30+/m0/s1 DSXMIKAVZFWLFV-PAPKCNLDSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)C[C@@H]([C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)O)C NPC130278 3Beta,6Beta,23-Trihydroxyolean-12-En-28-Oic Acid (4aS,6aR,6aS,6bR,8R,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL1910839 57397367 ZINC000038944049 NPC130278 C30H48O5 488.35 0.2728 4.21 6.475 5 4 97.99 12 5 35 1 InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-21-26(3)10-9-22(33)27(4,17-31)23(26)20(32)16-29(21,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26+,27+,28+,29+,30-/m0/s1 XRRLUGUSXUFEDF-NJMQRACMSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C NPC476318 3Beta,6Beta,24-Trihydroxyolean-12-En-27-Oic Acid (4aR,6aR,6aR,6bR,8R,8aR,9R,10S,12aR,14bR)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,4a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid CHEMBL564042 45269903 NPC476318 C30H48O5 488.35 0.2728 4.21 7.503 5 4 97.99 12 5 35 1 InChI=1S/C30H48O5/c1-25(2)11-12-26(3)13-14-30(24(34)35)18(19(26)15-25)7-8-21-27(4)10-9-22(33)28(5,17-31)23(27)20(32)16-29(21,30)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26+,27+,28+,29+,30+/m0/s1 IZTRDZUFWXLZDF-LGIAODJHSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C)C(=O)O)C)C NPC473240 3Beta,6Beta-Dihydroxyolean-12-En-27-Oic Acid (4aR,6aR,6aR,6bR,8R,10S,12aR,14bR)-8,10-dihydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid CHEMBL377760 44411962 NPC473240 C30H48O4 472.36 1.3635 4.32 8.206 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)12-13-27(5)14-15-30(24(33)34)18(19(27)16-25)8-9-21-28(6)11-10-22(32)26(3,4)23(28)20(31)17-29(21,30)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,22-,23?,27+,28+,29+,30+/m0/s1 LUJTWDWEYNWTBP-ULYQHCOQSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3(C1C(C)(C)[C@@H](O)CC3)C)CC=C1[C@]2(CC[C@@]2([C@H]1CC(CC2)(C)C)C)C(=O)O NPC143182 3Beta,7Beta-Dihydroxyergost-5,24(28)-Diene (3S,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol CHEMBL485461 11373355 UNPD128062 NPC143182 C28H46O2 414.35 1.5884 4.32 8.286 2 2 40.46 12 4 30 1 InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h16-17,19,21-26,29-30H,3,7-15H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25+,26+,27+,28-/m1/s1 OIBDKISTMGYAJC-MBOCNQOASA-N O[C@H]1CC[C@]2(C(=C[C@@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)O)C1)C NPC161717 3Beta-[(O-Alpha-L-Rhamnopyranosyl-(1->6)-O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Ribopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranosyl)Oxy]Olean-12-En-28-Oic Acid (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL445466 11815756 UNPD2220 NPC161717 C64H104O29 1336.67 -6.3302 5.31 1.293 29 16 451.51 40 11 93 3 InChI=1S/C64H104O29/c1-25-36(67)41(72)45(76)52(85-25)83-23-31-39(70)42(73)46(77)55(89-31)91-49-30(21-65)87-54(47(78)43(49)74)88-32-24-84-53(44(75)40(32)71)92-50-37(68)26(2)86-56(48(50)79)93-51-38(69)29(66)22-82-57(51)90-35-13-14-61(7)33(60(35,5)6)12-15-63(9)34(61)11-10-27-28-20-59(3,4)16-18-64(28,58(80)81)19-17-62(27,63)8/h10,25-26,28-57,65-79H,11-24H2,1-9H3,(H,80,81)/t25-,26-,28-,29-,30+,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,61-,62+,63+,64-/m0/s1 JNWUUHBLKCUZME-DYXFEPKDSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@@H]2[C@@H](O)[C@H](C)O[C@H]([C@@H]2O)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC247190 3Beta-[(O-Beta-D-Glucopyranosyl-(1->3)-4,6-Dideoxy-2-O-Methyl-Beta-D-Gulopyranosyl)]-5Beta,14Beta-Dihydroxy-19-Oxocard-20(22)Enolide (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3R,4R,6R)-3-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde CHEMBL553660 44139361 UNPD80372 NPC247190 C36H54O14 710.35 -3.6686 3.88 0.724 14 6 210.9 17 7 50 2 InChI=1S/C36H54O14/c1-18-12-24(49-31-29(42)28(41)27(40)25(15-37)50-31)30(45-3)32(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-13-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h13,17-18,20-25,27-32,37,40-44H,4-12,14-16H2,1-3H3/t18-,20+,21-,22+,23-,24-,25-,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+/m1/s1 VTQWFYXLYNJGCR-OJSOPAHASA-N CO[C@H]1[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H](C[C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC164419 3Beta-[(O-Beta-D-Ribopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alphal-Arabinopyranosyl)Oxy]Olean-12-En-28-Oic Acid (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL506376 44584356 ZINC000255260613 NPC164419 C46H74O15 866.5 -1.5895 4.87 5.63 15 8 234.29 23 8 61 3 InChI=1S/C46H74O15/c1-22-30(49)35(60-37-33(52)31(50)25(47)20-56-37)34(53)38(58-22)61-36-32(51)26(48)21-57-39(36)59-29-12-13-43(6)27(42(29,4)5)11-14-45(8)28(43)10-9-23-24-19-41(2,3)15-17-46(24,40(54)55)18-16-44(23,45)7/h9,22,24-39,47-53H,10-21H2,1-8H3,(H,54,55)/t22-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1 QDYPTQWAAOGCJD-DHNGTCSPSA-N O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC230151 3-Beta-Acetoxy-2-Alpha-Hydroxyurs-12-En-28-Oic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10-acetyloxy-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL518143 21578960 UNPD15733 NPC230151 C32H50O5 514.37 1.6402 4.43 8.453 5 2 83.83 13 5 37 1 InChI=1S/C32H50O5/c1-18-11-14-32(27(35)36)16-15-30(7)21(25(32)19(18)2)9-10-24-29(6)17-22(34)26(37-20(3)33)28(4,5)23(29)12-13-31(24,30)8/h9,18-19,22-26,34H,10-17H2,1-8H3,(H,35,36)/t18-,19+,22-,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1 PCEBPJUHBOJBAJ-FXZBVTQXSA-N CC(=O)O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C NPC260149 3Beta-Acetoxy-6Beta-Hydroxyolean-12-En-27-Oic Acid (4aR,6aR,6aR,6bR,8R,8aR,10S,12aR,14bR)-10-acetyloxy-8-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid CHEMBL560057 45267298 UNPD65987 NPC260149 C32H50O5 514.37 1.7426 4.43 8.946 5 2 83.83 13 5 37 1 InChI=1S/C32H50O5/c1-19(33)37-24-11-12-30(7)23-10-9-20-21-17-27(2,3)13-14-29(21,6)15-16-32(20,26(35)36)31(23,8)18-22(34)25(30)28(24,4)5/h9,21-25,34H,10-18H2,1-8H3,(H,35,36)/t21-,22+,23+,24-,25-,29+,30+,31+,32+/m0/s1 LDDKVXSYAVQNFD-ZCFZIILGSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C NPC58942 3Beta-Acetoxy-6Beta-Hydroxyurs-12-En-27-Oic Acid (1S,2R,4aR,6aR,6aR,6bR,8R,8aR,10S,12aR,14bR)-10-acetyloxy-8-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid CHEMBL559981 42637416 UNPD60462 NPC58942 C32H50O5 514.37 1.0966 4.43 8.848 5 2 83.83 13 5 37 1 InChI=1S/C32H50O5/c1-18-11-13-29(6)15-16-32(27(35)36)21(25(29)19(18)2)9-10-23-30(7)14-12-24(37-20(3)33)28(4,5)26(30)22(34)17-31(23,32)8/h9,18-19,22-26,34H,10-17H2,1-8H3,(H,35,36)/t18-,19+,22-,23-,24+,25+,26+,29-,30-,31-,32-/m1/s1 SRJORNAVYODBHA-TUNXMCLASA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)[C@H](O)C[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C(=O)O)C)C NPC170303 3Beta-Acetoxycopalic Acid (E)-5-[(1S,4aR,6S,8aR)-6-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid CHEMBL3315351 13858192 ZINC000034171406 NPC170303 C22H34O4 362.25 2.283 3.44 5.629 4 1 63.6 12 2 26 1 InChI=1S/C22H34O4/c1-14(13-20(24)25)7-9-17-15(2)8-10-18-21(4,5)19(26-16(3)23)11-12-22(17,18)6/h13,17-19H,2,7-12H2,1,3-6H3,(H,24,25)/b14-13+/t17-,18-,19-,22+/m0/s1 OMNJRQNCWHCCBZ-BULWIKRESA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC(=C)[C@@H]2CC/C(=C/C(=O)O)/C)C NPC470590 3Beta-Acetoxyolean-12-En-27-Oic Acid (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid CHEMBL208639 44411975 NPC470590 C32H50O4 498.37 2.5089 4.54 10.609 4 1 63.6 12 5 36 1 InChI=1S/C32H50O4/c1-20(33)36-25-12-13-30(7)23(28(25,4)5)11-14-31(8)24(30)10-9-21-22-19-27(2,3)15-16-29(22,6)17-18-32(21,31)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23?,24+,25-,29+,30-,31+,32+/m0/s1 IQYUEJTVDLHZDJ-PVLVPSCMSA-N CC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C NPC60755 3Beta-Acetoxyurs-12-En-27-Oic Acid (1S,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid CHEMBL564078 44236363 UNPD35302 NPC60755 C32H50O4 498.37 1.8629 4.54 10.511 4 1 63.6 12 5 36 1 InChI=1S/C32H50O4/c1-19-11-14-29(6)17-18-32(27(34)35)22(26(29)20(19)2)9-10-24-30(7)15-13-25(36-21(3)33)28(4,5)23(30)12-16-31(24,32)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29-,30+,31-,32-/m1/s1 ZRCFPJAOYIOKMF-AFQKEGDFSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C(=O)O)C)C NPC46912 3-Beta-Acetylolean-12-En-28-Methyl Ester methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL2380326 10255859 UNPD80435 NPC46912 C33H52O4 512.39 2.7599 4.65 10.113 4 0 52.6 13 5 37 1 InChI=1S/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,30-,31+,32+,33-/m0/s1 VTZCFEUQVQTSSV-LVNUYWAMSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OC(=O)C)(C)C NPC12035 3Beta-Amino-22,26-Epiminocholest-5-Ene Named Sarachine (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine CHEMBL464561 10668589 UNPD138692 NPC12035 C27H46N2 398.37 0.1109 4.21 7.212 2 2 38.05 7 5 29 1 InChI=1S/C27H46N2/c1-17-5-10-25(29-16-17)18(2)22-8-9-23-21-7-6-19-15-20(28)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,29H,5,7-16,28H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1 DHMOPSVHROLSFF-OWJFKGPJSA-N C[C@H]1CC[C@@H](NC1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)N)C NPC105942 3Beta-E-Feruloylbetulinic Acid (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL451046 636595 UNPD155064 NPC105942 C40H56O6 632.41 2.5677 5.2 11.458 4 2 93.06 16 6 46 1 InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10+/t26-,27+,30-,31+,32-,34+,37-,38+,39+,40-/m0/s1 UXUVZTGGSMRNDQ-YMUSRRSASA-N COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)ccc1O NPC4286 3Beta-Hydroxy-13-Hydroxymethyl-12-Methoxy-Ent-Podocarp-6,8,11,13-Tetraene (2S,4aR,10aS)-7-(hydroxymethyl)-6-methoxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthren-2-ol CHEMBL3103101 76317305 UNPD221781 NPC4286 C19H26O3 302.19 0.4159 3.22 3.86 2 2 49.69 8 3 22 0 InChI=1S/C19H26O3/c1-18(2)16-6-5-12-9-13(11-20)15(22-4)10-14(12)19(16,3)8-7-17(18)21/h5-6,9-10,16-17,20-21H,7-8,11H2,1-4H3/t16-,17+,19+/m1/s1 OQWQQASPTCXQLO-AOIWGVFYSA-N COc1cc2c(cc1CO)C=C[C@H]1[C@@]2(C)CC[C@@H](C1(C)C)O NPC475346 3-Beta-Hydroxy-27-P-(E)-Coumaroyloxyurs-12-En-28-Oic Acid (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL503874 44583698 NPC475346 C39H54O5 602.4 0.5136 5.2 9.877 4 3 94.83 14 6 44 1 InChI=1S/C39H54O5/c1-24-15-20-38(34(43)44)21-22-39(23-28(41)12-9-26-7-10-27(40)11-8-26)29(33(38)25(24)2)13-14-31-36(5)18-17-32(42)35(3,4)30(36)16-19-37(31,39)6/h7-13,24-25,30-33,40,42H,14-23H2,1-6H3,(H,43,44)/b12-9+/t24-,25+,30+,31-,32+,33+,36+,37-,38+,39+/m1/s1 NOTLGMDYQMIWNO-ZBFFZJPBSA-N O=C(C[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](C)[C@@H](CC3)C)C(=O)O)/C=C/c1ccc(cc1)O NPC475627 3-Beta-Hydroxy-27-P-(Z)-Coumaroyloxyolean-12-En-28-Oic Acid (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(Z)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL509592 44583697 NPC475627 C39H54O5 602.4 1.1596 5.2 9.975 4 3 94.83 14 6 44 1 InChI=1S/C39H54O5/c1-34(2)19-20-38(33(43)44)21-22-39(23-27(41)12-9-25-7-10-26(40)11-8-25)28(29(38)24-34)13-14-31-36(5)17-16-32(42)35(3,4)30(36)15-18-37(31,39)6/h7-13,29-32,40,42H,14-24H2,1-6H3,(H,43,44)/b12-9-/t29-,30-,31+,32-,36-,37+,38-,39-/m0/s1 MJZYILIXAGAWLU-QDPBTVMJSA-N O=C(C[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O)/C=C\c1ccc(cc1)O NPC475457 3-Beta-Hydroxy-27-P-(Z)-Coumaroyloxyurs-12-En-28-Oic Acid (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(Z)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL506008 44583699 NPC475457 C39H54O5 602.4 0.5136 5.2 9.877 4 3 94.83 14 6 44 1 InChI=1S/C39H54O5/c1-24-15-20-38(34(43)44)21-22-39(23-28(41)12-9-26-7-10-27(40)11-8-26)29(33(38)25(24)2)13-14-31-36(5)18-17-32(42)35(3,4)30(36)16-19-37(31,39)6/h7-13,24-25,30-33,40,42H,14-23H2,1-6H3,(H,43,44)/b12-9-/t24-,25+,30+,31-,32+,33+,36+,37-,38+,39+/m1/s1 NOTLGMDYQMIWNO-RZNKELFPSA-N O=C(C[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)[C@@H](C)[C@@H](CC3)C)C(=O)O)/C=C\c1ccc(cc1)O NPC159046 3-Beta-Hydroxy-8,24-Diene-Tirucallic Acid (2S)-2-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid CHEMBL3289098 90644334 UNPD207641 NPC159046 C30H48O3 456.36 3.3496 4.43 8.121 3 2 57.53 14 4 33 1 InChI=1S/C30H48O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24-25,31H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24-,25-,28+,29-,30+/m0/s1 NBSBUIQBEPROBM-VGYIVZNUSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(=O)O)C NPC212733 3Beta-Hydroxyetio-17Beta-Dammaranic Acid (3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid CHEMBL2313420 71716739 UNPD228954 NPC212733 C23H38O3 362.28 1.4611 3.66 7.131 3 2 57.53 8 4 26 1 InChI=1S/C23H38O3/c1-20(2)16-9-13-23(5)17(21(16,3)11-10-18(20)24)7-6-15-14(19(25)26)8-12-22(15,23)4/h14-18,24H,6-13H2,1-5H3,(H,25,26)/t14-,15+,16-,17+,18-,21-,22+,23+/m0/s1 PTSOMORPIOAPGG-CSNGNCMSSA-N OC(=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C NPC470629 3Beta-Hydroxyolean-12-En-27-Oic Acid (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid CHEMBL210970 44411858 NPC470629 C30H48O3 456.36 2.1298 4.43 9.869 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21?,22+,23-,27+,28-,29+,30+/m0/s1 QGOSJBZFTWGWDU-ROOBTRRZSA-N O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C NPC473242 3Beta-Hydroxyurs-12-En-27-Oic Acid (1S,2R,4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid CHEMBL380467 44411983 NPC473242 C30H48O3 456.36 1.4838 4.43 9.771 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-18-10-13-27(5)16-17-30(25(32)33)20(24(27)19(18)2)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22-,23+,24+,27-,28+,29-,30-/m1/s1 RXVRYAUOTRSYDU-LSHOPXMMSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC304260 3Beta-O-(Beta-D-Diginosyl)-16Beta-Acetoxy-14-Hydroxy-5Beta,14Beta-Card-2-(22)-Enolide [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate CHEMBL229258 12304185 UNPD109298 NPC304260 C32H48O9 576.33 -1.0354 3.99 3.681 9 2 120.75 13 6 41 0 InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+,23-,24-,25+,27+,28+,29+,30+,31-,32+/m1/s1 JLPDBLFIVFSOCC-FZAFETKTSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O)C NPC152615 3Beta-O-(Beta-D-Diginosyl)-8,14-Dihydroxy-5Beta,14Beta-Card-20(22)-Dienolide 3-[(3S,5R,8S,9R,10S,13R,14R,17R)-8,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL229260 44425148 ZINC000043562144 NPC152615 C30H46O8 534.32 -1.0873 3.88 2.857 8 3 114.68 11 6 38 0 InChI=1S/C30H46O8/c1-17-26(32)22(35-4)15-25(37-17)38-20-6-9-27(2)19(14-20)5-11-29(33)23(27)8-10-28(3)21(7-12-30(28,29)34)18-13-24(31)36-16-18/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1 UZWLNBWIIKVXSW-QFUJVLJYSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]2([C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)O)C)O[C@@H]([C@@H]1O)C NPC31354 3Beta-O-(Beta-D-Dignosyl)-14-Hydroxy-5Beta,14Beta-Card-20(22)-Enolide 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL229259 44425145 UNPD157105 NPC31354 C30H46O7 518.32 -0.6482 3.99 3.971 7 2 94.45 10 6 37 0 InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26+,27+,28+,29-,30+/m1/s1 YBZZSZQZDODUAA-FNFYTULRSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C NPC29639 3Beta-O-(Beta-D-Dignosyl)-16Beta-Acetoxy-14-Hydroxy-5Alpha,14Beta-Card-20-(22)-Enolide [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate CHEMBL1162954 16756310 UNPD86699 NPC29639 C32H48O9 576.33 -1.0354 3.99 3.681 9 2 120.75 13 6 41 0 InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21+,22+,23-,24-,25+,27+,28+,29+,30+,31-,32+/m1/s1 JLPDBLFIVFSOCC-MSNQMZSTSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O)C NPC69576 3Beta-O-(Beta-D-Sarmentosyl)-14-Hydroxy-5Beta-14Beta-Card-20(22)-Enolide 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL229533 16756311 UNPD129362 NPC69576 C30H46O7 518.32 -0.6482 3.99 3.971 7 2 94.45 10 6 37 0 InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24+,26+,27+,28+,29-,30+/m1/s1 YBZZSZQZDODUAA-NOGJFSSHSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C NPC44899 3Beta-O-(Beta-D-Sarmentosyl)-16Beta-Acetoxy-14-Hydroxy-5Beta,14Beta-Card-20-(22)-Enolide [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate CHEMBL413068 44425149 UNPD74098 NPC44899 C32H48O9 576.33 -1.0354 3.99 3.681 9 2 120.75 13 6 41 0 InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,27+,28+,29+,30+,31-,32+/m1/s1 JLPDBLFIVFSOCC-YANMAMTOSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@@H]([C@@H]1O)C NPC475160 3Beta-O-[Beta-D Glucopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl] Olean-12-En-28-O-[Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranosyl]Ester [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL499677 44585663 NPC475160 C59H96O26 1220.62 -5.7515 5.09 2.115 26 15 412.82 37 10 85 3 InChI=1S/C59H96O26/c1-24-34(63)37(66)41(70)50(78-24)84-47-29(21-61)80-48(44(73)40(47)69)77-23-30-36(65)39(68)43(72)52(81-30)85-53(75)59-17-15-54(2,3)19-26(59)25-9-10-32-56(6)13-12-33(55(4,5)31(56)11-14-58(32,8)57(25,7)16-18-59)82-49-45(74)46(27(62)22-76-49)83-51-42(71)38(67)35(64)28(20-60)79-51/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,48+,49+,50-,51-,52-,56-,57+,58+,59-/m0/s1 OTPKBELVFIMVQF-YRHVYBGRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC258617 3Beta-O-[Beta-D-Glucopyranosyl-(1->2)-Beta-D-Glucuronopyranosyl] Olean-12-En-28-O-[Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranosyl] Ester (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL502666 44585664 UNPD127164 NPC258617 C60H96O28 1264.61 -6.16 4.98 2.458 28 16 450.12 39 10 88 3 InChI=1S/C60H96O28/c1-23-32(63)35(66)41(72)50(80-23)85-45-27(21-62)82-49(44(75)40(45)71)79-22-28-34(65)37(68)43(74)52(83-28)88-54(78)60-17-15-55(2,3)19-25(60)24-9-10-30-57(6)13-12-31(56(4,5)29(57)11-14-59(30,8)58(24,7)16-18-60)84-53-47(39(70)38(69)46(86-53)48(76)77)87-51-42(73)36(67)33(64)26(20-61)81-51/h9,23,25-47,49-53,61-75H,10-22H2,1-8H3,(H,76,77)/t23-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,49+,50-,51-,52-,53+,57-,58+,59+,60-/m0/s1 MVOFKYCQJKTMLF-LMCOGREFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC475281 3-Beta-O-[Beta-D-Glucopyranosyl-(1->2)-Beta-D-Glucuronopyranosyl]-21Beta-O-[(2E)-3,7-Dimethyl-2,6-Octadienoyl]-22Alpha-O-(2-Methylbutanoyl)-R1-Barrigenol (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL502690 16099392 NPC475281 C57H90O19 1078.61 -0.2849 5.64 6.794 19 10 308.89 39 7 76 4 InChI=1S/C57H90O19/c1-13-29(5)49(70)76-47-46(73-36(60)23-28(4)16-14-15-27(2)3)52(6,7)24-31-30-17-18-34-54(10)21-20-35(53(8,9)33(54)19-22-55(34,11)56(30,12)44(66)45(67)57(31,47)26-59)72-51-43(40(64)39(63)42(74-51)48(68)69)75-50-41(65)38(62)37(61)32(25-58)71-50/h15,17,23,29,31-35,37-47,50-51,58-59,61-67H,13-14,16,18-22,24-26H2,1-12H3,(H,68,69)/b28-23+/t29?,31-,32+,33-,34+,35-,37+,38-,39-,40-,41+,42-,43+,44-,45+,46-,47-,50-,51+,54-,55+,56-,57-/m0/s1 ORGUHEZYVWCXQM-XUFQKQDVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(/CCC=C(C)C)\C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC64715 3Beta-O-[Beta-D-Glucopyranosyl-(1->2)-Beta-D-Glucuronopyranosyl]Echinocystic Acid 28-O-Beta-D-Glucopyranosyl Ester (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL486881 24897816 UNPD85823 NPC64715 C48H76O20 972.49 -3.7393 4.54 4.235 20 12 332.28 29 8 68 2 InChI=1S/C48H76O20/c1-43(2)14-15-48(42(62)68-40-35(59)31(55)29(53)23(19-50)64-40)21(16-43)20-8-9-25-45(5)12-11-27(44(3,4)24(45)10-13-46(25,6)47(20,7)17-26(48)51)65-41-37(33(57)32(56)36(66-41)38(60)61)67-39-34(58)30(54)28(52)22(18-49)63-39/h8,21-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)/t21-,22+,23+,24-,25+,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48+/m0/s1 XUABDGHVQGEIHV-VQLRXJPZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC476068 3Beta-O-[Beta-D-Glucopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl] Olean-12-En-28-O-[Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->3)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranosyl] Ester [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL524337 44585666 NPC476068 C71H116O36 1544.72 -9.2453 5.31 -1.817 36 21 571.12 49 12 107 3 InChI=1S/C71H116O36/c1-26-38(77)42(81)47(86)60(96-26)104-55-32(22-74)100-63(51(90)46(55)85)106-57-41(80)31(21-73)97-58(53(57)92)95-25-34-40(79)44(83)49(88)64(101-34)107-65(93)71-17-15-66(2,3)19-28(71)27-9-10-36-68(6)13-12-37(67(4,5)35(68)11-14-70(36,8)69(27,7)16-18-71)102-59-52(91)54(29(76)24-94-59)103-62-50(89)45(84)56(33(23-75)99-62)105-61-48(87)43(82)39(78)30(20-72)98-61/h9,26,28-64,72-92H,10-25H2,1-8H3/t26-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55+,56+,57-,58+,59+,60-,61-,62-,63-,64-,68-,69+,70+,71-/m0/s1 YMGXXFGYKZICEJ-MVDHHOEZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC473714 3Beta-O-[Beta-D-Glucopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl] Olean-12-En-28-O-[Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranosyl] Ester [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL449916 44585662 NPC473714 C65H106O31 1382.67 -7.4984 5.2 0.149 31 18 491.97 43 11 96 3 InChI=1S/C65H106O31/c1-25-36(70)39(73)44(78)55(87-25)94-51-30(21-67)89-53(47(81)42(51)76)86-24-32-38(72)41(75)46(80)58(91-32)96-59(84)65-17-15-60(2,3)19-27(65)26-9-10-34-62(6)13-12-35(61(4,5)33(62)11-14-64(34,8)63(26,7)16-18-65)92-54-49(83)50(28(69)23-85-54)93-57-48(82)43(77)52(31(22-68)90-57)95-56-45(79)40(74)37(71)29(20-66)88-56/h9,25,27-58,66-83H,10-24H2,1-8H3/t25-,27-,28-,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51+,52+,53+,54+,55-,56-,57-,58-,62-,63+,64+,65-/m0/s1 ZIQABFLRIOOAGP-MQHLRMBESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@H]5OC[C@@H]([C@@H]([C@H]5O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC475514 3Beta-O-[Beta-D-Glucopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->3)-Alpha-Larabinopyranosyl]Echinocystic Acid 28-O-[Alpha-L-Rhamnopyranosyl-(1->4)-Alpha-D-Glucopyranosyl-(1->3)-Alpha-D-Glucopyranosyl-(1->6)-Beta-Dglucopyranosyl]Ester [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL507138 44585665 NPC475514 C71H116O37 1560.72 -9.8184 5.2 -2.84 37 22 591.35 50 12 108 3 InChI=1S/C71H116O37/c1-25-38(78)42(82)47(87)60(97-25)105-55-31(21-74)101-63(51(91)46(55)86)107-57-41(81)30(20-73)98-58(53(57)93)96-24-33-40(80)44(84)49(89)64(102-33)108-65(94)71-16-15-66(2,3)17-27(71)26-9-10-35-68(6)13-12-37(67(4,5)34(68)11-14-69(35,7)70(26,8)18-36(71)77)103-59-52(92)54(28(76)23-95-59)104-62-50(90)45(85)56(32(22-75)100-62)106-61-48(88)43(83)39(79)29(19-72)99-61/h9,25,27-64,72-93H,10-24H2,1-8H3/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55+,56+,57-,58+,59+,60-,61-,62-,63-,64-,68-,69+,70+,71+/m0/s1 XDLYKSGQBSIRPC-VRGZMBMOSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC475649 3Beta-O-{Alpha-L-Arabinopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-{Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(2-Ocinnamoyl)-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-D-Glucopyranosylester [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxyoxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL510401 44566576 NPC475649 C96H143NO44 2013.9 -7.1858 7.07 0.896 45 21 680.84 67 14 141 3 InChI=1S/C96H143NO44/c1-13-91(9,121)27-17-18-42(2)79(119)135-73-51(105)37-127-85(76(73)134-60(108)24-21-45-19-15-14-16-20-45)139-75-64(111)53(38-123-44(4)101)131-86(77(75)140-83-70(117)72(50(104)36-126-83)137-87-78(118)95(122,40-99)41-129-87)141-88(120)96-32-57(106)89(5,6)30-47(96)46-22-23-56-92(10)28-26-59(90(7,8)55(92)25-29-93(56,11)94(46,12)31-58(96)107)133-80-61(97-43(3)100)65(112)74(138-84-68(115)66(113)63(110)52(33-98)130-84)54(132-80)39-128-81-69(116)71(49(103)35-124-81)136-82-67(114)62(109)48(102)34-125-82/h13-16,18-22,24,47-59,61-78,80-87,98-99,102-107,109-118,121-122H,1,17,23,25-41H2,2-12H3,(H,97,100)/b24-21+,42-18+/t47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58+,59-,61+,62-,63+,64+,65+,66-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78-,80-,81-,82-,83-,84-,85-,86-,87-,91+,92-,93+,94+,95+,96+/m0/s1 QGRBYADWKWKVRA-OYYMBGRASA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H](C2)O)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)/C=C/c2ccccc2)OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC475584 3Beta-O-{Alpha-L-Arabinopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-{Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-D-Glucopyranosyl Ester [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL508662 44566577 NPC475584 C77H123NO40 1701.76 -9.5394 5.42 -2.718 41 21 628.24 54 13 118 3 InChI=1S/C77H123NO40/c1-29(81)78-44-49(92)58(115-67-53(96)50(93)47(90)37(20-79)109-67)39(26-107-63-54(97)56(35(85)23-103-63)113-64-51(94)45(88)33(83)21-104-64)111-62(44)112-43-13-14-73(7)40(72(43,5)6)12-15-74(8)41(73)11-10-31-32-18-71(3,4)16-17-77(32,42(87)19-75(31,74)9)70(100)118-68-60(117-66-55(98)57(36(86)24-106-66)114-69-61(99)76(101,27-80)28-108-69)59(48(91)38(110-68)25-102-30(2)82)116-65-52(95)46(89)34(84)22-105-65/h10,32-69,79-80,83-99,101H,11-28H2,1-9H3,(H,78,81)/t32-,33-,34+,35-,36+,37+,38+,39+,40-,41+,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53+,54+,55+,56-,57-,58+,59-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74+,75+,76+,77+/m0/s1 TYZQUEGBQIPUMH-KHMKIEBUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC475599 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-Dglucopyranosyl}Acacic Acid 28-O-{Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(3-O-(2E,6Alpha)-2,6-Dimethyl-6-Hydroxy-2,7-Octadienoyl)-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-Dglucopyranosylester [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL508996 44566571 NPC475599 C87H137NO43 1883.86 -7.9161 6.19 -3.828 44 22 674.77 64 13 131 3 InChI=1S/C87H137NO43/c1-13-82(9,112)20-14-15-35(2)70(110)125-63-41(94)29-117-74(61(63)107)129-67-55(101)45(31-114-37(4)92)122-77(68(67)130-75-62(108)65(43(96)30-118-75)127-78-69(109)86(113,33-90)34-120-78)131-79(111)87-25-49(97)80(5,6)23-39(87)38-16-17-48-83(10)21-19-51(81(7,8)47(83)18-22-84(48,11)85(38,12)24-50(87)98)124-71-52(88-36(3)91)56(102)66(128-76-59(105)57(103)54(100)44(26-89)121-76)46(123-71)32-119-72-60(106)64(42(95)28-115-72)126-73-58(104)53(99)40(93)27-116-73/h13,15-16,39-69,71-78,89-90,93-109,112-113H,1,14,17-34H2,2-12H3,(H,88,91)/b35-15+/t39-,40+,41+,42-,43+,44+,45+,46+,47-,48+,49-,50+,51-,52+,53-,54+,55+,56+,57-,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68+,69-,71-,72-,73-,74-,75-,76-,77-,78-,82-,83-,84+,85+,86+,87+/m0/s1 SGBBPABXAGBALB-VWRFQHBYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H](C2)O)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)OC(=O)/C(=C/CC[C@](C=C)(O)C)/C)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC475892 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Acacic Acid 28-O-Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-D-Glucopyranosylester [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL518082 44566575 NPC475892 C77H123NO41 1717.76 -10.1125 5.31 -4.803 42 22 648.47 55 13 119 3 InChI=1S/C77H123NO41/c1-28(81)78-44-49(93)58(116-67-53(97)50(94)47(91)36(19-79)110-67)38(25-108-63-54(98)56(34(85)22-104-63)114-64-51(95)45(89)32(83)20-105-64)112-62(44)113-43-13-14-73(7)39(72(43,5)6)12-15-74(8)40(73)11-10-30-31-16-71(3,4)41(87)18-77(31,42(88)17-75(30,74)9)70(101)119-68-60(118-66-55(99)57(35(86)23-107-66)115-69-61(100)76(102,26-80)27-109-69)59(48(92)37(111-68)24-103-29(2)82)117-65-52(96)46(90)33(84)21-106-65/h10,31-69,79-80,83-100,102H,11-27H2,1-9H3,(H,78,81)/t31-,32+,33+,34-,35+,36+,37+,38+,39-,40+,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53+,54+,55+,56-,57-,58+,59-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74+,75+,76+,77+/m0/s1 NQBZXEHUOWQPDD-MPUPNTCASA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H](C2)O)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC475527 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-Dglucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}-Echinocystic Acid 28-O-{Beta-D-Apio->Uranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(3-O-(2E,6Alpha)-2,6-Dimethyl-6-Hydroxy-2,7-Octadienoyl)-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-D-Glucopyranosyl Ester [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL507309 44566570 NPC475527 C87H137NO42 1867.86 -7.343 6.3 -1.743 43 21 654.54 63 13 130 3 InChI=1S/C87H137NO42/c1-13-82(9,111)20-14-15-36(2)70(109)124-63-42(94)30-116-74(61(63)106)128-67-55(100)46(32-113-38(4)92)121-77(68(67)129-75-62(107)65(44(96)31-117-75)126-78-69(108)86(112,34-90)35-119-78)130-79(110)87-24-23-80(5,6)25-40(87)39-16-17-49-83(10)21-19-51(81(7,8)48(83)18-22-84(49,11)85(39,12)26-50(87)97)123-71-52(88-37(3)91)56(101)66(127-76-59(104)57(102)54(99)45(27-89)120-76)47(122-71)33-118-72-60(105)64(43(95)29-114-72)125-73-58(103)53(98)41(93)28-115-73/h13,15-16,40-69,71-78,89-90,93-108,111-112H,1,14,17-35H2,2-12H3,(H,88,91)/b36-15+/t40-,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56+,57-,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68+,69-,71-,72-,73-,74-,75-,76-,77-,78-,82-,83-,84+,85+,86+,87+/m0/s1 CZFYHNRRWXRYCB-XELWLQIFSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)OC(=O)/C(=C/CC[C@](C=C)(O)C)/C)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC475345 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-{Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(2-O-Cynnamoyl), (3-O-(2E,6Alpha)-2,6-Dimethyl-6-Hydroxy-2,7-Octadienoyl)-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-D-Glucopyranosyl Ester [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL503852 44566569 NPC475345 C96H143NO43 1997.9 -6.6127 7.18 2.981 44 20 660.61 66 14 140 3 InChI=1S/C96H143NO43/c1-13-91(9,120)27-17-18-43(2)79(118)134-73-52(105)38-126-85(76(73)133-60(107)24-21-46-19-15-14-16-20-46)138-75-64(110)54(39-122-45(4)101)130-86(77(75)139-83-70(116)72(51(104)37-125-83)136-87-78(117)95(121,41-99)42-128-87)140-88(119)96-31-30-89(5,6)32-48(96)47-22-23-57-92(10)28-26-59(90(7,8)56(92)25-29-93(57,11)94(47,12)33-58(96)106)132-80-61(97-44(3)100)65(111)74(137-84-68(114)66(112)63(109)53(34-98)129-84)55(131-80)40-127-81-69(115)71(50(103)36-123-81)135-82-67(113)62(108)49(102)35-124-82/h13-16,18-22,24,48-59,61-78,80-87,98-99,102-106,108-117,120-121H,1,17,23,25-42H2,2-12H3,(H,97,100)/b24-21+,43-18+/t48-,49+,50-,51+,52+,53+,54+,55+,56-,57+,58+,59-,61+,62-,63+,64+,65+,66-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76+,77+,78-,80-,81-,82-,83-,84-,85-,86-,87-,91+,92-,93+,94+,95+,96+/m0/s1 CRGQIUWGNKROHI-JLEVOCTESA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)/C=C/c2ccccc2)OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC476113 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-Dglucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}-Echinocystic Acid 28-O-Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(2-O-Cinnamoyl)-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-D-Glucopyranosyl Ester [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL527074 44566572 NPC476113 C86H129NO41 1831.8 -7.6013 6.3 -0.44 42 20 634.31 57 14 128 3 InChI=1S/C86H129NO41/c1-36(90)87-53-58(102)66(125-75-61(105)59(103)56(100)45(27-88)118-75)47(33-116-72-62(106)64(43(94)30-112-72)123-73-60(104)54(98)41(92)28-113-73)120-71(53)121-51-20-21-82(7)48(81(51,5)6)19-22-83(8)49(82)17-16-39-40-25-80(3,4)23-24-86(40,50(96)26-84(39,83)9)79(109)128-77-69(127-74-63(107)65(44(95)31-114-74)124-78-70(108)85(110,34-89)35-117-78)67(57(101)46(119-77)32-111-37(2)91)126-76-68(55(99)42(93)29-115-76)122-52(97)18-15-38-13-11-10-12-14-38/h10-16,18,40-51,53-78,88-89,92-96,98-108,110H,17,19-35H2,1-9H3,(H,87,90)/b18-15+/t40-,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,53+,54-,55-,56+,57+,58+,59-,60+,61+,62+,63+,64-,65-,66+,67-,68+,69+,70-,71-,72-,73-,74-,75-,76-,77-,78-,82-,83+,84+,85+,86+/m0/s1 NXOJPRIMQZRNEZ-VHBDHRCWSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)/C=C/c2ccccc2)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC475152 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(-Beta-D-Xylopyranosyl-(1->4)]-(6-O-Acetyl)-Beta-D-Glucopyranosyl Ester [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL499449 44566573 NPC475152 C77H123NO40 1701.76 -9.5394 5.42 -2.718 41 21 628.24 54 13 118 3 InChI=1S/C77H123NO40/c1-29(81)78-44-49(92)58(115-67-53(96)50(93)47(90)37(20-79)109-67)39(26-107-63-54(97)56(35(85)23-103-63)113-64-51(94)45(88)33(83)21-104-64)111-62(44)112-43-13-14-73(7)40(72(43,5)6)12-15-74(8)41(73)11-10-31-32-18-71(3,4)16-17-77(32,42(87)19-75(31,74)9)70(100)118-68-60(117-66-55(98)57(36(86)24-106-66)114-69-61(99)76(101,27-80)28-108-69)59(48(91)38(110-68)25-102-30(2)82)116-65-52(95)46(89)34(84)22-105-65/h10,32-69,79-80,83-99,101H,11-28H2,1-9H3,(H,78,81)/t32-,33+,34+,35-,36+,37+,38+,39+,40-,41+,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53+,54+,55+,56-,57-,58+,59-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74+,75+,76+,77+/m0/s1 TYZQUEGBQIPUMH-MTABPQSOSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O[C@H]([C@@H]([C@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC475394 3Beta-O-{Beta-D-Xylopyranosyl-(1->3)-Alpha-L-Arabinopyranosyl-(1->6)-[Beta-D-Glucopyranosyl-(1->4)]-2-(Acetamido)-2-Deoxy-Beta-D-Glucopyranosyl}Echinocystic Acid 28-O-Beta-D-Apiofuranosyl-(1->3)-Beta-D-Xylopyranosyl-(1->2)-[(Beta-D-Xylopyranosyl-(1->4)]-Beta-Dglucopyranosylester [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL504806 44566574 NPC475394 C75H121NO39 1659.75 -9.9185 5.31 -3.029 40 22 622.17 52 13 115 3 InChI=1S/C75H121NO39/c1-28(80)76-42-47(90)56(112-65-51(94)48(91)45(88)35(19-77)106-65)37(25-104-61-52(95)54(33(83)23-100-61)110-62-49(92)43(86)31(81)21-101-62)108-60(42)109-41-12-13-71(6)38(70(41,4)5)11-14-72(7)39(71)10-9-29-30-17-69(2,3)15-16-75(30,40(85)18-73(29,72)8)68(98)115-66-58(57(46(89)36(20-78)107-66)113-63-50(93)44(87)32(82)22-102-63)114-64-53(96)55(34(84)24-103-64)111-67-59(97)74(99,26-79)27-105-67/h9,30-67,77-79,81-97,99H,10-27H2,1-8H3,(H,76,80)/t30-,31+,32+,33-,34+,35+,36+,37+,38-,39+,40+,41-,42+,43-,44-,45+,46+,47+,48-,49+,50+,51+,52+,53+,54-,55-,56+,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,71-,72+,73+,74+,75+/m0/s1 SXSKSPKNZBYMKN-XBFMWSLVSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)[C@H]([C@@H]([C@H]2N=C(O)C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O NPC475516 3Beta-O-Alpha-L-Arabinopyranosyl-(1->2)-Beta-D-Glucopyranosylolean-12-En-28-O-Beta-D-Glucopyranoside [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL507155 44585669 NPC475516 C47H76O17 912.51 -2.7577 4.76 4.915 17 10 274.75 26 8 64 2 InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-40-35(56)33(54)31(52)26(20-49)61-40)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)62-38-36(57)37(24(50)21-59-38)63-39-34(55)32(53)30(51)25(19-48)60-39/h8,23-40,48-57H,9-21H2,1-7H3/t23-,24-,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,44-,45+,46+,47-/m0/s1 LCMURMAVBYASPU-IXAJQGQSSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@@H]([C@@H]2O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC475467 3Beta-O-Alpha-L-Arabinopyranosylolean-12-En-28-O-Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranoside [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL506188 44585668 NPC475467 C53H86O21 1058.57 -4.0046 4.98 4.081 21 12 333.67 31 9 74 3 InChI=1S/C53H86O21/c1-23-32(56)35(59)39(63)45(69-23)73-42-27(20-54)70-43(41(65)37(42)61)68-22-28-34(58)36(60)40(64)46(71-28)74-47(66)53-17-15-48(2,3)19-25(53)24-9-10-30-50(6)13-12-31(72-44-38(62)33(57)26(55)21-67-44)49(4,5)29(50)11-14-52(30,8)51(24,7)16-18-53/h9,23,25-46,54-65H,10-22H2,1-8H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,50-,51+,52+,53-/m0/s1 XPZZGRWYXQODIS-GTMNMUSKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O[C@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC234548 3Beta-O-Cis-Coumaroylbetulinic Acid (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL500605 21580172 UNPD26019 NPC234548 C39H54O5 602.4 2.6195 5.2 12.113 4 2 83.83 14 6 44 1 InChI=1S/C39H54O5/c1-24(2)27-16-21-39(34(42)43)23-22-37(6)28(33(27)39)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-12,15,27-31,33,40H,1,13-14,16-23H2,2-7H3,(H,42,43)/b15-10-/t27-,28+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1 QYUWZMVAARIGMO-IOVUFMFVSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)/C=C\c1ccc(cc1)O NPC205392 3Beta-O-Cis-Feruloylbetulinic Acid (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL504666 21580170 UNPD40068 NPC205392 C40H56O6 632.41 2.5677 5.2 11.458 4 2 93.06 16 6 46 1 InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10-/t26-,27+,30-,31+,32-,34+,37-,38+,39+,40-/m0/s1 UXUVZTGGSMRNDQ-JCJNXWIESA-N COc1cc(/C=C\C(=O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@]2([C@@H]3[C@@H](CC2)C(=C)C)C(=O)O)C)C)ccc1O NPC292677 3Beta-O-Glucopyranosyl-(1->3)-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranosyl]Olean-12-Ene-28Oic Acid (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL475806 11722070 UNPD45869 NPC292677 C47H76O16 896.51 -2.1002 4.87 5.387 16 9 254.52 25 8 63 3 InChI=1S/C47H76O16/c1-22-30(50)36(62-38-34(54)33(53)32(52)26(20-48)60-38)35(55)39(59-22)63-37-31(51)25(49)21-58-40(37)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1 OHJWWOZXCKEOGK-YDOLDEOXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC248287 3Beta-O-Trans-Coumaroyl-Betulinic Acid (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL447408 21580171 ZINC000044305008 NPC248287 C39H54O5 602.4 2.6195 5.2 12.113 4 2 83.83 14 6 44 1 InChI=1S/C39H54O5/c1-24(2)27-16-21-39(34(42)43)23-22-37(6)28(33(27)39)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-12,15,27-31,33,40H,1,13-14,16-23H2,2-7H3,(H,42,43)/b15-10+/t27-,28+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1 QYUWZMVAARIGMO-BQCSMZNZSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)/C=C/c1ccc(cc1)O NPC31193 3B-Hydroxy-23-Oxo-30-Noroleana-12,20(29)-Diene-28-Oic Acid 3-O-Beta-D-Glucuronopyranosyl-28-O-Beta-D-Glucopyranoside (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,14b-tetramethyl-11-methylidene-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL2043375 70694509 UNPD220674 NPC31193 C41H60O15 792.39 -2.656 4.32 4.247 15 8 249.97 20 7 56 2 InChI=1S/C41H60O15/c1-19-8-13-41(36(52)56-34-30(48)27(45)26(44)22(17-42)53-34)15-14-39(4)20(21(41)16-19)6-7-24-37(2)11-10-25(38(3,18-43)23(37)9-12-40(24,39)5)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h6,18,21-32,34-35,42,44-49H,1,7-17H2,2-5H3,(H,50,51)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,37-,38-,39+,40+,41-/m0/s1 ZUZICJRUDMZHKC-GUZNCPQZSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C)C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)C=O)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC33756 3-Chlorophenol 3-chlorophenol CHEMBL41172 7933 MOL005024 NPC33756 C6H5ClO 128 0.284 1.9 1.929 0 1 20.23 2 1 8 0 InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H HORNXRXVQWOLPJ-UHFFFAOYSA-N Oc1cccc(c1)Cl NPC257182 3-Coumaric Acid (E)-3-(3-hydroxyphenyl)prop-2-enoic acid CHEMBL98521 637541 UNPD78050 30817 NPC257182 C9H8O3 164.05 -0.339 2.12 1.886 2 2 57.53 4 1 12 0 InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ KKSDGJDHHZEWEP-SNAWJCMRSA-N OC(=O)/C=C/c1cccc(c1)O NPC275836 3'-Demethoxysudachitin 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethoxychromen-4-one CHEMBL476120 3083845 UNPD15612 NPC275836 C17H14O7 330.07 -1.9881 2.56 0.679 1 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-3-5-9(18)6-4-8)24-15(12)17(23-2)14(16)21/h3-7,18,20-21H,1-2H3 SYGUVOLSUJYPPS-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O NPC50715 3'-Demethylnobiletin 2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one CHEMBL225704 183466 UNPD191652 10593 NPC50715 C20H20O8 388.12 -1.2229 2.78 1.273 1 1 92.68 12 3 28 0 InChI=1S/C20H20O8/c1-23-13-7-6-10(8-11(13)21)14-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-14/h6-9,21H,1-5H3 XFYYZBJXMSDKCV-UHFFFAOYSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC NPC87224 3'-Deoxy-4-O-Methylepisappanol (3R,4R)-3-[(4-hydroxyphenyl)methyl]-4-methoxy-2,4-dihydrochromene-3,7-diol CHEMBL2208387 71463283 ZINC000014444036 38849 NPC87224 C17H18O5 302.12 -1.5893 2.78 1.707 2 3 79.15 7 3 22 0 InChI=1S/C17H18O5/c1-21-16-14-7-6-13(19)8-15(14)22-10-17(16,20)9-11-2-4-12(18)5-3-11/h2-8,16,18-20H,9-10H2,1H3/t16-,17-/m1/s1 NRDMATSOBGRQDO-IAGOWNOFSA-N CO[C@@H]1c2ccc(cc2OC[C@]1(O)Cc1ccc(cc1)O)O NPC257756 3-Deoxysappanchalcone (E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL253777 5319688 ZINC000013514412 41755 NPC257756 C16H14O4 270.09 -0.8751 2.78 2.854 1 2 66.76 7 2 20 0 InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+ PACBGANPVNHGNP-RUDMXATFSA-N COc1cc(O)ccc1C(=O)/C=C/c1ccc(cc1)O NPC105512 3-Deoxysappanone B (3S)-3-[(3,4-dihydroxyphenyl)methyl]-7-hydroxy-2,3-dihydrochromen-4-one CHEMBL1916186 57396358 ZINC000013481927 5211 NPC105512 C16H14O5 286.08 -1.6107 2.67 1.517 1 3 86.99 5 3 21 0 InChI=1S/C16H14O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-4,6-7,10,17-19H,5,8H2/t10-/m0/s1 KCUXSQJYIWEGRG-JTQLQIEISA-N Oc1ccc2c(c1)OC[C@@H](C2=O)Cc1ccc(c(c1)O)O NPC66678 3-Desmethylcolchicin N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide CHEMBL1081 299664 ZINC000004212843 NPC66678 C21H23NO6 385.15 -0.8806 3 0.944 4 2 97.58 10 3 28 0 InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 JRRUSQGIRBEMRN-HNNXBMFYSA-N COc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)O)OC)N=C(O)C NPC152695 3-Epi-20-Hydroxyecdysone (2S,3S,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one CHEMBL2087157 70686927 UNPD147324 NPC152695 C27H44O7 480.31 -1.1982 3.66 1.049 7 6 138.45 16 4 34 1 InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19-,20-,21-,22+,24+,25+,26+,27+/m0/s1 NKDFYOWSKOHCCO-ZKSFWNCQSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](CCC(O)(C)C)O)(O)C)C NPC231256 3-Epi-Betulin (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol CHEMBL140040 473112 ZINC000004073999 NPC231256 C30H50O2 442.38 2.1406 4.54 9.714 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1 FVWJYYTZTCVBKE-PGROKZIJSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@H](C3(C)C)O)C(=C)C NPC271974 3-Epi-Betulinic Acid 3-O-Sulfate (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL3601067 21582889 UNPD141855 NPC271974 C30H48O6S 536.32 2.3007 3.99 8.11 6 2 109.28 12 5 37 1 InChI=1S/C30H48O6S/c1-18(2)19-10-15-30(25(31)32)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(36-37(33,34)35)26(3,4)21(27)11-14-29(22,28)7/h19-24H,1,8-17H2,2-7H3,(H,31,32)(H,33,34,35)/t19-,20+,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1 YFXBKUYUDSKMET-ULZDWRHHSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)OS(=O)(=O)O)C(=O)O NPC74855 3-Epicorosolic Acid Methyl Ester methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate CHEMBL604538 21672621 ZINC000049766748 30516 NPC74855 C31H50O4 486.37 1.5121 4.43 8.463 4 2 66.76 12 5 35 1 InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22+,23-,24+,25-,28+,29-,30-,31+/m1/s1 BRZWXKGDPAZBLF-ZLSCOBDWSA-N COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@H](C1(C)C)O)O)C)C NPC290106 3-Epifagomine (2R,3R,4S)-2-(hydroxymethyl)piperidine-3,4-diol CHEMBL456583 10290867 ZINC000013601808 6913 NPC290106 C6H13NO3 147.09 -2.2173 1.68 -0.757 4 4 72.72 4 1 10 0 InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5+,6-/m1/s1 YZNNBIPIQWYLDM-NGJCXOISSA-N OC[C@H]1NCC[C@@H]([C@@H]1O)O NPC98442 3-Epikatonic Acid (2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid CHEMBL463266 10434225 UNPD137870 25795 NPC98442 C30H48O3 456.36 2.1298 4.43 9.052 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,26+,27+,28-,29+,30+/m0/s1 JZFSMVXQUWRSIW-FWXFQHTDSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C NPC52021 3-Epimaslinic Acid (4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL383749 25564831 ZINC000012868514 32921 NPC52021 C30H48O4 472.36 1.9071 4.32 8.24 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1 MDZKJHQSJHYOHJ-HFYZCPLSSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C NPC137396 3-Ethyl-2,5-Dihydroxycyclohexa-2,5-Diene-1,4-Dione 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione CHEMBL222173 821411 UNPD23433 NPC137396 C8H8O4 168.04 -0.7136 1.9 1.113 4 2 74.6 4 1 12 0 InChI=1S/C8H8O4/c1-2-4-7(11)5(9)3-6(10)8(4)12/h3,9,12H,2H2,1H3 WJSQCAWGGRFZJK-UHFFFAOYSA-N CCC1=C(O)C(=O)C=C(C1=O)O NPC179287 3-Formyl-1-Hydroxy-7-Methoxycarbazole 1-hydroxy-7-methoxy-9H-carbazole-3-carbaldehyde CHEMBL1689800 53324960 UNPD48068 NPC179287 C14H11NO3 241.07 -1.1249 2.56 2.329 2 2 62.32 4 3 18 0 InChI=1S/C14H11NO3/c1-18-9-2-3-10-11-4-8(7-16)5-13(17)14(11)15-12(10)6-9/h2-7,15,17H,1H3 KVGOXKTZYBQADZ-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(cc1O)C=O NPC76982 3-Formylcarbazole 9H-carbazole-3-carbaldehyde CHEMBL1172392 504067 UNPD72434 7896 NPC76982 C13H9NO 195.07 -0.6128 2.67 3.518 2 1 32.86 1 3 15 0 InChI=1S/C13H9NO/c15-8-9-5-6-13-11(7-9)10-3-1-2-4-12(10)14-13/h1-8,14H WRBOHOGDAJPJOQ-UHFFFAOYSA-N O=Cc1ccc2c(c1)c1ccccc1[nH]2 NPC42372 3-Formylindole 1H-indole-3-carbaldehyde CHEMBL147741 10256 UNPD132478 32429 NPC42372 C9H7NO 145.05 -0.6128 2.23 2.53 2 1 32.86 1 2 11 0 InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H OLNJUISKUQQNIM-UHFFFAOYSA-N O=Cc1c[nH]c2c1cccc2 NPC65761 3-Geranyl-1-(3-Methylbutanoyl)-Phloroglucinol 1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one CHEMBL524326 10426888 ZINC000015120709 NPC65761 C20H28O4 332.2 2.1992 3.22 4.105 1 3 77.76 15 1 24 0 InChI=1S/C20H28O4/c1-12(2)7-6-8-14(5)9-10-15-16(21)11-17(22)18(20(15)24)19(23)13(3)4/h7,9,11,13,21-22,24H,6,8,10H2,1-5H3/b14-9+ TXDNBNXWWCEVMG-NTEUORMPSA-N C/C(=C\Cc1c(O)cc(c(c1O)C(=O)C(C)C)O)/CCC=C(C)C NPC40356 3'-Geranyloxyemodin 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1,8-dihydroxy-6-methylanthracene-9,10-dione CHEMBL1800228 5785070 ZINC000005707026 NPC40356 C25H26O5 406.18 1.8397 3.66 4.206 2 2 83.83 12 3 30 0 InChI=1S/C25H26O5/c1-14(2)6-5-7-15(3)8-9-30-17-12-19-23(21(27)13-17)25(29)22-18(24(19)28)10-16(4)11-20(22)26/h6,8,10-13,26-27H,5,7,9H2,1-4H3/b15-8+ JVTPNJZXKNTJEF-OVCLIPMQSA-N C/C(=C\COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C)/CCC=C(C)C NPC4796 3-Hydroxy-1-(4-Hydroxy-3,5-Dimethoxyphenyl)Propan-1-One 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one CHEMBL1760596 54353627 ZINC000014511220 41147 NPC4796 C11H14O5 226.08 -1.2416 2.12 -0.432 2 2 75.99 9 1 16 0 InChI=1S/C11H14O5/c1-15-9-5-7(8(13)3-4-12)6-10(16-2)11(9)14/h5-6,12,14H,3-4H2,1-2H3 UHOAHNLBCNGCHE-UHFFFAOYSA-N OCCC(=O)c1cc(OC)c(c(c1)OC)O NPC114682 3-Hydroxy-1-(4-Hydroxyphenyl)Propan-1-One 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one CHEMBL1417159 638759 ZINC000013118172 35168 NPC114682 C9H10O3 166.06 -1.138 2.12 0.456 2 2 57.53 5 1 12 0 InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2 LTEPZFZSPZASKJ-UHFFFAOYSA-N OCCC(=O)c1ccc(cc1)O NPC75215 3-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-5,6,7-Trimethoxychromen-4-One 3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxychromen-4-one CHEMBL78167 275525 ZINC000001711814 7589 NPC75215 C19H18O8 374.1 -1.6275 2.67 2.065 2 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-16(22)15(21)14-12(27-17)8-13(24-2)18(25-3)19(14)26-4/h5-8,20,22H,1-4H3 UEPKLBOJSLVOIP-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)O)OC)c(c(=O)c2c(c1OC)OC)O NPC237366 3-Hydroxy-3H-2-Benzofuran-1-One 3-hydroxy-3H-2-benzofuran-1-one CHEMBL234051 3804259 NPC237366 C8H6O3 150.03 -0.4192 2.01 1.72 3 1 46.53 1 2 11 0 InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9H JKNKNWJNCOJPLI-UHFFFAOYSA-N O=C1OC(c2c1cccc2)O NPC166759 3-Hydroxy-4,3',5'-Trimethoxy-Trans-Stilbene 3-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-methoxyphenol CHEMBL109860 15698945 UNPD32473 NPC166759 C17H18O4 286.12 -0.1479 2.89 3.819 0 1 47.92 9 2 21 0 InChI=1S/C17H18O4/c1-19-15-9-13(8-14(18)11-15)5-4-12-6-7-16(20-2)17(10-12)21-3/h4-11,18H,1-3H3/b5-4+ VLLUXNYOVSHCHO-SNAWJCMRSA-N COc1cc(/C=C/c2ccc(c(c2)OC)OC)cc(c1)O NPC125417 3-Hydroxy-4,5-Dimethoxybenzoic Acid 3-hydroxy-4,5-dimethoxybenzoic acid CHEMBL85234 74709 ZINC000000393126 NPC125417 C9H10O5 198.05 -0.8037 1.9 0.182 2 2 75.99 7 1 14 0 InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12) WFIBQVFJXGQICQ-UHFFFAOYSA-N COc1cc(cc(c1OC)O)C(=O)O NPC469622 3-Hydroxy-4,5-Dimethoxyphenol-1-O-Alpha-L-Rhamnopyranosyl-(1->6)-Beta-D-Glucopyranoside (2S,3R,4R,5S,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol CHEMBL1094471 46887120 NPC469622 C20H30O13 478.17 -4.018 2.23 -1.96 9 7 196.99 17 3 33 1 InChI=1S/C20H30O13/c1-7-12(22)14(24)16(26)19(31-7)30-6-11-13(23)15(25)17(27)20(33-11)32-8-4-9(21)18(29-3)10(5-8)28-2/h4-5,7,11-17,19-27H,6H2,1-3H3/t7-,11+,12-,13+,14+,15-,16-,17+,19+,20+/m0/s1 OQANFGSTRGXSMB-WQHDPQMRSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c1OC)O NPC174754 3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone [(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea CHEMBL242103 6870649 NPC174754 C9H11N3O2S 225.06 0.0065 1.79 2.525 3 3 116.5 7 1 15 0 InChI=1S/C9H11N3O2S/c1-14-8-3-2-6(4-7(8)13)5-11-12-9(10)15/h2-5,13H,1H3,(H3,10,12,15)/b11-5+ ARINKVDYBABITQ-VZUCSPMQSA-N COc1ccc(cc1O)/C=N/NC(=N)S NPC135537 3-Hydroxy-4-Oxopyran-2,6-Dicarboxylic Acid 3-hydroxy-4-oxopyran-2,6-dicarboxylic acid CHEMBL109516 10347 ZINC000001587602 25542 NPC135537 C7H4O7 200 -1.5253 1.46 0.356 7 3 121.13 5 1 14 0 InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13) ZEGRKMXCOCRTCS-UHFFFAOYSA-N OC(=O)c1cc(=O)c(c(o1)C(=O)O)O NPC114620 3-Hydroxy-7A-Methyl-1Ah-Naphtho[2,3-B]Oxirene-2,7-Dione 3-hydroxy-7a-methyl-1aH-naphtho[2,3-b]oxirene-2,7-dione CHEMBL3217787 71348507 7188 NPC114620 C11H8O4 204.04 -1.1445 2.23 -0.113 3 1 66.9 2 3 15 0 InChI=1S/C11H8O4/c1-11-9(14)5-3-2-4-6(12)7(5)8(13)10(11)15-11/h2-4,10,12H,1H3 XYOABSOIKCDDDO-UHFFFAOYSA-N Oc1cccc2c1C(=O)C1OC1(C2=O)C NPC254994 3-Hydroxybenzo[C]Chromen-6-One 3-hydroxybenzo[c]chromen-6-one CHEMBL1526978 5380406 UNPD124797 NPC254994 C13H8O3 212.05 -0.5514 2.56 3.524 1 1 46.53 1 3 16 0 InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H WXUQMTRHPNOXBV-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2cccc1 NPC187913 3-Hydroxybenzoic Acid 3-hydroxybenzoic acid CHEMBL65369 7420 UNPD106396 NPC187913 C7H6O3 138.03 -0.7001 1.9 1.07 2 2 57.53 3 1 10 0 InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) IJFXRHURBJZNAO-UHFFFAOYSA-N Oc1cccc(c1)C(=O)O NPC266116 3-Hydroxycoumarin 3-hydroxychromen-2-one CHEMBL150372 13650 UNPD109809 9941 NPC266116 C9H6O3 162.03 -0.1864 2.12 3.054 2 1 46.53 1 2 12 0 InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H MJKVTPMWOKAVMS-UHFFFAOYSA-N O=c1oc2ccccc2cc1O NPC246956 3-Hydroxylup-20(29)-En-28-Amide (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide CHEMBL583224 10161414 UNPD213855 NPC246956 C30H49NO2 455.38 2.5077 4.43 9.813 3 3 64.31 10 5 33 1 InChI=1S/C30H49NO2/c1-18(2)19-10-15-30(25(31)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,28)7/h19-24,32H,1,8-17H2,2-7H3,(H2,31,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 MUWODHNJOGREGP-FZFNOLFKSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=N)O NPC34245 3'-Hydroxymelanettin 4-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxychromen-2-one CHEMBL2397756 5318262 ZINC000013340180 10374 NPC34245 C16H12O6 300.06 -1.3583 2.56 1.555 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-15-7-14-10(5-13(15)19)9(6-16(20)22-14)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3 IGHVYQBBZBLNDW-UHFFFAOYSA-N COc1cc2oc(=O)cc(c2cc1O)c1ccc(c(c1)O)O NPC179170 3-Hydroxytanshinone (7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL377478 5318350 ZINC000014719982 31275 NPC179170 C19H18O4 310.12 0.1382 3.11 2.422 3 1 67.51 4 4 23 0 InChI=1S/C19H18O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8,13,20H,5,7H2,1-3H3/t13-/m0/s1 PTDUBPDLRWKSBQ-ZDUSSCGKSA-N O[C@H]1CCc2c(C1(C)C)ccc1c2C(=O)C(=O)c2c1occ2C NPC272157 3-Hydroxyterphenyllin 4-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]benzene-1,2-diol CHEMBL1795465 191796 UNPD70758 NPC272157 C20H18O6 354.11 -1.9448 3 2.413 0 4 99.38 10 3 26 0 InChI=1S/C20H18O6/c1-25-17-10-14(11-3-6-13(21)7-4-11)20(26-2)19(24)18(17)12-5-8-15(22)16(23)9-12/h3-10,21-24H,1-2H3 YLSPFNUVVOKJDF-UHFFFAOYSA-N COc1c(cc(c(c1O)c1ccc(c(c1)O)O)OC)c1ccc(cc1)O NPC236521 3-Isomangostin 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one CHEMBL464119 13873655 ZINC000013382496 11524 NPC236521 C24H26O6 410.17 1.2451 3.44 3.231 1 2 85.22 10 4 30 0 InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,10-11,25-26H,7-9H2,1-5H3 KJCDBAVVDILRMP-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)CCC(O2)(C)C NPC149320 3'-Isovaleryl-4'-Acetylkhellactone [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate CHEMBL3290964 1070679 UNPD215580 NPC149320 C21H24O7 388.15 1.0446 3 3.873 5 0 88.13 11 3 28 0 InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m0/s1 ALKTVPFKDYZFGA-PMACEKPBSA-N CC(CC(=O)O[C@H]1[C@@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C NPC283019 3'-Isovaleryl-4'-Senecioylkhellactone [(9S,10S)-8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate CHEMBL516258 10477665 ZINC000038940043 NPC283019 C24H28O7 428.18 2.4842 3.33 4.751 5 0 88.13 13 3 31 0 InChI=1S/C24H28O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-11,14,22-23H,12H2,1-6H3/t22-,23-/m0/s1 MYXNOIIPXWBFFR-GOTSBHOMSA-N CC(CC(=O)O[C@H]1[C@@H](OC(=O)C=C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C NPC234255 3-Methoxy-4-Hydroxylonchocarpin (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one CHEMBL463206 10712965 UNPD63416 NPC234255 C21H20O5 352.13 0.0327 3.22 3.509 1 2 75.99 9 3 26 0 InChI=1S/C21H20O5/c1-21(2)11-10-15-18(26-21)9-6-14(20(15)24)16(22)7-4-13-5-8-17(23)19(12-13)25-3/h4-12,23-24H,1-3H3/b7-4+ WNUBZQVPFKTBOZ-QPJJXVBHSA-N COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(O3)(C)C)ccc1O NPC167934 3-Methoxy-5-Phenylphenol 3-methoxy-5-phenylphenol CHEMBL470237 12000323 UNPD42529 NPC167934 C13H12O2 200.08 -0.5121 2.67 4.619 0 1 29.46 4 2 15 0 InChI=1S/C13H12O2/c1-15-13-8-11(7-12(14)9-13)10-5-3-2-4-6-10/h2-9,14H,1H3 MFGGGJCBWVBPEO-UHFFFAOYSA-N COc1cc(O)cc(c1)c1ccccc1 NPC139364 3'-Methoxydaidzein 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one CHEMBL450602 5319422 ZINC000005999157 13894 NPC139364 C16H12O5 284.07 -1.6391 2.67 2.031 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3 MUYAUELJBWQNDH-UHFFFAOYSA-N COc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O NPC310338 3''-Methoxynyasol 4-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]-2-methoxyphenol CHEMBL509757 25218067 14038 NPC310338 C18H18O3 282.13 0.072 3.11 4.975 0 2 49.69 8 2 21 0 InChI=1S/C18H18O3/c1-3-14(7-4-13-5-9-16(19)10-6-13)15-8-11-17(20)18(12-15)21-2/h3-12,14,19-20H,1H2,2H3/b7-4- APVUNYPUJLEPIY-DAXSKMNVSA-N C=CC(c1ccc(c(c1)OC)O)/C=C\c1ccc(cc1)O NPC146642 3-Methyl-1-(2,4,6-Trihydroxyphenyl)Butan-1-One 3-methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one CHEMBL19948 441269 ZINC000013545758 NPC146642 C11H14O4 210.09 -1.037 2.23 1.597 1 3 77.76 8 1 15 0 InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3 VSDWHZGJGWMIRN-UHFFFAOYSA-N CC(CC(=O)c1c(O)cc(cc1O)O)C NPC261195 3-Methyl-1H-Indole 3-methyl-1H-indole CHEMBL1329793 6736 UNPD133492 19444 NPC261195 C9H9N 131.07 0.2216 2.34 2.562 1 1 15.79 1 2 10 0 InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 ZFRKQXVRDFCRJG-UHFFFAOYSA-N Cc1c[nH]c2c1cccc2 NPC212535 3-Methyl-9H-Carbazol-2-Ol 3-methyl-9H-carbazol-2-ol CHEMBL1927325 3459141 ZINC000014489316 10477 NPC212535 C13H11NO 197.08 -0.2387 2.67 3.016 1 2 36.02 2 3 15 0 InChI=1S/C13H11NO/c1-8-6-10-9-4-2-3-5-11(9)14-12(10)7-13(8)15/h2-7,14-15H,1H3 ZLOJFAGTWDOURE-UHFFFAOYSA-N Cc1cc2c(cc1O)[nH]c1c2cccc1 NPC104195 3-Methylbutanoic Acid 3-methylbutanoic acid CHEMBL568737 10430 UNPD123722 40448 NPC104195 C5H10O2 102.07 0.3679 1.79 1.25 2 1 37.3 5 0 7 0 InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7) GWYFCOCPABKNJV-UHFFFAOYSA-N CC(CC(=O)O)C NPC281943 3-Methylbutyl Acetate 3-methylbutyl acetate CHEMBL42013 31276 UNPD5949 40588 NPC281943 C7H14O2 130.1 0.2153 2.01 2.099 2 0 26.3 7 0 9 0 InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 MLFHJEHSLIIPHL-UHFFFAOYSA-N CC(CCOC(=O)C)C NPC190117 3-Methylbutyl Nitrite 3-methylbutyl nitrite CHEMBL1535371 8053 33639 NPC190117 C5H11NO2 117.08 -1.7529 1.68 2.71 0 0 38.66 6 0 8 0 InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3 OWFXIOWLTKNBAP-UHFFFAOYSA-N CC(CCON=O)C NPC248190 3-Methylcyclopentane-1,2-Dione 3-methylcyclopentane-1,2-dione CHEMBL371371 61209 40613 NPC248190 C6H8O2 112.05 0.0576 1.9 -0.063 2 0 34.14 1 1 8 0 InChI=1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3 OACYKCIZDVVNJL-UHFFFAOYSA-N CC1CCC(=O)C1=O NPC476064 3-Methyloximo-Olean-12-En-29-Oic Acid (2R,4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-methoxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid CHEMBL524160 44566379 NPC476064 C31H49NO3 483.37 2.8059 4.43 9.283 2 1 58.89 11 5 35 1 InChI=1S/C31H49NO3/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)32-35-8)10-9-20-21-19-28(4,25(33)34)16-15-27(21,3)17-18-30(20,31)6/h9,21-23H,10-19H2,1-8H3,(H,33,34)/b32-24-/t21-,22-,23+,27+,28+,29-,30+,31+/m0/s1 SAJCKHUHILYREB-VMJQRFLMSA-N CO/N=C\1/CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C NPC162547 3-Methylsulfanylpropanal 3-methylsulfanylpropanal CHEMBL333298 18635 32805 NPC162547 C4H8OS 104.03 0.5469 1.68 1.2 1 0 42.37 4 0 6 0 InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 CLUWOWRTHNNBBU-UHFFFAOYSA-N CSCCC=O NPC46648 3-Methylsulfanylsulfinylprop-1-Ene 3-methylsulfanylsulfinylprop-1-ene CHEMBL255815 5319504 14121 NPC46648 C4H8OS2 136 0.8908 1.57 -0.113 1 0 61.58 4 0 7 0 InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3 ZIMQNNOENLFVMT-UHFFFAOYSA-N CSS(=O)CC=C NPC41958 3-Methylxanthine 3-methyl-7H-purine-2,6-dione CHEMBL619 70639 UNPD124092 NPC41958 C6H6N4O2 166.05 -1.1623 1.46 -0.671 6 2 81.58 2 2 12 0 InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) GMSNIKWWOQHZGF-UHFFFAOYSA-N Oc1nc(=O)n(c2c1nc[nH]2)C NPC470913 3-O-(2-O-Beta-D-Glucopyranosyl)-(6-O-Methyl)-Beta-D-Glucuronopyranosyl-21,22-Di-O-Angeloy-R1-Barrigenol methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate CHEMBL2313346 71574224 NPC470913 C53H82O19 1022.55 -0.0663 5.2 5.294 19 9 297.89 35 7 72 4 InChI=1S/C53H82O19/c1-13-24(3)43(63)71-41-42(72-44(64)25(4)14-2)53(23-55)27(21-48(41,5)6)26-15-16-30-50(9)19-18-31(49(7,8)29(50)17-20-51(30,10)52(26,11)39(61)40(53)62)68-47-38(35(59)34(58)37(69-47)45(65)66-12)70-46-36(60)33(57)32(56)28(22-54)67-46/h13-15,27-42,46-47,54-62H,16-23H2,1-12H3/b24-13-,25-14-/t27-,28+,29-,30+,31-,32+,33-,34-,35-,36+,37-,38+,39-,40+,41-,42-,46-,47+,50-,51+,52-,53-/m0/s1 DVMBKVOKOFYOMP-NJLDKKLGSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC177246 3-O-(Alpha-L-Arabinopyranosyl)-23-Hydroxyursolic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL506997 21589722 UNPD66850 NPC177246 C35H56O8 604.4 -0.8431 4.43 6.957 8 5 136.68 15 6 43 1 InChI=1S/C35H56O8/c1-19-9-14-35(30(40)41)16-15-33(5)21(26(35)20(19)2)7-8-24-31(3)12-11-25(43-29-28(39)27(38)22(37)17-42-29)32(4,18-36)23(31)10-13-34(24,33)6/h7,19-20,22-29,36-39H,8-18H2,1-6H3,(H,40,41)/t19-,20+,22+,23-,24-,25+,26+,27+,28-,29+,31+,32+,33-,34-,35+/m1/s1 VLKSXELFNUEYKM-OHOLNXJGSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O NPC57362 3-O-(Beta-D-Glucopyranosyl)-23-Hydroxyursolic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL461104 21589723 UNPD144740 NPC57362 C36H58O9 634.41 -1.3538 4.43 6.714 9 6 156.91 17 6 45 2 InChI=1S/C36H58O9/c1-19-9-14-36(31(42)43)16-15-34(5)21(26(36)20(19)2)7-8-24-32(3)12-11-25(33(4,18-38)23(32)10-13-35(24,34)6)45-30-29(41)28(40)27(39)22(17-37)44-30/h7,19-20,22-30,37-41H,8-18H2,1-6H3,(H,42,43)/t19-,20+,22-,23-,24-,25+,26+,27-,28+,29-,30+,32+,33+,34-,35-,36+/m1/s1 SHSTYRBKXWDVCB-CWVWMCCNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC75318 3-O-[Alpha-L-Arabinopyranosyl(1_>6)]-2-Acetamido-2-Deoxy-Beta-D-Glucopyranosyl Echinocystic Acid (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL1765595 14217288 UNPD193961 NPC75318 C43H69NO13 807.48 -1.1499 4.65 5.891 14 8 228.19 23 7 57 3 InChI=1S/C43H69NO13/c1-21(45)44-30-33(50)32(49)25(20-55-36-34(51)31(48)24(46)19-54-36)56-35(30)57-29-12-13-40(6)26(39(29,4)5)11-14-41(7)27(40)10-9-22-23-17-38(2,3)15-16-43(23,37(52)53)28(47)18-42(22,41)8/h9,23-36,46-51H,10-20H2,1-8H3,(H,44,45)(H,52,53)/t23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,33+,34+,35-,36-,40-,41+,42+,43+/m0/s1 LRMCXUYYLPHGOS-CJXDOCFZSA-N CC(=N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@H]([C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)O)C)C)O NPC272015 3-O-[Beta-D-Glucopyranosyl(1->2)-O-Beta-D-Xylopyranosyl]-Stigmasterol (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL2381688 71615307 UNPD210756 NPC272015 C40H66O10 706.47 -1.7265 4.76 8.669 10 6 158.3 22 6 50 2 InChI=1S/C40H66O10/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-18-25(14-16-39(24,5)29(26)15-17-40(27,28)6)48-38-36(32(43)30(42)20-47-38)50-37-35(46)34(45)33(44)31(19-41)49-37/h8-10,21-23,25-38,41-46H,7,11-20H2,1-6H3/b9-8+/t22-,23-,25+,26+,27-,28+,29+,30-,31-,32+,33-,34+,35-,36-,37+,38+,39+,40-/m1/s1 RYRHMRRZWNWNKA-YSJQLQQBSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C NPC104400 3-O-[Beta-D-Xylopyranosyl(1_>2)-Alpha-L-Arabinopyranosyl(1_>6)]-Beta-D-Glucopyranosyl Oleanolic Acid (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL1765597 54582302 UNPD183186 NPC104400 C46H74O16 882.5 -2.0895 4.76 5.356 16 9 254.52 24 8 62 3 InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1 WBBKABSSSHJZGN-QPOONPPESA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC471902 3-O-Acetyl-28-Hydroxy-Lupeolic Acid (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid CHEMBL3289107 90644332 NPC471902 C32H50O5 514.37 1.6379 4.43 9.015 5 2 83.83 13 5 37 1 InChI=1S/C32H50O5/c1-19(2)21-10-15-32(18-33)17-16-29(5)22(26(21)32)8-9-23-28(4)13-12-25(37-20(3)34)31(7,27(35)36)24(28)11-14-30(23,29)6/h21-26,33H,1,8-18H2,2-7H3,(H,35,36)/t21-,22+,23+,24+,25-,26+,28+,29+,30+,31+,32+/m0/s1 IOOOTJXCAVXHMX-VDHVTXALSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@]3(C)C(=O)O)OC(=O)C)C(=C)C NPC5280 3-O-Acetylbetulin [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate CHEMBL1087415 479957 UNPD17770 2332 NPC5280 C32H52O3 484.39 2.5197 4.65 10.454 3 1 46.53 12 5 35 1 InChI=1S/C32H52O3/c1-20(2)22-11-16-32(19-33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(35-21(3)34)28(4,5)24(29)12-15-31(25,30)8/h22-27,33H,1,9-19H2,2-8H3/t22-,23+,24-,25+,26-,27+,29-,30+,31+,32+/m0/s1 XUDTWJGGQFHXCR-VFUWXHBOSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)C)C(=C)C NPC471901 3-O-Acetyl-Lupeolic Acid (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid CHEMBL3289106 90644331 NPC471901 C32H50O4 498.37 2.7286 4.54 11.202 4 1 63.6 12 5 36 1 InChI=1S/C32H50O4/c1-19(2)21-11-14-28(4)17-18-30(6)22(26(21)28)9-10-23-29(5)15-13-25(36-20(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21-,22+,23+,24+,25-,26+,28+,29+,30+,31+,32+/m0/s1 DULLEXJVWYWBKQ-VDHVTXALSA-N CC(=O)O[C@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C NPC270312 3-O-Acetylnorcaesalpinin A [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate CHEMBL465810 11248550 UNPD107177 NPC270312 C25H32O9 476.2 0.0231 3.22 2.173 8 1 129.34 13 4 34 0 InChI=1S/C25H32O9/c1-12(26)32-20-21(33-13(2)27)23(4,5)25(30)9-7-15-17(24(25,6)22(20)34-14(3)28)11-18-16(19(15)29)8-10-31-18/h8,10,15,17,20-22,30H,7,9,11H2,1-6H3/t15-,17+,20+,21-,22+,24+,25-/m1/s1 SJZIFWGVHGVKAH-AVZLBZSXSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@@H](OC(=O)C)C([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=O)[C@@H]1CC2)O)(C)C NPC110385 3'o-Acetylplatycodin D [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3-acetyloxy-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1641861 46173910 UNPD18391 17516 NPC110385 C59H94O29 1266.59 -7.5007 4.76 -1.23 29 16 459.35 40 10 88 3 InChI=1S/C59H94O29/c1-24-41(84-47-40(74)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)39(73)44(82-25(2)64)50(81-24)86-43-35(69)29(66)18-79-49(43)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+,59+/m0/s1 CNHZRRBWLMSLDX-WNHLAMKZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC101399 3-O-Alpha-L-(2\\",3\\"-Di-E-P-Coumaroyl)Rhamnoside [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1075910 6451113 UNPD40743 NPC101399 C39H32O14 724.18 -3.3918 4.21 5.437 8 6 218.74 18 6 53 3 InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7+/t20-,33-,36+,38+,39-/m0/s1 HKZIBACORRUGAC-FIFPDCARSA-N Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC89127 3-O-Alpha-L-Rhamnopyranosyl(1->6)-2''-O-Acetyl-Beta-D-Glucopyranoside [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate CHEMBL446488 9809744 ZINC000049823108 497 NPC89127 C29H32O17 652.16 -5.7599 2.78 -0.877 12 9 271.59 19 5 46 2 InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(42-9)41-8-17-20(36)23(39)27(43-10(2)30)29(45-17)46-26-21(37)18-15(34)6-12(31)7-16(18)44-25(26)11-3-4-13(32)14(33)5-11/h3-7,9,17,19-20,22-24,27-29,31-36,38-40H,8H2,1-2H3/t9-,17+,19-,20+,22+,23-,24+,27+,28+,29-/m0/s1 OTLZRRUHHNDQIU-AMJYKMBKSA-N CC(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O NPC50305 3-O-Beta-D-Fucopyranosylperiplogenin 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL400876 44445807 UNPD36569 NPC50305 C29H44O9 536.3 -1.7185 3.66 1.737 9 5 145.91 11 6 38 0 InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,22+,23+,24-,25+,26-,27-,28+,29+/m1/s1 RAWRNCRYFFPACC-PSFZZMHHSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O NPC40749 3-O-Beta-D-Glucopyranosyl-(1->4)-6-Deoxy-Beta-D-Allopyranosyl-17Beta-Hydroxyuzarigenin 3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL2023571 57382394 UNPD212151 NPC40749 C35H54O14 698.35 -3.6406 3.77 0.796 14 8 225.06 17 7 49 2 InChI=1S/C35H54O14/c1-16-29(49-31-27(41)25(39)24(38)22(14-36)48-31)26(40)28(42)30(46-16)47-19-6-8-32(2)17(12-19)4-5-21-20(32)7-9-33(3)34(43,10-11-35(21,33)44)18-13-23(37)45-15-18/h13,16-17,19-22,24-31,36,38-44H,4-12,14-15H2,1-3H3/t16-,17+,19+,20+,21-,22-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,35+/m1/s1 VPNJMCHIPMXNPB-STPQEREJSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@]3(O)C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC236973 3-O-Beta-Dglucopyranosyl-(1->4)-6-Deoxy-Beta-D-Allopyranosyluzarigenin 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL2023572 57384108 UNPD55521 NPC236973 C35H54O13 682.36 -3.0263 3.88 1.743 13 7 204.83 16 7 48 2 InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19+,20-,21+,22-,23-,25-,26+,27+,28-,29-,30-,31+,32+,33+,34-,35+/m1/s1 OQZGLOBKVNEEPK-HSASYKPZSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC188234 3-O-Beta-D-Glucopyranosyl-(1->4)-Alpha-L-Rhamnopyranosylcannogenin (3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde CHEMBL399334 23642401 UNPD198242 NPC188234 C35H52O14 696.34 -3.8607 3.77 0.296 14 7 221.9 16 7 49 2 InChI=1S/C35H52O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,15-16,18-23,25-32,36,39-44H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-/m0/s1 HEPNJGVJOADIPJ-RCJHNZBJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O NPC148603 3-O-Beta-D-Glucopyranosyl(1->6)-Beta-D-Glucopyranosyl,28-O-[Alpha-L-Rhamnosyl(1->2)-Beta-D-Glucopyranosyl-16-Deoxybarringtogenol C (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol CHEMBL2311557 71574318 UNPD214839 NPC148603 C54H90O23 1106.59 -5.7129 4.87 2.086 23 15 377.29 35 9 77 3 InChI=1S/C54H90O23/c1-22-31(57)35(61)40(66)46(72-22)77-42-38(64)33(59)26(19-56)74-48(42)71-21-54-16-15-52(7)23(24(54)17-49(2,3)43(68)44(54)69)9-10-29-51(6)13-12-30(50(4,5)28(51)11-14-53(29,52)8)76-47-41(67)37(63)34(60)27(75-47)20-70-45-39(65)36(62)32(58)25(18-55)73-45/h9,22,24-48,55-69H,10-21H2,1-8H3/t22-,24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45+,46-,47-,48+,51-,52+,53+,54-/m0/s1 UTGSKQBHNKCVSB-HZCGOBDZSA-N OC[C@H]1O[C@@H](OC[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC([C@H]([C@@H]2O)O)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC87250 3-O-Beta-D-Quinovopyranosylperiplogenin 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL400356 23642400 UNPD79710 NPC87250 C29H44O9 536.3 -1.7185 3.66 1.737 9 5 145.91 11 6 38 0 InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,22-,23+,24-,25+,26-,27-,28+,29+/m1/s1 RAWRNCRYFFPACC-XQTOAQGXSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC17896 3-O-Beta-D-Quinovopyranosylstrophanthidin (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde CHEMBL249260 44445805 UNPD139641 NPC17896 C29H42O10 550.28 -2.5529 3.55 1.141 10 5 162.98 11 6 39 0 InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17+,18-,19+,20-,22-,23+,24-,25+,26-,27+,28+,29+/m1/s1 HULMNSIAKWANQO-IPCPLCPTSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O NPC158344 3-O-Beta-D-Xylopyranosylperiplogenin 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL249248 44445802 UNPD198243 NPC158344 C28H42O9 522.28 -1.7078 3.55 1.277 9 5 145.91 10 6 37 0 InChI=1S/C28H42O9/c1-25-7-3-16(37-24-23(32)22(31)20(29)14-36-24)12-27(25,33)9-5-19-18(25)4-8-26(2)17(6-10-28(19,26)34)15-11-21(30)35-13-15/h11,16-20,22-24,29,31-34H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26+,27-,28-/m0/s1 PJCAANBWOIEGPP-RWQXGAIOSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O NPC219085 3-O-Beta-D-Xylopyranosylstrophanthidin (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde CHEMBL249081 44445806 UNPD87970 NPC219085 C28H40O10 536.26 -2.5422 3.44 0.681 10 5 162.98 10 6 38 0 InChI=1S/C28H40O10/c1-25-6-3-18-19(28(25,35)9-5-17(25)15-10-21(31)36-12-15)4-8-27(34)11-16(2-7-26(18,27)14-29)38-24-23(33)22(32)20(30)13-37-24/h10,14,16-20,22-24,30,32-35H,2-9,11-13H2,1H3/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,27-,28-/m0/s1 XMNREHIXCIWCGI-OIAVFDJJSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC5310 3'-O-Demethylactigenin (3R,4R)-3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one CHEMBL366800 384870 ZINC000003588981 NPC5310 C20H22O6 358.14 -0.9121 3 2.844 2 2 85.22 10 3 26 0 InChI=1S/C20H22O6/c1-24-18-6-4-12(10-19(18)25-2)7-14-11-26-20(23)15(14)8-13-3-5-16(21)17(22)9-13/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 FTDOXLKYCKOSHA-LSDHHAIUSA-N COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)O)O NPC226153 3''-O-Demethylmanassantin B 5-[(1R,2R)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-hydroxypropyl]-2-methoxyphenol CHEMBL3105549 73890953 UNPD223840 NPC226153 C40H46O11 702.3 -2.2343 4.65 5.726 3 3 134.53 23 6 51 2 InChI=1S/C40H46O11/c1-21-22(2)40(28-11-15-33(35(19-28)46-7)50-24(4)38(43)26-9-13-31-36(17-26)48-20-47-31)51-39(21)27-10-14-32(34(18-27)45-6)49-23(3)37(42)25-8-12-30(44-5)29(41)16-25/h8-19,21-24,37-43H,20H2,1-7H3/t21-,22-,23-,24-,37+,38+,39+,40+/m1/s1 XERBFZDXUVVXOL-NPIUFYBCSA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)O)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C NPC471823 3'''-O-Demethyltoddalin A [(2S)-1-(5,7-dimethoxy-2-oxochromen-6-yl)-3-hydroxy-3-methylbutan-2-yl] (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate CHEMBL3235990 90655366 NPC471823 C32H36O14 644.21 -1.7353 3.44 1.523 9 6 218.74 22 4 46 2 InChI=1S/C32H36O14/c1-31(2,40)25(12-18-22(42-3)13-23-17(29(18)43-4)7-10-27(37)44-23)46-30(39)32(41)14-21(35)28(38)24(15-32)45-26(36)9-6-16-5-8-19(33)20(34)11-16/h5-11,13,21,24-25,28,33-35,38,40-41H,12,14-15H2,1-4H3/b9-6+/t21-,24-,25+,28-,32+/m1/s1 CUNNJWDUTDVNSE-ASGIRPLNSA-N COc1cc2oc(=O)ccc2c(c1C[C@@H](C(O)(C)C)OC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O)OC NPC471883 3-O-Feruloyl-1,2,6,-O-Triacetyl Sucrose [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL3262772 90676541 NPC471883 C27H34O17 630.18 -3.3635 2.56 -0.812 15 6 254.27 24 3 44 3 InChI=1S/C27H34O17/c1-12(29)38-10-19-21(35)23(37)24(40-14(3)31)26(41-19)44-27(11-39-13(2)30)25(22(36)18(9-28)43-27)42-20(34)7-5-15-4-6-16(32)17(33)8-15/h4-8,18-19,21-26,28,32-33,35-37H,9-11H2,1-3H3/b7-5+/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1 GPRGICKQIUUCOG-DCSFWXSNSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)O)O NPC239943 3-O-Galloylshikimic Acid (3R,4R,5R)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexene-1-carboxylic acid CHEMBL289369 460897 UNPD30455 NPC239943 C14H14O9 326.06 -2.449 2.01 -0.701 6 6 164.75 10 2 23 1 InChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-3,9-10,12,15-19H,4H2,(H,20,21)/t9-,10-,12-/m1/s1 NTNQTAISNHFKRA-CKYFFXLPSA-N O[C@@H]1C=C(C[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O NPC16435 3'-O-Methyl Epicatechin (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL2297044 11420256 UNPD101462 1600 NPC16435 C16H16O6 304.09 -2.0855 2.56 0.496 1 4 99.38 7 3 22 0 InChI=1S/C16H16O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-6,13,16-20H,7H2,1H3/t13-,16-/m1/s1 NJHJXXLBWQXMRO-CZUORRHYSA-N COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O NPC45849 3'-O-Methyl-5'-Hydroxydiplacone (2S)-2-(3,4-dihydroxy-5-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL463675 24824762 UNPD34482 NPC45849 C26H30O7 454.2 0.7831 3.55 3.211 1 4 116.45 15 3 33 0 InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-9-17-18(27)12-22-24(25(17)30)19(28)13-21(33-22)16-10-20(29)26(31)23(11-16)32-4/h6,8,10-12,21,27,29-31H,5,7,9,13H2,1-4H3/b15-8+/t21-/m0/s1 UKCODVXNYJFPIN-OMKLEDIQSA-N COc1cc(cc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O NPC209614 3'-O-Methyl-5'-Methoxydiplacone (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL463842 24854123 UNPD183649 NPC209614 C27H32O7 468.21 1.1916 3.66 3.301 1 3 105.45 16 3 34 0 InChI=1S/C27H32O7/c1-15(2)7-6-8-16(3)9-10-18-19(28)13-22-25(26(18)30)20(29)14-21(34-22)17-11-23(32-4)27(31)24(12-17)33-5/h7,9,11-13,21,28,30-31H,6,8,10,14H2,1-5H3/b16-9+/t21-/m0/s1 UPBJEHBYZUPVDF-JUALLIRVSA-N COc1cc(cc(c1O)OC)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O NPC53906 3'-O-Methylbatatasin Iii 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol CHEMBL477124 442711 ZINC000001531712 14147 NPC53906 C16H18O3 258.13 -0.4391 2.89 4.258 0 1 38.69 8 2 19 0 InChI=1S/C16H18O3/c1-18-15-5-3-4-12(9-15)6-7-13-8-14(17)11-16(10-13)19-2/h3-5,8-11,17H,6-7H2,1-2H3 FDJURJXPMJANDW-UHFFFAOYSA-N COc1cccc(c1)CCc1cc(O)cc(c1)OC NPC287328 3'-O-Methyldiplacol (2R,3R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL459258 21607150 UNPD129587 NPC287328 C26H30O7 454.2 0.5912 3.55 3.41 2 4 116.45 15 3 33 0 InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-10-17-19(28)13-21-22(23(17)29)24(30)25(31)26(33-21)16-9-11-18(27)20(12-16)32-4/h6,8-9,11-13,25-29,31H,5,7,10H2,1-4H3/b15-8+/t25-,26+/m0/s1 YHOYRZLJSAAOGW-WFQOKMFZSA-N COc1cc(ccc1O)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C/C=C(/CCC=C(C)C)\C NPC195796 3'-O-Methyldiplacone (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL253152 14539951 UNPD86618 NPC195796 C26H30O6 438.2 1.2434 3.66 3.745 1 3 96.22 14 3 32 0 InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-18-20(28)13-24-25(26(18)30)21(29)14-22(32-24)17-9-11-19(27)23(12-17)31-4/h6,8-9,11-13,22,27-28,30H,5,7,10,14H2,1-4H3/b16-8+/t22-/m0/s1 PMKNILHJZILHLN-AGBQBWRISA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O NPC282496 3-O-Methylgigantol 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxyphenol CHEMBL525620 10108163 ZINC000034220903 27259 NPC282496 C17H20O4 288.14 -0.4909 2.89 3.603 0 1 47.92 10 2 21 0 InChI=1S/C17H20O4/c1-19-15-9-13(8-14(18)11-15)5-4-12-6-7-16(20-2)17(10-12)21-3/h6-11,18H,4-5H2,1-3H3 KXKMCMZHJBJGCT-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)OC)cc(c1)O NPC286342 3-O-Methylquercetin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one CHEMBL163316 5280681 ZINC000005998596 40916 NPC286342 C16H12O7 316.06 -2.7367 2.45 1.273 2 4 116.45 7 3 23 0 InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3 WEPBGSIAWZTEJR-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O NPC173837 3'-O-Methylquercetin3-O-Alpha-L-Rhamnopyranosyl(1->6)-2''-O-Acetyl-Beta-D-Glucopyranoside [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate CHEMBL499959 10032376 ZINC000049888855 27206 NPC173837 C30H34O17 666.18 -5.3514 2.89 -0.787 12 8 260.59 20 5 47 2 InChI=1S/C30H34O17/c1-10-20(35)23(38)25(40)29(43-10)42-9-18-21(36)24(39)28(44-11(2)31)30(46-18)47-27-22(37)19-15(34)7-13(32)8-17(19)45-26(27)12-4-5-14(33)16(6-12)41-3/h4-8,10,18,20-21,23-25,28-30,32-36,38-40H,9H2,1-3H3/t10-,18+,20-,21+,23+,24-,25+,28+,29+,30-/m0/s1 HVTVSIKZCOWXGV-HWXBTJPQSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1OC(=O)C)O)O)O NPC474964 3-Oximo-Olean-12-En-29-Oic Acid (2R,4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-hydroxyimino-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid CHEMBL490347 44566380 NPC474964 C30H47NO3 469.36 2.7414 4.32 8.688 2 2 69.89 10 5 34 1 InChI=1S/C30H47NO3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31-34)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22,34H,9-18H2,1-7H3,(H,32,33)/b31-23-/t20-,21-,22+,26+,27+,28-,29+,30+/m0/s1 RLZCOBFZPKISJW-MELGGVAUSA-N O/N=C\1/CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C NPC133253 3-Oxoanticopalic Acid (E)-5-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid CHEMBL2036467 13858184 UNPD52783 NPC133253 C20H30O3 318.22 2.4736 3.33 4.282 3 1 54.37 9 2 23 0 InChI=1S/C20H30O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-16H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,20+/m0/s1 HZIPQMQRBXJVNO-KSVKHWKZSA-N C/C(=C\C(=O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C NPC215831 3-Oxoeudesma-1,11(13)-Dieno-12,6Alpha-Lactone (3aS,5aS,9S,9aS,9bS)-5a,9-dimethyl-3-methylidene-3a,4,5,9,9a,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione CHEMBL1940084 325139 UNPD130929 NPC215831 C15H18O3 246.13 1.0123 2.78 1.792 3 0 43.37 2 3 18 0 InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7,9-10,12-13H,1,4,6H2,2-3H3/t9-,10+,12-,13+,15+/m1/s1 FMWJLZZXAZJJIY-OLNSGIQNSA-N O=C1C=C[C@]2([C@H]([C@@H]1C)[C@H]1OC(=O)C(=C)[C@@H]1CC2)C NPC100917 3-Oxofriedelan-28-Oic Acid (4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL517324 44593504 ZINC000040392966 NPC100917 C30H48O3 456.36 2.3357 4.43 10.119 3 1 54.37 9 5 33 1 InChI=1S/C30H48O3/c1-19-20(31)8-9-21-26(19,4)11-10-22-27(21,5)13-14-29(7)23-18-25(2,3)12-16-30(23,24(32)33)17-15-28(22,29)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23-,26+,27-,28+,29-,30-/m0/s1 QZNNDFPVPLYXIF-UDSWSONXSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C NPC280256 3-Oxoguai-4-Ene-11,12-Diol (5R,8S,8aS)-5-[(2R)-1,2-dihydroxypropan-2-yl]-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one CHEMBL1095575 46211177 UNPD37808 NPC280256 C15H24O3 252.17 0.3606 2.78 1.031 3 2 57.53 7 2 18 0 InChI=1S/C15H24O3/c1-9-4-5-11(15(3,18)8-16)6-13-10(2)14(17)7-12(9)13/h9,11-12,16,18H,4-8H2,1-3H3/t9-,11+,12-,15-/m0/s1 NLSBDWZKYCNOBY-LIBKGXAOSA-N OC[C@@]([C@@H]1CC[C@@H]([C@H]2C(=C(C)C(=O)C2)C1)C)(O)C NPC251779 3-Oxoolean-12-En-27-Oic Acid (4aR,6aR,6aR,6bR,8aR,12aR,14bR)-2,2,4a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-6a-carboxylic acid CHEMBL1081157 21594119 UNPD65059 NPC251779 C30H46O3 454.34 2.6995 4.43 9.262 3 1 54.37 9 5 33 1 InChI=1S/C30H46O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27+,28-,29+,30+/m0/s1 DQHMTWAVBRLUSK-FLYBRSFCSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C NPC263272 3-Oxoolean-12-En-29-Oic Acid (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid CHEMBL491702 9981416 UNPD138073 NPC263272 C30H46O3 454.34 2.6995 4.43 8.445 3 1 54.37 9 5 33 1 InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,26+,27+,28-,29+,30+/m0/s1 CGZZFWMLSVHLFZ-FUQFICMISA-N OC(=O)[C@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C NPC45224 3-P-O-Coumaroyl-1,2',6'-O-Triacetyl Sucrose [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3262775 14841107 UNPD40711 NPC45224 C27H34O16 614.18 -2.9032 2.67 -0.067 15 5 234.04 23 3 43 2 InChI=1S/C27H34O16/c1-13(29)37-11-19-21(34)23(36)24(39-15(3)31)26(40-19)43-27(12-38-14(2)30)25(22(35)18(10-28)42-27)41-20(33)9-6-16-4-7-17(32)8-5-16/h4-9,18-19,21-26,28,32,34-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1 IUWNEFXWBDZQHK-PZHMIARSSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)O)O NPC35288 3-P-O-Coumaroyl-1,3',6'-O-Triacetyl Sucrose [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3262774 21629983 UNPD189937 NPC35288 C27H34O16 614.18 -2.9032 2.67 -0.496 15 5 234.04 23 3 43 2 InChI=1S/C27H34O16/c1-13(29)37-11-19-21(34)24(39-15(3)31)23(36)26(40-19)43-27(12-38-14(2)30)25(22(35)18(10-28)42-27)41-20(33)9-6-16-4-7-17(32)8-5-16/h4-9,18-19,21-26,28,32,34-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23-,24+,25+,26-,27+/m1/s1 MTCNFFCDPXLWCX-HBDYSYHISA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)O NPC471881 3-P-O-Coumaroyl-1,4,6'-O-Triacetyl Sucrose [(2S,3S,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-2-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3262769 90676539 NPC471881 C27H34O16 614.18 -2.9032 2.67 -0.067 15 5 234.04 23 3 43 2 InChI=1S/C27H34O16/c1-13(29)37-11-19-21(34)22(35)23(36)26(40-19)43-27(12-38-14(2)30)25(24(39-15(3)31)18(10-28)42-27)41-20(33)9-6-16-4-7-17(32)8-5-16/h4-9,18-19,21-26,28,32,34-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22+,23-,24-,25+,26-,27+/m1/s1 JKZKIQWFVBPCHT-BTUCETIBSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1OC(=O)C)OC(=O)/C=C/c1ccc(cc1)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O NPC471882 3-P-O-Coumaroyl-1,4',6'-O-Triacetyl Sucrose [(2S,3S,4R,5R)-2-[(2R,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3262770 90676540 NPC471882 C27H34O16 614.18 -2.9032 2.67 -0.067 15 5 234.04 23 3 43 2 InChI=1S/C27H34O16/c1-13(29)37-11-19-24(39-15(3)31)22(35)23(36)26(40-19)43-27(12-38-14(2)30)25(21(34)18(10-28)42-27)41-20(33)9-6-16-4-7-17(32)8-5-16/h4-9,18-19,21-26,28,32,34-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23-,24-,25+,26-,27+/m1/s1 RXPCAYUGVCVMEX-FWAKUVGUSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)(COC(=O)C)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)OC(=O)C NPC173150 3-P-O-Coumaroyl-3',4',6'-O-Triacetyl Sucrose [(2S,3S,4R,5R)-2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3262771 71580473 UNPD212861 NPC173150 C27H34O16 614.18 -2.9032 2.67 -0.496 15 5 234.04 23 3 43 2 InChI=1S/C27H34O16/c1-13(30)37-11-19-23(38-14(2)31)24(39-15(3)32)22(36)26(40-19)43-27(12-29)25(21(35)18(10-28)42-27)41-20(34)9-6-16-4-7-17(33)8-5-16/h4-9,18-19,21-26,28-29,33,35-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23-,24-,25+,26-,27+/m1/s1 UZVXGFFYDMWFAY-FWAKUVGUSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)(CO)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)OC(=O)C)OC(=O)C NPC242136 3-Prenyl-4-Hydroxyacetophenone 1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone CHEMBL500601 442916 UNPD156714 NPC242136 C13H16O2 204.12 1.1632 2.67 2.805 1 1 37.3 7 1 15 0 InChI=1S/C13H16O2/c1-9(2)4-5-12-8-11(10(3)14)6-7-13(12)15/h4,6-8,15H,5H2,1-3H3 QJAPFSSVKIZTMR-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)C(=O)C)C NPC301217 3'-Prenylnaringenin 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one CHEMBL229671 5315396 ZINC000005195832 22895 NPC301217 C20H18O5 338.12 -0.0071 3.11 3.037 1 3 86.99 8 3 25 0 InChI=1S/C20H18O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-10,21-23H,4H2,1-2H3 PFQMUQWFRINBBG-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)C NPC471910 3'-Senecioyl-4'-Acetylkhellactone [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoate CHEMBL3290963 12315234 NPC471910 C21H22O7 386.14 1.8864 3 3.421 5 0 88.13 10 3 28 0 InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m0/s1 FNVCLGWRMXTDSM-PMACEKPBSA-N CC(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@H]1OC(=O)C=C(C)C)(C)C NPC196429 4-((1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-Dihydroxy-10,13-Dimethyl-3-((2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydro-2H-Pyran-2-Yloxy)-Hexadecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl)Furan-2(5H)-One 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL400878 44445808 UNPD138881 NPC196429 C29H44O9 536.3 -1.8525 3.66 1.828 9 5 145.91 11 6 38 0 InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-11-16-4-5-20-19(28(16,3)21(30)12-17)6-8-27(2)18(7-9-29(20,27)35)15-10-22(31)36-13-15/h10,14,16-21,23-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16+,17+,18+,19-,20+,21+,23-,24+,25+,26-,27+,28-,29-/m0/s1 JDRLOGIHAUBLRR-WFIZCESASA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)[C@H](O)C[C@@H](C2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC81641 4-((2S,3R)-3-(Hydroxymethyl)-5-((E)-Prop-1-Enyl)-2,3-Dihydrobenzofuran-2-Yl)Phenol 4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol CHEMBL2147418 71460125 UNPD203145 NPC81641 C18H18O3 282.13 -0.5123 3.11 4.33 1 2 49.69 6 3 21 0 InChI=1S/C18H18O3/c1-2-3-12-4-9-17-15(10-12)16(11-19)18(21-17)13-5-7-14(20)8-6-13/h2-10,16,18-20H,11H2,1H3/b3-2+/t16-,18+/m0/s1 OGRAMAAKQPETEE-TYZWSJGGSA-N C/C=C/c1ccc2c(c1)[C@H](CO)[C@H](O2)c1ccc(cc1)O NPC161108 4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline 4-(1,3-benzothiazol-2-yl)-2-methylaniline CHEMBL11825 384525 2228 NPC161108 C14H12N2S 240.07 0.4827 2.67 3.571 2 1 67.15 3 3 17 0 InChI=1S/C14H12N2S/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3 IDBCUMFOZBUJCL-UHFFFAOYSA-N Nc1ccc(cc1C)c1nc2c(s1)cccc2 NPC208094 4-(2-((1R,4As,8Ar)-3-Hydroxy-2-(Hydroxymethyl)-5,5,8A-Trimethyl-4-Oxo-1,4,4A,5,6,7,8,8A-Octahydronaphthalen-1-Yl)Vinyl)Furan-2(5H)-One 3-[(E)-2-[(1R,4aS,8aR)-3-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one CHEMBL1288124 52943704 UNPD79611 NPC208094 C20H26O5 346.18 0.4274 3.11 3.719 5 2 83.83 8 3 25 0 InChI=1S/C20H26O5/c1-19(2)7-4-8-20(3)14(6-5-12-9-15(22)25-11-12)13(10-21)16(23)17(24)18(19)20/h5-6,9,14,18,21,23H,4,7-8,10-11H2,1-3H3/b6-5+/t14-,18-,20+/m0/s1 QLKNGDIYYHROCC-CYVWLNIOSA-N OCC1=C(O)C(=O)[C@@H]2[C@]([C@H]1/C=C/C1=CC(=O)OC1)(C)CCCC2(C)C NPC95472 4-(2,3-Dihydroxy-3-Methylbutoxy)Furo[3,2-G]Chromen-7-One 4-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one CHEMBL1438253 483513 25387 NPC95472 C16H16O6 304.09 -0.4035 2.56 1.186 3 2 89.13 8 3 22 0 InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3 PEWFWDOPJISUOK-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2OCC(C(O)(C)C)O)cco1 NPC316301 4-(2,4,4-Trimethylpentan-2-Yl)Phenol 4-(2,4,4-trimethylpentan-2-yl)phenol CHEMBL259327 8814 NPC316301 C14H22O 206.17 2.4663 2.89 6.302 0 1 20.23 9 1 15 1 InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3 ISAVYTVYFVQUDY-UHFFFAOYSA-N CC(c1ccc(cc1)O)(CC(C)(C)C)C NPC470694 4-(2,4-Dimethylpent-3-En-2-Yl)-1,6,7-Trihydroxy-3-Methylxanthen-9-One 4-(2,4-dimethylpent-3-en-2-yl)-1,6,7-trihydroxy-3-methylxanthen-9-one CHEMBL218383 44419437 NPC470694 C21H22O5 354.15 1.3136 3.22 3.752 1 3 86.99 10 3 26 0 InChI=1S/C21H22O5/c1-10(2)9-21(4,5)18-11(3)6-15(24)17-19(25)12-7-13(22)14(23)8-16(12)26-20(17)18/h6-9,22-24H,1-5H3 BFCORSRKGHOBIS-UHFFFAOYSA-N CC(=CC(c1c(C)cc(c2c1oc1cc(O)c(cc1c2=O)O)O)(C)C)C NPC115627 4-(2-Amino-1-Hydroxyethyl)Benzene-1,2-Diol 4-(2-amino-1-hydroxyethyl)benzene-1,2-diol CHEMBL432 951 NPC115627 C8H11NO3 169.07 -2.1696 1.9 -0.46 2 4 86.71 6 1 12 0 InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2 SFLSHLFXELFNJZ-UHFFFAOYSA-N NCC(c1ccc(c(c1)O)O)O NPC225506 4-(2-Methylbut-3-En-2-Yl)-2-(3-Methylbut-2-Enyl)Phenol 4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)phenol CHEMBL251493 333664 UNPD30197 NPC225506 C16H22O 230.17 3.0388 3.11 5.525 0 1 20.23 9 1 17 1 InChI=1S/C16H22O/c1-6-16(4,5)14-9-10-15(17)13(11-14)8-7-12(2)3/h6-7,9-11,17H,1,8H2,2-5H3 VOZHPGWGKPWOGA-UHFFFAOYSA-N C=CC(c1ccc(c(c1)CC=C(C)C)O)(C)C NPC27323 4-(2-Methylbutan-2-Yl)Phenol 4-(2-methylbutan-2-yl)phenol CHEMBL195693 6643 NPC27323 C11H16O 164.12 0.7608 2.56 4.619 0 1 20.23 6 1 12 0 InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3 NRZWYNLTFLDQQX-UHFFFAOYSA-N CCC(c1ccc(cc1)O)(C)C NPC225464 4-(2-Phenylpropan-2-Yl)Phenol 4-(2-phenylpropan-2-yl)phenol CHEMBL194805 11742 NPC225464 C15H16O 212.12 0.4539 3 6.957 0 1 20.23 5 2 16 1 InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3 QBDSZLJBMIMQRS-UHFFFAOYSA-N Oc1ccc(cc1)C(c1ccccc1)(C)C NPC57490 4-(3,4,5-Trimethoxyphenethyl)-2-Methoxyphenol 2-methoxy-4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol CHEMBL216091 14353469 UNPD37991 NPC57490 C18H22O5 318.15 -0.5427 2.89 3.159 0 1 57.15 12 2 23 0 InChI=1S/C18H22O5/c1-20-15-9-12(7-8-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h7-11,19H,5-6H2,1-4H3 NRAJPMHEOBLUQC-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)O)cc(c1OC)OC NPC251855 4-(3,4-Dimethoxyphenethyl)-2,6-Dimethoxyphenol 4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenol CHEMBL219352 5315860 ZINC000015113682 30779 NPC251855 C18H22O5 318.15 -0.5427 2.89 3.159 0 1 57.15 12 2 23 0 InChI=1S/C18H22O5/c1-20-14-8-7-12(9-15(14)21-2)5-6-13-10-16(22-3)18(19)17(11-13)23-4/h7-11,19H,5-6H2,1-4H3 YUHRVKGYFHPWRI-UHFFFAOYSA-N COc1cc(CCc2cc(OC)c(c(c2)OC)O)ccc1OC NPC325292 4-(3-Hydroxybutyl)Phenol 4-(3-hydroxybutyl)phenol CHEMBL108014 97790 NPC325292 C10H14O2 166.1 -1.1453 2.34 2.2 1 2 40.46 6 1 12 0 InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3 SFUCGABQOMYVJW-UHFFFAOYSA-N CC(CCc1ccc(cc1)O)O NPC113495 4-(4-Hydroxy-Benzyl)-3-[2-(3-Hydroxy-Phenyl)-Ethyl]-5-Methoxy-Phenol 3-[2-(3-hydroxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol CHEMBL182906 11187204 ZINC000014811017 NPC113495 C22H22O4 350.15 -0.8517 3.44 5.309 0 3 69.92 10 3 26 1 InChI=1S/C22H22O4/c1-26-22-14-20(25)13-17(8-5-15-3-2-4-19(24)11-15)21(22)12-16-6-9-18(23)10-7-16/h2-4,6-7,9-11,13-14,23-25H,5,8,12H2,1H3 GSRRYHALFWAEMW-UHFFFAOYSA-N COc1cc(O)cc(c1Cc1ccc(cc1)O)CCc1cccc(c1)O NPC299367 4-(5-Penta-1,3-Diynylthiophen-2-Yl)But-3-Yn-1-Ol 4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-1-ol CHEMBL2252904 14890287 UNPD22704 NPC299367 C13H10OS 214.05 2.8107 2.67 3.133 1 1 48.47 2 1 15 0 InChI=1S/C13H10OS/c1-2-3-4-7-12-9-10-13(15-12)8-5-6-11-14/h9-10,14H,6,11H2,1H3 DGRYPUZVMYTRRW-UHFFFAOYSA-N OCCC#Cc1ccc(s1)C#CC#CC NPC36434 4(Alpha-L-Rhamnosyloxy)-Benzyl Isothiocyanate (2S,3R,4R,5R,6S)-2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxane-3,4,5-triol CHEMBL1223970 153557 UNPD149065 NPC36434 C14H17NO5S 311.08 -1.6555 2.23 2.359 5 3 123.6 8 2 21 0 InChI=1S/C14H17NO5S/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-15-7-21/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1 QAZIHHJTZPNRCM-CNJBRALLSA-N S=C=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC57051 4-(Dimethylamino)Benzaldehyde 4-(dimethylamino)benzaldehyde CHEMBL3188333 7479 NPC57051 C9H11NO 149.08 0.0254 2.23 2.046 2 0 20.31 4 1 11 0 InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 BGNGWHSBYQYVRX-UHFFFAOYSA-N O=Cc1ccc(cc1)N(C)C NPC471898 4,(23)-Dihydro-11-Keto-Roburic Acid 3-[(1S,2S,4aR,4bS,6aR,9R,10S,10aR,12aR)-1,4a,4b,6a,9,10-hexamethyl-12-oxo-2-propan-2-yl-3,4,5,6,7,8,9,10,10a,12a-decahydro-2H-chrysen-1-yl]propanoic acid CHEMBL3289103 90644337 NPC471898 C30H48O3 456.36 2.2679 4.43 10.077 3 1 54.37 13 4 33 1 InChI=1S/C30H48O3/c1-18(2)21-10-14-30(8)26(28(21,6)13-11-24(32)33)23(31)17-22-25-20(4)19(3)9-12-27(25,5)15-16-29(22,30)7/h17-21,25-26H,9-16H2,1-8H3,(H,32,33)/t19-,20+,21+,25+,26-,27-,28+,29-,30-/m1/s1 KMCRGXMZSJGANR-SAOXLNNDSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1C(=O)C=C1[C@@]2(C)CC[C@@]2([C@H]1[C@@H](C)[C@H](C)CC2)C)C)C(C)C NPC73532 4,2',4',6'-Tetrahydroxychalcone (E)-3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one CHEMBL338066 5280960 UNPD62967 3454 NPC73532 C15H12O5 272.07 -1.7439 2.56 2.23 1 4 97.99 7 2 20 0 InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ YQHMWTPYORBCMF-ZZXKWVIFSA-N Oc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1O)O NPC211120 4,2',4',6'-Tetramethoxychalcone (E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one CHEMBL32339 5378566 UNPD161989 NPC211120 C19H20O5 328.13 -0.1099 3 3.448 1 0 53.99 11 2 24 0 InChI=1S/C19H20O5/c1-21-14-8-5-13(6-9-14)7-10-16(20)19-17(23-3)11-15(22-2)12-18(19)24-4/h5-12H,1-4H3/b10-7+ JQNMAEHFTQBROH-JXMROGBWSA-N COc1ccc(cc1)/C=C/C(=O)c1c(OC)cc(cc1OC)OC NPC228346 4,4'-((1S,3Ar,4S,6Ar)-Hexahydrofuro[3,4-C]Furan-1,4-Diyl)Bis(2-Methoxyphenol) 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol CHEMBL260183 73399 ZINC000004098921 39004 NPC228346 C20H22O6 358.14 -2.0222 3 1.684 2 2 77.38 8 4 26 0 InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1 HGXBRUKMWQGOIE-AFHBHXEDSA-N COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O NPC128348 4,4'-Dihydroxy-2,6-Dimethoxydihydrochalcone 3-(4-hydroxy-2,6-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one CHEMBL400283 10424988 ZINC000014505475 NPC128348 C17H18O5 302.12 -1.1908 2.78 1.947 1 2 75.99 10 2 22 0 InChI=1S/C17H18O5/c1-21-16-9-13(19)10-17(22-2)14(16)7-8-15(20)11-3-5-12(18)6-4-11/h3-6,9-10,18-19H,7-8H2,1-2H3 WRSUVSOOJHAIRI-UHFFFAOYSA-N COc1cc(O)cc(c1CCC(=O)c1ccc(cc1)O)OC NPC17525 4,4'-Dihydroxychalcone (E)-1,3-bis(4-hydroxyphenyl)prop-2-en-1-one CHEMBL145927 5467477 UNPD158705 NPC17525 C15H12O3 240.08 -0.8233 2.78 3.298 1 2 57.53 5 2 18 0 InChI=1S/C15H12O3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10,16-17H/b10-3+ FZQLEXXZAVVCCA-XCVCLJGOSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)O NPC191462 4,4''-Dimethoxy-9,10,9'',10''-Tetrahydro-[1,3'']Biphenanthrenyl-2,7,2'',7''-Tetraol 3-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxy-9,10-dihydrophenanthrene-2,7-diol CHEMBL185178 14863073 ZINC000013378518 NPC191462 C30H26O6 482.17 -1.6952 4.1 4.56 0 4 99.38 9 6 36 0 InChI=1S/C30H26O6/c1-35-25-14-24(34)28(22-8-5-16-12-19(32)7-10-21(16)27(22)25)29-23(33)13-17-4-3-15-11-18(31)6-9-20(15)26(17)30(29)36-2/h6-7,9-14,31-34H,3-5,8H2,1-2H3 SRKMCQJMXFPIDU-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1CC2)O)c1c(O)cc2c(c1OC)c1ccc(cc1CC2)O NPC150592 4,5-Dibromopyrrole-2-Carbamide 4,5-dibromo-1H-pyrrole-2-carboxamide CHEMBL356164 14056555 UNPD119416 NPC150592 C5H4Br2N2O 265.87 0.5788 1.46 0.972 3 2 58.88 4 1 10 0 InChI=1S/C5H4Br2N2O/c6-2-1-3(5(8)10)9-4(2)7/h1,9H,(H2,8,10) VTWHNVAKXBNGFV-UHFFFAOYSA-N Brc1[nH]c(cc1Br)C(=O)N NPC206095 4,5-Dicaffeoylquinic Acid (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid CHEMBL177126 6474309 UNPD12489 41068 NPC206095 C25H24O12 516.13 -2.3865 2.89 1.085 8 7 211.28 16 3 37 1 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 UFCLZKMFXSILNL-RVXRWRFUSA-N O=C(O[C@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC157740 4,5-Dihydropiperlonguminine (E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide CHEMBL270619 12682184 UNPD28478 23041 NPC157740 C16H21NO3 275.15 0.6551 2.78 3.735 2 1 51.05 9 2 20 0 InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18)/b6-4+ CSGDXLXTJVRNEA-GQCTYLIASA-N CC(CN=C(/C=C/CCc1ccc2c(c1)OCO2)O)C NPC118154 4,5-Dimethoxy-11-Methyl-[1,3]Dioxolo[4,5-C]Acridin-6-One 4,5-dimethoxy-11-methyl-[1,3]dioxolo[4,5-c]acridin-6-one CHEMBL1876999 68433 ZINC000004098843 NPC118154 C17H15NO5 313.1 -0.5546 2.67 1.908 2 0 57.23 5 4 23 0 InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3 PEWWLIQAXYMMAN-UHFFFAOYSA-N COc1c(OC)c2OCOc2c2c1c(=O)c1c(n2C)cccc1 NPC168911 4,5-Dimethoxycanthin-6-One CHEMBL2386324 638215 ZINC000013482860 31668 NPC168911 C16H12N2O3 280.08 -1.1642 2.67 2.956 5 0 53.35 4 4 21 0 InChI=1S/C16H12N2O3/c1-20-14-12-13-10(7-8-17-12)9-5-3-4-6-11(9)18(13)16(19)15(14)21-2/h3-8H,1-2H3 ATONBUGCNDSBBC-UHFFFAOYSA-N COc1c(OC)c2nccc3c2n(c1=O)c1ccccc31 NPC9067 4',5-O-Didemethylcyclogalgravin (5R,6S)-5-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6-dihydronaphthalen-2-ol CHEMBL3290510 50900853 UNPD199907 NPC9067 C20H22O4 326.15 0.0219 3.22 3.991 0 2 58.92 9 3 24 0 InChI=1S/C20H22O4/c1-11-7-14-8-17(22)19(24-4)10-15(14)20(12(11)2)13-5-6-16(21)18(9-13)23-3/h5-10,12,20-22H,1-4H3/t12-,20-/m1/s1 HUMKWBMQEFNYGB-MPBGBICISA-N COc1cc(ccc1O)[C@H]1[C@H](C)C(=Cc2c1cc(OC)c(c2)O)C NPC287722 4,6,3',4'-Tetrahydroxy-2-Methoxybenzophenone (2,4-dihydroxy-6-methoxyphenyl)-(3,4-dihydroxyphenyl)methanone CHEMBL452764 10423558 ZINC000014639688 21109 NPC287722 C14H12O6 276.06 -2.1568 2.34 0.973 1 4 107.22 8 2 20 0 InChI=1S/C14H12O6/c1-20-12-6-8(15)5-11(18)13(12)14(19)7-2-3-9(16)10(17)4-7/h2-6,15-18H,1H3 MLVVZWQVFLLMQZ-UHFFFAOYSA-N COc1cc(O)cc(c1C(=O)c1ccc(c(c1)O)O)O NPC156092 4',6'-Dihydroxy-3',5'-Dimethyl-2'-Methoxychalcone (E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-phenylprop-2-en-1-one CHEMBL463095 10424762 ZINC000014779988 NPC156092 C18H18O4 298.12 0.4089 3 4.562 1 2 66.76 9 2 22 0 InChI=1S/C18H18O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+ TZEQDSMFACWASC-MDZDMXLPSA-N COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1C)O)C NPC223616 4',6-Dihydroxy-4-Methoxyisoaurone (3E)-6-hydroxy-3-[(4-hydroxyphenyl)methylidene]-4-methoxy-1-benzofuran-2-one CHEMBL1164845 46848332 UNPD154513 25986 NPC223616 C16H12O5 284.07 -0.7913 2.67 2.63 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-13-7-11(18)8-14-15(13)12(16(19)21-14)6-9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/b12-6+ RVZXSEMJMMVLJJ-WUXMJOGZSA-N COc1cc(O)cc2c1/C(=C\c1ccc(cc1)O)/C(=O)O2 NPC112596 4,6-Dimethoxy-2-[(8'z,11'z)-8',11',14'-Pentadecatriene]Resorcinol 4,6-dimethoxy-2-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol CHEMBL463022 643766 UNPD73056 NPC112596 C23H34O4 374.25 -0.3783 3.55 7.04 0 2 58.92 18 1 27 2 InChI=1S/C23H34O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h4,6-7,9-10,18,24-25H,1,5,8,11-17H2,2-3H3/b7-6-,10-9- PIAHTJGIQDTXBU-HZJYTTRNSA-N C=CC/C=C\C/C=C\CCCCCCCc1c(O)c(OC)cc(c1O)OC NPC191768 4,6-Dimethoxy-5-Prop-2-Enyl-1,3-Benzodioxole 4,6-dimethoxy-5-prop-2-enyl-1,3-benzodioxole CHEMBL506190 15699856 UNPD168398 NPC191768 C12H14O4 222.09 0.6224 2.34 1.831 0 0 36.92 6 2 16 0 InChI=1S/C12H14O4/c1-4-5-8-9(13-2)6-10-12(11(8)14-3)16-7-15-10/h4,6H,1,5,7H2,2-3H3 DLXIQKGNIITZEK-UHFFFAOYSA-N C=CCc1c(OC)cc2c(c1OC)OCO2 NPC234084 4,6-Dimethylpyran-2-One 4,6-dimethylpyran-2-one CHEMBL372284 12662 40515 NPC234084 C7H8O2 124.05 1.1769 2.01 1.046 2 0 26.3 2 1 9 0 InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3 IXYLIUKQQQXXON-UHFFFAOYSA-N Cc1cc(C)oc(=O)c1 NPC173996 4,7,7-Trimethylbicyclo[2.2.1]Heptan-3-One 4,7,7-trimethylbicyclo[2.2.1]heptan-3-one CHEMBL15768 2537 NPC173996 C10H16O 152.12 0.9693 2.45 2.127 1 0 17.07 3 2 11 0 InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 DSSYKIVIOFKYAU-UHFFFAOYSA-N O=C1CC2C(C1(C)CC2)(C)C NPC473313 4,7,8-Trihydroxy-2,3,3-Trimethyl-11-(3-Methylbut-2-Enyl)-2H-Furo[3,2-B]Xanthen-5-One 4,7,8-trihydroxy-2,3,3-trimethyl-11-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one CHEMBL399723 25028557 NPC473313 C23H24O6 396.16 0.8396 3.33 3.058 1 3 96.22 10 4 29 0 InChI=1S/C23H24O6/c1-10(2)6-7-12-21-17(20(27)18-22(12)28-11(3)23(18,4)5)19(26)13-8-14(24)15(25)9-16(13)29-21/h6,8-9,11,24-25,27H,7H2,1-5H3 PLLOTPLQTBKOBW-UHFFFAOYSA-N CC(=CCc1c2OC(C(c2c(c2c1oc1cc(O)c(cc1c2=O)O)O)(C)C)C)C NPC125449 4',7,8-Trihydroxyisoflavone 7,8-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CHEMBL242739 5466139 ZINC000006093399 NPC125449 C15H10O5 270.05 -2.0476 2.56 1.941 1 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-15-10(13(11)18)5-6-12(17)14(15)19/h1-7,16-17,19H BMZFZTMWBCFKSS-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2O)O NPC116632 4',7-Dimethoxy-5-Hydroxygenistein 5-hydroxy-7-methoxy-3-(4-methoxyphenyl)chromen-4-one CHEMBL464433 5386259 ZINC000006018481 6242 NPC116632 C17H14O5 298.08 -1.2306 2.78 2.55 1 1 64.99 6 3 22 0 InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-12(21-2)7-14(18)16(15)17(13)19/h3-9,18H,1-2H3 DQNLRFRBAWCJHQ-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)OC NPC105847 4,9-Dimethoxyphenanthrene-2,3,5-Triol 4,9-dimethoxyphenanthrene-2,3,5-triol CHEMBL254807 24762428 ZINC000028971873 27265 NPC105847 C16H14O5 286.08 -1.4845 2.67 1.512 0 3 79.15 7 3 21 0 InChI=1S/C16H14O5/c1-20-12-7-8-6-11(18)15(19)16(21-2)13(8)14-9(12)4-3-5-10(14)17/h3-7,17-19H,1-2H3 GSABLXRGQAKZDS-UHFFFAOYSA-N COc1cc2cc(O)c(c(c2c2c1cccc2O)OC)O NPC10286 4-[(1R)-1-Hydroxy-2-(Methylamino)Ethyl]Phenol 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol CHEMBL443893 854067 UNPD100703 29238 NPC10286 C9H13NO2 167.09 -1.2775 2.12 0.464 2 3 52.49 6 1 12 0 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 YRCWQPVGYLYSOX-VIFPVBQESA-N CNC[C@@H](c1ccc(cc1)O)O NPC290566 4-[(1R)-2-Amino-1-Hydroxyethyl]Phenol 4-[(1R)-2-amino-1-hydroxyethyl]phenol CHEMBL1160703 440266 UNPD60171 NPC290566 C8H11NO2 153.08 -1.7093 2.01 0.074 2 3 66.48 5 1 11 0 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 QHGUCRYDKWKLMG-QMMMGPOBSA-N NC[C@@H](c1ccc(cc1)O)O NPC178284 4-[(1S,2R)-1-Hydroxy-2-[2-Methoxy-4-[(E)-Prop-1-Enyl]Phenoxy]Propyl]-2-Methoxyphenol 4-[(1S,2R)-1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2-methoxyphenol CHEMBL1909926 904795 ZINC000000485801 NPC178284 C20H24O5 344.16 -0.3205 3.11 3.98 1 2 68.15 13 2 25 0 InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5-13,20-22H,1-4H3/b6-5+/t13-,20-/m1/s1 WCFYXOLUODJLKB-IDVZPQIDSA-N C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)C NPC106739 4-[(1S,2R,3R)-4-(1,3-Benzodioxol-5-Yl)-1-Hydroxy-2,3-Dimethylbutyl]-2-Methoxyphenol 4-[(1S,2R,3R)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL253433 44447179 UNPD52443 NPC106739 C20H24O5 344.16 -0.7375 3.11 3.81 1 2 68.15 11 3 25 0 InChI=1S/C20H24O5/c1-12(8-14-4-7-17-19(9-14)25-11-24-17)13(2)20(22)15-5-6-16(21)18(10-15)23-3/h4-7,9-10,12-13,20-22H,8,11H2,1-3H3/t12-,13-,20+/m1/s1 GSIZVLCQLAZSSP-IZDJOXEWSA-N COc1cc(ccc1O)[C@H]([C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C)O NPC273462 4-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-1,3,5-Trihydroxyxanthen-9-One 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trihydroxyxanthen-9-one CHEMBL482023 15127379 UNPD53922 NPC273462 C23H24O5 380.16 1.3108 3.44 3.906 1 3 86.99 11 3 28 0 InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19(26)20-21(27)16-8-5-9-17(24)22(16)28-23(15)20/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3/b14-10+ PCKHKINJZFNYEO-GXDHUFHOSA-N C/C(=C\Cc1c(O)cc(c2c1oc1c(O)cccc1c2=O)O)/CCC=C(C)C NPC136951 4-[(2'-O-Acetyl-Alpha-L-Rhamnosyloxy)Benzyl]Isothiocyanate [(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxan-3-yl] acetate CHEMBL1223891 46933086 UNPD20066 NPC136951 C16H19NO6S 353.09 -1.2764 2.34 2.67 6 2 129.67 10 2 24 0 InChI=1S/C16H19NO6S/c1-9-13(19)14(20)15(22-10(2)18)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15+,16-/m0/s1 NHFOSXIOFJJQTP-FSDJSFAOSA-N S=C=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O)O NPC51695 4-[(2R)-2-[(1R,3R,5S)-3,5-Dimethyl-2-Oxocyclohexyl]-2-Hydroxyethyl]Piperidine-2,6-Dione 4-[(2R)-2-[(1R,3R,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione CHEMBL1358722 6604199 UNPD141131 NPC51695 C15H23NO4 281.16 -1.1984 2.56 1.416 5 2 86.96 7 2 20 0 InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9+,11+,12+/m0/s1 YPHMISFOHDHNIV-LUTQBAROSA-N C[C@H]1C[C@@H](C)C(=O)[C@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O NPC169 4-[(2R)-2-Hydroxy-3-Methylbut-3-Enoxy]Furo[3,2-G]Chromen-7-One 4-[(2R)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one CHEMBL1870203 44144315 ZINC000003594419 29831 NPC169 C16H14O5 286.08 0.6166 2.67 1.55 2 1 68.9 6 3 21 0 InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m0/s1 BVMOMQJYQYBMKL-LBPRGKRZSA-N O=c1ccc2c(o1)cc1c(c2OC[C@@H](C(=C)C)O)cco1 NPC56214 4-[(2R,3S)-4-(4-Hydroxy-3-Methoxyphenyl)-2,3-Dimethylbutyl]Benzene-1,2-Diol 4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol CHEMBL400065 122821 ZINC000006036807 NPC56214 C19H24O4 316.17 -0.5235 3.11 5.148 0 3 69.92 12 2 23 1 InChI=1S/C19H24O4/c1-12(8-14-4-6-16(20)18(22)10-14)13(2)9-15-5-7-17(21)19(11-15)23-3/h4-7,10-13,20-22H,8-9H2,1-3H3/t12-,13+/m1/s1 QKHJBWUGXMKHAK-OLZOCXBDSA-N COc1cc(ccc1O)C[C@@H]([C@@H](Cc1ccc(c(c1)O)O)C)C NPC227217 4-[(2S,3R)-4-(3,4-Dimethoxyphenyl)-2,3-Dimethylbutyl]-2-Methoxyphenol 4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL323350 476859 UNPD54283 NPC227217 C21H28O4 344.2 0.2935 3.33 5.757 0 1 47.92 14 2 25 1 InChI=1S/C21H28O4/c1-14(10-16-6-8-18(22)20(12-16)24-4)15(2)11-17-7-9-19(23-3)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3/t14-,15+/m0/s1 NNYAKQAKXHZMKI-LSDHHAIUSA-N COc1cc(ccc1OC)C[C@H]([C@H](Cc1ccc(c(c1)OC)O)C)C NPC232275 4-[(2S,3S)-4-(3-Hydroxy-4-Methoxyphenyl)-2,3-Dimethylbutyl]-6-Methoxybenzene-1,3-Diol 4-[(2S,3S)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-6-methoxybenzene-1,3-diol CHEMBL363230 11290949 UNPD96796 NPC232275 C20H26O5 346.18 -0.5753 3.11 4.064 0 3 79.15 14 2 25 0 InChI=1S/C20H26O5/c1-12(7-14-5-6-19(24-3)17(22)9-14)13(2)8-15-10-20(25-4)18(23)11-16(15)21/h5-6,9-13,21-23H,7-8H2,1-4H3/t12-,13-/m0/s1 ZOOFDRPDTGLOSE-STQMWFEESA-N COc1ccc(cc1O)C[C@@H]([C@H](Cc1cc(OC)c(cc1O)O)C)C NPC278010 4-[(3,3-Dimethyloxiran-2-Yl)Methoxy]Furo[3,2-G]Chromen-7-One 4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one CHEMBL1510267 160544 NPC278010 C16H14O5 286.08 0.363 2.67 2.204 2 0 61.2 5 4 21 0 InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3 QTAGQHZOLRFCBU-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2OCC2OC2(C)C)cco1 NPC470811 4-[(3-Hydroxy-4,5-Dimethoxyphenyl)-(3,4,5-Trimethoxyphenyl)Methyl]-3-Methyloxolan-2-One 4-[(3-hydroxy-4,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one CHEMBL225260 44421674 NPC470811 C23H28O8 432.18 -0.8116 3.11 1.985 2 1 92.68 15 3 31 0 InChI=1S/C23H28O8/c1-12-15(11-31-23(12)25)20(13-7-16(24)21(29-5)17(8-13)26-2)14-9-18(27-3)22(30-6)19(10-14)28-4/h7-10,12,15,20,24H,11H2,1-6H3 AEHBVQHJSNELOD-UHFFFAOYSA-N COc1cc(cc(c1OC)O)C(C1COC(=O)C1C)c1cc(OC)c(c(c1)OC)OC NPC97004 4-[(3'-O-Acetyl-Alpha-L-Rhamnosyloxy)Benzyl]Isothiocyanate [(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[4-(isothiocyanatomethyl)phenoxy]-6-methyloxan-4-yl] acetate CHEMBL1223892 46932936 UNPD145547 NPC97004 C16H19NO6S 353.09 -1.2764 2.34 2.241 6 2 129.67 10 2 24 0 InChI=1S/C16H19NO6S/c1-9-13(19)15(22-10(2)18)14(20)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15+,16-/m0/s1 XPDXZQFSZGBCCC-FSDJSFAOSA-N S=C=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)C)O NPC54872 4-[(3R,5R)-3,5-Dihydroxy-7-(4-Hydroxy-3-Methoxyphenyl)Heptyl]Benzene-1,2-Diol 4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxy-3-methoxyphenyl)heptyl]benzene-1,2-diol CHEMBL464562 11142982 UNPD208526 NPC54872 C20H26O6 362.17 -3.1933 3 2.302 2 5 110.38 15 2 26 0 InChI=1S/C20H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,15-16,21-25H,2-3,6-7,12H2,1H3/t15-,16-/m1/s1 RIDWNCYOYKOUAC-HZPDHXFCSA-N COc1cc(CC[C@H](C[C@@H](CCc2ccc(c(c2)O)O)O)O)ccc1O NPC179002 4-[(3R,5R)-3,5-Dihydroxy-7-(4-Hydroxyphenyl)Heptyl]Benzene-1,2-Diol 4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol CHEMBL443638 636849 ZINC000013341036 NPC179002 C19H24O5 332.16 -3.1415 3 2.957 2 5 101.15 13 2 24 0 InChI=1S/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17-/m1/s1 XLTITIJKWVRJMS-IAGOWNOFSA-N O[C@@H](C[C@@H](CCc1ccc(c(c1)O)O)O)CCc1ccc(cc1)O NPC257430 4-[(3R,5S)-3,5-Dihydroxy-7-(4-Hydroxyphenyl)Heptyl]Benzene-1,2-Diol 4-[(3R,5S)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol CHEMBL1824567 53387510 ZINC000013341034 NPC257430 C19H24O5 332.16 -3.1415 3 2.957 2 5 101.15 13 2 24 0 InChI=1S/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17+/m0/s1 XLTITIJKWVRJMS-DLBZAZTESA-N O[C@H](C[C@@H](CCc1ccc(c(c1)O)O)O)CCc1ccc(cc1)O NPC164804 4-[(3S)-8,8-Dimethyl-3,4-Dihydro-2H-Pyrano[2,3-F]Chromen-3-Yl]Benzene-1,3-Diol 4-[(3S)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol CHEMBL1360535 44144325 UNPD34261 8492 NPC164804 C20H20O4 324.14 -0.1402 3.22 3.207 0 2 58.92 5 4 24 0 InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m1/s1 LBQIJVLKGVZRIW-CYBMUJFWSA-N Oc1ccc(c(c1)O)[C@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C NPC45040 4-[(4-Hydroxyphenyl)Methyl]Phenol 4-[(4-hydroxyphenyl)methyl]phenol CHEMBL138061 12111 ZINC000000136152 NPC45040 C13H12O2 200.08 -0.4644 2.67 3.825 0 2 40.46 4 2 15 0 InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2 PXKLMJQFEQBVLD-UHFFFAOYSA-N Oc1ccc(cc1)Cc1ccc(cc1)O NPC60538 4-[(6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinolin-1-Yl)Methyl]Phenol 4-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol CHEMBL510363 317405 15704 NPC60538 C18H21NO3 299.15 -0.7051 3 2.755 1 2 50.72 7 3 22 0 InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3 NKBBUUNAVOMVER-UHFFFAOYSA-N COc1cc2C(NCCc2cc1OC)Cc1ccc(cc1)O NPC185838 4-[(6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl]Phenol 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenol CHEMBL451722 98348 NPC185838 C19H23NO3 313.17 -0.1692 3.11 2.994 1 1 41.93 8 3 23 0 InChI=1S/C19H23NO3/c1-20-9-8-14-11-18(22-2)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17,21H,8-10H2,1-3H3 ZBKFZIUKXTWQTP-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN(C2Cc1ccc(cc1)O)C NPC475000 4-[(7-Methoxy-1,3-Benzodioxol-5-Yl)-(3,4,5-Trimethoxyphenyl)Methyl]-3-Methylideneoxolan-2-One 4-[(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methylideneoxolan-2-one CHEMBL491522 9867239 NPC475000 C23H24O8 428.15 -0.3851 3.11 2.249 2 0 81.68 11 4 31 0 InChI=1S/C23H24O8/c1-12-15(10-29-23(12)24)20(13-6-16(25-2)21(28-5)17(7-13)26-3)14-8-18(27-4)22-19(9-14)30-11-31-22/h6-9,15,20H,1,10-11H2,2-5H3 NXCYGTFQPAUJIS-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)C(C1COC(=O)C1=C)c1cc(OC)c2c(c1)OCO2 NPC71579 4-[(E)-2-(3,5-Dimethoxyphenyl)Ethenyl]-2-Methoxyphenol 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenol CHEMBL119576 5809575 UNPD93693 NPC71579 C17H18O4 286.12 -0.1479 2.89 3.819 0 1 47.92 9 2 21 0 InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-16(18)17(10-12)21-3/h4-11,18H,1-3H3/b5-4+ QEHTYBCDRGQJGN-SNAWJCMRSA-N COc1cc(/C=C/c2ccc(c(c2)OC)O)cc(c1)OC NPC270030 4-[(E)-2-(5-Methoxy-2,2-Dimethylchromen-7-Yl)Ethenyl]Phenol 4-[(E)-2-(5-methoxy-2,2-dimethylchromen-7-yl)ethenyl]phenol CHEMBL463404 10542828 UNPD39854 NPC270030 C20H20O3 308.14 0.8635 3.33 5.355 0 1 38.69 7 3 23 1 InChI=1S/C20H20O3/c1-20(2)11-10-17-18(22-3)12-15(13-19(17)23-20)5-4-14-6-8-16(21)9-7-14/h4-13,21H,1-3H3/b5-4+ FQMHTDGEFUNXNZ-SNAWJCMRSA-N COc1cc(/C=C/c2ccc(cc2)O)cc2c1C=CC(O2)(C)C NPC205034 4-[(E)-2-[(1R,4As,5R,6R,8Ar)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylidene-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-1-Yl]Ethenyl]-2H-Furan-5-One 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one CHEMBL361568 5708351 ZINC000003882527 NPC205034 C20H28O4 332.2 0.7174 3.22 3.836 4 2 66.76 7 3 24 0 InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1 XMJAJFVLHDIEHF-CRBRZBHVSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CCOC1=O)C NPC131587 4-[(E)-3-Hydroxyprop-1-Enyl]Benzene-1,2-Diol 4-[(E)-3-hydroxyprop-1-enyl]benzene-1,2-diol CHEMBL1321891 5282096 UNPD112387 NPC131587 C9H10O3 166.06 -0.9015 2.12 1.045 1 3 60.69 5 1 12 0 InChI=1S/C9H10O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-4,6,10-12H,5H2/b2-1+ ZCKDCRKBURQZPT-OWOJBTEDSA-N OC/C=C/c1ccc(c(c1)O)O NPC74478 4-[(E)-5-(4-Hydroxyphenoxy)Pent-3-En-1-Ynyl]-2-Methoxyphenol 4-[(E)-5-(4-hydroxyphenoxy)pent-3-en-1-ynyl]-2-methoxyphenol CHEMBL469716 11738011 ZINC000036376038 13838 NPC74478 C18H16O4 296.1 -0.0567 3 3.353 0 2 58.92 7 2 22 0 InChI=1S/C18H16O4/c1-21-18-13-14(6-11-17(18)20)5-3-2-4-12-22-16-9-7-15(19)8-10-16/h2,4,6-11,13,19-20H,12H2,1H3/b4-2+ CFTKDOICDIITEC-DUXPYHPUSA-N COc1cc(C#C/C=C/COc2ccc(cc2)O)ccc1O NPC79793 4-[(E,3R)-3-Hydroxy-7-(4-Hydroxyphenyl)Hept-6-Enyl]Benzene-1,2-Diol 4-[(E,3R)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol CHEMBL1269829 49831756 ZINC000064527818 NPC79793 C19H22O4 314.15 -1.6818 3.11 4.259 1 4 80.92 11 2 23 0 InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m1/s1 RECNHCLFPNYLCU-BCMPFUBYSA-N O[C@@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccc(cc1)O NPC55617 4-[(E,3R)-3-Hydroxy-7-Phenylhept-6-Enyl]Benzene-1,2-Diol 4-[(E,3R)-3-hydroxy-7-phenylhept-6-enyl]benzene-1,2-diol CHEMBL1270049 49831860 ZINC000015112771 NPC55617 C19H22O3 298.16 -1.2215 3.22 6.277 1 3 60.69 10 2 22 1 InChI=1S/C19H22O3/c20-17(9-5-4-8-15-6-2-1-3-7-15)12-10-16-11-13-18(21)19(22)14-16/h1-4,6-8,11,13-14,17,20-22H,5,9-10,12H2/b8-4+/t17-/m1/s1 OELWYQGRQUQQPD-IOMDMTNGSA-N O[C@@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccccc1 NPC147634 4-[(E,3S)-3-Hydroxy-7-(4-Hydroxyphenyl)Hept-6-Enyl]Benzene-1,2-Diol 4-[(E,3S)-3-hydroxy-7-(4-hydroxyphenyl)hept-6-enyl]benzene-1,2-diol CHEMBL1269828 49831709 ZINC000064503465 NPC147634 C19H22O4 314.15 -1.6818 3.11 4.259 1 4 80.92 11 2 23 0 InChI=1S/C19H22O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h1,3,5-6,8-10,12-13,16,20-23H,2,4,7,11H2/b3-1+/t16-/m0/s1 RECNHCLFPNYLCU-VQRJYJFOSA-N O[C@H](CCc1ccc(c(c1)O)O)CC/C=C/c1ccc(cc1)O NPC154899 4-[(E,3S,5S)-3-Hydroxy-5-Methoxy-7-Phenylhept-6-Enyl]Phenol 4-[(E,3S,5S)-3-hydroxy-5-methoxy-7-phenylhept-6-enyl]phenol CHEMBL478095 10519199 ZINC000014504352 NPC154899 C20H24O3 312.17 -1.119 3.33 6.355 2 2 49.69 11 2 23 1 InChI=1S/C20H24O3/c1-23-20(14-10-16-5-3-2-4-6-16)15-19(22)13-9-17-7-11-18(21)12-8-17/h2-8,10-12,14,19-22H,9,13,15H2,1H3/b14-10+/t19-,20+/m0/s1 NIRQKBHHMBICRP-JSOHEYHYSA-N CO[C@@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccccc1 NPC135464 4-[(E,3S,5S)-5-Ethoxy-3-Hydroxy-7-Phenylhept-6-Enyl]Phenol 4-[(E,3S,5S)-5-ethoxy-3-hydroxy-7-phenylhept-6-enyl]phenol CHEMBL450439 10544128 ZINC000014504364 NPC135464 C21H26O3 326.19 -0.8686 3.44 6.778 2 2 49.69 12 2 24 1 InChI=1S/C21H26O3/c1-2-24-21(15-11-17-6-4-3-5-7-17)16-20(23)14-10-18-8-12-19(22)13-9-18/h3-9,11-13,15,20-23H,2,10,14,16H2,1H3/b15-11+/t20-,21+/m0/s1 IADMDBFYOJAYAV-QZPPMBFNSA-N CCO[C@@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccccc1 NPC58427 4-[(Z)-2-(3,5-Dihydroxyphenyl)Ethenyl]Benzene-1,2-Diol 4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol CHEMBL1603409 6603962 28917 NPC58427 C14H12O4 244.07 -1.3734 2.56 2.691 0 4 80.92 6 2 18 0 InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1- CDRPUGZCRXZLFL-UPHRSURJSA-N Oc1cc(/C=C\c2ccc(c(c2)O)O)cc(c1)O NPC250769 4-[[(2R)-3,3-Dimethyloxiran-2-Yl]Methoxy]Furo[3,2-G]Chromen-7-One 4-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one CHEMBL1609439 928465 UNPD120863 NPC250769 C16H14O5 286.08 0.363 2.67 2.204 2 0 61.2 5 4 21 0 InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3/t13-/m1/s1 QTAGQHZOLRFCBU-CYBMUJFWSA-N O=c1ccc2c(o1)cc1c(c2OC[C@H]2OC2(C)C)cco1 NPC233526 4-[2-(3,4,5-Trimethoxyphenyl)Ethyl]Phenol 4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol CHEMBL313688 3084744 UNPD157907 11213 NPC233526 C17H20O4 288.14 -0.4909 2.89 3.814 0 1 47.92 10 2 21 0 InChI=1S/C17H20O4/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h6-11,18H,4-5H2,1-3H3 WYMYMRJMKNLHSF-UHFFFAOYSA-N COc1cc(CCc2ccc(cc2)O)cc(c1OC)OC NPC105727 4-[2-(3,5-Dihydroxyphenyl)Ethenyl]Benzene-1,2-Diol 4-[2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol CHEMBL1972346 4813 UNPD209828 NPC105727 C14H12O4 244.07 -1.3734 2.56 2.691 0 4 80.92 6 2 18 0 InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H CDRPUGZCRXZLFL-UHFFFAOYSA-N Oc1cc(C=Cc2ccc(c(c2)O)O)cc(c1)O NPC111492 4-[2,4-Dinitro-5-(2,4,6-Trimethylphenoxy)Anilino]Benzonitrile 4-[2,4-dinitro-5-(2,4,6-trimethylphenoxy)anilino]benzonitrile CHEMBL1173109 49777919 23103 NPC111492 C22H18N4O5 418.13 2.7064 2.89 7.114 2 1 131.33 11 3 31 1 InChI=1S/C22H18N4O5/c1-13-8-14(2)22(15(3)9-13)31-21-10-18(19(25(27)28)11-20(21)26(29)30)24-17-6-4-16(12-23)5-7-17/h4-11,24H,1-3H3 IQTVWGJWEJIBHJ-UHFFFAOYSA-N N#Cc1ccc(cc1)Nc1cc(Oc2c(C)cc(cc2C)C)c(cc1N(=O)=O)N(=O)=O NPC392 4-[2-[(1R,5R,8As)-5,8A-Dimethyl-2-Methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxymethyl]-3,4,4A,6,7,8-Hexahydro-1H-Naphthalen-1-Yl]Ethyl]-2H-Furan-5-One 4-[2-[(1R,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one CHEMBL1316546 24980083 15329 NPC392 C26H40O8 480.27 -0.7356 3.44 3.792 8 4 125.68 13 4 34 0 InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19?,20-,21+,22-,24-,25+,26+/m1/s1 YGCYRQKJYWQXHG-XWISJEPMSA-N OC[C@H]1O[C@@H](OC[C@]2(C)CCC[C@@]3(C2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC471505 4-[4-(1,3-Benzodioxol-5-Yl)-1-Methoxy-2,3-Dimethylbutyl]-2-Methoxyphenol 4-[4-(1,3-benzodioxol-5-yl)-1-methoxy-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL253432 44447178 NPC471505 C21H26O5 358.18 -0.329 3.22 4.329 1 1 57.15 12 3 26 0 InChI=1S/C21H26O5/c1-13(9-15-5-8-18-20(10-15)26-12-25-18)14(2)21(24-4)16-6-7-17(22)19(11-16)23-3/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3 GTPIPDMTEBZKCI-UHFFFAOYSA-N COC(C(C(Cc1ccc2c(c1)OCO2)C)C)c1ccc(c(c1)OC)O NPC296030 4-[5-(3-Hydroxypropyl)-1-Benzofuran-2-Yl]-3-Methoxyphenol 4-[5-(3-hydroxypropyl)-1-benzofuran-2-yl]-3-methoxyphenol CHEMBL2147415 14213209 UNPD70194 NPC296030 C18H18O4 298.12 -1.3405 3 3.284 1 2 62.83 8 3 22 0 InChI=1S/C18H18O4/c1-21-17-11-14(20)5-6-15(17)18-10-13-9-12(3-2-8-19)4-7-16(13)22-18/h4-7,9-11,19-20H,2-3,8H2,1H3 CLYYUOMSXIPPJS-UHFFFAOYSA-N OCCCc1ccc2c(c1)cc(o2)c1ccc(cc1OC)O NPC161155 4-{(4'-O-Acetyl-Alpha-L-Rhamnosyloxy)Benzyl}Isothiocyanate [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[4-(isothiocyanatomethyl)phenoxy]-2-methyloxan-3-yl] acetate CHEMBL260025 10291650 UNPD129425 NPC161155 C16H19NO6S 353.09 -1.2764 2.34 2.67 6 2 129.67 10 2 24 0 InChI=1S/C16H19NO6S/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3/t9-,13-,14+,15-,16-/m0/s1 WVUZLAMBBZISKM-QOYUQHOESA-N S=C=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C NPC151470 4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one 4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one CHEMBL609673 4425 NPC151470 C19H21NO4 327.15 -0.8484 3 0.612 3 2 70 4 5 24 0 InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 UZHSEJADLWPNLE-UHFFFAOYSA-N C=CCN1CCC23C4(C1Cc1c3c(OC2C(=O)CC4)c(cc1)O)O NPC105493 4-Acetoxy-2-Geranyl-5-Hydroxy-3-N-Pentylphenol [3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6-dihydroxy-2-pentylphenyl] acetate CHEMBL560417 44139611 UNPD199265 NPC105493 C23H34O4 374.25 1.3575 3.55 6.327 1 2 66.76 18 1 27 2 InChI=1S/C23H34O4/c1-6-7-8-12-20-19(14-13-17(4)11-9-10-16(2)3)21(25)15-22(26)23(20)27-18(5)24/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3/b17-13+ DZLSXQDQGMAPKJ-GHRIWEEISA-N CCCCCc1c(C/C=C(/CCC=C(C)C)\C)c(O)cc(c1OC(=O)C)O NPC119910 4-Acetyl-4-Demethyl-Podophyllotoxin [4-[(5R,5aR,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] acetate CHEMBL1778157 53359026 UNPD201685 NPC119910 C23H22O9 442.13 -1.53 3 1.48 4 1 109.75 9 5 32 0 InChI=1S/C23H22O9/c1-10(24)32-22-17(27-2)4-11(5-18(22)28-3)19-12-6-15-16(31-9-30-15)7-13(12)21(25)14-8-29-23(26)20(14)19/h4-7,14,19-21,25H,8-9H2,1-3H3/t14-,19+,20-,21-/m0/s1 FPGSRCHTAOFUND-MGNXDGSBSA-N COc1cc(cc(c1OC(=O)C)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O NPC470013 4Alpha,10Beta-Dihydroxy-5Alpha(H)-1,11(13)-Guaidien-8B,12-Olide (3aR,5S,8R,8aR,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,7,8a,9,9a-hexahydroazuleno[6,5-b]furan-2-one CHEMBL1644104 53317933 NPC470013 C15H20O4 264.14 0.0712 2.67 0.095 4 2 66.76 4 3 19 0 InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3/t9-,11-,12-,14-,15+/m1/s1 SKXYOUKPVUIPFP-SYZWTGEBSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1C(=CC[C@@]1(C)O)[C@@](C2)(C)O NPC469641 4Alpha,5Alpha,8Alpha,11Alphah-3-Oxoguai-1(10)-En-12,8-Olide-7Alpha-Diol (1S,3aR,8S,8aS,9aR)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione CHEMBL1095576 46886754 NPC469641 C15H20O3 248.14 0.5607 2.78 1.407 3 0 43.37 3 3 18 0 InChI=1S/C15H20O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h7,9-11,13H,4-6H2,1-3H3/t7-,9-,10-,11+,13+/m0/s1 JNXOQTZXOHWPCJ-AZRBTLBLSA-N C[C@@H]1C(=O)O[C@H]2[C@@H]1C[C@H]1[C@@H](C)CC(=O)C1=C(C2)C NPC469643 4Alpha,5Alpha,8Alpha,11Betah-3-Oxoguai-1(10)-En-12,8-Olide-7Beta-Diol (1S,3aR,8S,8aS,9aS)-1,5,8-trimethyl-1,3a,4,7,8,8a,9,9a-octahydroazuleno[6,5-b]furan-2,6-dione CHEMBL1095899 46886772 NPC469643 C15H20O3 248.14 0.5607 2.78 1.407 3 0 43.37 3 3 18 0 InChI=1S/C15H20O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h7,9-11,13H,4-6H2,1-3H3/t7-,9-,10-,11-,13+/m0/s1 JNXOQTZXOHWPCJ-LFUTUZGBSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1C[C@H]1[C@@H](C)CC(=O)C1=C(C2)C NPC146850 4Alpha,5Alphah-Guai-9,7(11)-Dien-12,8-Olide-1Alpha,8Alpha-Diol (3aR,5aS,8S,8aR)-3a,5a-dihydroxy-1,5,8-trimethyl-7,8,8a,9-tetrahydro-6H-azuleno[6,5-b]furan-2-one CHEMBL1095578 46211181 UNPD72725 NPC146850 C15H20O4 264.14 1.0159 2.67 0.48 4 2 66.76 5 3 19 0 InChI=1S/C15H20O4/c1-8-4-5-14(17)9(2)7-15(18)12(6-11(8)14)10(3)13(16)19-15/h7-8,11,17-18H,4-6H2,1-3H3/t8-,11+,14+,15+/m0/s1 SEOLELWZKNPODR-UYJAGUKBSA-N O=C1O[C@]2(C(=C1C)C[C@H]1[C@@](C(=C2)C)(O)CC[C@@H]1C)O NPC469993 4Alpha-Hydroxyfriedel-1-En-3-One (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydropicen-3-one CHEMBL1641916 50900325 NPC469993 C30H48O2 440.37 2.8171 4.54 11.344 2 1 37.3 9 5 32 1 InChI=1S/C30H48O2/c1-24(2)13-14-25(3)15-17-27(5)21-11-12-29(7)20(9-10-23(31)30(29,8)32)26(21,4)16-18-28(27,6)22(25)19-24/h9-10,20-22,32H,11-19H2,1-8H3/t20-,21-,22+,25+,26-,27+,28-,29-,30+/m0/s1 HVDFONKTLBTCGS-VAKVGTBTSA-N O=C1C=C[C@@H]2[C@]([C@]1(C)O)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C NPC293163 4-Amino-1H-Imidazole-5-Carboxamide 4-amino-1H-imidazole-5-carboxamide CHEMBL1610 9679 UNPD19022 NPC293163 C4H6N4O 126.05 -1.2519 1.35 0.25 5 4 98.78 3 1 9 0 InChI=1S/C4H6N4O/c5-3-2(4(6)9)7-1-8-3/h1H,5H2,(H2,6,9)(H,7,8) DVNYTAVYBRSTGK-UHFFFAOYSA-N Nc1c(nc[nH]1)C(=N)O NPC70201 4-Aminophenol 4-azaniumylphenolate CHEMBL1142 13283155;403 UNPD182132 NPC70201 C6H7NO 109.05 -1.2102 1.9 0.803 1 2 46.25 2 1 8 0 InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 PLIKAWJENQZMHA-UHFFFAOYSA-N Nc1ccc(cc1)O NPC107135 4-Azaniumylbenzenesulfonate 4-azaniumylbenzenesulfonate CHEMBL1566888 5232424;8479 ZINC000001530397 NPC107135 C6H7NO3S 173.01 -1.2914 1.57 -0.015 4 2 88.77 3 1 11 0 InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10) HVBSAKJJOYLTQU-UHFFFAOYSA-N Nc1ccc(cc1)S(=O)(=O)O NPC191283 4Beta,10Alpha-Dihydroxy-5Betah-Guai-7(11),8-Dien-12,8-Olide (5S,5aS,8S,8aS)-5,8-dihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydro-5aH-azuleno[6,5-b]furan-2-one CHEMBL2386505 71725778 UNPD223591 NPC191283 C15H20O4 264.14 0.2573 2.67 0.86 4 2 66.76 5 3 19 0 InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h7,10-11,17-18H,4-6H2,1-3H3/t10-,11-,14-,15+/m0/s1 SPLDFKJIFZMZQH-LWWSYDQCSA-N O=C1OC2=C[C@@](C)(O)[C@@H]3[C@H](CC2=C1C)[C@@](C)(O)CC3 NPC103560 4-Bromo-5-(Bromomethylene)Furan-2(5H)-One (5Z)-4-bromo-5-(bromomethylidene)furan-2-one CHEMBL1253219 10131246 UNPD84022 NPC103560 C5H2Br2O2 251.84 1.1222 1.57 2.312 2 0 26.3 2 1 9 0 InChI=1S/C5H2Br2O2/c6-2-4-3(7)1-5(8)9-4/h1-2H/b4-2- DPGLBHQUHFJRJS-RQOWECAXSA-N Br/C=C/1\OC(=O)C=C1Br NPC35734 4-Cholesten 3-One (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CHEMBL63243 91477 UNPD22790 NPC35734 C27H44O 384.34 2.211 4.32 10.511 1 0 17.07 10 4 28 1 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 NYOXRYYXRWJDKP-GYKMGIIDSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C NPC473347 4-Cinnamyl-4-Hydroxy-2,5-Dimethoxycyclohexa-2,5-Dienone 4-hydroxy-2,5-dimethoxy-4-[(E)-3-phenylprop-2-enyl]cyclohexa-2,5-dien-1-one CHEMBL402025 24761040 NPC473347 C17H18O4 286.12 -0.6471 2.89 4.556 4 1 55.76 8 2 21 0 InChI=1S/C17H18O4/c1-20-15-12-17(19,16(21-2)11-14(15)18)10-6-9-13-7-4-3-5-8-13/h3-9,11-12,19H,10H2,1-2H3/b9-6+ UJUNVNYVYMHQIS-RMKNXTFCSA-N COC1=CC(=O)C(=CC1(O)C/C=C/c1ccccc1)OC NPC130923 4-Cyclopentene-1,3-Dione cyclopent-4-ene-1,3-dione CHEMBL224231 70258 40638 NPC130923 C5H4O2 96.02 -0.2384 1.79 -0.611 2 0 34.14 0 1 7 0 InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2 MCFZBCCYOPSZLG-UHFFFAOYSA-N O=C1C=CC(=O)C1 NPC189730 4'-Demethoxy-3',4'-Methylenedioxyrocaglaol (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol CHEMBL2332223 10623340 UNPD21925 NPC189730 C26H24O7 448.15 -1.8799 3.55 5.077 2 2 86.61 8 6 33 1 InChI=1S/C26H24O7/c1-29-17-11-21(30-2)24-22(12-17)33-26(16-8-9-19-20(10-16)32-14-31-19)18(13-23(27)25(24,26)28)15-6-4-3-5-7-15/h3-12,18,23,27-28H,13-14H2,1-2H3/t18-,23+,25+,26-/m0/s1 ZPHNJERYFDKEMS-LHVBDCGNSA-N COc1cc2O[C@@]3([C@@](c2c(c1)OC)(O)[C@@H](C[C@H]3c1ccccc1)O)c1ccc2c(c1)OCO2 NPC30009 4'-Demethyldeoxypodophyllotoxin (5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one CHEMBL89905 160705 ZINC000003782246 5073 NPC30009 C21H20O7 384.12 -1.0772 3 1.77 2 1 83.45 6 5 28 0 InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1 RFDMNXDDRXVJTM-RQUSPXKASA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 NPC115624 4-Demethyl-Deoxypodophyllotoxin-4-O-Beta-D-Glucopyranoside (5R,5aR,8aR)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one CHEMBL1778163 12311205 ZINC000071341581 NPC115624 C27H30O12 546.17 -2.8241 3.11 0.662 7 4 162.6 12 6 39 0 InChI=1S/C27H30O12/c1-33-17-5-12(6-18(34-2)25(17)39-27-24(31)23(30)22(29)19(8-28)38-27)20-14-7-16-15(36-10-37-16)4-11(14)3-13-9-35-26(32)21(13)20/h4-7,13,19-24,27-31H,3,8-10H2,1-2H3/t13-,19+,20+,21-,22+,23-,24+,27-/m0/s1 QMXNRLBPHJPLKV-QNRBAVQLSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2[C@H]3C(=O)OC[C@@H]3Cc3c2cc2OCOc2c3)[C@@H]([C@H]([C@@H]1O)O)O NPC116759 4-Demethyl-Epipodophyllotoxin-7'-O-Beta-D-Glucopyranoside (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL1778161 159949 ZINC000071341083 NPC116759 C27H30O13 562.17 -3.656 3 -0.368 8 5 182.83 13 6 40 0 InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25+,27-/m0/s1 FOVRGQUEGRCWPD-BRLGUANISA-N OC[C@H]1O[C@@H](O[C@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC167815 4'-Demethylnobiletin 2-(4-hydroxy-3-methoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one CHEMBL225703 21593928 UNPD100454 NPC167815 C20H20O8 388.12 -1.2229 2.78 1.273 1 1 92.68 12 3 28 0 InChI=1S/C20H20O8/c1-23-14-8-10(6-7-11(14)21)13-9-12(22)15-16(24-2)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,21H,1-5H3 NHMZUDOXUOAEOH-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC NPC150943 4'-Demethylpodophyllotoxin (5R,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one CHEMBL28941 122667 ZINC000004098756 NPC150943 C21H20O8 400.12 -1.9091 2.89 0.74 3 2 103.68 7 5 29 0 InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19-/m0/s1 YVCVYCSAAZQOJI-BTINSWFASA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O NPC14294 4-Demethyl-Podophyllotoxin-7'-O-Beta-D-Glucopyranoside (5R,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL1778162 170385 ZINC000071340628 NPC14294 C27H30O13 562.17 -3.656 3 -0.368 8 5 182.83 13 6 40 0 InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25-,27-/m0/s1 FOVRGQUEGRCWPD-CZIVDZDDSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC73535 4''-Deoxy-3-Hydroxyterphenyllin 4-(2-hydroxy-3,6-dimethoxy-4-phenylphenyl)benzene-1,2-diol CHEMBL1795347 53262867 UNPD201573 NPC73535 C20H18O5 338.12 -1.4845 3.11 4.431 0 3 79.15 9 3 25 0 InChI=1S/C20H18O5/c1-24-17-11-14(12-6-4-3-5-7-12)20(25-2)19(23)18(17)13-8-9-15(21)16(22)10-13/h3-11,21-23H,1-2H3 QVPSTGJFYRHFSU-UHFFFAOYSA-N COc1cc(c2ccccc2)c(c(c1c1ccc(c(c1)O)O)O)OC NPC25111 4''-Deoxyterphenyllin 2-(4-hydroxyphenyl)-3,6-dimethoxy-5-phenylphenol CHEMBL1951870 57345621 UNPD142738 NPC25111 C20H18O4 322.12 -1.0242 3.22 4.965 0 2 58.92 8 3 24 0 InChI=1S/C20H18O4/c1-23-17-12-16(13-6-4-3-5-7-13)20(24-2)19(22)18(17)14-8-10-15(21)11-9-14/h3-12,21-22H,1-2H3 LVUGIAPKIURDNR-UHFFFAOYSA-N COc1cc(c2ccccc2)c(c(c1c1ccc(cc1)O)O)OC NPC301969 4-Epiisoinuviscolide (3aS,5aS,8S,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one CHEMBL1163771 46906382 UNPD10088 NPC301969 C15H20O3 248.14 0.906 2.78 1.628 3 1 46.53 3 3 18 0 InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11-,12-,13+,15+/m1/s1 APMKESKZWHNIDJ-NTASLKFISA-N CC1=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1CC[C@]2(C)O NPC37607 4-Epi-Isoinuviscolide (3aS,5aR,8S,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one CHEMBL1644107 53320574 ZINC000066100070 NPC37607 C15H20O3 248.14 0.906 2.78 1.628 3 1 46.53 3 3 18 0 InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1 APMKESKZWHNIDJ-PFFFPCNUSA-N CC1=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1CC[C@]2(C)O NPC284732 4-Epi-Malacitanolide [(3aR,4S,5aR,6R,9R,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate CHEMBL517009 44566534 UNPD73775 NPC284732 C20H26O8 394.16 -1.1046 2.78 -0.196 8 3 130.36 10 3 28 0 InChI=1S/C20H26O8/c1-9(12(23)8-22)18(25)27-13-6-20(3)14(24)5-4-11(7-21)16(20)17-15(13)10(2)19(26)28-17/h7,11-17,22-24H,1-2,4-6,8H2,3H3/t11-,12-,13-,14+,15+,16+,17-,20-/m0/s1 OZJAAHIGUMFSHY-SQFWDQPPSA-N OC[C@@H](C(=C)C(=O)O[C@H]1C[C@@]2(C)[C@H](O)CC[C@H]([C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)C=O)O NPC194857 4-Ethyl-3-Methyl-N-[2-[4-[(4-Methylcyclohexyl)Carbamoylsulfamoyl]Phenyl]Ethyl]-5-Oxo-2H-Pyrrole-1-Carboxamide 4-ethyl-3-methyl-N-[2-[4-[(4-methylcyclohexyl)carbamoylsulfamoyl]phenyl]ethyl]-5-oxo-2H-pyrrole-1-carboxamide CHEMBL149223 3476 NPC194857 C24H34N4O5S 490.22 0.2885 3 4.487 9 3 140.04 14 3 34 0 InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30) WIGIZIANZCJQQY-UHFFFAOYSA-N CCC1=C(C)CN(C1=O)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCC(CC1)C)O)O NPC80027 4-Ethylresorcinol 4-ethylbenzene-1,3-diol CHEMBL2332776 17927 ZINC000000404411 7476 NPC80027 C8H10O2 138.07 -0.6137 2.12 1.551 0 2 40.46 4 1 10 0 InChI=1S/C8H10O2/c1-2-6-3-4-7(9)5-8(6)10/h3-5,9-10H,2H2,1H3 VGMJYYDKPUPTID-UHFFFAOYSA-N CCc1ccc(cc1O)O NPC104560 4-Hydroxy-2-(2-((1R,4As,5R,6R,8As)-6-Hydroxy-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decahydronaphthalen-1-Yl)Ethyl)But-2-Enoic Acid (Z)-2-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxybut-2-enoic acid CHEMBL511768 44577209 ZINC000040394494 NPC104560 C20H32O5 352.22 -0.1708 3.11 3.057 5 4 97.99 12 2 25 0 InChI=1S/C20H32O5/c1-13-4-7-16-19(2,10-8-17(23)20(16,3)12-22)15(13)6-5-14(9-11-21)18(24)25/h9,15-17,21-23H,1,4-8,10-12H2,2-3H3,(H,24,25)/b14-9-/t15-,16+,17-,19+,20+/m1/s1 SSCXIOHKJCIXKI-KWKBPYNPSA-N OC/C=C(\C(=O)O)/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O NPC470908 4-Hydroxy-2-(2-Hydroxypropan-2-Yl)-9-((S)-1-Hydroxypropyl)-5-(2-Methylbutanoyl)-2H-Furo[2,3-F]Chromen-7(3H)-One 4-hydroxy-2-(2-hydroxypropan-2-yl)-9-[(1S)-1-hydroxypropyl]-5-(2-methylbutanoyl)-2,3-dihydrofuro[2,3-f]chromen-7-one CHEMBL2311548 11589499 NPC470908 C22H28O7 404.18 -1.3473 3.11 1.874 4 3 113.29 14 3 29 0 InChI=1S/C22H28O7/c1-6-10(3)18(25)17-19(26)12-8-14(22(4,5)27)28-20(12)16-11(13(23)7-2)9-15(24)29-21(16)17/h9-10,13-14,23,26-27H,6-8H2,1-5H3/t10?,13-,14?/m0/s1 SQQGGJWEISSOFM-AWAWDMARSA-N CCC(C(=O)c1c(O)c2CC(Oc2c2c1oc(=O)cc2[C@H](CC)O)C(O)(C)C)C NPC101670 4-Hydroxy-3,5-Dimethoxy-4-(2-Oxopropyl)Cyclohexa-2,5-Dien-1-One 4-hydroxy-3,5-dimethoxy-4-(2-oxopropyl)cyclohexa-2,5-dien-1-one CHEMBL477855 241783 ZINC000001681513 NPC101670 C11H14O5 226.08 -1.5031 2.12 -0.219 5 1 72.83 8 1 16 0 InChI=1S/C11H14O5/c1-7(12)6-11(14)9(15-2)4-8(13)5-10(11)16-3/h4-5,14H,6H2,1-3H3 KMNCHTPRXWQOIZ-UHFFFAOYSA-N COC1=CC(=O)C=C(C1(O)CC(=O)C)OC NPC226973 4'-Hydroxy-5,6,7,8-Tetramethoxyflavone 2-(4-hydroxyphenyl)-5,6,7,8-tetramethoxychromen-4-one CHEMBL479077 3010100 ZINC000014645384 NPC226973 C19H18O7 358.11 -1.1711 2.78 1.717 1 1 83.45 10 3 26 0 InChI=1S/C19H18O7/c1-22-15-14-12(21)9-13(10-5-7-11(20)8-6-10)26-16(14)18(24-3)19(25-4)17(15)23-2/h5-9,20H,1-4H3 IECRXMSGDFIOEY-UHFFFAOYSA-N COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc(cc1)O NPC219861 4-Hydroxy-6-(4-Hydroxyphenyl)-2-(2-Hydroxypropan-2-Yl)-9-(3-Methylbut-2-Enyl)Furo[3,2-G]Chromen-5-One 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-5-one CHEMBL559517 25209719 UNPD187226 NPC219861 C25H24O6 420.16 0.2698 3.55 3.826 2 3 100.13 11 4 31 0 InChI=1S/C25H24O6/c1-13(2)5-10-16-23-17(11-19(31-23)25(3,4)29)21(27)20-22(28)18(12-30-24(16)20)14-6-8-15(26)9-7-14/h5-9,11-12,26-27,29H,10H2,1-4H3 ZJPXKVGTXCAVOR-UHFFFAOYSA-N CC(=CCc1c2occ(c(=O)c2c(c2c1oc(c2)C(O)(C)C)O)c1ccc(cc1)O)C NPC6984 4-Hydroxyacetophenone 1-(4-hydroxyphenyl)ethanone CHEMBL201083 7469 ZINC000000330136 37603 NPC6984 C8H8O2 136.05 -0.7142 2.12 1.335 1 1 37.3 3 1 10 0 InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3 TXFPEBPIARQUIG-UHFFFAOYSA-N CC(=O)c1ccc(cc1)O NPC219913 4-Hydroxybenzaldehyde 4-hydroxybenzaldehyde CHEMBL14193 126 UNPD133174 39227 NPC219913 C7H6O2 122.04 -0.6527 2.01 1.484 1 1 37.3 2 1 9 0 InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N O=Cc1ccc(cc1)O NPC29601 4-Hydroxybenzylamine 4-(aminomethyl)phenol CHEMBL202519 97472 UNPD41918 9833 NPC29601 C7H9NO 123.07 -1.1986 2.01 0.746 1 2 46.25 3 1 9 0 InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2 RQJDUEKERVZLLU-UHFFFAOYSA-N NCc1ccc(cc1)O NPC141068 4-Hydroxycoumarins 4-hydroxychromen-2-one CHEMBL301141 54682930 ZINC000018154848 9942 NPC141068 C9H6O3 162.03 -0.2931 2.12 2.292 2 1 46.53 1 2 12 0 InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H VXIXUWQIVKSKSA-UHFFFAOYSA-N O=c1cc(O)c2c(o1)cccc2 NPC127676 4'-Hydroxydehydrokawain 6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-methoxypyran-2-one CHEMBL464111 10243535 ZINC000002386253 9973 NPC127676 C14H12O4 244.07 -0.2001 2.56 2.86 3 1 55.76 5 2 18 0 InChI=1S/C14H12O4/c1-17-13-8-12(18-14(16)9-13)7-4-10-2-5-11(15)6-3-10/h2-9,15H,1H3/b7-4+ VWYHYOYHRIWSJU-QPJJXVBHSA-N COc1cc(/C=C/c2ccc(cc2)O)oc(=O)c1 NPC156590 4-Hydroxyloncarpin (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL362378 5889042 ZINC000014557836 37936 NPC156590 C20H18O4 322.12 0.0845 3.22 4.164 1 2 66.76 7 3 24 0 InChI=1S/C20H18O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+ IQHPDUUSMBMDGN-WEVVVXLNSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)C=CC(O2)(C)C NPC175738 4-Hydroxypanduratin A [(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]-(2,4,6-trihydroxyphenyl)methanone CHEMBL210882 636530 UNPD176339 NPC175738 C25H28O4 392.2 0.7372 3.77 7.003 1 3 77.76 11 3 29 1 InChI=1S/C25H28O4/c1-15(2)9-11-19-16(3)10-12-20(17-7-5-4-6-8-17)23(19)25(29)24-21(27)13-18(26)14-22(24)28/h4-10,13-14,19-20,23,26-28H,11-12H2,1-3H3/t19-,20+,23-/m1/s1 AYPOOQWQTQIRFW-ZRCGQRJVSA-N CC(=CC[C@@H]1C(=CC[C@H]([C@@H]1C(=O)c1c(O)cc(cc1O)O)c1ccccc1)C)C NPC247976 4-Hydroxysaprothoquinone 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione CHEMBL453303 5325817 ZINC000013308602 NPC247976 C20H26O3 314.19 1.1233 3.33 5.078 3 1 54.37 11 2 23 1 InChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3 QJYXXTULLNTAEX-UHFFFAOYSA-N CC(C1=Cc2ccc(c(c2C(=O)C1=O)CCCC(O)(C)C)C)C NPC301323 4'-Hydroxywogonin 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one CHEMBL245712 5322078 ZINC000005998555 33255 NPC301323 C16H12O6 300.06 -1.9363 2.56 1.123 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-15-12(20)6-10(18)14-11(19)7-13(22-16(14)15)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 OEZZJTAJYYSQKM-UHFFFAOYSA-N COc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O NPC108456 4'-Isobutyrylhomoeriodictyol [4-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate CHEMBL490162 44576022 UNPD205947 NPC108456 C20H20O7 372.12 -0.7627 2.89 1.739 2 2 102.29 10 3 27 0 InChI=1S/C20H20O7/c1-10(2)20(24)27-15-5-4-11(6-17(15)25-3)16-9-14(23)19-13(22)7-12(21)8-18(19)26-16/h4-8,10,16,21-22H,9H2,1-3H3/t16-/m0/s1 IGCZWOGVHOOOEO-INIZCTEOSA-N COc1cc(ccc1OC(=O)C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC27723 4-Isothiocyanatobut-1-Ene 4-isothiocyanatobut-1-ene CHEMBL3593942 76922 UNPD40233 NPC27723 C5H7NS 113.03 0.4712 1.79 2.436 1 0 44.45 3 0 7 0 InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2 SKIHGKNFJKJXPX-UHFFFAOYSA-N C=CCCN=C=S NPC179686 4-Methoxy Ethyl Cinnamate ethyl (E)-3-(4-methoxyphenyl)prop-2-enoate CHEMBL95956 5281783 UNPD114105 35447 NPC179686 C12H14O3 206.09 0.5709 2.45 3.149 2 0 35.53 7 1 15 0 InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6+ DHNGCHLFKUPGPX-RMKNXTFCSA-N CCOC(=O)/C=C/c1ccc(cc1)OC NPC250476 4-Methoxy-1-Methylquinolin-2-One 4-methoxy-1-methylquinolin-2-one CHEMBL402069 182073 ZINC000003958177 14030 NPC250476 C11H11NO2 189.08 -0.67 2.34 2.224 3 0 29.54 3 2 14 0 InChI=1S/C11H11NO2/c1-12-9-6-4-3-5-8(9)10(14-2)7-11(12)13/h3-7H,1-2H3 SPBLFONLHXBBQE-UHFFFAOYSA-N COc1cc(=O)n(c2c1cccc2)C NPC26850 4-Methoxy-2-Phenylquinoline 4-methoxy-2-phenylquinoline CHEMBL279335 826247 UNPD31340 NPC26850 C16H13NO 235.1 -0.0518 3 5.566 1 0 22.12 3 3 18 1 InChI=1S/C16H13NO/c1-18-16-11-15(12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16/h2-11H,1H3 CVJHRDUVYHASOG-UHFFFAOYSA-N COc1cc(nc2c1cccc2)c1ccccc1 NPC228922 4-Methoxy-3,3',5-Trihydroxybibenzyl 5-[2-(3-hydroxy-4-methoxyphenyl)ethyl]benzene-1,3-diol CHEMBL110154 11459623 UNPD108163 NPC228922 C15H16O4 260.1 -1.3079 2.67 2.565 0 3 69.92 8 2 19 0 InChI=1S/C15H16O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3 XYWLGCOVGGWHHO-UHFFFAOYSA-N COc1ccc(cc1O)CCc1cc(O)cc(c1)O NPC2518 4-Methoxycinnamic Acid (E)-3-(4-methoxyphenyl)prop-2-enoic acid CHEMBL95770 699414 UNPD164936 37143 NPC2518 C10H10O3 178.06 0.0695 2.23 2.405 2 1 46.53 5 1 13 0 InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ AFDXODALSZRGIH-QPJJXVBHSA-N COc1ccc(cc1)/C=C/C(=O)O NPC67585 4-Methoxydalbergione 2-methoxy-5-(1-phenylprop-2-enyl)cyclohexa-2,5-diene-1,4-dione CHEMBL1554531 99926 NPC67585 C16H14O3 254.09 0.2064 2.89 4.381 3 0 43.37 5 2 19 0 InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3 RGSUZUQISVAJJF-UHFFFAOYSA-N COC1=CC(=O)C(=CC1=O)C(c1ccccc1)C=C NPC2771 4'-Methoxyflavone 2-(4-methoxyphenyl)chromen-4-one CHEMBL16312 77793 ZINC000000057689 NPC2771 C16H12O3 252.08 -0.5554 2.89 4.223 1 0 35.53 3 3 19 0 InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 OMICQBVLCVRFGN-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cccc2 NPC234639 4-Methoxyphenylacetic Acid 2-(4-methoxyphenyl)acetic acid CHEMBL1760597 7690 UNPD177586 NPC234639 C9H10O3 166.06 -0.2568 2.12 1.581 2 1 46.53 5 1 12 0 InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11) NRPFNQUDKRYCNX-UHFFFAOYSA-N COc1ccc(cc1)CC(=O)O NPC17170 4-Methylabyssinone V (2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL470249 6548074 ZINC000004716496 55 NPC17170 C26H30O5 422.21 2.3489 3.77 4.356 1 2 75.99 13 3 31 0 InChI=1S/C26H30O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-7,10-13,23,27-28H,8-9,14H2,1-5H3/t23-/m0/s1 JHEBMTRMMJXPTM-QHCPKHFHSA-N COc1c(CC=C(C)C)cc(cc1CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC100039 4-Methylbenzaldehyde 4-methylbenzaldehyde CHEMBL190927 7725 UNPD72585 33611 NPC100039 C8H8O 120.06 0.4496 2.23 3.403 1 0 17.07 2 1 9 0 InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3 FXLOVSHXALFLKQ-UHFFFAOYSA-N O=Cc1ccc(cc1)C NPC173991 4-Methylbenzene-1,2-Diamine 4-methylbenzene-1,2-diamine CHEMBL1319452 10332 UNPD76104 24086 NPC173991 C7H10N2 122.08 -0.8578 2.01 1.059 2 2 52.04 3 1 9 0 InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3 DGRGLKZMKWPMOH-UHFFFAOYSA-N Cc1ccc(c(c1)N)N NPC253423 4-Methylbenzoic Acid 4-methylbenzoic acid CHEMBL21708 7470 UNPD119358 38536 NPC253423 C8H8O2 136.05 0.4022 2.12 2.989 2 1 37.3 3 1 10 0 InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10) LPNBBFKOUUSUDB-UHFFFAOYSA-N OC(=O)c1ccc(cc1)C NPC123273 4-Nonylphenol 4-nonylphenol CHEMBL153062 1752 ZINC000001850497 NPC123273 C15H24O 220.18 -2.3626 3 6.919 0 1 20.23 10 1 16 1 InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3 IGFHQQFPSIBGKE-UHFFFAOYSA-N CCCCCCCCCc1ccc(cc1)O NPC127415 4-O-Beta-D-Glucopyranosyl-1,7-Dihydroxyxanthone 1,7-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one CHEMBL2436933 72375429 UNPD211025 NPC127415 C19H18O10 406.09 -3.5457 2.45 -0.494 6 6 166.14 9 4 29 1 InChI=1S/C19H18O10/c20-6-12-15(24)16(25)17(26)19(29-12)28-11-4-2-9(22)13-14(23)8-5-7(21)1-3-10(8)27-18(11)13/h1-5,12,15-17,19-22,24-26H,6H2/t12-,15-,16+,17-,19-/m1/s1 PSDBZYXVXTYMAQ-PITHAFQJSA-N OC[C@H]1O[C@@H](Oc2ccc(c3c2oc2ccc(cc2c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC475224 4'-O-Beta-D-Glucosyl-9-O-(6' '-Deoxysaccharosyl)Olivil (2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-4-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxymethyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL501388 21591949 NPC475224 C38H54O22 862.31 -7.6868 3.22 -3.01 18 13 346.06 31 6 60 3 InChI=1S/C38H54O22/c1-52-21-8-17(4-5-19(21)42)33-18(12-54-13-25-28(45)34(50)38(14-41,59-25)60-36-32(49)30(47)27(44)24(11-40)58-36)37(51,15-55-33)9-16-3-6-20(22(7-16)53-2)56-35-31(48)29(46)26(43)23(10-39)57-35/h3-8,18,23-36,39-51H,9-15H2,1-2H3/t18-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37-,38+/m1/s1 NVEGRZMDXHGAHQ-ZBBDYMFJSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@@]2(O)CO[C@@H]([C@H]2COC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC318325 4-Octylphenol 4-octylphenol CHEMBL195437 15730 NPC318325 C14H22O 206.17 -2.0746 2.89 6.35 0 1 20.23 9 1 15 1 InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 NTDQQZYCCIDJRK-UHFFFAOYSA-N CCCCCCCCc1ccc(cc1)O NPC304048 4-O-Demethylmanassantin B 4-[(1R,2R)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-hydroxypropyl]-2-methoxyphenol CHEMBL445601 10055535 UNPD217438 NPC304048 C40H46O11 702.3 -2.2343 4.65 5.726 3 3 134.53 23 6 51 2 InChI=1S/C40H46O11/c1-21-22(2)40(28-11-15-32(35(19-28)46-7)50-24(4)38(43)26-9-13-30-36(17-26)48-20-47-30)51-39(21)27-10-14-31(34(18-27)45-6)49-23(3)37(42)25-8-12-29(41)33(16-25)44-5/h8-19,21-24,37-43H,20H2,1-7H3/t21-,22-,23-,24-,37+,38+,39+,40+/m1/s1 WQSGIPAMJXWYGZ-NPIUFYBCSA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C NPC42464 4-O-Galloylchlorogenic Acid (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid CHEMBL458307 10929258 UNPD82919 NPC42464 C23H22O13 506.11 -3.2079 2.56 -0.054 8 8 231.51 16 3 36 1 InChI=1S/C23H22O13/c24-12-3-1-10(5-13(12)25)2-4-18(29)35-17-9-23(34,22(32)33)8-16(28)20(17)36-21(31)11-6-14(26)19(30)15(27)7-11/h1-7,16-17,20,24-28,30,34H,8-9H2,(H,32,33)/b4-2+/t16-,17-,20-,23+/m1/s1 JODSXMBDAMZIDL-HXYPBPKPSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC234333 4'-O-Me-Ent-Gallocatechin (2S,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL465620 10087345 UNPD82906 NPC234333 C16H16O7 320.09 -2.5458 2.45 -0.467 1 5 119.61 8 3 23 0 InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15+/m1/s1 ITDYPNOEEHONAH-HIFRSBDPSA-N COc1c(O)cc(cc1O)[C@@H]1Oc2cc(O)cc(c2C[C@H]1O)O NPC148757 4'-O-Methyl-8-Prenylnaringenin (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL556429 45272659 UNPD18508 41140 NPC148757 C21H22O5 354.15 0.4715 3.22 2.886 1 2 75.99 9 3 26 0 InChI=1S/C21H22O5/c1-12(2)4-9-15-16(22)10-17(23)20-18(24)11-19(26-21(15)20)13-5-7-14(25-3)8-6-13/h4-8,10,19,22-23H,9,11H2,1-3H3/t19-/m0/s1 CTFJUDTWKJHYNX-IBGZPJMESA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)O NPC282009 4'-O-Methyldiplacol (2R,3R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL2011402 24854124 UNPD162117 NPC282009 C26H30O7 454.2 0.5912 3.55 3.41 2 4 116.45 15 3 33 0 InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-10-17-18(27)13-21-22(23(17)29)24(30)25(31)26(33-21)16-9-11-20(32-4)19(28)12-16/h6,8-9,11-13,25-29,31H,5,7,10H2,1-4H3/b15-8+/t25-,26+/m0/s1 HXSRAKGAZOSYEH-WFQOKMFZSA-N COc1ccc(cc1O)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)C/C=C(/CCC=C(C)C)\C NPC278778 4'-O-Methyldiplacone (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL2011404 24854122 UNPD52196 NPC278778 C26H30O6 438.2 1.2434 3.66 3.745 1 3 96.22 14 3 32 0 InChI=1S/C26H30O6/c1-15(2)6-5-7-16(3)8-10-18-19(27)13-24-25(26(18)30)21(29)14-23(32-24)17-9-11-22(31-4)20(28)12-17/h6,8-9,11-13,23,27-28,30H,5,7,10,14H2,1-4H3/b16-8+/t23-/m0/s1 FVUVHWPNLPHERN-SICWBLJQSA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O NPC201959 4'-O-Methylnyasol 4-[(1Z,3R)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]phenol CHEMBL1078282 23626544 ZINC000014439526 NPC201959 C18H18O2 266.13 0.5323 3.22 6.149 0 1 29.46 7 2 20 1 InChI=1S/C18H18O2/c1-3-15(16-8-10-17(19)11-9-16)7-4-14-5-12-18(20-2)13-6-14/h3-13,15,19H,1H2,2H3/b7-4-/t15-/m1/s1 MTYGOTBQCBXZQD-IJVDHGTGSA-N C=C[C@@H](c1ccc(cc1)O)/C=C\c1ccc(cc1)OC NPC184136 4'-O-Methylscutellarein 5,6,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL3741397 11174076 ZINC000014813963 NPC184136 C16H12O6 300.06 -1.9363 2.56 1.981 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-9-4-2-8(3-5-9)12-6-10(17)14-13(22-12)7-11(18)15(19)16(14)20/h2-7,18-20H,1H3 XVMMEYCPXZYLAI-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O NPC476301 4-O-Rhamnosyl-7S,8R-7',8'-Erythro-Sismbrifolin (2S,3R,4R,5R,6S)-2-[4-[(2S,3R)-3-(hydroxymethyl)-7-methoxy-5-[(1R,2S)-1,2,3-trihydroxypropyl]-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol CHEMBL562877 45272229 NPC476301 C26H34O12 538.21 -4.2402 3 -0.954 8 7 187.76 19 4 38 1 InChI=1S/C26H34O12/c1-11-20(30)22(32)23(33)26(36-11)37-17-5-4-12(7-18(17)34-2)24-15(9-27)14-6-13(21(31)16(29)10-28)8-19(35-3)25(14)38-24/h4-8,11,15-16,20-24,26-33H,9-10H2,1-3H3/t11-,15-,16-,20-,21+,22+,23+,24+,26-/m0/s1 NQHFIYPUIVKCLI-KNJWWJHHSA-N OC[C@@H]([C@@H](c1cc2[C@H](CO)[C@H](Oc2c(c1)OC)c1ccc(c(c1)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC66789 4-Oxo-1H-Pyridine-3-Carboxylic Acid 4-oxo-1H-pyridine-3-carboxylic acid CHEMBL1610346 69113 UNPD102351 NPC66789 C6H5NO3 139.03 -1.3327 1.68 0.824 4 2 66.4 2 1 10 0 InChI=1S/C6H5NO3/c8-5-1-2-7-3-4(5)6(9)10/h1-3H,(H,7,8)(H,9,10) CHCUBGPSZDGABM-UHFFFAOYSA-N OC(=O)c1c[nH]ccc1=O NPC149545 4-Prop-2-Enoxychromen-2-One 4-prop-2-enoxychromen-2-one CHEMBL1957180 5133468 UNPD11260 NPC149545 C12H10O3 202.06 0.3882 2.45 3.228 2 0 35.53 3 2 15 0 InChI=1S/C12H10O3/c1-2-7-14-11-8-12(13)15-10-6-4-3-5-9(10)11/h2-6,8H,1,7H2 LWRKLYVFSHDLMU-UHFFFAOYSA-N C=CCOc1cc(=O)oc2c1cccc2 NPC69403 4-Propoxybenzoic Acid 4-propoxybenzoic acid CHEMBL112328 138500 UNPD165296 NPC69403 C10H12O3 180.08 -0.619 2.23 2.37 2 1 46.53 6 1 13 0 InChI=1S/C10H12O3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12) GDFUWFOCYZZGQU-UHFFFAOYSA-N CCCOc1ccc(cc1)C(=O)O NPC305603 5-(11'(S)-Hydroxy-8'-Heptadecaenyl)Resorcinol 5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol CHEMBL253132 23626633 UNPD198156 NPC305603 C23H38O3 362.28 -3.2186 3.66 7.696 1 3 60.69 19 1 26 2 InChI=1S/C23H38O3/c1-2-3-4-12-15-21(24)16-13-10-8-6-5-7-9-11-14-20-17-22(25)19-23(26)18-20/h10,13,17-19,21,24-26H,2-9,11-12,14-16H2,1H3/b13-10-/t21-/m0/s1 QKJHTDPOTJRZOH-DGDFFNOKSA-N CCCCCC[C@@H](C/C=C\CCCCCCCc1cc(O)cc(c1)O)O NPC61033 5-(12'(S)-Hydroxy-8',14'-Heptadecadienyl)Resorcinol 5-[(8Z,12S,14Z)-12-hydroxyheptadeca-8,14-dienyl]benzene-1,3-diol CHEMBL253133 23626635 UNPD198157 NPC61033 C23H36O3 360.27 -1.6312 3.66 7.18 1 3 60.69 18 1 26 2 InChI=1S/C23H36O3/c1-2-3-11-15-21(24)16-13-10-8-6-4-5-7-9-12-14-20-17-22(25)19-23(26)18-20/h3,8,10-11,17-19,21,24-26H,2,4-7,9,12-16H2,1H3/b10-8-,11-3-/t21-/m1/s1 VWQPNCPIVYGVMV-NYUKNHBNSA-N CC/C=C\C[C@H](CC/C=C\CCCCCCCc1cc(O)cc(c1)O)O NPC132345 5''-(2''''-Hydroxyphenyl)-Methyluvarinol (2S)-5-hydroxy-6,8-bis[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-2-phenyl-2,3-dihydrochromen-4-one CHEMBL1835970 56672279 UNPD204124 NPC132345 C43H36O7 664.25 -0.9102 5.42 9.736 1 5 127.45 14 7 50 1 InChI=1S/C43H36O7/c44-35-12-6-4-10-29(35)18-26-14-16-37(46)31(20-26)22-33-24-34(23-32-21-27(15-17-38(32)47)19-30-11-5-7-13-36(30)45)43-41(42(33)49)39(48)25-40(50-43)28-8-2-1-3-9-28/h1-17,20-21,24,40,44-47,49H,18-19,22-23,25H2/t40-/m0/s1 PTAOGUZRPGZTHF-FAIXQHPJSA-N O=C1C[C@H](Oc2c1c(O)c(cc2Cc1cc(ccc1O)Cc1ccccc1O)Cc1cc(ccc1O)Cc1ccccc1O)c1ccccc1 NPC20796 5-(3',3'-Dimethylallyloxy)-6,7-Methylendioxycoumarin 9-(3-methylbut-2-enoxy)-[1,3]dioxolo[4,5-g]chromen-6-one CHEMBL595800 46226618 UNPD3696 NPC20796 C15H14O5 274.08 1.381 2.56 2.291 1 0 53.99 5 3 20 0 InChI=1S/C15H14O5/c1-9(2)5-6-17-14-10-3-4-13(16)20-11(10)7-12-15(14)19-8-18-12/h3-5,7H,6,8H2,1-2H3 LVDCFTVFEPEBSA-UHFFFAOYSA-N CC(=CCOc1c2OCOc2cc2c1ccc(=O)o2)C NPC254625 5-(3,4-Dimethoxyphenethyl)-1,2,3-Trimethoxybenzene 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3-trimethoxybenzene CHEMBL307158 3086528 UNPD85664 NPC254625 C19H24O5 332.16 -0.1342 3 3.678 0 0 46.15 13 2 24 0 InChI=1S/C19H24O5/c1-20-15-9-8-13(10-16(15)21-2)6-7-14-11-17(22-3)19(24-5)18(12-14)23-4/h8-12H,6-7H2,1-5H3 XKKZNLRWNSUNBW-UHFFFAOYSA-N COc1ccc(cc1OC)CCc1cc(OC)c(c(c1)OC)OC NPC8981 5'-(3-Buten-1-Ynyl)-2,2'-Bithiophene 2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene CHEMBL2252901 70813 ZINC000001531095 2783 NPC8981 C12H8S2 216.01 2.4791 2.56 4.628 0 0 56.48 1 2 14 0 InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2 GWAIEOFEEWQORO-UHFFFAOYSA-N C=CC#Cc1ccc(s1)c1cccs1 NPC221077 5-(3-Methoxyphenethyl)-3-Methoxybenzene-1,2-Diol 3-methoxy-5-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diol CHEMBL216090 44418770 UNPD17776 NPC221077 C16H18O4 274.12 -0.8994 2.78 3.724 0 2 58.92 9 2 20 0 InChI=1S/C16H18O4/c1-19-13-5-3-4-11(8-13)6-7-12-9-14(17)16(18)15(10-12)20-2/h3-5,8-10,17-18H,6-7H2,1-2H3 DEMRUANQYFMYPI-UHFFFAOYSA-N COc1cccc(c1)CCc1cc(O)c(c(c1)OC)O NPC161659 5-(6-Aminopurin-9-Yl)-2-(Hydroxymethyl)Oxolan-3-Ol 5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol CHEMBL416340 636 NPC161659 C10H13N5O3 251.1 -2.0564 1.68 -1.208 8 3 119.31 5 3 18 0 InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13) OLXZPDWKRNYJJZ-UHFFFAOYSA-N OCC1OC(CC1O)n1cnc2c1ncnc2N NPC473413 5-(7-Hydroxy-Chroman-2-Yl)-3-(3-Methyl-But-2-Enyl)-Benzene-1,2-Diol 5-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-3-(3-methylbut-2-enyl)benzene-1,2-diol CHEMBL420310 44342137 NPC473413 C20H22O4 326.15 0.0664 3.22 3.869 0 3 69.92 8 3 24 0 InChI=1S/C20H22O4/c1-12(2)3-4-14-9-15(10-17(22)20(14)23)18-8-6-13-5-7-16(21)11-19(13)24-18/h3,5,7,9-11,18,21-23H,4,6,8H2,1-2H3 MSTNVJDHQJXVFI-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)C1CCc2c(O1)cc(cc2)O)C NPC222522 5-(8Z-Heptadecenyl)-1,3-Benzenediol 5-[(Z)-heptadec-8-enyl]benzene-1,3-diol CHEMBL462807 14235910 UNPD119255 NPC222522 C23H38O2 346.29 -2.9959 3.77 9.781 0 2 40.46 18 1 25 2 InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9- DQSWQRFGZIJUCI-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCc1cc(O)cc(c1)O NPC43525 5-(Gamma,Gamma-Dimethylallyl)-Oxyresveratrol 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-6-(3-methylbut-2-enyl)benzene-1,3-diol CHEMBL463126 11034312 UNPD173178 NPC43525 C19H20O4 312.14 0.504 3.11 3.521 0 4 80.92 10 2 23 0 InChI=1S/C19H20O4/c1-12(2)3-5-14-9-15(19(23)11-18(14)22)6-4-13-7-16(20)10-17(21)8-13/h3-4,6-11,20-23H,5H2,1-2H3/b6-4+ KYQWCQJWDVPXKY-GQCTYLIASA-N CC(=CCc1cc(/C=C/c2cc(O)cc(c2)O)c(cc1O)O)C NPC71002 5-(Heptadeca-8,11-Dienyl)Benzene-1,3-Diol 5-[(8Z,11Z)-heptadeca-8,11-dienyl]benzene-1,3-diol CHEMBL253004 14235913 ZINC000028972191 NPC71002 C23H36O2 344.27 -1.6017 3.77 9.454 0 2 40.46 17 1 25 2 InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h6-7,9-10,18-20,24-25H,2-5,8,11-17H2,1H3/b7-6-,10-9- LQLSZSURMCEKFF-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCc1cc(O)cc(c1)O NPC147030 5,10-Dimethoxy-2,2-Dimethylpyrano[3,2-G]Chromen-8-One 5,10-dimethoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one CHEMBL2334350 155148 ZINC000005762051 NPC147030 C16H16O5 288.1 1.0742 2.67 2.044 1 0 53.99 6 3 21 0 InChI=1S/C16H16O5/c1-16(2)8-7-10-12(18-3)9-5-6-11(17)20-13(9)15(19-4)14(10)21-16/h5-8H,1-4H3 QZUNAFWZEXJWGD-UHFFFAOYSA-N COc1c2C=CC(Oc2c(c2c1ccc(=O)o2)OC)(C)C NPC19687 5,4'dihydroxy-3,6,7,8,3'-Pentamethoxyflavone 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7,8-tetramethoxychromen-4-one CHEMBL59220 100625 UNPD103091 NPC19687 C20H20O9 404.11 -2.0233 2.67 0.994 2 2 112.91 13 3 29 0 InChI=1S/C20H20O9/c1-24-11-8-9(6-7-10(11)21)15-17(25-2)13(22)12-14(23)18(26-3)20(28-5)19(27-4)16(12)29-15/h6-8,21,23H,1-5H3 HCAGTMLWEWVIJA-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC NPC476238 5,4'-Dihydroxy-6-(3''-Methylbut-2''-Enyl)-2'''-(4'''-Hydroxy-4'''-Methylethyl)-3'''-Methoxydihydrofurano-[4''',5''';7,8]Isoflavone (8R,9R)-5-hydroxy-3-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-9-methoxy-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one CHEMBL557289 25195224 NPC476238 C26H28O7 452.18 0.1172 3.55 3.032 3 3 105.45 13 4 33 0 InChI=1S/C26H28O7/c1-13(2)6-11-16-20(28)18-21(29)17(14-7-9-15(27)10-8-14)12-32-23(18)19-22(16)33-25(24(19)31-5)26(3,4)30/h6-10,12,24-25,27-28,30H,11H2,1-5H3/t24-,25-/m1/s1 DTTYOIOSVDOSOG-JWQCQUIFSA-N CO[C@@H]1c2c(O[C@H]1C(O)(C)C)c(CC=C(C)C)c(c1c2occ(c1=O)c1ccc(cc1)O)O NPC473014 5,4'-Di-O-Methylsophoraflavanone G (2S)-7-hydroxy-2-(2-hydroxy-4-methoxyphenyl)-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one CHEMBL3600409 68103253 NPC473014 C27H32O6 452.22 1.3299 3.77 4.349 1 2 85.22 15 3 33 0 InChI=1S/C27H32O6/c1-15(2)7-8-17(16(3)4)11-20-22(29)13-25(32-6)26-23(30)14-24(33-27(20)26)19-10-9-18(31-5)12-21(19)28/h7,9-10,12-13,17,24,28-29H,3,8,11,14H2,1-2,4-6H3/t17?,24-/m0/s1 WGYZIUPQEBQQND-UCSBTNPJSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)OC)CC(C(=C)C)CC=C(C)C NPC138942 5,5'-Dipropylbiphenyl-2,2'-Diol 2-(2-hydroxy-5-propylphenyl)-4-propylphenol CHEMBL32362 5321851 ZINC000029227697 21058 NPC138942 C18H22O2 270.16 -1.2692 3.22 6.178 0 2 40.46 9 2 20 1 InChI=1S/C18H22O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h7-12,19-20H,3-6H2,1-2H3 OYAQUBKYAKSHOA-UHFFFAOYSA-N CCCc1ccc(c(c1)c1cc(CCC)ccc1O)O NPC300943 5,6,3'-Trihydroxy-3,7,4'-Trimethoxyflavone 5,6-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one CHEMBL1085428 442621 ZINC000000898955 16429 NPC300943 C18H16O8 360.08 -2.38 2.56 1.348 2 3 114.68 10 3 26 0 InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3 UQBUUCDVKDSHCE-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O NPC302408 5,6,7,3',4',5'-Hexamethoxyflavone 5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one CHEMBL370963 185670 ZINC000002566199 9508 NPC302408 C21H22O8 402.13 -0.8144 2.89 1.792 1 0 81.68 13 3 29 0 InChI=1S/C21H22O8/c1-23-15-7-11(8-16(24-2)19(15)26-4)13-9-12(22)18-14(29-13)10-17(25-3)20(27-5)21(18)28-6/h7-10H,1-6H3 DYDFNKUHYXHWFM-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC NPC216318 5,6,7,8-Tetrahydroxy-2-(4-Hydroxyphenyl)Chromen-4-One 5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL234338 96506 UNPD32949 NPC216318 C15H10O7 302.04 -2.8051 2.34 0.928 1 5 127.45 6 3 22 0 InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)9-5-8(17)10-11(18)12(19)13(20)14(21)15(10)22-9/h1-5,16,18-21H SPZXXUUDYMHBSG-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(c(c2O)O)O NPC124467 5,6,8,3',6'-Pentamethoxy Flavone 2-(2,5-dimethoxyphenyl)-5,6,8-trimethoxychromen-4-one CHEMBL498139 25022469 ZINC000040973638 NPC124467 C20H20O7 372.12 -0.7626 2.89 2.236 1 0 72.45 11 3 27 0 InChI=1S/C20H20O7/c1-22-11-6-7-14(23-2)12(8-11)15-9-13(21)18-19(26-5)16(24-3)10-17(25-4)20(18)27-15/h6-10H,1-5H3 CQPMEFLLFKGIJL-UHFFFAOYSA-N COc1ccc(c(c1)c1cc(=O)c2c(o1)c(OC)cc(c2OC)OC)OC NPC239134 5,6-Didehydro-O-Methylsugiol (4aS)-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one CHEMBL494660 11312990 UNPD26260 NPC239134 C21H28O2 312.21 1.446 3.55 5.752 1 0 26.3 8 3 23 1 InChI=1S/C21H28O2/c1-13(2)14-10-15-16(11-18(14)23-6)21(5)9-7-8-20(3,4)19(21)12-17(15)22/h10-13H,7-9H2,1-6H3/t21-/m1/s1 UOTMTFHWVAHDHO-OAQYLSRUSA-N COc1cc2c(cc1C(C)C)C(=O)C=C1[C@]2(C)CCCC1(C)C NPC287588 5,6-Dihydronitidine 2,3-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine CHEMBL487807 99641 ZINC000001557254 NPC287588 C21H19NO4 349.13 -0.2792 3.22 3.232 1 0 40.16 5 5 26 0 InChI=1S/C21H19NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-9H,10-11H2,1-3H3 MTVOSXTZNVKGIF-UHFFFAOYSA-N COc1cc2c(cc1OC)CN(c1c2ccc2c1cc1c(c2)OCO1)C NPC71334 5,6-Dihydroxy-2-(4-Hydroxyphenyl)-7,8-Dimethoxychromen-4-One 5,6-dihydroxy-2-(4-hydroxyphenyl)-7,8-dimethoxychromen-4-one CHEMBL478426 628895 UNPD168907 NPC71334 C17H14O7 330.07 -1.9881 2.56 1.108 1 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-16-14(21)13(20)12-10(19)7-11(24-15(12)17(16)23-2)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3 DAUMHRNXYGHXIC-UHFFFAOYSA-N COc1c(O)c(O)c2c(c1OC)oc(cc2=O)c1ccc(cc1)O NPC146792 5,6-Dihydroxy-2-(4-Hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL2312739 5320623 ZINC000033833335 17491 NPC146792 C21H20O11 448.1 -4.0917 2.56 -0.075 6 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c22-7-14-17(26)19(28)20(29)21(32-14)31-13-6-12-15(18(27)16(13)25)10(24)5-11(30-12)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21-/m1/s1 VUGRLRAUZWGZJP-IAAKTDFRSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC471553 5,6-Dihydroxy-2-Methoxy-5-(1-Phenylallyl)Cyclohex-2-Ene-1,4-Dione 5,6-dihydroxy-2-methoxy-5-(1-phenylprop-2-enyl)cyclohex-2-ene-1,4-dione CHEMBL256508 24761039 NPC471553 C16H16O5 288.1 -1.4511 2.67 3.428 5 2 83.83 7 2 21 0 InChI=1S/C16H16O5/c1-3-11(10-7-5-4-6-8-10)16(20)13(17)9-12(21-2)14(18)15(16)19/h3-9,11,15,19-20H,1H2,2H3 WQCNPLOKEWOMRG-UHFFFAOYSA-N COC1=CC(=O)C(C(C1=O)O)(O)C(c1ccccc1)C=C NPC45618 5,6-Dihydroxy-2-Phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One 5,6-dihydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL516858 5320313 ZINC000005223934 NPC45618 C21H20O10 432.11 -3.6314 2.67 1.521 6 6 166.14 10 4 31 1 InChI=1S/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2/t14-,17-,19+,20-,21-/m1/s1 IPQKDIRUZHOIOM-IAAKTDFRSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O NPC61871 5,6-Dihydroxy-7-Methoxy-2-Methylchromen-4-One 5,6-dihydroxy-7-methoxy-2-methylchromen-4-one CHEMBL1684146 52918156 UNPD161171 NPC61871 C11H10O5 222.05 -1.0365 2.12 0.402 1 2 75.99 5 2 16 0 InChI=1S/C11H10O5/c1-5-3-6(12)9-7(16-5)4-8(15-2)10(13)11(9)14/h3-4,13-14H,1-2H3 PJUGYRBTUWDWFG-UHFFFAOYSA-N COc1cc2oc(C)cc(=O)c2c(c1O)O NPC275722 5,6-Dihydroxy-7-Methoxyflavone 5,6-dihydroxy-7-methoxy-2-phenylchromen-4-one CHEMBL296800 471719 ZINC000000039288 NPC275722 C16H12O5 284.07 -1.476 2.67 3.148 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3 ZTHLHHDJRXJGRX-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1 NPC13408 5,7,2',4'-Tetrahydroxy-3-Geranylflavone 2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one CHEMBL458187 10295791 ZINC000015120654 21100 NPC13408 C25H26O6 422.17 0.6759 3.55 4.049 1 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-9-19-24(30)23-21(29)12-17(27)13-22(23)31-25(19)18-10-8-16(26)11-20(18)28/h5,7-8,10-13,26-29H,4,6,9H2,1-3H3/b15-7+ GRRICQNASNJYBZ-VIZOYTHASA-N C/C(=C\Cc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1O)O)/CCC=C(C)C NPC85131 5,7,3',4'-Tetrahydroxy-2'-(3,3-Dimethylallyl)Isoflavone 3-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one CHEMBL491480 11610052 UNPD79576 NPC85131 C20H18O6 354.11 -0.6305 3 2.448 1 4 107.22 9 3 26 0 InChI=1S/C20H18O6/c1-10(2)3-4-13-12(5-6-15(22)19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3 XIUMMQJDWWYGHD-UHFFFAOYSA-N CC(=CCc1c(O)c(O)ccc1c1coc2c(c1=O)c(O)cc(c2)O)C NPC93552 5,7,3',4'-Tetrahydroxy-2',5'-Di(3-Methylbut-2-Enyl)Isoflavone 3-[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one CHEMBL2442950 12096316 ZINC000014727600 NPC93552 C25H26O6 422.17 1.2469 3.55 3.918 1 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)23(15)28)19-12-31-21-11-16(26)10-20(27)22(21)24(19)29/h5-6,9-12,26-28,30H,7-8H2,1-4H3 RWGZXUWGOARVDQ-UHFFFAOYSA-N CC(=CCc1c(O)c(O)c(cc1c1coc2c(c1=O)c(O)cc(c2)O)CC=C(C)C)C NPC261866 5,7,3',5'-Tetrahydroxyflavanone-7-O-Beta-D-Glucopyranoside 2-(3,5-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL1271981 52949179 ZINC000064503700 NPC261866 C21H20O11 448.1 -4.0917 2.56 -0.504 6 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-11-4-12(25)17-13(26)6-14(31-15(17)5-11)8-1-9(23)3-10(24)2-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 RQLZFMNYGLUKEJ-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC82325 5,7,3'-Trihydroxy-3,4'-Dimethoxyflavone 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one CHEMBL309263 5380905 ZINC000005640267 NPC82325 C17H14O7 330.07 -2.3282 2.56 1.363 2 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-12-4-3-8(5-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3 ZSPZNFOLWQEVQJ-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1OC)O NPC204854 5,7,3'-Trihydroxy-3,6,8,4'-Tetramethoxyflavone 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,8-trimethoxychromen-4-one CHEMBL1094282 21599528 UNPD154686 NPC204854 C19H18O9 390.1 -2.4318 2.56 0.475 2 3 123.91 12 3 28 0 InChI=1S/C19H18O9/c1-24-10-6-5-8(7-9(10)20)15-18(26-3)13(22)11-12(21)17(25-2)14(23)19(27-4)16(11)28-15/h5-7,20-21,23H,1-4H3 HUCUBQBJTIMKKN-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC NPC172253 5,7,40-Trimethoxyflavan (2S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene CHEMBL240930 44437744 UNPD59404 NPC172253 C18H20O4 300.14 -0.5855 3 3.527 0 0 36.92 7 3 22 0 InChI=1S/C18H20O4/c1-19-13-6-4-12(5-7-13)16-9-8-15-17(21-3)10-14(20-2)11-18(15)22-16/h4-7,10-11,16H,8-9H2,1-3H3/t16-/m0/s1 NODOVAFZWHOGIU-INIZCTEOSA-N COc1ccc(cc1)[C@@H]1CCc2c(O1)cc(cc2OC)OC NPC216978 5,7,4'-Trihydroxy-8,3'-Diprenylflavone 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL3314708 91825842 ZINC000070454680 NPC216978 C25H26O5 406.18 1.8703 3.66 4.507 1 3 86.99 12 3 30 0 InChI=1S/C25H26O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)23-13-22(29)24-21(28)12-20(27)18(25(24)30-23)9-6-15(3)4/h5-6,8,10-13,26-28H,7,9H2,1-4H3 NZIDLHYOWGCCCH-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O)C NPC276905 5,7,4'-Tri-O-Methylkaempferol 3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL2331821 624831 ZINC000014511254 NPC276905 C18H16O6 328.09 -1.1154 2.78 3.472 2 1 74.22 8 3 24 0 InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)18-17(20)16(19)15-13(23-3)8-12(22-2)9-14(15)24-18/h4-9,20H,1-3H3 SGPXJCVFCJANKN-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1O)OC NPC110639 5,7,8,3',4'-Pentamethoxyflavone 2-(3,4-dimethoxyphenyl)-5,7,8-trimethoxychromen-4-one CHEMBL451707 632135 ZINC000014645298 11713 NPC110639 C20H20O7 372.12 -0.7626 2.89 2.236 1 0 72.45 11 3 27 0 InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(24-3)10-17(25-4)19(26-5)20(18)27-14/h6-10H,1-5H3 UYCWETIUOAGWIL-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(cc2OC)OC NPC123127 5,7,8-Trimethoxycoumarin 5,7,8-trimethoxychromen-2-one CHEMBL596221 6482974 ZINC000014776268 21890 NPC123127 C12H12O5 236.07 0.1146 2.23 1.163 1 0 53.99 6 2 17 0 InChI=1S/C12H12O5/c1-14-8-6-9(15-2)12(16-3)11-7(8)4-5-10(13)17-11/h4-6H,1-3H3 MSFXSDYNQKVMTJ-UHFFFAOYSA-N COc1cc(OC)c2c(c1OC)oc(=O)cc2 NPC213216 5,7-Dihydroxy-2-(2-Hydroxyphenyl)Chromen-4-One 5,7-dihydroxy-2-(2-hydroxyphenyl)chromen-4-one CHEMBL242385 5322064 ZINC000006095504 40969 NPC213216 C15H10O5 270.05 -1.8845 2.56 1.778 1 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H OFYPDAKTVZXXPC-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1O NPC78302 5,7-Dihydroxy-2-(3-Hydroxy-4,5-Dimethoxyphenyl)-3,6,8-Trimethoxychromen-4-One 5,7-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3,6,8-trimethoxychromen-4-one CHEMBL74923 5352085 UNPD96151 NPC78302 C20H20O10 420.11 -2.4836 2.56 0.031 2 3 133.14 14 3 30 0 InChI=1S/C20H20O10/c1-25-10-7-8(6-9(21)16(10)26-2)15-19(28-4)13(23)11-12(22)18(27-3)14(24)20(29-5)17(11)30-15/h6-7,21-22,24H,1-5H3 NFIDLKYHCKUWAW-UHFFFAOYSA-N COc1c(O)cc(cc1OC)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC NPC256283 5,7-Dihydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-6-Methoxychromen-4-One 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one CHEMBL74838 5469524 ZINC000006484605 NPC256283 C17H14O7 330.07 -1.9881 2.56 0.679 1 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-12-4-3-8(5-9(12)18)13-6-10(19)15-14(24-13)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3 VCWFILUULGOFCD-UHFFFAOYSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O NPC226304 5,7-Dihydroxy-2-(4-Hydroxy-3,5-Dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL1600723 5321577 ZINC000004349710 31947 NPC226304 C23H24O13 508.12 -4.5354 2.56 -0.708 7 7 204.83 15 4 36 1 InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 JMFWYRWPJVEZPV-AVGVHVDKSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC288669 5,7-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-3,6,8-Trimethoxychromen-4-One 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,8-trimethoxychromen-4-one CHEMBL77156 5386959 UNPD61304 NPC288669 C19H18O9 390.1 -2.4318 2.56 0.475 2 3 123.91 12 3 28 0 InChI=1S/C19H18O9/c1-24-10-7-8(5-6-9(10)20)15-18(26-3)13(22)11-12(21)17(25-2)14(23)19(27-4)16(11)28-15/h5-7,20-21,23H,1-4H3 DEQJJTUOVGHXHW-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC NPC16194 5,7-Dihydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyloxan-2-Yl]Oxymethyl]Oxan-2-Yl]Oxychromen-4-One 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL1711509 44143977 NPC16194 C28H32O16 624.17 -5.7305 2.78 -1.098 11 9 254.52 18 5 44 2 InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27?,28-/m0/s1 UIDGLYUNOUKLBM-PRGLGRKWSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](COC2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O NPC79943 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-2,3-Dihydrochromen-4-One 5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL32571 932 NPC79943 C15H12O5 272.07 -1.8144 2.56 0.897 1 3 86.99 4 3 20 0 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 FTVWIRXFELQLPI-UHFFFAOYSA-N Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2O)O NPC191459 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3,6,8-Trimethoxychromen-4-One 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6,8-trimethoxychromen-4-one CHEMBL1998369 5386960 UNPD82775 NPC191459 C18H16O8 360.08 -2.38 2.56 0.919 2 3 114.68 10 3 26 0 InChI=1S/C18H16O8/c1-23-16-11(20)10-12(21)17(24-2)14(8-4-6-9(19)7-5-8)26-15(10)18(25-3)13(16)22/h4-7,19-20,22H,1-3H3 KHZSFBNUQVEEQR-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)OC NPC77672 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL1572115 9911508 ZINC000036389504 NPC77672 C21H20O11 448.1 -4.4318 2.56 0.18 7 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m0/s1 JPUKWEQWGBDDQB-LQSBFMDOSA-N OC[C@@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O NPC265885 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-3-[3,4,5-Trihydroxy-6-[(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxymethyl]Oxan-2-Yl]Oxychromen-4-One 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL1419228 12313332 NPC265885 C27H30O15 594.16 -5.6787 2.78 -0.654 11 9 245.29 16 5 42 2 InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3 RTATXGUCZHCSNG-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)O NPC326592 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-6-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]-8-(3,4,5-Trihydroxyoxan-2-Yl)Chromen-4-One 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one CHEMBL1537012 3550102 NPC326592 C26H28O14 564.15 -5.8452 2.78 -2.34 10 10 247.06 14 5 40 1 InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2 MMDUKUSNQNWVET-UHFFFAOYSA-N OCC1OC(C(C(C1O)O)O)c1c(O)c(C2OCC(C(C2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O NPC328740 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-6-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Chromen-4-One 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one CHEMBL1601394 4475102 NPC328740 C21H20O10 432.11 -4.1202 2.67 -0.508 6 7 177.14 10 4 31 1 InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2 MYXNWGACZJSMBT-UHFFFAOYSA-N OCC1OC(C(C(C1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O NPC324386 5,7-Dihydroxy-2-(4-Hydroxyphenyl)-6-Methyl-2,3-Dihydrochromen-4-One 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methyl-2,3-dihydrochromen-4-one CHEMBL484640 301798 NPC324386 C16H14O5 286.08 -1.1724 2.67 1.009 1 3 86.99 5 3 21 0 InChI=1S/C16H14O5/c1-8-11(18)6-14-15(16(8)20)12(19)7-13(21-14)9-2-4-10(17)5-3-9/h2-6,13,17-18,20H,7H2,1H3 SLFZBNOERHGNMI-UHFFFAOYSA-N Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(c(c2O)C)O NPC287246 5,7-Dihydroxy-2-Phenyl-2,3-Dihydrochromen-4-One 5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL70518 238782 40744 NPC287246 C15H12O4 256.07 -1.3541 2.67 2.493 1 2 66.76 3 3 19 0 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2 URFCJEUYXNAHFI-UHFFFAOYSA-N Oc1cc2OC(CC(=O)c2c(c1)O)c1ccccc1 NPC277174 5,7-Dihydroxy-3-(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxy-2-(3,4,5-Trihydroxyphenyl)Chromen-4-One 5,7-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one CHEMBL1599224 5352000 39374 NPC277174 C21H20O12 464.1 -4.8524 2.45 -0.185 6 8 206.6 12 4 33 1 InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3 DCYOADKBABEMIQ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(C)C(C(C1O)O)O)c1cc(O)c(c(c1)O)O NPC472912 5,7-Dihydroxy-3-(3'-Hydroxy-4'-Methoxybenzyl)-4-Chromanone (3R)-5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one CHEMBL3594087 638295 ZINC000006041766 NPC472912 C17H16O6 316.09 -1.6625 2.67 0.644 1 3 96.22 7 3 23 0 InChI=1S/C17H16O6/c1-22-14-3-2-9(5-12(14)19)4-10-8-23-15-7-11(18)6-13(20)16(15)17(10)21/h2-3,5-7,10,18-20H,4,8H2,1H3/t10-/m1/s1 WIBOONWRYQFYQJ-SNVBAGLBSA-N COc1ccc(cc1O)C[C@@H]1COc2c(C1=O)c(O)cc(c2)O NPC204985 5,7-Dihydroxy-3-(4-Hydroxyphenyl)-6,8-Bis(3-Methylbut-2-Enyl)Chromen-4-One 5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one CHEMBL494252 480783 ZINC000005854389 25978 NPC204985 C25H26O5 406.18 1.7072 3.66 4.452 1 3 86.99 12 3 30 0 InChI=1S/C25H26O5/c1-14(2)5-11-18-22(27)19(12-6-15(3)4)25-21(23(18)28)24(29)20(13-30-25)16-7-9-17(26)10-8-16/h5-10,13,26-28H,11-12H2,1-4H3 UCHYSPNEUSDFQR-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C NPC474960 5,7-Dihydroxy-3-(8-Hydroxy-2,2-Dimethyl-3,4-Dihydrochromen-5-Yl)Chromen-4-One 5,7-dihydroxy-3-(8-hydroxy-2,2-dimethyl-3,4-dihydrochromen-5-yl)chromen-4-one CHEMBL490311 11494111 NPC474960 C20H18O6 354.11 -1.2896 3 2.14 1 3 96.22 6 4 26 0 InChI=1S/C20H18O6/c1-20(2)6-5-12-11(3-4-14(22)19(12)26-20)13-9-25-16-8-10(21)7-15(23)17(16)18(13)24/h3-4,7-9,21-23H,5-6H2,1-2H3 CFGUDCVYJGCIHR-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c2c1CCC(O2)(C)C)O NPC115798 5,7-Dihydroxy-3,3',4',6-Tetramethoxyflavone 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one CHEMBL3407748 5379563 UNPD116112 3388 NPC115798 C19H18O8 374.1 -1.9715 2.67 1.438 2 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-12(11)24-2)17-19(26-4)16(22)14-13(27-17)8-10(20)18(25-3)15(14)21/h5-8,20-21H,1-4H3 SDTFURCSGWUESP-UHFFFAOYSA-N COc1cc(ccc1OC)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC NPC470909 5,7-Dihydroxy-4-[(1S)-1-Hydroxypropyl]-8-(2-Methylbutanoyl)-6-(3-Methylbut-2-Enyl)Chromen-2-One 5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one CHEMBL2312454 10023167 NPC470909 C22H28O6 388.19 0.0781 3.22 2.783 3 3 104.06 15 2 28 0 InChI=1S/C22H28O6/c1-6-12(5)19(25)18-21(27)13(9-8-11(3)4)20(26)17-14(15(23)7-2)10-16(24)28-22(17)18/h8,10,12,15,23,26-27H,6-7,9H2,1-5H3/t12?,15-/m0/s1 LVYGPLHUPURZDF-CVRLYYSRSA-N CCC(C(=O)c1c(O)c(CC=C(C)C)c(c2c1oc(=O)cc2[C@H](CC)O)O)C NPC129853 5,7-Dihydroxy-4'-Methoxyhomoisoflavanon (3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-2,3-dihydrochromen-4-one CHEMBL1079709 46883403 ZINC000013327495 NPC129853 C17H16O5 300.1 -1.2022 2.78 1.818 1 2 75.99 6 3 22 0 InChI=1S/C17H16O5/c1-21-13-4-2-10(3-5-13)6-11-9-22-15-8-12(18)7-14(19)16(15)17(11)20/h2-5,7-8,11,18-19H,6,9H2,1H3/t11-/m1/s1 IERGURVELWCYAW-LLVKDONJSA-N COc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)cc(c2)O NPC235165 5,7-Dihydroxy-6-Methoxy-2-Phenyl-2,3-Dihydrochromen-4-One 5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL1517942 5316733 40955 NPC235165 C16H14O5 286.08 -1.4059 2.67 2.049 1 2 75.99 5 3 21 0 InChI=1S/C16H14O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-6,8,12,18-19H,7H2,1H3 QUAPPCXFYKSDSV-UHFFFAOYSA-N COc1c(O)cc2c(c1O)C(=O)CC(O2)c1ccccc1 NPC302107 5,7-Dihydroxycoumarin 5,7-dihydroxychromen-2-one CHEMBL156000 5324654 ZINC000006093474 5795 NPC302107 C9H6O4 178.03 -0.6506 2.01 0.569 1 2 66.76 2 2 13 0 InChI=1S/C9H6O4/c10-5-3-7(11)6-1-2-9(12)13-8(6)4-5/h1-4,10-11H KIQQFVJHWNCGAU-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(=O)cc2 NPC76465 5,7-Dimethoxy-40-Hydroxyflavan 4-[(2S)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl]phenol CHEMBL397828 14137569 UNPD126703 NPC76465 C17H18O4 286.12 -0.994 2.89 3.008 0 1 47.92 6 3 21 0 InChI=1S/C17H18O4/c1-19-13-9-16(20-2)14-7-8-15(21-17(14)10-13)11-3-5-12(18)6-4-11/h3-6,9-10,15,18H,7-8H2,1-2H3/t15-/m0/s1 AVMGPGZQJKDABF-HNNXBMFYSA-N COc1cc2O[C@@H](CCc2c(c1)OC)c1ccc(cc1)O NPC471827 5,7-Dimethoxy-6-(3-Methylbutyl)-Coumarin 5,7-dimethoxy-6-(3-methylbutyl)chromen-2-one CHEMBL3235997 90655370 NPC471827 C16H20O4 276.14 1.0573 2.78 3.934 1 0 44.76 9 2 20 0 InChI=1S/C16H20O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h7-10H,5-6H2,1-4H3 CKUPAJFPLMPMSM-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c(c1CCC(C)C)OC NPC54503 5,7-Dimethoxy-8-(3-Methyl-2-Oxobutyl)-Coumarin 5,7-dimethoxy-8-(3-methyl-2-oxobutyl)chromen-2-one CHEMBL3426662 5316871 ZINC000014618096 25851 NPC54503 C16H18O5 290.12 0.6717 2.67 1.647 2 0 61.83 9 2 21 0 InChI=1S/C16H18O5/c1-9(2)12(17)7-11-14(20-4)8-13(19-3)10-5-6-15(18)21-16(10)11/h5-6,8-9H,7H2,1-4H3 ISXFUPHLGNGMIC-UHFFFAOYSA-N COc1cc(OC)c2c(c1CC(=O)C(C)C)oc(=O)cc2 NPC253616 5,7-Dimethoxy-8-(3-Methylbut-2-Enoyl)Chromen-2-One 5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one CHEMBL1399436 616303 ZINC000008829760 1193 NPC253616 C16H16O5 288.1 1.3521 2.67 1.984 2 0 61.83 8 2 21 0 InChI=1S/C16H16O5/c1-9(2)7-11(17)15-13(20-4)8-12(19-3)10-5-6-14(18)21-16(10)15/h5-8H,1-4H3 JEDBBFHVVHKMKS-UHFFFAOYSA-N COc1cc(OC)c2c(c1C(=O)C=C(C)C)oc(=O)cc2 NPC471828 5,7-Dimethoxy-8-(3-Methylbutyl)-Coumarin 5,7-dimethoxy-8-(3-methylbutyl)chromen-2-one CHEMBL3235999 90655371 NPC471828 C16H20O4 276.14 1.0573 2.78 3.934 1 0 44.76 9 2 20 0 InChI=1S/C16H20O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h7-10H,5-6H2,1-4H3 APANCZNGWGZFCL-UHFFFAOYSA-N COc1cc(OC)c2c(c1CCC(C)C)oc(=O)cc2 NPC268081 5,7-Dimethoxy-8-[(E)-2-Methylbut-2-Enoyl]-4-Propylchromen-2-One 5,7-dimethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one CHEMBL462675 6474785 UNPD29463 NPC268081 C19H22O5 330.15 0.8864 3 3.198 2 0 61.83 11 2 24 0 InChI=1S/C19H22O5/c1-6-8-12-9-15(20)24-19-16(12)13(22-4)10-14(23-5)17(19)18(21)11(3)7-2/h7,9-10H,6,8H2,1-5H3/b11-7+ HJTTYQGWKFPWJE-YRNVUSSQSA-N CCCc1cc(=O)oc2c1c(OC)cc(c2C(=O)/C(=C/C)/C)OC NPC109675 5,7-Dimethoxy-8-[(Z)-3-Methylbut-1,3-Dienyl)]Coumarin 5,7-dimethoxy-8-[(1Z)-3-methylbuta-1,3-dienyl]chromen-2-one CHEMBL3426666 10612228 UNPD11520 NPC109675 C16H16O4 272.1 1.7881 2.78 3.374 1 0 44.76 7 2 20 0 InChI=1S/C16H16O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-9H,1H2,2-4H3/b6-5- XUEBXQXWALAJLA-WAYWQWQTSA-N COc1cc(OC)c2c(c1/C=C\C(=C)C)oc(=O)cc2 NPC266453 5,7-Dimethoxyphenanthrene-2,6-Diol 5,7-dimethoxyphenanthrene-2,6-diol CHEMBL1083093 10445823 ZINC000014650852 27258 NPC266453 C16H14O4 270.09 -1.0242 2.78 2.468 0 2 58.92 6 3 20 0 InChI=1S/C16H14O4/c1-19-13-8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(20-2)15(13)18/h3-8,17-18H,1-2H3 VUNWBEIDIFFPMG-UHFFFAOYSA-N COc1c(O)c(OC)cc2c1c1ccc(cc1cc2)O NPC101957 5,8-Dihydroxy-2,2-Dimethylpyrano[3,2-B]Xanthen-6-One 5,8-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one CHEMBL3314602 6064803 UNPD104537 NPC101957 C18H14O5 310.08 -0.4307 2.89 2.014 1 2 75.99 4 4 23 0 InChI=1S/C18H14O5/c1-18(2)6-5-10-13(23-18)8-14-15(16(10)20)17(21)11-7-9(19)3-4-12(11)22-14/h3-8,19-20H,1-2H3 AQJGDWRSGSISRW-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C NPC163780 5,8-Dihydroxy-3',4',6,7-Tetramethoxyflavone 2-(3,4-dimethoxyphenyl)-5,8-dihydroxy-6,7-dimethoxychromen-4-one CHEMBL2409237 72714814 UNPD211512 NPC163780 C19H18O8 374.1 -1.6314 2.67 0.754 1 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)18(25-3)19(26-4)16(22)17(14)27-12/h5-8,21-22H,1-4H3 YMZYQFDBQUZFJS-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(O)c(c(c2O)OC)OC NPC281298 5-[(1Z)-1-(4-Hydroxyphenyl)Penta-1,4-Dien-3-Yl]-2-Methoxyphenol 5-[(1Z)-1-(4-hydroxyphenyl)penta-1,4-dien-3-yl]-2-methoxyphenol CHEMBL471603 21575014 NPC281298 C18H18O3 282.13 0.072 3.11 4.975 0 2 49.69 8 2 21 0 InChI=1S/C18H18O3/c1-3-14(7-4-13-5-9-16(19)10-6-13)15-8-11-18(21-2)17(20)12-15/h3-12,14,19-20H,1H2,2H3/b7-4- QGQNWQZNFRNVLW-DAXSKMNVSA-N C=CC(c1ccc(c(c1)O)OC)/C=C\c1ccc(cc1)O NPC233224 5-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-Yl)-3,4-Dimethyloxolan-2-Yl]-1,3-Benzodioxole 5-[(2R,3S,4R,5R)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole CHEMBL1980140 338287 ZINC000005519433 23014 NPC233224 C20H20O5 340.13 -0.5935 3.11 3.822 1 0 46.15 4 5 25 0 InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12+,19-,20-/m1/s1 QFUXQRHAJWXPGP-BINDOVRGSA-N C[C@@H]1[C@@H](O[C@H]([C@@H]1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 NPC33611 5-[(3R,3As,6R,6As)-3-(1,3-Benzodioxol-5-Yl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan-6-Yl]-1,3-Benzodioxole 5-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole CHEMBL1968861 382073 ZINC000006001877 29930 NPC33611 C20H18O6 354.11 -1.6034 3 2.576 2 0 55.38 2 6 26 0 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m1/s1 PEYUIKBAABKQKQ-NSMLZSOPSA-N C1Oc2c(O1)cc(cc2)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 NPC158526 5-[(3R,3As,6S,6As)-3-(1,3-Benzodioxol-5-Yl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan-6-Yl]-1,3-Benzodioxole 5-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole CHEMBL1572261 11869417 ZINC000012375085 1833 NPC158526 C20H18O6 354.11 -1.6034 3 2.576 2 0 55.38 2 6 26 0 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m1/s1 PEYUIKBAABKQKQ-FQZPYLGXSA-N C1Oc2c(O1)cc(cc2)[C@@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1ccc2c(c1)OCO2 NPC470213 5-[(3R,5S)-3,5-Dihydroxy-7-(4-Hydroxyphenyl)Heptyl]-3-Methoxybenzene-1,2-Diol 5-[(3R,5S)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]-3-methoxybenzene-1,2-diol CHEMBL1824569 53387512 NPC470213 C20H26O6 362.17 -3.1933 3 2.513 2 5 110.38 15 2 26 0 InChI=1S/C20H26O6/c1-26-19-11-14(10-18(24)20(19)25)5-9-17(23)12-16(22)8-4-13-2-6-15(21)7-3-13/h2-3,6-7,10-11,16-17,21-25H,4-5,8-9,12H2,1H3/t16-,17+/m0/s1 SCVDDDBKWRBFKH-DLBZAZTESA-N COc1cc(CC[C@H](C[C@H](CCc2ccc(cc2)O)O)O)cc(c1O)O NPC135538 5-[(6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-1-Yl)Methyl]-2-Methoxyphenol 5-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol CHEMBL1425007 92732 31419 NPC135538 C20H25NO4 343.18 -0.221 3.11 2.55 1 1 51.16 10 3 25 0 InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3 MPYHGNAJOKCMAQ-UHFFFAOYSA-N COc1ccc(cc1O)CC1N(C)CCc2c1cc(OC)c(c2)OC NPC470700 5-[(E)-14-(3,5-Dihydroxyphenyl)Tetradec-8-Enyl]Benzene-1,3-Diol 5-[(E)-14-(3,5-dihydroxyphenyl)tetradec-8-enyl]benzene-1,3-diol CHEMBL218716 10093115 NPC470700 C26H36O4 412.26 -3.0414 3.88 8.358 0 4 80.92 18 2 30 2 InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h1,3,15-20,27-30H,2,4-14H2/b3-1+ INRCFVYVWPWZJS-HNQUOIGGSA-N Oc1cc(CCCCCCC/C=C/CCCCCc2cc(O)cc(c2)O)cc(c1)O NPC39664 5-[(Z)-14-(3,5-Dihydroxyphenyl)Tetradec-10-Enyl]Benzene-1,3-Diol 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-10-enyl]benzene-1,3-diol CHEMBL455348 10364369 ZINC000014773836 NPC39664 C26H36O4 412.26 -3.0414 3.88 8.358 0 4 80.92 18 2 30 2 InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h5,7,15-20,27-30H,1-4,6,8-14H2/b7-5- PFIQXUYXVYYERO-ALCCZGGFSA-N Oc1cc(CCCCCCCCC/C=C\CCCc2cc(O)cc(c2)O)cc(c1)O NPC109691 5-[(Z)-14-(3,5-Dihydroxyphenyl)Tetradec-7-Enyl]Benzene-1,3-Diol 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-7-enyl]benzene-1,3-diol CHEMBL455349 10454371 UNPD4395 NPC109691 C26H36O4 412.26 -3.0414 3.88 8.358 0 4 80.92 18 2 30 2 InChI=1S/C26H36O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h1-2,15-20,27-30H,3-14H2/b2-1- SVPVGQFYXVXBRQ-UPHRSURJSA-N Oc1cc(CCCCCC/C=C\CCCCCCc2cc(O)cc(c2)O)cc(c1)O NPC242923 5-[1-(4-Hydroxy-Benzyl)-4-(4-Methoxy-Benzyl)-1H-Imidazol-2-Ylamino]-3-Methyl-Imidazole-2,4-Dione 5-[[1-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]imidazol-2-yl]amino]-3-methylimidazole-2,4-dione CHEMBL339550 478879 UNPD9804 NPC242923 C22H21N5O4 419.16 -0.8733 2.89 3.116 7 2 112.54 10 4 31 0 InChI=1S/C22H21N5O4/c1-26-20(29)19(25-22(26)30)24-21-23-16(11-14-5-9-18(31-2)10-6-14)13-27(21)12-15-3-7-17(28)8-4-15/h3-10,13,28H,11-12H2,1-2H3,(H,23,24,25,30) ZKILOUUCRGDELO-UHFFFAOYSA-N COc1ccc(cc1)Cc1cn(c(n1)N=C1N=C(N(C1=O)C)O)Cc1ccc(cc1)O NPC470626 5-[2-(3,4-Dimethoxyphenyl)Ethyl]-2-Methoxyphenol 5-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxyphenol CHEMBL2093988 152354 NPC470626 C17H20O4 288.14 -0.4909 2.89 3.603 0 1 47.92 10 2 21 0 InChI=1S/C17H20O4/c1-19-15-8-6-12(10-14(15)18)4-5-13-7-9-16(20-2)17(11-13)21-3/h6-11,18H,4-5H2,1-3H3 UPOANTHMCQBWOE-UHFFFAOYSA-N COc1ccc(cc1O)CCc1ccc(c(c1)OC)OC NPC475169 5-[2-(3,5-Dimethoxyphenyl)Ethyl]-2-Methoxyphenol 5-[2-(3,5-dimethoxyphenyl)ethyl]-2-methoxyphenol CHEMBL499970 153349 NPC475169 C17H20O4 288.14 -0.4909 2.89 3.603 0 1 47.92 10 2 21 0 InChI=1S/C17H20O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h6-11,18H,4-5H2,1-3H3 WOLBPQLCPNJXGD-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)O)OC)cc(c1)OC NPC232084 5-[2-(3-Hydroxy-4-Methoxy-Phenyl)-Ethyl]-Benzene-1,3-Diol 5-[(Z)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]benzene-1,3-diol CHEMBL333230 10879760 UNPD109916 NPC232084 C15H14O4 258.09 -0.9649 2.67 2.781 0 3 69.92 7 2 19 0 InChI=1S/C15H14O4/c1-19-15-5-4-10(8-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2- PHMHDRYYFAYWEG-IHWYPQMZSA-N COc1ccc(cc1O)/C=C\c1cc(O)cc(c1)O NPC275053 5-[2-(4-Hydroxyphenyl)Ethenyl]Benzene-1,3-Diol 5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol CHEMBL2019155 5056 UNPD216081 NPC275053 C14H12O3 228.08 -0.9131 2.67 3.436 0 3 60.69 5 2 17 0 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H LUKBXSAWLPMMSZ-UHFFFAOYSA-N Oc1ccc(cc1)C=Cc1cc(O)cc(c1)O NPC201587 5-[4-Hydroxy-6-(4-Hydroxyphenethyl)Tetrahydro-2H-Pyran-2-Yl]-3-Methoxybenzene-1,2-Diol 5-[(2S,4R,6S)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol CHEMBL255317 24769969 ZINC000029042018 NPC201587 C20H24O6 360.16 -2.9999 3 2.501 2 4 99.38 10 3 26 0 InChI=1S/C20H24O6/c1-25-19-9-13(8-17(23)20(19)24)18-11-15(22)10-16(26-18)7-4-12-2-5-14(21)6-3-12/h2-3,5-6,8-9,15-16,18,21-24H,4,7,10-11H2,1H3/t15-,16+,18+/m1/s1 PWDBBSBHBDCKBE-RYRKJORJSA-N COc1cc(cc(c1O)O)[C@H]1O[C@@H](CCc2ccc(cc2)O)C[C@H](C1)O NPC280638 5-[5-(4-Hydroxy-Benzyl)-4-(4-Methoxy-Benzyl)-1-Methyl-1H-Imidazol-2-Ylamino]-3-Methyl-Imidazole-2,4-Dione 5-[[5-[(4-hydroxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]amino]-3-methylimidazole-2,4-dione CHEMBL339727 188306 UNPD97423 NPC280638 C23H23N5O4 433.18 -0.4614 3 3.548 7 2 112.54 11 4 32 0 InChI=1S/C23H23N5O4/c1-27-19(13-15-4-8-16(29)9-5-15)18(12-14-6-10-17(32-3)11-7-14)24-22(27)25-20-21(30)28(2)23(31)26-20/h4-11,29H,12-13H2,1-3H3,(H,24,25,26,31) REQFUGYVPAQCTH-UHFFFAOYSA-N COc1ccc(cc1)Cc1nc(n(c1Cc1ccc(cc1)O)C)N=C1N=C(N(C1=O)C)O NPC94351 5-{8(Z),Pentadecenyl}Resorcinol 5-[(Z)-pentadec-8-enyl]benzene-1,3-diol CHEMBL461628 5281852 ZINC000008234356 NPC94351 C21H34O2 318.26 -2.4199 3.55 8.643 0 2 40.46 16 1 23 2 InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7- TUGAUFMQYWZJAB-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCc1cc(O)cc(c1)O NPC94139 5-{8(Z)-Pentadecenyl}Phenol 3-[(Z)-pentadec-8-enyl]phenol CHEMBL470263 5281854 ZINC000008234357 NPC94139 C21H34O 302.26 -1.9596 3.66 9.817 0 1 20.23 15 1 22 2 InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7- YLKVIMNNMLKUGJ-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCc1cccc(c1)O NPC57380 5-Acetonyl-7-Hydroxy-2-Methylchromone 7-hydroxy-2-methyl-5-(2-oxopropyl)chromen-4-one CHEMBL457049 5319500 UNPD37368 25530 NPC57380 C13H12O4 232.07 -0.7435 2.45 0.874 2 1 63.6 5 2 17 0 InChI=1S/C13H12O4/c1-7(14)3-9-5-10(15)6-12-13(9)11(16)4-8(2)17-12/h4-6,15H,3H2,1-2H3 YMCXDPKFRCHLPK-UHFFFAOYSA-N CC(=O)Cc1cc(O)cc2c1c(=O)cc(o2)C NPC252095 5-Acetyl-4-Hydroxycannabigerol [2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6-dihydroxy-5-pentylphenyl] acetate CHEMBL553226 44139615 UNPD199264 NPC252095 C23H34O4 374.25 1.3575 3.55 6.327 1 2 66.76 18 1 27 2 InChI=1S/C23H34O4/c1-6-7-8-12-19-15-21(25)20(23(22(19)26)27-18(5)24)14-13-17(4)11-9-10-16(2)3/h10,13,15,25-26H,6-9,11-12,14H2,1-5H3/b17-13+ NQWZDPKQSSITCN-GHRIWEEISA-N CCCCCc1cc(O)c(c(c1O)OC(=O)C)C/C=C(/CCC=C(C)C)\C NPC471185 5Beta,10Beta-Dihydroxy-1Alpha,4Betahguai-7(11),8-Dien-12,8-Olide (5S,5aS,8R,8aS)-5,8a-dihydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydro-5aH-azuleno[6,5-b]furan-2-one CHEMBL2386507 71725780 NPC471185 C15H20O4 264.14 0.2573 2.67 0.86 4 2 66.76 5 3 19 0 InChI=1S/C15H20O4/c1-8-4-5-12-14(3,17)7-11-10(6-15(8,12)18)9(2)13(16)19-11/h7-8,12,17-18H,4-6H2,1-3H3/t8-,12+,14+,15+/m1/s1 GWHGITGZQCFTQM-QATIJOQPSA-N CC1=C2C[C@]3(O)[C@H](C)CC[C@H]3[C@@](C=C2OC1=O)(C)O NPC2476 5-Demethylnobiletin 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one CHEMBL75978 358832 ZINC000001614079 40177 NPC2476 C20H20O8 388.12 -1.2229 2.78 1.273 1 1 92.68 12 3 28 0 InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-16(22)18(25-3)20(27-5)19(26-4)17(15)28-13/h6-9,22H,1-5H3 DOFJNFPSMUCECH-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC NPC291508 5-Deoxyabyssinin Ii (2S)-7-hydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL229670 44424649 UNPD174919 5145 NPC291508 C21H22O5 354.15 0.4715 3.22 2.886 1 2 75.99 9 3 26 0 InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(9-20(25-3)21(13)24)18-11-17(23)16-7-6-15(22)10-19(16)26-18/h4,6-10,18,22,24H,5,11H2,1-3H3/t18-/m0/s1 GZTDFKLABHOHBU-SFHVURJKSA-N COc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2)O NPC222665 5'''-Episilvestrol methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3S,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate CHEMBL1651030 11679084 UNPD198675 NPC222665 C34H38O13 654.23 -3.3108 3.77 3.62 9 4 171.83 19 6 47 1 InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31+,32-,33+,34+/m1/s1 GVKXFVCXBFGBCD-GTDORJALSA-N OC[C@H]([C@H]1CO[C@@H]([C@@H](O1)Oc1cc2O[C@@]3([C@@](c2c(c1)OC)(O)[C@@H]([C@@H]([C@H]3c1ccccc1)C(=O)OC)O)c1ccc(cc1)OC)OC)O NPC21461 5'-Ester With 1,4-Dihydro-1-Beta-D-Ribofuranosyl-2-Pyridinecarboxamide [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-carbamoylpyridin-1-ium-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate CHEMBL1235132 5289104;444170 NPC21461 C21H27N7O14P2 663.11 -3.6923 1.24 -4.123 21 9 347.88 19 5 44 3 InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1 LFERELMXERXKKQ-KMXXXSRASA-N O[C@@H]1[C@H](O)[C@H](O[C@H]1c1cccc(n1)C(=N)O)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O NPC145045 5-Heptyloxolan-2-One 5-heptyloxolan-2-one CHEMBL195827 7714 36345 NPC145045 C11H20O2 184.15 -2.0714 2.45 3.882 2 0 26.3 7 1 13 0 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3 PHXATPHONSXBIL-UHFFFAOYSA-N CCCCCCCC1CCC(=O)O1 NPC20404 5-Hydroxy-1-(4-Hydroxy-3-Methoxyphenyl)Decan-3-One 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one CHEMBL1950582 3473 NPC20404 C17H26O4 294.18 -2.2553 2.89 2.887 2 2 66.76 14 1 21 0 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 NLDDIKRKFXEWBK-UHFFFAOYSA-N CCCCCC(CC(=O)CCc1ccc(c(c1)OC)O)O NPC317305 5-Hydroxy-1-(4-Hydroxyphenyl)Decan-3-One 5-hydroxy-1-(4-hydroxyphenyl)decan-3-one CHEMBL1950586 9795270 NPC317305 C16H24O3 264.17 -2.2035 2.89 3.542 2 2 57.53 12 1 19 0 InChI=1S/C16H24O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-7,9-10,15,17-18H,2-5,8,11-12H2,1H3 FRMHHBSZEGRPOM-UHFFFAOYSA-N CCCCCC(CC(=O)CCc1ccc(cc1)O)O NPC473282 5-Hydroxy-2-(1-Hydroxyethyl)Naphtho[2,3-B]Furan-4,9-Dione 5-hydroxy-2-(1-hydroxyethyl)benzo[f][1]benzofuran-4,9-dione CHEMBL392384 147719 NPC473282 C14H10O5 258.05 -1.6014 2.45 0.702 3 2 87.74 4 3 19 0 InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)11-7(3-2-4-9(11)16)13(18)14(8)19-10/h2-6,15-16H,1H3 XJGFVZBTNKODFQ-UHFFFAOYSA-N CC(c1oc2c(c1)C(=O)c1c(C2=O)cccc1O)O NPC39753 5-Hydroxy-2-(2-Phenylethyl)Chromen-4-One 5-hydroxy-2-(2-phenylethyl)chromen-4-one CHEMBL479683 11536299 ZINC000014455453 29799 NPC39753 C17H14O3 266.09 -0.6459 3 5.109 1 1 46.53 4 3 20 1 InChI=1S/C17H14O3/c18-14-7-4-8-16-17(14)15(19)11-13(20-16)10-9-12-5-2-1-3-6-12/h1-8,11,18H,9-10H2 OLLHYYCQHNBTQC-UHFFFAOYSA-N Oc1cccc2c1c(=O)cc(o2)CCc1ccccc1 NPC4481 5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-3,6,7,8-Tetramethoxychromen-4-One 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7,8-tetramethoxychromen-4-one CHEMBL18351 369954 UNPD144827 NPC4481 C20H20O9 404.11 -2.0233 2.67 0.994 2 2 112.91 13 3 29 0 InChI=1S/C20H20O9/c1-24-11-7-6-9(8-10(11)21)15-17(25-2)13(22)12-14(23)18(26-3)20(28-5)19(27-4)16(12)29-15/h6-8,21,23H,1-5H3 GVLMRDDSMVCWKB-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC NPC471479 5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-3,7-Dimethoxy-2,3-Dihydrochromen-4-One 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-2,3-dihydrochromen-4-one CHEMBL252252 44446554 NPC471479 C18H18O7 346.11 -1.7014 2.67 0.727 2 2 94.45 9 3 25 0 InChI=1S/C18H18O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,17-20H,1-3H3 UMLUSIZQABTJOI-UHFFFAOYSA-N COc1cc2OC(c3ccc(c(c3)O)OC)C(C(=O)c2c(c1)O)OC NPC44328 5-Hydroxy-2-(3-Hydroxy-4-Methoxyphenyl)-7-[3,4,5-Trihydroxy-6-[(3,4,5-Trihydroxy-6-Methyloxan-2-Yl)Oxymethyl]Oxan-2-Yl]Oxy-2,3-Dihydrochromen-4-One 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL1535112 3594 NPC44328 C28H34O15 610.19 -4.86 2.89 -1.489 10 8 234.29 17 5 43 1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 QUQPHWDTPGMPEX-UHFFFAOYSA-N COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O NPC276409 5-Hydroxy-2-(4-Hydroxy-3,5-Dimethoxyphenyl)-6,7-Dimethoxychromen-4-One 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxychromen-4-one CHEMBL1524286 16681753 ZINC000013660048 NPC276409 C19H18O8 374.1 -1.6314 2.67 0.754 1 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)17(13)21)11-7-10(20)16-12(27-11)8-15(25-3)19(26-4)18(16)22/h5-8,21-22H,1-4H3 XEHLDSAKZSXOFK-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)O)c1cc(OC)c(c(c1)OC)O NPC227325 5-Hydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-6,7,8-Trimethoxychromen-4-One 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7,8-trimethoxychromen-4-one CHEMBL74272 181092 UNPD185199 NPC227325 C19H18O8 374.1 -1.6314 2.67 0.754 1 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-13-7-9(5-6-10(13)20)12-8-11(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3 UBZBPKARIHPOEC-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC NPC329203 5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxy-2,3-Dihydrochromen-4-One 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one CHEMBL74852 348130 NPC329203 C16H14O5 286.08 -1.4059 2.67 1.416 1 2 75.99 5 3 21 0 InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3 DJOJDHGQRNZXQQ-UHFFFAOYSA-N COc1cc2OC(CC(=O)c2c(c1)O)c1ccc(cc1)O NPC181616 5-Hydroxy-2-Methylchromone-7-O-Rutinoside 5,6-dihydroxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL562227 44139363 UNPD87245 NPC181616 C22H28O14 516.15 -4.4388 2.34 -2.059 10 8 225.06 15 4 36 1 InChI=1S/C22H28O14/c1-6-3-8(23)12-9(33-6)4-10(14(25)16(12)27)35-22-20(31)18(29)15(26)11(36-22)5-32-21-19(30)17(28)13(24)7(2)34-21/h3-4,7,11,13,15,17-22,24-31H,5H2,1-2H3/t7-,11+,13-,15+,17+,18-,19+,20+,21+,22+/m0/s1 JYIVYVFUUKYCSU-GCCWPOOFSA-N Cc1cc(=O)c2c(o1)cc(c(c2O)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC115998 5-Hydroxy-2-Styrylchromone 5-hydroxy-2-[(E)-2-phenylethenyl]chromen-4-one CHEMBL228675 6477677 UNPD73002 NPC115998 C17H12O3 264.08 -0.4961 3 5.364 1 1 46.53 3 3 20 1 InChI=1S/C17H12O3/c18-14-7-4-8-16-17(14)15(19)11-13(20-16)10-9-12-5-2-1-3-6-12/h1-11,18H/b10-9+ TVYPHWROTJAZCQ-MDZDMXLPSA-N Oc1cccc2c1c(=O)cc(o2)/C=C/c1ccccc1 NPC469939 5-Hydroxy-3-(2-((8Ar)-2,5,5,8A-Tetramethyl-4-Oxo-1,4,4A,5,6,7,8,8A-Octahydronaphthalen-1-Yl)Vinyl)Furan-2(5H)-One 4-[(E)-2-[(4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one CHEMBL1288213 52947382 NPC469939 C20H26O4 330.18 1.7415 3.22 4.225 4 1 63.6 7 3 24 0 InChI=1S/C20H26O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6-7,10-11,14,16-17,22H,5,8-9H2,1-4H3/b7-6+/t14?,16?,17-,20+/m0/s1 AJJYJDWULCXJIR-PABVWMCVSA-N OC1OC(=O)C(=C1)/C=C/C1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C NPC197896 5-Hydroxy-3-(4-Hydroxyphenyl)-7-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One 5-hydroxy-3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL1364260 5284639 8281 NPC197896 C21H20O10 432.11 -3.7945 2.67 0.404 6 6 166.14 10 4 31 1 InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2 ZCOLJUOHXJRHDI-UHFFFAOYSA-N OCC1OC(Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)C(C(C1O)O)O NPC110070 5-Hydroxy-3,6,7-Trimethoxy-2-(4-Methoxyphenyl)Chromen-4-One 5-hydroxy-3,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL521934 5318355 ZINC000006018463 10749 NPC110070 C19H18O7 358.11 -1.5112 2.78 2.401 2 1 83.45 10 3 26 0 InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)17-19(25-4)16(21)14-12(26-17)9-13(23-2)18(24-3)15(14)20/h5-9,20H,1-4H3 ADNCDMHZHONBRR-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC NPC69394 5-Hydroxy-6,7,3',4'-Tetramethoxyflavone 2-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one CHEMBL226508 152430 ZINC000006018688 40727 NPC69394 C19H18O7 358.11 -1.1711 2.78 1.717 1 1 83.45 10 3 26 0 InChI=1S/C19H18O7/c1-22-12-6-5-10(7-14(12)23-2)13-8-11(20)17-15(26-13)9-16(24-3)19(25-4)18(17)21/h5-9,21H,1-4H3 QEWSAPKRFOFQIU-UHFFFAOYSA-N COc1ccc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)OC NPC99957 5-Hydroxy-6-Methoxy-2-Methylchromone-7-O-Rutinoside 5-hydroxy-6-methoxy-2-methyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL564024 44139362 UNPD52541 NPC99957 C23H30O14 530.16 -4.0303 2.45 -1.969 10 7 214.06 16 4 37 1 InChI=1S/C23H30O14/c1-7-4-9(24)13-10(34-7)5-11(21(32-3)16(13)27)36-23-20(31)18(29)15(26)12(37-23)6-33-22-19(30)17(28)14(25)8(2)35-22/h4-5,8,12,14-15,17-20,22-23,25-31H,6H2,1-3H3/t8-,12+,14-,15+,17+,18-,19+,20+,22+,23+/m0/s1 SBMOEJYIIKODKJ-JVBHFNPYSA-N COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)C NPC244246 5-Hydroxy-7-(4-Hydroxy-3-Methoxyphenyl)-1-Phenylheptan-3-One 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one CHEMBL1506910 5318228 26786 NPC244246 C20H24O4 328.17 -1.3802 3.22 4.656 2 2 66.76 12 2 24 0 InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3 JHJPDDBIHSFERA-UHFFFAOYSA-N COc1cc(CCC(CC(=O)CCc2ccccc2)O)ccc1O NPC275724 5-Hydroxy-7-(4-Hydroxy-3-Methoxyphenyl)-1-Phenylheptan-3-One (5R)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one CHEMBL595314 155165 UNPD106052 NPC275724 C20H24O4 328.17 -1.3802 3.22 4.656 2 2 66.76 12 2 24 0 InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3/t18-/m1/s1 JHJPDDBIHSFERA-GOSISDBHSA-N COc1cc(CC[C@H](CC(=O)CCc2ccccc2)O)ccc1O NPC37392 5-Hydroxy-7,8-Dimethoxyflavanone 5-hydroxy-7,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL1082119 13963770 NPC37392 C17H16O5 300.1 -0.9974 2.78 2.568 1 1 64.99 6 3 22 0 InChI=1S/C17H16O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-7,9,13,19H,8H2,1-2H3 VPGMCCIECGDASG-UHFFFAOYSA-N COc1c(OC)cc(c2c1OC(CC2=O)c1ccccc1)O NPC18260 5-Hydroxy-7-Methoxy-6-Methyl-2-Phenylchromen-4-One 5-hydroxy-7-methoxy-6-methyl-2-phenylchromen-4-one CHEMBL76553 369599 ZINC000000338222 10423 NPC18260 C17H14O4 282.09 -0.3737 2.89 3.794 1 1 55.76 5 3 21 0 InChI=1S/C17H14O4/c1-10-13(20-2)9-15-16(17(10)19)12(18)8-14(21-15)11-6-4-3-5-7-11/h3-9,19H,1-2H3 QXJMWAGIFVRLTO-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1C)O)c1ccccc1 NPC268718 5-Hydroxy-9-(4-Hydroxy-3,5-Dimethoxyphenyl)-5A,6,8A,9-Tetrahydro-5H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-8-One 5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one CHEMBL1514122 500181 30854 NPC268718 C21H20O8 400.12 -1.9091 2.89 0.74 3 2 103.68 7 5 29 0 InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3 YVCVYCSAAZQOJI-UHFFFAOYSA-N COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O NPC143828 5-Hydroxyauranetin 5-hydroxy-3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL504047 11079623 UNPD51366 NPC143828 C20H20O8 388.12 -1.563 2.78 1.957 2 1 92.68 12 3 28 0 InChI=1S/C20H20O8/c1-23-11-8-6-10(7-9-11)15-17(24-2)13(21)12-14(22)18(25-3)20(27-5)19(26-4)16(12)28-15/h6-9,22H,1-5H3 KBYYZSYVUWCARH-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC NPC86843 5-Hydroxydidrovaltrate [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate CHEMBL556884 45273109 UNPD103978 NPC86843 C22H32O9 440.2 -0.5806 2.89 2.178 9 1 120.89 17 3 31 1 InChI=1S/C22H32O9/c1-12(2)6-17(24)27-9-15-10-28-20(31-18(25)7-13(3)4)19-21(15,26)8-16(30-14(5)23)22(19)11-29-22/h10,12-13,16,19-20,26H,6-9,11H2,1-5H3/t16-,19-,20-,21-,22+/m0/s1 AOLKDXFBABOMHP-ADNIJMRFSA-N CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@]1(O)C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C NPC197425 5-Hydroxyflavone 5-hydroxy-2-phenylchromen-4-one CHEMBL16807 68112 ZINC000000057676 37084 NPC197425 C15H10O3 238.06 -0.9639 2.78 4.126 1 1 46.53 2 3 18 0 InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H IYBLVRRCNVHZQJ-UHFFFAOYSA-N Oc1cccc2c1c(=O)cc(o2)c1ccccc1 NPC107482 5-Hydroxymethyl-Furfural 5-(hydroxymethyl)furan-2-carbaldehyde CHEMBL185885 237332 ZINC000000900788 40742 NPC107482 C6H6O3 126.03 -0.7952 1.79 0.422 2 1 50.44 3 1 9 0 InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2 NOEGNKMFWQHSLB-UHFFFAOYSA-N OCc1ccc(o1)C=O NPC305542 5-Hydroxynoracronycine 6,11-dihydroxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one CHEMBL447169 5378702 UNPD178887 NPC305542 C19H17NO4 323.12 -0.1611 3 2.057 2 2 70 5 4 24 0 InChI=1S/C19H17NO4/c1-19(2)8-7-10-14(24-19)9-13(22)15-17(10)20(3)16-11(18(15)23)5-4-6-12(16)21/h4-9,21-22H,1-3H3 JZQDCDLYNFZBIG-UHFFFAOYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(n2C)c(O)ccc1 NPC138865 5-Isothiocyanatopent-1-Ene 5-isothiocyanatopent-1-ene CHEMBL3593943 87436 UNPD184928 16875 NPC138865 C6H9NS 127.05 0.7268 1.9 3.005 1 0 44.45 4 0 8 0 InChI=1S/C6H9NS/c1-2-3-4-5-7-6-8/h2H,1,3-5H2 DBISBKDNOKIADM-UHFFFAOYSA-N C=CCCCN=C=S NPC92111 5-Meo-Dmt 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine CHEMBL7257 1832 UNPD21953 6369 NPC92111 C13H18N2O 218.14 0.0128 2.56 1.695 2 1 28.26 7 2 16 0 InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 ZSTKHSQDNIGFLM-UHFFFAOYSA-N COc1ccc2c(c1)c(CCN(C)C)c[nH]2 NPC231591 5-Methoxy-1,7-Diphenylheptan-3-One 5-methoxy-1,7-diphenylheptan-3-one CHEMBL240485 5319430 26778 NPC231591 C20H24O2 296.18 -0.4596 3.44 7.848 2 0 26.3 10 2 22 1 InChI=1S/C20H24O2/c1-22-20(15-13-18-10-6-3-7-11-18)16-19(21)14-12-17-8-4-2-5-9-17/h2-11,20H,12-16H2,1H3 PVYORFBABSDDNC-UHFFFAOYSA-N COC(CC(=O)CCc1ccccc1)CCc1ccccc1 NPC50720 5-Methoxy-2,2-Dimethyl-6-[(1E)-3-Methylbuta-1,3-Dienyl]Pyrano[2,3-H]Chromen-8-One 5-methoxy-2,2-dimethyl-6-[(1E)-3-methylbuta-1,3-dienyl]pyrano[2,3-h]chromen-8-one CHEMBL2334004 5321265 ZINC000013374861 2035 NPC50720 C20H20O4 324.14 2.7477 3.22 4.255 1 0 44.76 7 3 24 0 InChI=1S/C20H20O4/c1-12(2)6-7-13-17(22-5)15-10-11-20(3,4)24-19(15)14-8-9-16(21)23-18(13)14/h6-11H,1H2,2-5H3/b7-6+ AKGXRWOSGJLLNQ-VOTSOKGWSA-N COc1c2C=CC(Oc2c2c(c1/C=C/C(=C)C)oc(=O)cc2)(C)C NPC41721 5-Methoxy-2-Phenylchromen-4-One 5-methoxy-2-phenylchromen-4-one CHEMBL16685 94525 ZINC000000005954 NPC41721 C16H12O3 252.08 -0.5554 2.89 4.645 1 0 35.53 3 3 19 0 InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3 XRQSPUXANRGDAV-UHFFFAOYSA-N COc1cccc2c1c(=O)cc(o2)c1ccccc1 NPC206924 5-Methoxy-5-Oxopentanoic Acid 5-methoxy-5-oxopentanoic acid CHEMBL1483438 73917 UNPD36658 14463 NPC206924 C6H10O4 146.06 -0.447 1.68 -0.031 4 1 63.6 7 0 10 0 InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8) IBMRTYCHDPMBFN-UHFFFAOYSA-N COC(=O)CCCC(=O)O NPC240915 5-Methoxy-6,7-Methylenedioxycoumarin 9-methoxy-[1,3]dioxolo[4,5-g]chromen-6-one CHEMBL596222 11310556 UNPD170229 NPC240915 C11H8O5 220.04 -0.0845 2.12 1.09 1 0 53.99 2 3 16 0 InChI=1S/C11H8O5/c1-13-10-6-2-3-9(12)16-7(6)4-8-11(10)15-5-14-8/h2-4H,5H2,1H3 JMFRFNCBVYLQJY-UHFFFAOYSA-N COc1c2OCOc2cc2c1ccc(=O)o2 NPC12649 5-Methoxycanthinone CHEMBL508649 259218 UNPD180823 13859 NPC12649 C15H10N2O2 250.07 -0.6656 2.67 3.049 4 0 44.12 2 4 19 0 InChI=1S/C15H10N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-8H,1H3 TXEFUSAHPIYZHD-UHFFFAOYSA-N COc1cc2nccc3c2n(c1=O)c1ccccc31 NPC471826 5-Methoxydihydroseselin 5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one CHEMBL3235993 12112042 NPC471826 C15H16O4 260.1 0.9762 2.67 2.679 1 0 44.76 4 3 19 0 InChI=1S/C15H16O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-5,8H,6-7H2,1-3H3 FFEMDYNYWWCISJ-UHFFFAOYSA-N COc1cc2OC(C)(C)CCc2c2c1ccc(=O)o2 NPC84721 5-Methoxyfuro[2,3-G][3]Benzoxepin 2-(5-methoxyfuro[3,2-i][3]benzoxepin-2-yl)propan-2-ol CHEMBL501403 10084612 UNPD164902 NPC84721 C16H16O4 272.1 -0.3326 2.78 2.77 2 1 51.83 6 3 20 0 InChI=1S/C16H16O4/c1-16(2,17)14-9-10-8-13(18-3)11-4-6-19-7-5-12(11)15(10)20-14/h4-9,17H,1-3H3 KXZSEWYHQCKWLI-UHFFFAOYSA-N COc1cc2cc(oc2c2c1C=COC=C2)C(O)(C)C NPC165970 5''-Methoxyhydnocarpin-D 5,7-dihydroxy-2-[(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one CHEMBL316287 12051137 UNPD203181 NPC165970 C26H22O10 494.12 -2.8458 3.22 1.221 2 4 144.14 11 5 36 0 InChI=1S/C26H22O10/c1-32-21-6-13(7-22(33-2)25(21)31)26-23(11-27)34-17-4-3-12(5-19(17)36-26)18-10-16(30)24-15(29)8-14(28)9-20(24)35-18/h3-10,23,26-29,31H,11H2,1-2H3/t23-,26-/m1/s1 XBXVVTMNRUIPIX-ZEQKJWHPSA-N OC[C@H]1Oc2ccc(cc2O[C@@H]1c1cc(OC)c(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O NPC76748 5-Methoxy-N-Methyltryptamine 2-(5-methoxy-1H-indol-3-yl)-N-methylethanamine CHEMBL58579 16184 UNPD3878 14031 NPC76748 C12H16N2O 204.13 -0.5231 2.45 1.456 2 2 37.05 6 2 15 0 InChI=1S/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3 NFDDCRIHMZGWBP-UHFFFAOYSA-N CNCCc1c[nH]c2c1cc(OC)cc2 NPC30749 5-Methoxynoracronycine 6-hydroxy-11-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one CHEMBL3754791 14463134 UNPD151184 NPC30749 C20H19NO4 337.13 0.2474 3.11 2.576 2 1 59 6 4 25 0 InChI=1S/C20H19NO4/c1-20(2)9-8-11-15(25-20)10-13(22)16-18(11)21(3)17-12(19(16)23)6-5-7-14(17)24-4/h5-10,22H,1-4H3 UNXDMEUOZWETRG-UHFFFAOYSA-N COc1cccc2c1n(C)c1c(c2=O)c(O)cc2c1C=CC(O2)(C)C NPC207584 5-Methoxypodophyllotoxin (5R,5aR,8aR,9R)-5-hydroxy-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL292945 3035544 UNPD55541 NPC207584 C23H24O9 444.14 -1.5524 3 0.815 3 1 101.91 10 5 32 0 InChI=1S/C23H24O9/c1-26-13-5-10(6-14(27-2)20(13)28-3)16-11-7-15-21(32-9-31-15)22(29-4)18(11)19(24)12-8-30-23(25)17(12)16/h5-7,12,16-17,19,24H,8-9H2,1-4H3/t12-,16+,17-,19+/m0/s1 PDQAOYGENRRPQO-UXDKQJBESA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2OC)O NPC152424 5-Methoxypodophyllotoxin-4-Beta-D-Glucoside (5R,5aR,8aR,9R)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL503644 161177 ZINC000042803835 42685 NPC152424 C28H32O13 576.18 -3.2475 3.11 0.151 8 4 171.83 14 6 41 0 InChI=1S/C28H32O13/c1-34-17-4-11(5-18(35-2)26(17)36-3)20-12-6-15-16(39-10-38-15)7-13(12)25(14-9-37-27(33)21(14)20)41-28-24(32)23(31)22(30)19(8-29)40-28/h4-7,14,19-25,28-32H,8-10H2,1-3H3/t14-,19+,20+,21-,22+,23-,24+,25-,28-/m0/s1 NXVJTGLCCSFGAT-QNDDJFOYSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H]3COC(=O)[C@@H]3[C@@H](c3c2cc2OCOc2c3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC173350 5-Methoxyseselin 5-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one CHEMBL479894 290897 ZINC000001569924 14085 NPC173350 C15H14O4 258.09 1.126 2.67 2.488 1 0 44.76 4 3 19 0 InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-8H,1-3H3 ZNMRQYJUVCXNGK-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2c2c1ccc(=O)o2 NPC210456 5-Methyl Uridine 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione CHEMBL106175 445408 UNPD164177 NPC210456 C10H14N2O6 258.09 -1.9934 1.68 -1.601 8 4 122.82 7 2 18 0 InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 DWRXFEITVBNRMK-JXOAFFINSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(C)c(nc1=O)O NPC192209 5-Methyl-11-Propan-2-Ylindolo[3,2-B]Quinoline 5-methyl-11-propan-2-ylindolo[3,2-b]quinoline CHEMBL172137 10731055 UNPD57573 NPC192209 C19H18N2 274.15 0.2336 3.33 5.415 2 0 15.6 4 4 21 1 InChI=1S/C19H18N2/c1-12(2)17-14-9-5-7-11-16(14)21(3)19-13-8-4-6-10-15(13)20-18(17)19/h4-12H,1-3H3 SJPBNUIPWOHEAC-UHFFFAOYSA-N CC(c1c2ccccc2n(c2c1nc1c2cccc1)C)C NPC9639 5-Methyl-1H-Imidazole 5-methyl-1H-imidazole CHEMBL1230309 13195 UNPD116432 NPC9639 C4H6N2 82.05 0.0191 1.68 0.388 2 1 28.68 1 1 6 0 InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6) XLSZMDLNRCVEIJ-UHFFFAOYSA-N Cc1cnc[nH]1 NPC274891 5-O-Cis-Caffeoylquinic Acid Methyl Ester methyl (1S,3R,4R,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate CHEMBL2349427 71720841 ZINC000071316232 NPC274891 C17H20O9 368.11 -1.9452 2.34 -0.126 7 5 153.75 12 2 26 0 InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3-/t12-,13-,15-,17+/m1/s1 MZNIJRAPCCELQX-IMYOCYDQSA-N COC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C\c1ccc(c(c1)O)O)O NPC22222 5-O-Methyl-11-Deoxyalkannin 8-hydroxy-5-methoxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione CHEMBL1099068 46833119 UNPD32225 NPC22222 C17H18O4 286.12 1 2.89 2.134 2 1 63.6 8 2 21 0 InChI=1S/C17H18O4/c1-10(2)5-4-6-11-9-13(19)15-14(21-3)8-7-12(18)16(15)17(11)20/h5,7-9,18H,4,6H2,1-3H3 DOQSBOUHOPLRMV-UHFFFAOYSA-N COc1ccc(c2c1C(=O)C=C(C2=O)CCC=C(C)C)O NPC89664 5-O-Methyl-11-O-Acetylalkannin [(1S)-1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate CHEMBL1097732 46833121 UNPD74603 NPC89664 C19H20O6 344.13 0.806 2.89 1.688 4 1 89.9 11 2 25 0 InChI=1S/C19H20O6/c1-10(2)5-7-15(25-11(3)20)12-9-14(22)17-16(24-4)8-6-13(21)18(17)19(12)23/h5-6,8-9,15,21H,7H2,1-4H3/t15-/m0/s1 ZRTAPXYXXAPASQ-HNNXBMFYSA-N COc1ccc(c2c1C(=O)C=C(C2=O)[C@@H](OC(=O)C)CC=C(C)C)O NPC219313 5'-O-Methyladenosine (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)oxolane-3,4-diol CHEMBL2113536 6480505 UNPD198667 NPC219313 C11H15N5O4 281.11 -1.8706 1.68 -1.719 9 3 128.54 7 3 20 0 InChI=1S/C11H15N5O4/c1-19-2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 MLFJPVLRZZMIIP-IOSLPCCCSA-N COC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N NPC274085 5-O-Methyl-Beta,Beta-Dimethylacrylalkannin [(1S)-1-(8-hydroxy-5-methoxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate CHEMBL1096404 46833402 UNPD55189 NPC274085 C22H24O6 384.16 2.2456 3.22 2.566 4 1 89.9 13 2 28 0 InChI=1S/C22H24O6/c1-12(2)6-8-17(28-19(25)10-13(3)4)14-11-16(24)20-18(27-5)9-7-15(23)21(20)22(14)26/h6-7,9-11,17,23H,8H2,1-5H3/t17-/m0/s1 KOQGEXIRPAMZFA-KRWDZBQOSA-N COc1ccc(c2c1C(=O)C=C(C2=O)[C@@H](OC(=O)C=C(C)C)CC=C(C)C)O NPC243272 5-O-Methylembelin 2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione CHEMBL471270 171489 ZINC000008234343 14340 NPC243272 C18H28O4 308.2 -3.4343 3 6.126 4 1 63.6 14 1 22 2 InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3 KHBJLRRAMCJZLZ-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC NPC220337 5-O-Methylmarcanine D 6-methoxy-4-methyl-1H-benzo[g]quinoline-2,5,10-trione CHEMBL1269160 49831442 UNPD164517 NPC220337 C15H11NO4 269.07 -0.3977 2.56 1.638 3 1 76.49 4 3 20 0 InChI=1S/C15H11NO4/c1-7-6-10(17)16-13-11(7)15(19)12-8(14(13)18)4-3-5-9(12)20-2/h3-6H,1-2H3,(H,16,17) AMXHYKPAYOGDPO-UHFFFAOYSA-N COc1cccc2c1C(=O)c1c(C2=O)nc(cc1C)O NPC65005 5'-Prenylbutein (E)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL253677 11267805 ZINC000014762512 17813 NPC65005 C20H20O5 340.13 0.1335 3.11 3.489 1 4 97.99 11 2 25 0 InChI=1S/C20H20O5/c1-12(2)3-5-14-9-13(10-19(24)20(14)25)4-8-17(22)16-7-6-15(21)11-18(16)23/h3-4,6-11,21,23-25H,5H2,1-2H3/b8-4+ XHTOWVVXFDSBGH-XBXARRHUSA-N CC(=CCc1cc(/C=C/C(=O)c2ccc(cc2O)O)cc(c1O)O)C NPC224475 6-(2,3-Dihydroxy-3-Methylbutyl)-5,7-Dimethoxychromen-2-One 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one CHEMBL1504832 5321961 21407 NPC224475 C16H20O6 308.13 -0.1481 2.56 1.15 3 2 85.22 11 2 22 0 InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3 GLWPLQBQHWYKRK-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c(c1CC(C(O)(C)C)O)OC NPC266743 6-(2-Methylbut-3-En-2-Yl)Furo[3,2-G]Chromen-7-One 6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one CHEMBL1333931 128834 ZINC000000898126 3457 NPC266743 C16H14O3 254.09 1.6487 2.89 4.517 1 0 39.44 4 3 19 0 InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3 FYCCCUNGXGKNJV-UHFFFAOYSA-N C=CC(c1cc2cc3ccoc3cc2oc1=O)(C)C NPC291899 6-(3,3-Dimethylallyl)Seselin 8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-f]chromen-2-one CHEMBL3426665 44556806 UNPD165959 NPC291899 C19H20O3 296.14 3.0552 3.22 4.402 1 0 35.53 6 3 22 0 InChI=1S/C19H20O3/c1-12(2)5-6-14-11-13-7-8-16(20)21-17(13)15-9-10-19(3,4)22-18(14)15/h5,7-11H,6H2,1-4H3 AHNJHIHTDFTTJW-UHFFFAOYSA-N CC(=CCc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2)C NPC2058 6-(3-Hydroxy-4-Methoxystyryl)-4-Methoxy-2H-Pyran-2-One 6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxypyran-2-one CHEMBL1164430 11680638 ZINC000038236131 NPC2058 C15H14O5 274.08 -0.2519 2.56 2.205 3 1 64.99 7 2 20 0 InChI=1S/C15H14O5/c1-18-12-8-11(20-15(17)9-12)5-3-10-4-6-14(19-2)13(16)7-10/h3-9,16H,1-2H3/b5-3+ OCZUPEYJZNWTBK-HWKANZROSA-N COc1cc(/C=C/c2ccc(c(c2)O)OC)oc(=O)c1 NPC58956 6,10-Dimethyl-3-Methylidene-3A,4,5,8,9,11A-Hexahydrocyclodeca[B]Furan-2-One 6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one CHEMBL3193163 556919 NPC58956 C15H20O2 232.15 2.5287 2.89 3.308 2 0 26.3 2 2 17 0 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3 HRYLQFBHBWLLLL-UHFFFAOYSA-N CC1=CC2OC(=O)C(=C)C2CCC(=CCC1)C NPC474681 6,11-Dihydroxy-3-Methyl-3-(4-Methylpent-3-Enyl)Pyrano[2,3-C]Xanthen-7-One 6,11-dihydroxy-3-methyl-3-(4-methylpent-3-enyl)pyrano[2,3-c]xanthen-7-one CHEMBL479289 5465516 NPC474681 C23H22O5 378.15 1.1972 3.44 3.73 1 2 75.99 8 4 28 0 InChI=1S/C23H22O5/c1-13(2)6-5-10-23(3)11-9-14-18(28-23)12-17(25)19-20(26)15-7-4-8-16(24)21(15)27-22(14)19/h4,6-9,11-12,24-25H,5,10H2,1-3H3 LVANTWLBTIEHSX-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)cc(c1c2oc2c(O)cccc2c1=O)O)C NPC141574 6,6'-Methoxygossypol 7-(8-formyl-1,7-dihydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,8-dihydroxy-3-methoxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde CHEMBL112743 375713 UNPD84929 NPC141574 C32H34O8 546.23 0.1002 4.1 5.69 2 4 133.52 19 4 40 1 InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(29(37)25(17)19(11-33)27(35)31(21)39-7)24-16(6)10-18-22(14(3)4)32(40-8)28(36)20(12-34)26(18)30(24)38/h9-14,35-38H,1-8H3 OUHOXIPLBJIWEG-UHFFFAOYSA-N O=Cc1c(O)c(OC)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)OC)O)C(C)C NPC250323 6,7-Dehydroferruginol (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-ol CHEMBL3093126 10978982 UNPD120787 25947 NPC250323 C20H28O 284.21 1.6021 3.55 8.057 0 1 20.23 7 3 21 1 InChI=1S/C20H28O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h7-8,11-13,18,21H,6,9-10H2,1-5H3/t18-,20+/m0/s1 NCHINJPZLGMLCY-AZUAARDMSA-N CC(c1cc2C=C[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C NPC38874 6,7-Dihydroxy-4-Phenylcoumarin 6,7-dihydroxy-4-phenylchromen-2-one CHEMBL1255818 5320203 ZINC000000186764 15724 NPC38874 C15H10O4 254.06 -0.8462 2.67 4.228 1 2 66.76 3 3 19 0 InChI=1S/C15H10O4/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,16-17H TZRNJQYCOSMOJS-UHFFFAOYSA-N O=c1oc2cc(O)c(cc2c(c1)c1ccccc1)O NPC49009 6',7'-Dihydroxybergamottin 4-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one CHEMBL1079119 12082365 ZINC000013829481 NPC49009 C21H24O6 372.16 0.2851 3.11 2.364 3 2 89.13 12 3 27 0 InChI=1S/C21H24O6/c1-13(4-6-18(22)21(2,3)24)8-10-26-20-14-5-7-19(23)27-17(14)12-16-15(20)9-11-25-16/h5,7-9,11-12,18,22,24H,4,6,10H2,1-3H3/b13-8+/t18-/m1/s1 IXZUPBUEKFXTSD-INMULRNOSA-N C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CC[C@H](C(O)(C)C)O NPC314682 6,7-Dimethoxy-1-[(4-Methoxyphenyl)Methyl]-2-Methyl-3,4-Dihydro-1H-Isoquinoline 6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline CHEMBL452500 259676 NPC314682 C20H25NO3 327.18 0.2393 3.22 3.513 1 0 30.93 9 3 24 0 InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3 LZJWNVLTWYMMDJ-UHFFFAOYSA-N COc1ccc(cc1)CC1N(C)CCc2c1cc(OC)c(c2)OC NPC160193 6,7-Dimethoxy-2-Methyl-3,4-Dihydro-1H-Isoquinoline 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline CHEMBL1196025 27694 UNPD141303 NPC160193 C12H17NO2 207.13 0.2907 2.45 1.287 1 0 21.7 5 2 15 0 InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3 TXPPKWZEHFNZOE-UHFFFAOYSA-N COc1cc2CN(C)CCc2cc1OC NPC119669 6,7-Dimethoxy-2-Methyl-3,4-Dihydroisoquinolin-1-One 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one CHEMBL504722 303906 ZINC000000487565 37865 NPC119669 C12H15NO3 221.11 -0.3689 2.34 0.914 2 0 38.77 5 2 16 0 InChI=1S/C12H15NO3/c1-13-5-4-8-6-10(15-2)11(16-3)7-9(8)12(13)14/h6-7H,4-5H2,1-3H3 BDIZBBGNYDRCCA-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN(C2=O)C NPC182842 6,7-Dimethoxy-3-(2,4,5-Trimethoxyphenyl)Chromen-4-One 6,7-dimethoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one CHEMBL234933 632958 UNPD133639 NPC182842 C20H20O7 372.12 -0.9257 2.89 2.181 1 0 72.45 11 3 27 0 InChI=1S/C20H20O7/c1-22-14-8-18(25-4)16(23-2)6-11(14)13-10-27-15-9-19(26-5)17(24-3)7-12(15)20(13)21/h6-10H,1-5H3 ADVSBKKAOLGTQF-UHFFFAOYSA-N COc1cc(OC)c(cc1OC)c1coc2c(c1=O)cc(c(c2)OC)OC NPC124302 6,7-Dimethoxy-3-(6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinolin-5-Yl)-3H-2-Benzofuran-1-One 6,7-dimethoxy-3-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one CHEMBL1256868 1309 NPC124302 C21H21NO6 383.14 -0.2155 3 2.577 3 0 66.46 6 5 28 0 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3 JZUTXVTYJDCMDU-UHFFFAOYSA-N COc1c(OC)ccc2c1C(=O)OC2C1N(C)CCc2c1cc1OCOc1c2 NPC233780 6,7-Dimethoxy-3H-2-Benzofuran-1-One 6,7-dimethoxy-3H-2-benzofuran-1-one CHEMBL1333869 68437 UNPD123952 13626 NPC233780 C10H10O4 194.06 -0.1831 2.12 1.499 2 0 44.76 4 2 14 0 InChI=1S/C10H10O4/c1-12-7-4-3-6-5-14-10(11)8(6)9(7)13-2/h3-4H,5H2,1-2H3 ORFFGRQMMWVHIB-UHFFFAOYSA-N COc1c(OC)ccc2c1C(=O)OC2 NPC224342 6,8-Bis(3-Methylbut-2-Enyl)-9,10-Dihydrophenanthrene-2,3,5,7-Tetrol 6,8-bis(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol CHEMBL1535695 480818 UNPD158771 NPC224342 C24H28O4 380.2 2.0384 3.66 4.583 0 4 80.92 12 3 28 0 InChI=1S/C24H28O4/c1-13(2)5-8-17-16-10-7-15-11-20(25)21(26)12-19(15)22(16)24(28)18(23(17)27)9-6-14(3)4/h5-6,11-12,25-28H,7-10H2,1-4H3 YJJXCOSDPIJFJR-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c1cc(O)c(cc1CC2)O)C NPC75049 6,8-Di(Gamma,Gamma-Dimethylallyl)-4',7-Dihydroxyflavanone (2S)-7-hydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL560504 45267937 UNPD111802 NPC75049 C25H28O4 392.2 2.4007 3.77 4.8 1 2 66.76 11 3 29 0 InChI=1S/C25H28O4/c1-15(2)5-7-18-13-21-22(27)14-23(17-8-10-19(26)11-9-17)29-25(21)20(24(18)28)12-6-16(3)4/h5-6,8-11,13,23,26,28H,7,12,14H2,1-4H3/t23-/m0/s1 MLXUEMGNSDHQTJ-QHCPKHFHSA-N CC(=CCc1c2O[C@@H](CC(=O)c2cc(c1O)CC=C(C)C)c1ccc(cc1)O)C NPC175943 6,8-Dihydroxy-3-Methylisocoumarin 6,8-dihydroxy-3-methylisochromen-1-one CHEMBL559789 5280627 ZINC000006522158 NPC175943 C10H8O4 192.04 -0.5512 2.12 1.301 2 2 66.76 3 2 14 0 InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3 OHHKDUWFPNAEHQ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)cc(oc2=O)C NPC171916 6,8-Diprenylorobo 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one CHEMBL2442947 21148065 ZINC000014727604 NPC171916 C25H26O6 422.17 1.2469 3.55 3.918 1 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-13(2)5-8-16-22(28)17(9-6-14(3)4)25-21(23(16)29)24(30)18(12-31-25)15-7-10-19(26)20(27)11-15/h5-7,10-12,26-29H,8-9H2,1-4H3 OAUIRSVJXOFAOO-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C NPC469935 6-[(2E)-3,7-Dimethylocta-2,6-Dienyl]-5,7-Dihydroxy-8-(2-Methylbutanoyl)-4-Phenylchromen-2-One 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-4-phenylchromen-2-one CHEMBL1277774 11306030 NPC469935 C30H34O5 474.24 2.0577 4.21 8.137 2 2 83.83 16 3 35 1 InChI=1S/C30H34O5/c1-6-20(5)27(32)26-29(34)22(16-15-19(4)12-10-11-18(2)3)28(33)25-23(17-24(31)35-30(25)26)21-13-8-7-9-14-21/h7-9,11,13-15,17,20,33-34H,6,10,12,16H2,1-5H3/b19-15+ NTNREFYHTKELSQ-XDJHFCHBSA-N CCC(C(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2c1ccccc1)O)C NPC162939 6-[(3E,5E,7S)-5,7-Dimethyl-2-Oxonona-3,5-Dienyl]-2,4-Dihydroxy-3-Methylbenzaldehyde 6-[(3E,5E,7S)-5,7-dimethyl-2-oxonona-3,5-dienyl]-2,4-dihydroxy-3-methylbenzaldehyde CHEMBL1456313 16745396 ZINC000013485075 NPC162939 C19H24O4 316.17 0.472 3.11 3.992 2 2 74.6 13 1 23 0 InChI=1S/C19H24O4/c1-5-12(2)8-13(3)6-7-16(21)9-15-10-18(22)14(4)19(23)17(15)11-20/h6-8,10-12,22-23H,5,9H2,1-4H3/b7-6+,13-8+/t12-/m0/s1 SRUILBLGVMJFPG-YDROHTJRSA-N CC[C@@H](/C=C(/C=C/C(=O)Cc1cc(O)c(c(c1C=O)O)C)\C)C NPC155763 6-[2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4-Oxochromen-3-Yl]Oxy-3,4,5-Trihydroxyoxane-2-Carboxylic Acid 6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL1506682 12004528 NPC155763 C21H18O13 478.07 -4.7899 2.34 -0.197 8 8 223.67 12 4 34 1 InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) DUBCCGAQYVUYEU-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(C(=O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O NPC193906 6-Acetonyldihydrochelerythrine 1-[(13S)-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl]propan-2-one CHEMBL250267 185516 ZINC000000900902 NPC193906 C24H23NO5 405.16 -0.5603 3.44 3.074 2 0 57.23 8 5 30 0 InChI=1S/C24H23NO5/c1-13(26)9-18-22-15(7-8-19(27-3)24(22)28-4)16-6-5-14-10-20-21(30-12-29-20)11-17(14)23(16)25(18)2/h5-8,10-11,18H,9,12H2,1-4H3/t18-/m0/s1 VGTQLFWIJIABSU-SFHVURJKSA-N COc1c(OC)ccc2c1[C@H](CC(=O)C)N(C)c1c2ccc2c1cc1OCOc1c2 NPC193169 6-Acetyl-5,8-Dihydroxy-2-Methoxy-7-Methyl-1,4-Naphthoquinone 6-acetyl-5,8-dihydroxy-2-methoxy-7-methylnaphthalene-1,4-dione CHEMBL3094516 72737556 UNPD230052 NPC193169 C14H12O6 276.06 -1.1976 2.34 -0.105 4 2 100.9 7 2 20 0 InChI=1S/C14H12O6/c1-5-9(6(2)15)14(19)10-7(16)4-8(20-3)13(18)11(10)12(5)17/h4,17,19H,1-3H3 PHRQNTXVBVJWJE-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)c(O)c(c(c2O)C(=O)C)C NPC254603 6-Acetyl-5-Hydroxy-2-Methoxy-7-Methyl-[1,4]Naphthoquinone 6-acetyl-5-hydroxy-2-methoxy-7-methylnaphthalene-1,4-dione CHEMBL322776 158739 ZINC000006070261 26485 NPC254603 C14H12O5 260.07 -0.7373 2.45 1.069 4 1 80.67 6 2 19 0 InChI=1S/C14H12O5/c1-6-4-8-12(14(18)11(6)7(2)15)9(16)5-10(19-3)13(8)17/h4-5,18H,1-3H3 SSHJHOVVYKCJJI-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)cc(c(c2O)C(=O)C)C NPC67584 6Alpha-Acetoxyisoinuviscolide [(3aS,5aS,8R,8aS,9S,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate CHEMBL1911139 57399052 UNPD68397 NPC67584 C17H22O5 306.15 0.712 2.78 1.338 5 1 72.83 6 3 22 0 InChI=1S/C17H22O5/c1-8-7-12-13(9(2)16(19)22-12)15(21-10(3)18)14-11(8)5-6-17(14,4)20/h7,11-15,20H,2,5-6H2,1,3-4H3/t11-,12+,13-,14+,15+,17-/m1/s1 PLSCGWSBZMOKAA-RURKYGKJSA-N CC(=O)O[C@H]1[C@H]2[C@H](C=C([C@@H]3[C@@H]1[C@](C)(O)CC3)C)OC(=O)C2=C NPC78307 6-Alpha-Hydroxysugiol (4aS,10R,10aS)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one CHEMBL3814903 12114761 ZINC000028520743 NPC78307 C20H28O3 316.2 0.1237 3.33 5.537 2 2 57.53 8 3 23 1 InChI=1S/C20H28O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,17-18,21,23H,6-8H2,1-5H3/t17-,18-,20+/m0/s1 VQGOEQIXFUUUQP-CMKODMSKSA-N O[C@H]1C(=O)c2cc(C(C)C)c(cc2[C@@]2([C@@H]1C(C)(C)CCC2)C)O NPC293890 6Beta,19-Diacetoxy-1Alpha,6Beta-Dihydroxy-7,16-Dioxoent-Abieta-15(17)-Ene [(1R,2S,4S,4aS,4bR,7R,8aR,10S,10aS)-2-acetyloxy-4,10-dihydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate CHEMBL1641876 50901035 UNPD179078 NPC293890 C24H34O8 450.23 -1.0596 3.22 1.713 8 2 127.2 13 3 32 0 InChI=1S/C24H34O8/c1-12(10-25)15-6-7-17-16(8-15)20(29)21(30)22-23(4,11-31-13(2)26)19(32-14(3)27)9-18(28)24(17,22)5/h10,15-19,21-22,28,30H,1,6-9,11H2,2-5H3/t15-,16-,17-,18+,19+,21-,22-,23-,24-/m1/s1 MTEJSIXALGJBGG-JWWKOUDBSA-N O=CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]2(C)[C@@H](O)C[C@@H]([C@@]1(C)COC(=O)C)OC(=O)C)O NPC474719 6Beta-Hydroxy-3-Oxolup-20(29)-En-28-Oic Acid (1R,3aS,5aR,5bR,7R,7aR,11aR,11bR,13aS,13bR)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid CHEMBL480109 44559177 NPC474719 C30H46O4 470.34 2.1529 4.32 6.926 4 2 74.6 10 5 34 1 InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-21-27(5)12-11-22(32)26(3,4)24(27)20(31)16-29(21,28)7/h18-21,23-24,31H,1,8-16H2,2-7H3,(H,33,34)/t18-,19-,20+,21+,23+,24-,27+,28+,29+,30-/m0/s1 FIADIPXEFYWJQV-SYNJDHFQSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC[C@@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C(=O)O NPC291028 6-Beta-Hydroxy-3-Oxo-Olean-12-En-28-Oic Acid (4aS,6aR,6aS,6bR,8R,8aR,12aR,14bS)-8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid CHEMBL490345 44593478 UNPD152478 NPC291028 C30H46O4 470.34 1.9332 4.32 6.571 4 2 74.6 10 5 34 1 InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-21,23,31H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21+,23-,27+,28+,29+,30-/m0/s1 GBMBQYFNPMVAMS-BOTRXSTOSA-N O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1CC(CC2)(C)C)C(=O)O NPC142583 6Beta-Hydroxygenipin methyl (1R,4aS,5R,7aS)-1,5-dihydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate CHEMBL2316923 71577496 UNPD222112 NPC142583 C11H14O6 242.08 -1.7474 2.01 -1.721 6 3 96.22 7 2 17 0 InChI=1S/C11H14O6/c1-16-10(14)6-4-17-11(15)8-5(3-12)2-7(13)9(6)8/h2,4,7-9,11-13,15H,3H2,1H3/t7-,8-,9+,11-/m1/s1 QMBSLGFBNUKGRJ-SDNRWEOFSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](O)C=C2CO)O NPC471087 6Beta-Hydroxystemofoline CHEMBL2368529 73345325 NPC471087 C22H31NO6 405.22 -1.972 3.11 1.956 7 1 77.46 10 5 29 0 InChI=1S/C22H31NO6/c1-5-6-7-21-14-8-12-15-10(2)17(18-16(26-4)11(3)20(25)27-18)29-22(15,28-14)19(21)13(24)9-23(12)21/h10,12-15,17-19,24H,5-9H2,1-4H3/t10-,12-,13+,14+,15+,17?,18?,19+,21-,22-/m0/s1 UYJQMJHUNWUKTG-YLMSMMQMSA-N CCCC[C@@]12[C@H]3C[C@@H]4N1C[C@H]([C@H]2[C@]1(O3)[C@@H]4[C@@H](C(O1)C1OC(=O)C(=C1OC)C)C)O NPC110158 6-Bromo-1H-Indole-3-Carbaldehyde 6-bromo-1H-indole-3-carbaldehyde CHEMBL3358229 2794830 UNPD30499 NPC110158 C9H6BrNO 222.96 0.276 2.12 2.753 2 1 32.86 2 2 12 0 InChI=1S/C9H6BrNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H WCCLQCBKBPTODV-UHFFFAOYSA-N O=Cc1c[nH]c2c1ccc(c2)Br NPC158949 6-Dehydrogingerdione (1E,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,3-dien-5-one CHEMBL555195 22321203 ZINC000101802852 NPC158949 C17H22O4 290.15 -1.288 2.89 3.644 2 2 66.76 12 1 21 0 InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,19-20H,3-6H2,1-2H3/b9-7+,15-12- FZWNRFAUDBWSKY-QNQPVOBRSA-N CCCCCC(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O NPC5322 6-Deoxyisojacareubin 6,11-dihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one CHEMBL3327040 5464641 ZINC000013485105 NPC5322 C18H14O5 310.08 -0.4307 2.89 2.014 1 2 75.99 4 4 23 0 InChI=1S/C18H14O5/c1-18(2)7-6-9-13(23-18)8-12(20)14-15(21)10-4-3-5-11(19)16(10)22-17(9)14/h3-8,19-20H,1-2H3 XWRLBJDPJRDNKF-UHFFFAOYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(o2)c(O)ccc1 NPC164386 6-Dihydroparadol 4-(3-hydroxydecyl)-2-methoxyphenol CHEMBL1094101 10378937 NPC164386 C17H28O3 280.2 -2.9251 3 4.748 1 2 49.69 14 1 20 0 InChI=1S/C17H28O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,15,18-19H,3-9,11H2,1-2H3 DFOMASIWHAPFEW-UHFFFAOYSA-N CCCCCCCC(CCc1ccc(c(c1)OC)O)O NPC130591 6-Epi-Clusianone CHEMBL1629877 NA UNPD120424 NPC130591 C33H42O4 502.31 4.4808 4.65 9.863 4 1 71.44 17 3 37 1 InChI=1S/C33H42O4/c1-21(2)14-15-25-20-32(18-16-22(3)4)28(35)26(27(34)24-12-10-9-11-13-24)29(36)33(30(32)37,31(25,7)8)19-17-23(5)6/h9-14,16-17,25,35H,15,18-20H2,1-8H3/t25-,32-,33+/m0/s1 JXKKYQPCNJMAHZ-DZMJNENTSA-N CC(=CC[C@]12C[C@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccccc1)CC=C(C)C)(C)C)C NPC470327 6-Geranyl-3',5,5',7-Tetrahydroxy-4'-Methoxyflavanone 2-(3,5-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL2011405 57520592 NPC470327 C26H30O7 454.2 0.7831 3.55 2.782 1 4 116.45 15 3 33 0 InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)8-9-17-18(27)12-23-24(25(17)31)19(28)13-22(33-23)16-10-20(29)26(32-4)21(30)11-16/h6,8,10-12,22,27,29-31H,5,7,9,13H2,1-4H3/b15-8+ GMGRYHOHJJROMP-OVCLIPMQSA-N COc1c(O)cc(cc1O)C1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O NPC226025 6-Geranyl-5,7-Dihydroxy-3',4'-Dimethoxyflavanone (2S)-2-(3,4-dimethoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL3581355 24854121 UNPD141967 NPC226025 C27H32O6 452.22 1.6519 3.77 4.264 1 2 85.22 15 3 33 0 InChI=1S/C27H32O6/c1-16(2)7-6-8-17(3)9-11-19-20(28)14-25-26(27(19)30)21(29)15-23(33-25)18-10-12-22(31-4)24(13-18)32-5/h7,9-10,12-14,23,28,30H,6,8,11,15H2,1-5H3/b17-9+/t23-/m0/s1 XMWZSFFOJPSCLZ-VAPFXODJSA-N COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O NPC289201 6-Hydroxy-1,7-Diphenyl-4-En-3-Heptanone (E)-6-hydroxy-1,7-diphenylhept-4-en-3-one CHEMBL240908 24755150 26765 NPC289201 C19H20O2 280.15 -0.2538 3.33 7.27 2 1 37.3 8 2 21 1 InChI=1S/C19H20O2/c20-18(12-11-16-7-3-1-4-8-16)13-14-19(21)15-17-9-5-2-6-10-17/h1-10,13-14,19,21H,11-12,15H2/b14-13+ TYZZLIGGENRWEF-BUHFOSPRSA-N O=C(/C=C/C(Cc1ccccc1)O)CCc1ccccc1 NPC7569 6-Hydroxy-2-Phenethyl-Chromen-4-One 6-hydroxy-2-(2-phenylethyl)chromen-4-one CHEMBL358544 5318315 ZINC000012353749 10615 NPC7569 C17H14O3 266.09 -0.6459 3 5.109 1 1 46.53 4 3 20 1 InChI=1S/C17H14O3/c18-13-7-9-17-15(10-13)16(19)11-14(20-17)8-6-12-4-2-1-3-5-12/h1-5,7,9-11,18H,6,8H2 QIYUDFMVCDXKBQ-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)cc(o2)CCc1ccccc1 NPC82336 6-Hydroxy-4-(4-Hydroxy-3-Methoxyphenyl)-3-Hydroxymethyl-7-Methoxy-3,4-Dihydro-2-Naphthaldehyde (3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-3,4-dihydronaphthalene-2-carbaldehyde CHEMBL486209 9998370 ZINC000014435292 NPC82336 C20H20O6 356.13 -1.7007 3 1.063 2 3 96.22 10 3 26 0 InChI=1S/C20H20O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-9,15,20,22-24H,10H2,1-2H3/t15-,20-/m0/s1 PATMJUOZIPKVAS-YWZLYKJASA-N O=CC1=Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O NPC22519 6-Hydroxy-5,7-Dimethoxy-2-(4-Methoxyphenyl)Chromen-4-One 6-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL77695 243760 UNPD144746 NPC22519 C18H16O6 328.09 -1.1193 2.78 2.161 1 1 74.22 8 3 24 0 InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)17(20)18(16)23-3/h4-9,20H,1-3H3 XYHIVQHSXGOAQP-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2OC)O)OC NPC475761 6-Hydroxy-6-(2-Oxocyclopentyl)Indolo[2,1-B]Quinazolin-12-One 6-hydroxy-6-(2-oxocyclopentyl)indolo[2,1-b]quinazolin-12-one CHEMBL514757 24970647 NPC475761 C20H16N2O3 332.12 -1.7514 3.11 2.745 5 1 69.97 2 5 25 0 InChI=1S/C20H16N2O3/c23-17-11-5-8-14(17)20(25)13-7-2-4-10-16(13)22-18(24)12-6-1-3-9-15(12)21-19(20)22/h1-4,6-7,9-10,14,25H,5,8,11H2 NRHPRGPVMBPMKF-UHFFFAOYSA-N O=c1c2ccccc2nc2n1c1ccccc1C2(O)C1CCCC1=O NPC475607 6-Hydroxy-6-(2-Oxodecyl)Indolo[2,1-B]Quinazolin-12-One 6-hydroxy-6-(2-oxodecyl)indolo[2,1-b]quinazolin-12-one CHEMBL509181 24970646 NPC475607 C25H28N2O3 404.21 -3.2162 3.66 6.635 5 1 69.97 11 4 30 1 InChI=1S/C25H28N2O3/c1-2-3-4-5-6-7-12-18(28)17-25(30)20-14-9-11-16-22(20)27-23(29)19-13-8-10-15-21(19)26-24(25)27/h8-11,13-16,30H,2-7,12,17H2,1H3 FVKQQBYLKYVOGQ-UHFFFAOYSA-N CCCCCCCCC(=O)CC1(O)c2nc3ccccc3c(=O)n2c2c1cccc2 NPC474081 6-Hydroxy-6-(3-Oxopentan-2-Yl)Indolo[2,1-B]Quinazolin-12-One 6-hydroxy-6-(3-oxopentan-2-yl)indolo[2,1-b]quinazolin-12-one CHEMBL460270 24970701 NPC474081 C20H18N2O3 334.13 -1.2282 3.11 3.514 5 1 69.97 6 4 25 0 InChI=1S/C20H18N2O3/c1-3-17(23)12(2)20(25)14-9-5-7-11-16(14)22-18(24)13-8-4-6-10-15(13)21-19(20)22/h4-12,25H,3H2,1-2H3 KRSSDHONRPUAMT-UHFFFAOYSA-N CCC(=O)C(C1(O)c2nc3ccccc3c(=O)n2c2c1cccc2)C NPC14822 6'-Hydroxy-7'-Methoxybergamottin 4-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]furo[3,2-g]chromen-7-one CHEMBL1651089 53316972 UNPD71915 NPC14822 C22H26O6 386.17 0.6936 3.22 2.883 3 1 78.13 13 3 28 0 InChI=1S/C22H26O6/c1-14(5-7-19(23)22(2,3)25-4)9-11-27-21-15-6-8-20(24)28-18(15)13-17-16(21)10-12-26-17/h6,8-10,12-13,19,23H,5,7,11H2,1-4H3/b14-9+/t19-/m1/s1 DXUCGAHPDLXISA-CECLQJIQSA-N COC([C@@H](CC/C(=C/COc1c2ccoc2cc2c1ccc(=O)o2)/C)O)(C)C NPC163398 6-Hydroxycoumarin 6-hydroxychromen-2-one CHEMBL243263 99477 ZINC000001757340 9944 NPC163398 C9H6O3 162.03 -0.1903 2.12 1.532 1 1 46.53 1 2 12 0 InChI=1S/C9H6O3/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5,10H CJIJXIFQYOPWTF-UHFFFAOYSA-N Oc1ccc2c(c1)ccc(=O)o2 NPC275772 6-Hydroxyluteolin 2-(3,4-dihydroxyphenyl)-5,6,7-trihydroxychromen-4-one CHEMBL464107 5281642 ZINC000006092198 10350 NPC275772 C15H10O7 302.04 -2.8051 2.34 0.928 1 5 127.45 6 3 22 0 InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)11-4-9(18)13-12(22-11)5-10(19)14(20)15(13)21/h1-5,16-17,19-21H VYAKIUWQLHRZGK-UHFFFAOYSA-N Oc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)O)O NPC58716 6-Hydroxyluteolin 7-O-Beta-D-Glucopyranoside 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL469621 185766 ZINC000031502638 NPC58716 C21H20O12 464.1 -4.552 2.45 -0.609 6 8 206.6 12 4 33 1 InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1 HYPKUHLLPBGDLF-IAAKTDFRSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC3583 6-Hydroxyluteolin 7-O-Laminaribioside 7-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxychromen-4-one CHEMBL498848 11570897 UNPD126984 NPC3583 C27H30O17 626.15 -6.2989 2.56 -2.575 11 11 285.75 18 5 44 2 InChI=1S/C27H30O17/c28-6-15-19(34)22(37)23(38)26(42-15)44-25-20(35)16(7-29)43-27(24(25)39)41-14-5-13-17(21(36)18(14)33)11(32)4-12(40-13)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-20,22-31,33-39H,6-7H2/t15-,16-,19-,20-,22+,23-,24-,25+,26+,27-/m1/s1 YNOSNIYDHUBEBU-HGKFCXGKSA-N OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O NPC93653 6-Methoxy-1-Methyl-2-Phenylquinolin-4-One 6-methoxy-1-methyl-2-phenylquinolin-4-one CHEMBL1415524 622180 UNPD49341 NPC93653 C17H15NO2 265.11 -0.2858 3 5.059 2 0 29.54 4 3 20 1 InChI=1S/C17H15NO2/c1-18-15-9-8-13(20-2)10-14(15)17(19)11-16(18)12-6-4-3-5-7-12/h3-11H,1-2H3 GFUAPSNFZWUMBP-UHFFFAOYSA-N COc1ccc2c(c1)c(=O)cc(n2C)c1ccccc1 NPC131204 6-Methoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-7-Ol 6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol CHEMBL593001 280225 ZINC000000338406 4121 NPC131204 C11H15NO2 193.11 -0.1178 2.34 0.768 1 1 32.7 4 2 14 0 InChI=1S/C11H15NO2/c1-12-4-3-8-6-11(14-2)10(13)5-9(8)7-12/h5-6,13H,3-4,7H2,1-2H3 FELOSQQXIHRUSH-UHFFFAOYSA-N COc1cc2CCN(Cc2cc1O)C NPC207656 6-Methoxycyclohexane-1,2,3,4,5-Pentol 6-methoxycyclohexane-1,2,3,4,5-pentol CHEMBL171890 230881 18289 NPC207656 C7H14O6 194.08 -2.6557 1.57 -1.797 6 5 110.38 7 1 13 0 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3 DSCFFEYYQKSRSV-UHFFFAOYSA-N COC1C(O)C(O)C(C(C1O)O)O NPC193238 6-Methoxyquinoline-4-Carboxylic Acid 6-methoxyquinoline-4-carboxylic acid CHEMBL1396390 345824 UNPD24054 NPC193238 C11H9NO3 203.06 -0.2916 2.23 1.61 3 1 59.42 4 2 15 0 InChI=1S/C11H9NO3/c1-15-7-2-3-10-9(6-7)8(11(13)14)4-5-12-10/h2-6H,1H3,(H,13,14) XXLFLUJXWKXUGS-UHFFFAOYSA-N COc1ccc2c(c1)c(ccn2)C(=O)O NPC239854 6-Methyl-5,6,6A,7-Tetrahydro-4H-Dibenzo[De,G]Quinoline (6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline CHEMBL281357 10421583 UNPD100678 NPC239854 C17H17N 235.14 0.3947 3.22 5.701 1 0 3.24 1 4 18 1 InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3/t16-/m1/s1 BZKUYNBAFQJRDM-MRXNPFEDSA-N CN1CCc2c3[C@H]1Cc1ccccc1c3ccc2 NPC7018 6-Methyl-7,8-Dihydro-5H-[1,3]Dioxolo[4,5-G]Isoquinoline 6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline CHEMBL2140445 22301 UNPD155561 NPC7018 C11H13NO2 191.09 0.0916 2.34 1.214 1 0 21.7 1 3 14 0 InChI=1S/C11H13NO2/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-5H,2-3,6-7H2,1H3 XNZFFRJWTVYMBF-UHFFFAOYSA-N CN1CCc2c(C1)cc1c(c2)OCO1 NPC87403 6'-O-(1-Hydroxy-4-Oxo-Cyclohexanacetyl)Acteoside [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[2-(1-hydroxy-4-oxocyclohexyl)acetyl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL555032 44140015 UNPD69669 NPC87403 C37H46O18 778.27 -4.322 3.55 0.26 14 9 288.66 25 5 55 3 InChI=1S/C37H46O18/c1-18-29(45)30(46)31(47)36(52-18)55-34-32(48)35(50-13-10-20-3-6-23(40)25(42)15-20)53-26(17-51-28(44)16-37(49)11-8-21(38)9-12-37)33(34)54-27(43)7-4-19-2-5-22(39)24(41)14-19/h2-7,14-15,18,26,29-36,39-42,45-49H,8-13,16-17H2,1H3/b7-4+/t18-,26+,29-,30+,31+,32+,33+,34+,35+,36-/m0/s1 PMMYCTDNPFFVSX-JUQAZGJBSA-N O=C1CCC(CC1)(O)CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC228331 6-O-(2-Carbonyl-3-Methylbutanoyl)Scutehenanine A [(1R,2S,3R,4R,4aS,8aR)-3-hydroxy-3,4,8,8a-tetramethyl-1-(3-methyl-2-oxobutanoyl)oxy-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate CHEMBL1078660 44557017 UNPD143141 NPC228331 C31H37NO8 551.25 2.2745 3.88 3.312 9 1 129.09 16 4 40 0 InChI=1S/C31H37NO8/c1-18(2)24(34)28(36)39-25-26(40-27(35)21-10-8-14-32-16-21)31(6,37)29(4,13-12-20-15-23(33)38-17-20)22-11-7-9-19(3)30(22,25)5/h8-10,12-16,18,22,25-26,37H,7,11,17H2,1-6H3/b13-12+/t22-,25+,26+,29-,30+,31+/m1/s1 HIVFEOLTCPRWLR-QIDHMWRMSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1cccnc1)OC(=O)C(=O)C(C)C)C NPC104961 6-O-Acetyldihydrohelenalin [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate CHEMBL425554 442145 ZINC000004097997 1748 NPC104961 C17H22O5 306.15 0.3432 2.78 1.473 5 0 69.67 6 3 22 0 InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9+,11+,12-,14-,15+,17+/m1/s1 NEIIKBWBBCJSQU-HESYKRBGSA-N CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C NPC304179 6-O-Acetylscutehenanine A [(1R,2S,3R,4R,4aS,8aR)-1-acetyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate CHEMBL1078787 44556880 UNPD104523 NPC304179 C28H33NO7 495.23 1.8139 3.66 3.112 8 1 112.02 13 4 36 0 InChI=1S/C28H33NO7/c1-17-8-6-10-21-26(3,12-11-19-14-22(31)34-16-19)28(5,33)24(23(27(17,21)4)35-18(2)30)36-25(32)20-9-7-13-29-15-20/h7-9,11-15,21,23-24,33H,6,10,16H2,1-5H3/b12-11+/t21-,23+,24+,26-,27+,28+/m1/s1 DARAPLZWBKPWQG-GNSXTQCCSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@](C)(O)[C@]([C@@H]2[C@]1(C)C(=CCC2)C)(C)/C=C/C1=CC(=O)OC1 NPC219677 6-O-Caffeoyl-Beta-D-Fructofuranosyl-(2->1)-Alpha-D-Glucopyranoside [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL455088 10346004 UNPD102653 NPC219677 C21H28O14 504.15 -4.5008 2.23 -1.745 12 9 236.06 18 3 35 2 InChI=1S/C21H28O14/c22-6-12-16(28)19(31)21(8-23,34-12)35-20-18(30)17(29)15(27)13(33-20)7-32-14(26)4-2-9-1-3-10(24)11(25)5-9/h1-5,12-13,15-20,22-25,27-31H,6-8H2/b4-2+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1 UZUDNVXQOKQTDO-WXOUDWAJSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC470572 6'-Ocaffeoylgoodyeroside [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3S)-5-oxooxolan-3-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL2071306 70693126 NPC470572 C19H22O11 426.12 -2.4926 2.34 -0.387 9 5 172.21 12 3 30 0 InChI=1S/C19H22O11/c20-11-3-1-9(5-12(11)21)2-4-14(22)28-8-13-16(24)17(25)18(26)19(30-13)29-10-6-15(23)27-7-10/h1-5,10,13,16-21,24-26H,6-8H2/b4-2+/t10-,13+,16+,17-,18+,19+/m0/s1 CYEFUTNNSBRMEB-ICCSCHITSA-N O=C1OC[C@H](C1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC34293 6'-O-Coumaroyl-1'-O-[2-(3,4-Dihydroxyphenyl)Ethyl]-Beta-D-Glucopyranoside [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL469622 11719580 UNPD132051 NPC34293 C23H26O10 462.15 -2.5906 2.89 1.806 7 6 166.14 15 3 33 1 InChI=1S/C23H26O10/c24-15-5-1-13(2-6-15)4-8-19(27)32-12-18-20(28)21(29)22(30)23(33-18)31-10-9-14-3-7-16(25)17(26)11-14/h1-8,11,18,20-26,28-30H,9-10,12H2/b8-4+/t18-,20-,21+,22-,23-/m1/s1 DNMNWOHCZHSQAI-FZYQUXMESA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC286809 6'-O-Feruloyl-Desglucouzarin [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL510977 44573470 UNPD35131 NPC286809 C39H52O12 712.35 -1.5612 4.43 4.199 10 5 181.44 17 7 51 0 InChI=1S/C39H52O12/c1-37-13-10-24(18-23(37)6-7-27-26(37)11-14-38(2)25(12-15-39(27,38)46)22-17-32(42)48-19-22)50-36-35(45)34(44)33(43)30(51-36)20-49-31(41)9-5-21-4-8-28(40)29(16-21)47-3/h4-5,8-9,16-17,23-27,30,33-36,40,43-46H,6-7,10-15,18-20H2,1-3H3/b9-5+/t23-,24-,25+,26-,27+,30+,33+,34-,35+,36+,37-,38+,39-/m0/s1 OQQLWHSEFACXNN-SDSYWWGPSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O NPC70422 6-O-Isovaleryldihydrohelenalin [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 3-methylbutanoate CHEMBL452752 14656908 UNPD114073 NPC70422 C20H28O5 348.19 0.941 3.11 2.803 5 0 69.67 9 3 25 0 InChI=1S/C20H28O5/c1-10(2)8-16(22)25-18-17-12(4)19(23)24-14(17)9-11(3)13-6-7-15(21)20(13,18)5/h6-7,10-14,17-18H,8-9H2,1-5H3/t11-,12+,13+,14-,17-,18+,20+/m1/s1 XOSUIROVCFABAY-QUQQNCTQSA-N CC(CC(=O)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)[C@H]2C)C NPC118423 6-Oxo-7,11,13-Labdatriene-16,15-Olide 4-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one CHEMBL1288184 52942511 UNPD166898 NPC118423 C20H26O3 314.19 2.0812 3.33 4.694 3 0 43.37 6 3 23 0 InChI=1S/C20H26O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6-8,12,15,17H,5,9-11H2,1-4H3/b7-6+/t15-,17-,20+/m0/s1 WFORKFWUKJWGDY-FKGFIRTRSA-N O=C1OCC=C1/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C NPC81483 6S,9S-Roseoside (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one CHEMBL444196 10317980 ZINC000031154896 4033 NPC81483 C19H30O8 386.19 -0.991 2.67 -0.464 8 5 136.68 14 2 27 0 InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1 SWYRVCGNMNAFEK-PUVRWCMWSA-N OC[C@H]1O[C@@H](O[C@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC319282 7-(3,4-Dihydroxyphenyl)-5-Hydroxy-1-(4-Hydroxy-3-Methoxyphenyl)Heptan-3-One 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one CHEMBL256966 21577376 NPC319282 C20H24O6 360.16 -2.3008 3 1.893 2 4 107.22 14 2 26 0 InChI=1S/C20H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,15,21,23-25H,2-3,6-7,12H2,1H3 MSLIBNPPWWCGPY-UHFFFAOYSA-N COc1cc(CCC(=O)CC(CCc2ccc(c(c2)O)O)O)ccc1O NPC179777 7-(4-Hydroxy-3-Methoxy-Phenyl)-1-Phenyl-Hept-4-En-3-One (E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one CHEMBL594765 5318278 ZINC000014504378 26792 NPC179777 C20H22O3 310.16 4.00E-04 3.33 5.994 1 1 46.53 10 2 23 1 InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)9-5-6-10-18(21)13-11-16-7-3-2-4-8-16/h2-4,6-8,10,12,14-15,22H,5,9,11,13H2,1H3/b10-6+ NOHMOWQGVDSLNY-UXBLZVDNSA-N COc1cc(CC/C=C/C(=O)CCc2ccccc2)ccc1O NPC121740 7-(6'r-Hydroxy-3',7'-Dimethyl-2'e,7'-Octadienyloxy)Coumarin 7-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienoxy]chromen-2-one CHEMBL2346911 13965525 ZINC000013374370 NPC121740 C19H22O4 314.15 1.4593 3.11 3.089 2 1 55.76 10 2 23 0 InChI=1S/C19H22O4/c1-13(2)17(20)8-4-14(3)10-11-22-16-7-5-15-6-9-19(21)23-18(15)12-16/h5-7,9-10,12,17,20H,1,4,8,11H2,2-3H3/b14-10+/t17-/m1/s1 OWAQHJLCKMIPKB-IDKBZEPQSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(=C)C)O NPC205178 7-(Benzo[D][1,3]Dioxol-5-Yl)-1-(Piperidin-1-Yl)Hepta-2,4,6-Trien-1-One (2E,4E,6E)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one CHEMBL324315 10244953 ZINC000014657880 NPC205178 C19H21NO3 311.15 -0.4816 3.11 3.861 2 0 38.77 5 3 23 0 InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1+,8-4+,9-5+ DLKOUKNODPCIHZ-UMYWTXKFSA-N O=C(N1CCCCC1)/C=C/C=C/C=C/c1ccc2c(c1)OCO2 NPC274721 7,11B-Dihydro-6H-Indeno[2,1-C]Chromene-3,6A,9,10-Tetrol 7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol CHEMBL1370456 222515 2594 NPC274721 C16H14O5 286.08 -1.9489 2.67 1.037 1 4 90.15 4 4 21 0 InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2 UWHUTZOCTZJUKC-UHFFFAOYSA-N Oc1ccc2c(c1)OCC1(C2c2cc(O)c(cc2C1)O)O NPC156953 7,2'-Dihydroxy-4',5'-Dimethoxyisoflavone 7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one CHEMBL430186 5316763 ZINC000014758958 5833 NPC156953 C17H14O6 314.08 -1.6909 2.67 1.587 1 2 85.22 7 3 23 0 InChI=1S/C17H14O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-8,18-19H,1-2H3 UYOJEKMKWXYOEQ-UHFFFAOYSA-N COc1cc(c(cc1OC)O)c1coc2c(c1=O)ccc(c2)O NPC260895 7,3',4'-Trihydroxy-3-Methoxyflavone 2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxychromen-4-one CHEMBL126121 9839293 UNPD82337 NPC260895 C16H12O6 300.06 -2.2764 2.56 2.236 2 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-16-14(20)10-4-3-9(17)7-13(10)22-15(16)8-2-5-11(18)12(19)6-8/h2-7,17-19H,1H3 VBXMLZNGZPQAEI-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc(c2)O)c1ccc(c(c1)O)O NPC113089 7,3',4'-Trimethoxyflavone 2-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one CHEMBL13473 154227 ZINC000000057905 NPC113089 C18H16O5 312.1 -0.659 2.89 3.124 1 0 53.99 7 3 23 0 InChI=1S/C18H16O5/c1-20-12-5-6-13-14(19)10-16(23-17(13)9-12)11-4-7-15(21-2)18(8-11)22-3/h4-10H,1-3H3 VSFZYCDPDWSYSS-UHFFFAOYSA-N COc1ccc2c(c1)oc(cc2=O)c1ccc(c(c1)OC)OC NPC195202 7,3',4'-Tri-O-Methylluteolin 2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one CHEMBL468876 5272653 ZINC000013838615 10791 NPC195202 C18H16O6 328.09 -1.1193 2.78 2.161 1 1 74.22 8 3 24 0 InChI=1S/C18H16O6/c1-21-11-7-12(19)18-13(20)9-15(24-17(18)8-11)10-4-5-14(22-2)16(6-10)23-3/h4-9,19H,1-3H3 HIXDQWDOVZUNNA-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)OC NPC100049 7,7''-Di-O-Methylamentoflavone 5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one CHEMBL1208793 13871759 ZINC000058598919 NPC100049 C32H22O10 566.12 -2.952 3.88 3.34 2 4 151.98 11 6 42 0 InChI=1S/C32H22O10/c1-39-18-10-21(35)30-22(36)12-26(41-28(30)11-18)16-5-8-20(34)19(9-16)29-27(40-2)14-24(38)31-23(37)13-25(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-35,38H,1-2H3 SVIMIMQAVRQGEK-UHFFFAOYSA-N COc1cc(O)c2c(c1c1cc(ccc1O)c1cc(=O)c3c(o1)cc(cc3O)OC)oc(cc2=O)c1ccc(cc1)O NPC469965 7,8-Dihydrocalanolide B CHEMBL138469 65061 NPC469965 C22H28O5 372.19 0.1276 3.33 3.696 2 1 64.99 8 4 27 0 InChI=1S/C22H28O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h10-12,18,24H,6-9H2,1-5H3/t11-,12-,18-/m0/s1 YPUTYHJWWMYIGF-PZROIBLQSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)CCc1c1c2[C@@H](O)[C@H]([C@@H](O1)C)C NPC168803 7,8-Dihydroxyflavone 7,8-dihydroxy-2-phenylchromen-4-one CHEMBL75267 1880 ZINC000000057657 NPC168803 C15H10O4 254.06 -1.4242 2.67 3.592 1 2 66.76 3 3 19 0 InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H COCYGNDCWFKTMF-UHFFFAOYSA-N Oc1ccc2c(c1O)oc(cc2=O)c1ccccc1 NPC241341 7-[(2E)-3,7-Dimethylocta-2,6-Dienoxy]-6-Methoxychromen-2-One 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one CHEMBL2346913 5319406 ZINC000015253754 13839 NPC241341 C20H24O4 328.17 2.8641 3.22 4.63 1 0 44.76 11 2 24 0 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+ NLNMITFNBJXRRP-XNTDXEJSSA-N COc1cc2ccc(=O)oc2cc1OC/C=C(/CCC=C(C)C)\C NPC8856 7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(Hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyoxan-2-Yl]Oxy-2-(3,4-Dihydroxyphenyl)-5-Hydroxychromen-4-One 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one CHEMBL506935 25104522 UNPD167169 NPC8856 C27H30O16 610.15 -5.8386 2.67 -1.612 11 10 265.52 17 5 43 2 InChI=1S/C27H30O16/c28-7-17-20(34)22(36)24(38)26(41-17)43-25-23(37)21(35)18(8-29)42-27(25)39-10-4-13(32)19-14(33)6-15(40-16(19)5-10)9-1-2-11(30)12(31)3-9/h1-6,17-18,20-32,34-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1 QCVPRHKLLVFRHV-BYJQLNSESA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC29734 7-[(E,6R)-6-Hydroxy-7-Methoxy-3,7-Dimethyloct-2-Enoxy]Chromen-2-One 7-[(E,6R)-6-hydroxy-7-methoxy-3,7-dimethyloct-2-enoxy]chromen-2-one CHEMBL2346910 15008366 UNPD83459 NPC29734 C20H26O5 346.18 0.8477 3.11 3.244 3 1 64.99 13 2 25 0 InChI=1S/C20H26O5/c1-14(5-9-18(21)20(2,3)23-4)11-12-24-16-8-6-15-7-10-19(22)25-17(15)13-16/h6-8,10-11,13,18,21H,5,9,12H2,1-4H3/b14-11+/t18-/m1/s1 HODOWBFKRLQCBH-GPZRYRNASA-N COC([C@@H](CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C)O)(C)C NPC2363 7-[(E,6R)-7-Chloro-6-Hydroxy-3,7-Dimethyloct-2-Enoxy]Chromen-2-One 7-[(E,6R)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one CHEMBL2346912 71717738 UNPD111930 NPC2363 C19H23ClO4 350.13 1.6438 3 4.014 2 1 55.76 12 2 24 0 InChI=1S/C19H23ClO4/c1-13(4-8-17(21)19(2,3)20)10-11-23-15-7-5-14-6-9-18(22)24-16(14)12-15/h5-7,9-10,12,17,21H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1 LJKOFXGMGDOURN-JIIJFUIFSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(Cl)(C)C)O NPC28510 7Alpha-Hydroxy-7H-Mitragynine methyl (E)-2-[(2S,3S,7aS,12bS)-3-ethyl-7a-hydroxy-8-methoxy-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate CHEMBL61630 44301524 ZINC000013473311 10527 NPC28510 C23H30N2O5 414.22 -1.9222 3.22 2.018 6 1 80.59 11 4 30 0 InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(27)20-17(7-6-8-19(20)29-3)24-21(23)18(25)11-15(14)16(13-28-2)22(26)30-4/h6-8,13-15,18,27H,5,9-12H2,1-4H3/b16-13+/t14-,15+,18+,23+/m1/s1 RYENLSMHLCNXJT-CYXFISRXSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@]1(C2=Nc2c1c(OC)ccc2)O)/C(=O)OC NPC322283 7-Amino-4-Hydroxynaphthalene-2-Sulfonic Acid 7-amino-4-hydroxynaphthalene-2-sulfonic acid CHEMBL220259 6868 NPC322283 C10H9NO4S 239.03 -1.7517 1.9 0.054 4 3 109 4 2 16 0 InChI=1S/C10H9NO4S/c11-7-1-2-9-6(3-7)4-8(5-10(9)12)16(13,14)15/h1-5,12H,11H2,(H,13,14,15) KYARBIJYVGJZLB-UHFFFAOYSA-N Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O NPC25351 7-Benzoylnimbocinol [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] benzoate CHEMBL1774389 54580354 UNPD85222 NPC25351 C33H36O5 512.26 1.6013 4.54 6.006 4 0 73.58 9 6 38 1 InChI=1S/C33H36O5/c1-30(2)24-18-27(38-29(36)20-9-7-6-8-10-20)33(5)23(31(24,3)15-12-26(30)35)11-14-32(4)25(33)17-22(34)28(32)21-13-16-37-19-21/h6-10,12-13,15-17,19,23-24,27-28H,11,14,18H2,1-5H3/t23-,24+,27-,28-,31-,32-,33-/m1/s1 BNCQITGVZDTXDN-RCNGYQEYSA-N O=C(c1ccccc1)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C NPC148458 7Beta-Hydroxycucurbitacin B [(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(2S,7S,8S,9S,10R,13R,14S,16R,17R)-2,7,16-trihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate CHEMBL540461 44139608 UNPD196577 NPC148458 C32H46O9 574.31 0.1978 3.99 1.539 9 4 158.43 19 4 41 0 InChI=1S/C32H46O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h10-12,18-21,24-25,34-36,40H,13-15H2,1-9H3/b11-10+/t18-,19+,20+,21-,24+,25+,29+,30-,31-,32+/m1/s1 JWTLSWGHJPRCIB-JLEYTYLISA-N CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2[C@@H](O)C=C2[C@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C NPC28862 7Beta-Hydroxysitosterol (3S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol CHEMBL455367 12309569 UNPD179880 39602 NPC28862 C29H50O2 430.38 0.7269 4.43 9.776 2 2 40.46 14 4 31 1 InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-27,30-31H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1 SXJVFYZNUGGHRG-PZHNMUJHSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C NPC470573 7Beta-O-Methylmorroniside methyl (1S,3R,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate CHEMBL2071307 70682590 NPC470573 C18H28O11 420.16 -3.1679 2.23 -0.821 11 4 153.37 13 3 29 1 InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8+,10+,11+,12+,13+,14-,15+,17-,18+/m0/s1 IZODPOCIKVLNIL-QFTSMDQASA-N CO[C@@H]1O[C@@H](C)[C@@H]2[C@H](C1)C(=CO[C@H]2O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC NPC219573 7-Dehyroabietanone (4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one CHEMBL428568 11289118 UNPD187664 9 NPC219573 C20H28O 284.21 1.2362 3.55 8.101 1 0 17.07 6 3 21 1 InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20+/m0/s1 ISHVJVXYPLFKAL-AZUAARDMSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(cc2)C(C)C)C NPC76458 7-Demethoxyegonol Oleate 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (Z)-octadec-9-enoate CHEMBL1834809 56600473 UNPD204087 NPC76458 C36H48O5 560.35 -2.8648 4.87 12.742 2 0 57.9 22 4 41 2 InChI=1S/C36H48O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h9-10,20-23,25-27H,2-8,11-19,24,28H2,1H3/b10-9- GIGIGVBVJACSBJ-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCCCc1ccc2c(c1)cc(o2)c1ccc2c(c1)OCO2 NPC82733 7-Demethoxyegonol-9(Z),12(Z)Linoleate 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate CHEMBL1834807 56600472 UNPD204088 NPC82733 C36H46O5 558.33 -1.4706 4.87 12.415 2 0 57.9 21 4 41 2 InChI=1S/C36H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h6-7,9-10,20-23,25-27H,2-5,8,11-19,24,28H2,1H3/b7-6-,10-9- AABHSZUTAUSICN-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1ccc2c(c1)cc(o2)c1ccc2c(c1)OCO2 NPC91234 7-Hydroxy Aristolochic A 9-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid CHEMBL600828 1941 ZINC000003606156 NPC91234 C17H11NO8 357.05 -0.3945 2.34 1.616 2 2 128.36 7 4 26 0 InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21) UCLGCTLOEZZSLA-UHFFFAOYSA-N COc1c(O)ccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O NPC172262 7-Hydroxy-2-(4-Hydroxyphenyl)Chromen-4-One 7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL294878 5282073 ZINC000000057658 40936 NPC172262 C15H10O4 254.06 -1.4242 2.67 2.53 1 2 66.76 3 3 19 0 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H LCAWNFIFMLXZPQ-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O NPC228661 7-Hydroxy-2-Methyl-3-Phenylchromen-4-One 7-hydroxy-2-methyl-3-phenylchromen-4-one CHEMBL489340 5380976 ZINC000001003581 NPC228661 C16H12O3 252.08 -0.6133 2.89 4.729 1 1 46.53 3 3 19 0 InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3 BBCDTCKKROIGAB-UHFFFAOYSA-N Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C NPC7013 7-Hydroxy-3-(4-Hydroxyphenyl)-5-Methoxychromen-4-One 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one CHEMBL1479463 5748551 ZINC000013124366 36229 NPC7013 C16H12O5 284.07 -1.6391 2.67 2.031 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 YSINCDVRUMTOPK-UHFFFAOYSA-N COc1cc(O)cc2c1c(=O)c(co2)c1ccc(cc1)O NPC256612 7-Hydroxy-3',4',6,8-Tetrtamethoxyflavone 2-(3,4-dimethoxyphenyl)-7-hydroxy-6,8-dimethoxychromen-4-one CHEMBL2409234 72204299 UNPD210981 NPC256612 C19H18O7 358.11 -1.1711 2.78 1.717 1 1 83.45 10 3 26 0 InChI=1S/C19H18O7/c1-22-13-6-5-10(7-15(13)23-2)14-9-12(20)11-8-16(24-3)17(21)19(25-4)18(11)26-14/h5-9,21H,1-4H3 ORHYNAPTVRQMKM-UHFFFAOYSA-N COc1ccc(cc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2)OC)O NPC292487 7-Hydroxy-3',4'-Methylenedioxy-Flavone (2S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-ol CHEMBL407133 466078 UNPD68757 NPC292487 C16H14O4 270.09 -1.1931 2.78 2.935 0 1 47.92 2 4 20 0 InChI=1S/C16H14O4/c17-12-4-1-10-2-5-13(20-15(10)8-12)11-3-6-14-16(7-11)19-9-18-14/h1,3-4,6-8,13,17H,2,5,9H2/t13-/m0/s1 DGOAORIWKTZFLK-ZDUSSCGKSA-N Oc1ccc2c(c1)O[C@@H](CC2)c1ccc2c(c1)OCO2 NPC139839 7-Hydroxy-6-Methoxy-3-(4'-Hydroxybenzyl)Coumarin 7-hydroxy-3-[(4-hydroxyphenyl)methyl]-6-methoxychromen-2-one CHEMBL1080242 44479224 ZINC000049033068 NPC139839 C17H14O5 298.08 -0.3351 2.78 2.622 1 2 75.99 6 3 22 0 InChI=1S/C17H14O5/c1-21-16-8-11-7-12(6-10-2-4-13(18)5-3-10)17(20)22-15(11)9-14(16)19/h2-5,7-9,18-19H,6H2,1H3 AEFXNURLAGMDLH-UHFFFAOYSA-N COc1cc2cc(Cc3ccc(cc3)O)c(=O)oc2cc1O NPC92830 7-Hydroxy-8-Methoxychromen-2-One 7-hydroxy-8-methoxychromen-2-one CHEMBL2331585 5316302 ZINC000013481600 NPC92830 C10H8O4 192.04 -0.2421 2.12 1.088 1 1 55.76 3 2 14 0 InChI=1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3 HAQWEMHXSIRYBE-UHFFFAOYSA-N COc1c(O)ccc2c1oc(=O)cc2 NPC58865 7-Hydroxycadalin 3,8-dimethyl-5-propan-2-ylnaphthalen-2-ol CHEMBL451475 608115 ZINC000013381371 9868 NPC58865 C15H18O 214.14 1.3966 3 5.755 0 1 20.23 6 2 16 1 InChI=1S/C15H18O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5-9,16H,1-4H3 RIWNMJBJRPCUBX-UHFFFAOYSA-N Cc1cc2c(ccc(c2cc1O)C)C(C)C NPC57601 7-Hydroxyflavone 7-hydroxy-2-phenylchromen-4-one CHEMBL276915 5281894 ZINC000005934541 NPC57601 C15H10O3 238.06 -0.9639 2.78 4.126 1 1 46.53 2 3 18 0 InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H MQGPSCMMNJKMHQ-UHFFFAOYSA-N Oc1ccc2c(c1)oc(cc2=O)c1ccccc1 NPC23294 7-Hydroxyheptaphylline 2,7-dihydroxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde CHEMBL1689801 15767846 UNPD184104 NPC23294 C18H17NO3 295.12 0.344 3 3.28 2 3 73.32 7 3 22 0 InChI=1S/C18H17NO3/c1-10(2)3-5-14-17-15(7-11(9-20)18(14)22)13-6-4-12(21)8-16(13)19-17/h3-4,6-9,19,21-22H,5H2,1-2H3 NRWURNOYKGONNZ-UHFFFAOYSA-N O=Cc1cc2c(c(c1O)CC=C(C)C)[nH]c1c2ccc(c1)O NPC301050 7-Methoxy-2-Methyl-3,4-Dihydro-1H-Isoquinolin-6-Ol 7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol CHEMBL3235514 2752173 UNPD113809 NPC301050 C11H15NO2 193.11 -0.1178 2.34 0.768 1 1 32.7 4 2 14 0 InChI=1S/C11H15NO2/c1-12-4-3-8-5-10(13)11(14-2)6-9(8)7-12/h5-6,13H,3-4,7H2,1-2H3 VKAPHOQGGQKBAI-UHFFFAOYSA-N COc1cc2CN(C)CCc2cc1O NPC292998 7-Methoxy-2-Methyl-3-Phenylchromen-4-One 7-methoxy-2-methyl-3-phenylchromen-4-one CHEMBL1322285 354368 ZINC000000520945 NPC292998 C17H14O3 266.09 -0.2048 3 5.248 1 0 35.53 4 3 20 1 InChI=1S/C17H14O3/c1-11-16(12-6-4-3-5-7-12)17(18)14-9-8-13(19-2)10-15(14)20-11/h3-10H,1-2H3 XRGWZIGGCNSFRY-UHFFFAOYSA-N COc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C NPC109183 7-Methoxychamanetin (2S)-5-hydroxy-8-[(2-hydroxyphenyl)methyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL1835967 56682299 UNPD198937 NPC109183 C23H20O5 376.13 -0.9497 3.44 4.582 1 2 75.99 7 4 28 0 InChI=1S/C23H20O5/c1-27-21-13-19(26)22-18(25)12-20(14-7-3-2-4-8-14)28-23(22)16(21)11-15-9-5-6-10-17(15)24/h2-10,13,20,24,26H,11-12H2,1H3/t20-/m0/s1 YPZIHZGUQNBTAR-FQEVSTJZSA-N COc1cc(O)c2c(c1Cc1ccccc1O)O[C@@H](CC2=O)c1ccccc1 NPC3642 7-Methoxydichamanetin (2S)-5-hydroxy-6,8-bis[(2-hydroxyphenyl)methyl]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL1835969 56656188 UNPD204123 NPC3642 C30H26O6 482.17 -0.9538 4.1 6.152 1 3 96.22 10 5 36 1 InChI=1S/C30H26O6/c1-35-29-21(15-19-11-5-7-13-23(19)31)28(34)27-25(33)17-26(18-9-3-2-4-10-18)36-30(27)22(29)16-20-12-6-8-14-24(20)32/h2-14,26,31-32,34H,15-17H2,1H3/t26-/m0/s1 HUNWUDHAPSHKOD-SANMLTNESA-N COc1c(Cc2ccccc2O)c2O[C@@H](CC(=O)c2c(c1Cc1ccccc1O)O)c1ccccc1 NPC284424 7-Methoxyflavone 7-methoxy-2-phenylchromen-4-one CHEMBL16782 466268 UNPD88528 40776 NPC284424 C16H12O3 252.08 -0.5554 2.89 4.645 1 0 35.53 3 3 19 0 InChI=1S/C16H12O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-10H,1H3 QKNDCRMJDZLFEG-UHFFFAOYSA-N COc1ccc2c(c1)oc(cc2=O)c1ccccc1 NPC150239 7-Methoxyheptaphylline 2-hydroxy-7-methoxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde CHEMBL464275 189688 UNPD66004 NPC150239 C19H19NO3 309.14 0.7525 3.11 3.799 2 2 62.32 8 3 23 0 InChI=1S/C19H19NO3/c1-11(2)4-6-15-18-16(8-12(10-21)19(15)22)14-7-5-13(23-3)9-17(14)20-18/h4-5,7-10,20,22H,6H2,1-3H3 RJWKVZMWLOWCMX-UHFFFAOYSA-N O=Cc1cc2c(c(c1O)CC=C(C)C)[nH]c1c2ccc(c1)OC NPC153885 7-Methyl-8-(4-Methylpent-3-Enyl)-3-Propan-2-Ylnaphthalene-1,2-Dione 7-methyl-8-(4-methylpent-3-enyl)-3-propan-2-ylnaphthalene-1,2-dione CHEMBL328673 372741 ZINC000001630835 NPC153885 C20H24O2 296.18 2.8337 3.44 6.186 2 0 34.14 9 2 22 1 InChI=1S/C20H24O2/c1-12(2)7-6-8-16-14(5)9-10-15-11-17(13(3)4)19(21)20(22)18(15)16/h7,9-11,13H,6,8H2,1-5H3 FWJDKZSXXFWHPR-UHFFFAOYSA-N CC(=CCCc1c(C)ccc2c1C(=O)C(=O)C(=C2)C(C)C)C NPC248007 7-Methylguanine 7-methyl-3H-purine-2,6-dione CHEMBL321248 68374 UNPD88787 NPC248007 C6H6N4O2 166.05 -0.8051 1.46 -0.826 4 2 84.06 3 2 12 0 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) PFWLFWPASULGAN-UHFFFAOYSA-N Oc1nc(O)c2c(n1)ncn2C NPC311830 7-O-Beta-D-Glucopyranoside 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL486391 11294177 ZINC000045495236 NPC311830 C22H22O11 462.12 -3.6832 2.67 0.015 6 6 175.37 12 4 33 1 InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 GAMYVSCDDLXAQW-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC26051 7-O-Methylluteone 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL3809337 441251 ZINC000000896816 14560 NPC26051 C21H20O6 368.13 -0.222 3.11 2.538 1 3 96.22 10 3 27 0 InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3 AZPLXDBZIQMMMT-UHFFFAOYSA-N COc1cc2occ(c(=O)c2c(c1CC=C(C)C)O)c1ccc(cc1O)O NPC198826 7-O-Methylscutellarein 5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one CHEMBL3740428 3084390 ZINC000002386257 20087 NPC198826 C16H12O6 300.06 -1.9363 2.56 1.552 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 UWARRXZVZDFPQU-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1O)O)c1ccc(cc1)O NPC145879 7-Oxositosterol (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one CHEMBL254780 160608 ZINC000005925644 35104 NPC145879 C29H48O2 428.37 1.0285 4.43 9.499 2 1 37.3 13 4 31 1 InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1 ICFXJOAKQGDRCT-ZIHMWMKCSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C NPC281356 7-Prenyloxycoumarin 7-(3-methylbut-2-enoxy)chromen-2-one CHEMBL156692 320362 ZINC000000388776 NPC281356 C14H14O3 230.09 1.6837 2.67 3.252 1 0 35.53 5 2 17 0 InChI=1S/C14H14O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-7,9H,8H2,1-2H3 SMHJTSOVVRGDEO-UHFFFAOYSA-N CC(=CCOc1ccc2c(c1)oc(=O)cc2)C NPC111247 7R,8R-4,9,9'-Trihydroxy-3,3'-Dimethoxy-8-O-4'-Neolignan (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol CHEMBL1760591 13893598 ZINC000033831801 NPC111247 C20H26O7 378.17 -2.4021 2.89 1.128 3 4 108.61 16 2 27 0 InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m1/s1 DBIKJXXBCAHHMC-WOJBJXKFSA-N OCCCc1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO NPC234993 7R-Hydroxy-14-Deoxyandrographolide 4-[2-[(1S,3R,4aS,5R,6R,8aS)-3,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one CHEMBL466745 24879275 ZINC000040395449 29291 NPC234993 C20H30O5 350.21 -0.1349 3.11 2.058 5 3 86.99 9 3 25 0 InChI=1S/C20H30O5/c1-12-14(5-4-13-7-9-25-18(13)24)19(2)8-6-17(23)20(3,11-21)16(19)10-15(12)22/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15-,16+,17-,19+,20+/m1/s1 KNCLIXUHDVRNQB-UQZPWQSVSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1C[C@@H](O)C(=C)[C@H]2CCC1=CCOC1=O)C NPC134072 7S-Hydroxy-14-Deoxyandrographolide 4-[2-[(1S,3S,4aS,5R,6R,8aS)-3,6-dihydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one CHEMBL512623 24879276 ZINC000040394459 30304 NPC134072 C20H30O5 350.21 -0.1349 3.11 2.058 5 3 86.99 9 3 25 0 InChI=1S/C20H30O5/c1-12-14(5-4-13-7-9-25-18(13)24)19(2)8-6-17(23)20(3,11-21)16(19)10-15(12)22/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15+,16+,17-,19+,20+/m1/s1 KNCLIXUHDVRNQB-XWIHJEQYSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1C[C@H](O)C(=C)[C@H]2CCC1=CCOC1=O)C NPC262094 7-Trimethylkaempferol 5-hydroxy-3,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL77686 5468749 ZINC000005733532 10790 NPC262094 C18H16O6 328.09 -1.4594 2.78 2.845 2 1 74.22 8 3 24 0 InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)17-18(23-3)16(20)15-13(19)8-12(22-2)9-14(15)24-17/h4-9,19H,1-3H3 WSQWAMGRHJQANC-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1OC)O NPC165711 8(14)-Podocarpen-13-On-18-Oic Acid (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid CHEMBL2048510 26183540 ZINC000014620030 NPC165711 C17H24O3 276.17 0.3897 3 3.105 3 1 54.37 4 3 20 0 InChI=1S/C17H24O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h10,13-14H,3-9H2,1-2H3,(H,19,20)/t13-,14+,16+,17+/m0/s1 DXXGHDAWCPTRPU-XOSAIJSUSA-N O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O NPC62366 8-(2,3-Dihydroxy-3-Methylbutyl)-7-Methoxychromen-2-One 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one CHEMBL433093 5070783 31509 NPC62366 C15H18O5 278.12 -0.0963 2.56 1.594 3 2 75.99 9 2 20 0 InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3 KGGUASRIGLRPAX-UHFFFAOYSA-N COc1ccc2c(c1CC(C(O)(C)C)O)oc(=O)cc2 NPC59739 8-(2,4-Dihydroxyphenyl)-5-Hydroxy-2,2-Dimethylpyrano[3,2-G]Chromen-6-One 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one CHEMBL221908 15224382 UNPD111186 NPC59739 C20H16O6 352.09 -0.9767 3 2.004 1 3 96.22 6 4 26 0 InChI=1S/C20H16O6/c1-20(2)6-5-12-16(26-20)9-17-18(19(12)24)14(23)8-15(25-17)11-4-3-10(21)7-13(11)22/h3-9,21-22,24H,1-2H3 LXEJWVDCRDILQQ-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1cc(=O)c2c(o1)cc1c(c2O)C=CC(O1)(C)C NPC87394 8-(2-Octylcyclopropen-1-Yl)Octanoic Acid 8-(2-octylcyclopropen-1-yl)octanoic acid CHEMBL3677268 12921 ZINC000008221051 20312 NPC87394 C19H34O2 294.26 -2.6641 3.33 7.386 2 1 37.3 17 1 21 2 InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21) PQRKPYLNZGDCFH-UHFFFAOYSA-N CCCCCCCCC1=C(C1)CCCCCCCC(=O)O NPC100767 8-(4-Hydroxy-4-Methyl-3-Oxopentyl)-7-Methyl-3-Propan-2-Ylnaphthalene-1,2-Dione 8-(4-hydroxy-4-methyl-3-oxopentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione CHEMBL453563 10381845 UNPD159824 NPC100767 C20H24O4 328.17 0.9267 3.22 3.387 4 1 71.44 11 2 24 0 InChI=1S/C20H24O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,24H,8-9H2,1-5H3 VDYQVYQVQLEJQY-UHFFFAOYSA-N O=C(C(O)(C)C)CCc1c(C)ccc2c1C(=O)C(=O)C(=C2)C(C)C NPC104796 8,8-Dimethyl-10H-Pyrano[2,3-H]Chromene-2,9-Dione 8,8-dimethyl-10H-pyrano[2,3-h]chromene-2,9-dione CHEMBL1553601 759294 ZINC000000225561 NPC104796 C14H12O4 244.07 0.481 2.56 1.643 2 0 52.6 2 3 18 0 InChI=1S/C14H12O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6H,7H2,1-2H3 UKSKSIFYCHCZDG-UHFFFAOYSA-N O=c1ccc2c(o1)c1CC(=O)C(Oc1cc2)(C)C NPC475925 8-Alpha-(4-Hydroxysenecioyloxy)Dehydrozaluzanin C [(3R,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-4-hydroxy-3-methylbut-2-enoate CHEMBL518708 44567545 NPC475925 C20H26O6 362.17 0.827 3 -0.057 6 2 93.06 8 3 26 0 InChI=1S/C20H26O6/c1-9(8-21)5-16(23)25-15-6-10(2)13-7-14(22)11(3)17(13)19-18(15)12(4)20(24)26-19/h5,12-15,17-19,21-22H,2-3,6-8H2,1,4H3/b9-5-/t12-,13+,14+,15+,17+,18-,19-/m1/s1 DTHPKFOZPQHUHF-LRIMPVSOSA-N OC/C(=C\C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@@H](C)C(=O)O3)C(=C)[C@H](C2)O)/C NPC305475 8Alpha-Angeloxy-14,15-Dihydroxy-3(4),11(13)-Germacradien-6,12-Olide [(3aR,4R,6R,9E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate CHEMBL389917 44421658 UNPD183843 NPC305475 C20H28O6 364.19 1.1744 3 1.276 6 2 93.06 9 2 26 0 InChI=1S/C20H28O6/c1-4-12(2)19(23)25-16-8-14(10-21)6-5-7-15(11-22)9-17-18(16)13(3)20(24)26-17/h4,7,14,16-18,21-22H,3,5-6,8-11H2,1-2H3/b12-4-,15-7+/t14-,16-,17-,18-/m1/s1 OOKRHFBXNRLUNX-XBGVIYRFSA-N OC[C@@H]1CC/C=C(/CO)\C[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C\C)/C)C(=C)C(=O)O2 NPC38604 8Alpha-Hydroxy-Delta9-Tetrahydrocannabinol (6aR,8S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol CHEMBL3586104 23620581 UNPD7803 NPC38604 C21H30O3 330.22 -0.5485 3.44 4.597 1 2 49.69 10 3 24 0 InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16-,17+/m1/s1 INKUWBOHCFHXTJ-ZACQAIPSSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)[C@H](C1)O)(C)C NPC10154 8Alpha-Hydroxylabda-13(16),14-Dien-19-Yl-(E)-Coumarate [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1689215 14138895 ZINC000066124199 NPC10154 C29H40O4 452.29 1.7802 4.21 7.999 3 2 66.76 14 3 33 1 InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11+/t24-,25+,27+,28-,29+/m0/s1 LXORINFASUBZBQ-JXZRNQGZSA-N C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)/C=C/c1ccc(cc1)O NPC265413 8Alpha-Hydroxylabda-13(16),14-Dien-19-Yl-(Z)-Coumarate [(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL2385623 70698257 ZINC000095912109 NPC265413 C29H40O4 452.29 1.7802 4.21 7.999 3 2 66.76 14 3 33 1 InChI=1S/C29H40O4/c1-6-21(2)8-14-25-28(4)18-7-17-27(3,24(28)16-19-29(25,5)32)20-33-26(31)15-11-22-9-12-23(30)13-10-22/h6,9-13,15,24-25,30,32H,1-2,7-8,14,16-20H2,3-5H3/b15-11-/t24-,25+,27+,28-,29+/m0/s1 LXORINFASUBZBQ-DEYDKXAOSA-N C=CC(=C)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCC[C@]2(C)COC(=O)/C=C\c1ccc(cc1)O NPC255307 8Alpha-Methylacryloxy-14,15-Dihydroxy-3(4),11(13)-Germacradien-6,12-Olide [(3aR,4R,6R,9E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate CHEMBL388763 44421660 UNPD60434 NPC255307 C19H26O6 350.17 0.9746 2.89 0.752 6 2 93.06 8 2 25 0 InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h6,13,15-17,20-21H,1,3-5,7-10H2,2H3/b14-6+/t13-,15-,16-,17-/m1/s1 HWLLDIMNUIOXAQ-MCBKFPHBSA-N OC[C@@H]1CC/C=C(/CO)\C[C@@H]2[C@@H]([C@@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2 NPC150755 8Alpha-Methylacryloxy-14-Hydroxy-15-Al-3(4),11(13)-Germacradien-6,12-Olide [(3aR,4R,6R,9E,11aR)-10-formyl-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate CHEMBL389476 44421659 UNPD50423 NPC150755 C19H24O6 348.16 1.2309 2.89 1.259 6 1 89.9 7 2 25 0 InChI=1S/C19H24O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h6,10,13,15-17,20H,1,3-5,7-9H2,2H3/b14-6+/t13-,15-,16-,17-/m1/s1 ZAUICCJAIJSEIZ-MCBKFPHBSA-N OC[C@@H]1CC/C=C(/C=O)\C[C@@H]2[C@@H]([C@@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2 NPC156681 8Alpha-O-(3,4-Dihydroxy-2-Methylenebutanoyloxy)-15-Oxo-5,7Alphah,6Betah-Eleman-1,3,11(13)-Trien-6,12-Olide [(3aR,4S,6S,7R,7aR)-6-ethenyl-6-methyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate CHEMBL465547 13006379 UNPD104939 NPC156681 C20H24O7 376.15 0.706 2.89 0.728 7 2 110.13 11 2 27 0 InChI=1S/C20H24O7/c1-6-20(5)7-14(26-18(24)11(3)13(23)9-22)15-12(4)19(25)27-17(15)16(20)10(2)8-21/h6,8,13-17,22-23H,1-4,7,9H2,5H3/t13-,14-,15+,16+,17-,20+/m0/s1 UKOKIVWGORCEQR-XFNMEUKGSA-N OC[C@@H](C(=C)C(=O)O[C@H]1C[C@@](C)(C=C)[C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)C(=C)C=O)O NPC308824 8Alpha-O-(3,4-Dihydroxy-2-Methylenebutanoyloxy)Dehydromelitensine [(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3R)-3,4-dihydroxy-2-methylidenebutanoate CHEMBL463085 44566540 ZINC000006499786 NPC308824 C20H26O7 378.17 0.4497 2.89 0.221 7 3 113.29 12 2 27 0 InChI=1S/C20H26O7/c1-6-20(5)7-14(26-18(24)11(3)13(23)9-22)15-12(4)19(25)27-17(15)16(20)10(2)8-21/h6,13-17,21-23H,1-4,7-9H2,5H3/t13-,14-,15+,16+,17-,20+/m0/s1 KUOSLPBZDWVFER-XFNMEUKGSA-N OCC(=C)[C@@H]1[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C[C@@]1(C)C=C)OC(=O)C(=C)[C@H](CO)O NPC170394 8Beta-Hydroxyabieta-9(11),13-Dien-12-One (4bS,8aS,10aR)-10a-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-one CHEMBL243549 44427460 UNPD35828 NPC170394 C20H30O2 302.22 1.4051 3.44 4.974 2 1 37.3 7 3 22 0 InChI=1S/C20H30O2/c1-13(2)14-12-20(22)10-7-16-18(3,4)8-6-9-19(16,5)17(20)11-15(14)21/h11-13,16,22H,6-10H2,1-5H3/t16-,19-,20+/m0/s1 DWDOXTINEVOYSV-FFZOFVMBSA-N CC(C1=C[C@]2(O)CC[C@@H]3[C@](C2=CC1=O)(C)CCCC3(C)C)C NPC211179 8Beta-Hydroxy-Delta9-Tetrahydrocannabinol (6aR,8R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-1,8-diol CHEMBL3586105 169652 UNPD871 NPC211179 C21H30O3 330.22 -0.5485 3.44 4.597 1 2 49.69 10 3 24 0 InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15-,16-,17-/m1/s1 INKUWBOHCFHXTJ-BRWVUGGUSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)[C@@H](C1)O)(C)C NPC164152 8Beta-O-Methyl-4'-Demethoxy-3',4'-Methylenedioxyrocaglaol (1R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-ol CHEMBL2332221 71658107 UNPD219113 NPC164152 C27H26O7 462.17 -1.4714 3.66 5.167 2 1 75.61 9 6 34 1 InChI=1S/C27H26O7/c1-29-18-12-22(30-2)25-23(13-18)34-26(17-9-10-20-21(11-17)33-15-32-20)19(16-7-5-4-6-8-16)14-24(28)27(25,26)31-3/h4-13,19,24,28H,14-15H2,1-3H3/t19-,24+,26-,27+/m0/s1 SKVASQVJEVFEOC-KTWRFPGGSA-N COc1cc2O[C@@]3([C@@](c2c(c1)OC)(OC)[C@@H](C[C@H]3c1ccccc1)O)c1ccc2c(c1)OCO2 NPC33051 8-Deoxygartanin 1,3,5-trihydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one CHEMBL488606 392450 UNPD5204 5275 NPC33051 C23H24O5 380.16 1.956 3.44 3.554 1 3 86.99 11 3 28 0 InChI=1S/C23H24O5/c1-12(2)8-10-14-19(25)16(11-9-13(3)4)23-18(20(14)26)21(27)15-6-5-7-17(24)22(15)28-23/h5-9,24-26H,10-11H2,1-4H3 GVQOVMKBYJKZSY-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c(O)cccc1c2=O)O)C NPC237540 8-Deoxylactucin (3S,3aS,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione CHEMBL448636 14163574 UNPD168729 36903 NPC237540 C15H18O4 262.12 0.2059 2.67 -0.117 4 1 63.6 4 3 19 0 InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14-/m0/s1 SNIFBMIPCYBVSS-LMVZTGKYSA-N OCC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C NPC48803 8-Epihelenalin (3aS,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione CHEMBL1911137 10400473 UNPD136411 9287 NPC48803 C15H18O4 262.12 0.1812 2.67 0.551 4 1 63.6 3 3 19 0 InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1 ZVLOPMNVFLSSAA-GSNHZRAGSA-N C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C NPC284534 8-Epiinuvisolide (3aR,5aS,8R,8aR,9aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one CHEMBL1911141 13817985 UNPD49432 NPC284534 C15H20O3 248.14 0.5661 2.78 1.407 3 1 46.53 2 3 18 0 InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13-,15-/m1/s1 GTYUWNQOOLJZBM-FTQJZPFOSA-N C=C1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@H](C(=C)C2)CC[C@@]1(C)O NPC193881 8-Geranyloxy-5-Methoxypsoralen 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxyfuro[3,2-g]chromen-7-one CHEMBL1934197 6442182 ZINC000005158590 38132 NPC193881 C22H24O5 368.16 2.71 3.33 4.269 1 0 57.9 11 3 27 0 InChI=1S/C22H24O5/c1-14(2)6-5-7-15(3)10-12-26-22-20-17(11-13-25-20)19(24-4)16-8-9-18(23)27-21(16)22/h6,8-11,13H,5,7,12H2,1-4H3/b15-10+ CTPXXQMJFXTTQZ-XNTDXEJSSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OC/C=C(/CCC=C(C)C)\C NPC12022 8-Gingerol (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one CHEMBL1095671 168114 ZINC000001537498 NPC12022 C19H30O4 322.21 -2.8313 3.11 4.025 2 2 66.76 16 1 23 1 InChI=1S/C19H30O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h10,12-13,16,20,22H,3-9,11,14H2,1-2H3/t16-/m0/s1 BCIWKKMTBRYQJU-INIZCTEOSA-N CCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O NPC294300 8-Hydroxy-2-[(1S)-1-Hydroxyethyl]-Naphtho[2,3-B]Furan-4,9-Dione 8-hydroxy-2-[(1S)-1-hydroxyethyl]benzo[f][1]benzofuran-4,9-dione CHEMBL611052 442752 ZINC000000899336 12221 NPC294300 C14H10O5 258.05 -1.6014 2.45 0.702 3 2 87.74 4 3 19 0 InChI=1S/C14H10O5/c1-6(15)10-5-8-12(17)7-3-2-4-9(16)11(7)13(18)14(8)19-10/h2-6,15-16H,1H3/t6-/m0/s1 CKCXAMWUYPZVFL-LURJTMIESA-N C[C@@H](c1cc2c(o1)C(=O)c1c(C2=O)cccc1O)O NPC160623 8-Hydroxycannabinol 6,6,9-trimethyl-3-pentylbenzo[c]chromene-1,8-diol CHEMBL550897 44241652 UNPD108880 NPC160623 C21H26O3 326.19 -0.5889 3.44 5.457 0 2 49.69 10 3 24 1 InChI=1S/C21H26O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-12,22-23H,5-8H2,1-4H3 XUERFRQVGLONMR-UHFFFAOYSA-N CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)c(c1)O)(C)C NPC217447 8-Hydroxycannabinolic Acid A 1,8-dihydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid CHEMBL560418 44139742 UNPD145544 NPC217447 C22H26O5 370.18 -0.8287 3.33 5.677 2 3 86.99 12 3 27 1 InChI=1S/C22H26O5/c1-5-6-7-8-13-10-17-19(20(24)18(13)21(25)26)14-9-12(2)16(23)11-15(14)22(3,4)27-17/h9-11,23-24H,5-8H2,1-4H3,(H,25,26) DMVDJDMFQCOKJW-UHFFFAOYSA-N CCCCCc1cc2OC(C)(C)c3c(c2c(c1C(=O)O)O)cc(c(c3)O)C NPC112937 8-Methoxy-9-Methylfuro[2,3-B]Quinolin-4-One 8-methoxy-9-methylfuro[2,3-b]quinolin-4-one CHEMBL447997 927945 ZINC000000517887 11421 NPC112937 C13H11NO3 229.07 -0.3542 2.45 1.824 2 0 42.68 3 3 17 0 InChI=1S/C13H11NO3/c1-14-11-8(4-3-5-10(11)16-2)12(15)9-6-7-17-13(9)14/h3-7H,1-2H3 VNBUMBNLPGLBML-UHFFFAOYSA-N COc1cccc2c1n(C)c1c(c2=O)cco1 NPC328485 8-Methoxy-9-O-Isobutyrylthymol [2-(2-hydroxy-4-methylphenyl)-2-methoxypropyl] 2-methylpropanoate CHEMBL1795995 11065379 NPC328485 C15H22O4 266.15 0.9393 2.67 2.897 3 1 55.76 12 1 19 0 InChI=1S/C15H22O4/c1-10(2)14(17)19-9-15(4,18-5)12-7-6-11(3)8-13(12)16/h6-8,10,16H,9H2,1-5H3 JUQOFHFHZAKXEM-UHFFFAOYSA-N COC(c1ccc(cc1O)C)(COC(=O)C(C)C)C NPC184063 8-O-(3-Hydroxy-3-Methylbutyryl)Desacylcynaropicrin [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-hydroxy-3-methylbutanoate CHEMBL457308 24862586 UNPD50155 NPC184063 C20H26O6 362.17 0.8539 3 0.34 6 2 93.06 8 3 26 0 InChI=1S/C20H26O6/c1-9-6-14(25-15(22)8-20(4,5)24)17-11(3)19(23)26-18(17)16-10(2)13(21)7-12(9)16/h12-14,16-18,21,24H,1-3,6-8H2,4-5H3/t12-,13-,14-,16-,17+,18+/m0/s1 FSKLYZXJGAAEQB-MGLAFYJRSA-N O=C(CC(O)(C)C)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O NPC281513 8-O-Methyl-11-Deoxyalkannin 5-hydroxy-8-methoxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione CHEMBL1097731 46833120 UNPD182803 NPC281513 C17H18O4 286.12 1 2.89 2.134 2 1 63.6 8 2 21 0 InChI=1S/C17H18O4/c1-10(2)5-4-6-11-9-13(19)15-12(18)7-8-14(21-3)16(15)17(11)20/h5,7-9,18H,4,6H2,1-3H3 OVTNFJRJFLMYCD-UHFFFAOYSA-N COc1ccc(c2c1C(=O)C(=CC2=O)CCC=C(C)C)O NPC220062 8-Prenylapigenin 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL371562 10246505 ZINC000000021406 12770 NPC220062 C20H18O5 338.12 -0.0071 3.11 3.037 1 3 86.99 8 3 25 0 InChI=1S/C20H18O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3 MEHHCBRCXIDGKZ-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)C NPC32739 8-Prenylnaringenin (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL376915 480764 ZINC000000039452 NPC32739 C20H20O5 340.13 0.063 3.11 2.367 1 3 86.99 8 3 25 0 InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 LPEPZZAVFJPLNZ-SFHVURJKSA-N CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)C NPC63187 8-Prenylquercetin 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL193059 9799499 UNPD18070 NPC63187 C20H18O7 370.11 -0.9238 2.89 2.851 2 5 127.45 10 3 27 0 InChI=1S/C20H18O7/c1-9(2)3-5-11-13(22)8-15(24)16-17(25)18(26)19(27-20(11)16)10-4-6-12(21)14(23)7-10/h3-4,6-8,21-24,26H,5H2,1-2H3 ZHTTWVRMGWQEOH-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc(c1ccc(c(c1)O)O)c(c2=O)O)O)C NPC242372 8-Shogaol (E)-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one CHEMBL25893 6442560 UNPD31272 NPC242372 C19H28O3 304.2 -1.4507 3.22 5.363 1 1 46.53 14 1 22 2 InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h9-10,12,14-15,21H,3-8,11,13H2,1-2H3/b10-9+ LGZSMXJRMTYABD-MDZDMXLPSA-N CCCCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O NPC88345 9-(1,3-Benzodioxol-5-Yl)-1-(2,6-Dihydroxyphenyl)Nonan-1-One 9-(1,3-benzodioxol-5-yl)-1-(2,6-dihydroxyphenyl)nonan-1-one CHEMBL1254429 13942402 UNPD32139 NPC88345 C22H26O5 370.18 -3.1179 3.33 6.146 1 2 75.99 12 3 27 1 InChI=1S/C22H26O5/c23-17(22-18(24)10-7-11-19(22)25)9-6-4-2-1-3-5-8-16-12-13-20-21(14-16)27-15-26-20/h7,10-14,24-25H,1-6,8-9,15H2 YBWSTOTVYZXFJA-UHFFFAOYSA-N O=C(c1c(O)cccc1O)CCCCCCCCc1ccc2c(c1)OCO2 NPC116838 9-(3,4-Dimethoxyphenyl)-5-Hydroxy-6H-[2]Benzofuro[5,6-F][1,3]Benzodioxol-8-One 9-(3,4-dimethoxyphenyl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one CHEMBL495476 332529 ZINC000001574725 3531 NPC116838 C21H16O7 380.09 -0.9461 3 2.017 2 1 83.45 6 5 28 0 InChI=1S/C21H16O7/c1-24-14-4-3-10(5-15(14)25-2)18-11-6-16-17(28-9-27-16)7-12(11)20(22)13-8-26-21(23)19(13)18/h3-7,22H,8-9H2,1-2H3 ZYUVOQCJYNAWNV-UHFFFAOYSA-N COc1cc(ccc1OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O NPC190212 9-(3-Methylbutanoyl)-8,10-Dehydrothymol 2-(2-hydroxy-4-methylphenyl)prop-2-enyl 3-methylbutanoate CHEMBL1795986 53262899 UNPD201247 NPC190212 C15H20O3 248.14 1.2218 2.78 3.721 2 1 46.53 10 1 18 0 InChI=1S/C15H20O3/c1-10(2)7-15(17)18-9-12(4)13-6-5-11(3)8-14(13)16/h5-6,8,10,16H,4,7,9H2,1-3H3 IYXKURCVMVQNOD-UHFFFAOYSA-N CC(CC(=O)OCC(=C)c1ccc(cc1O)C)C NPC219809 9,13-Epoxy-16-Norlabda-13E-En-15-Al (2E)-2-[(4aS,7R,8R,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetaldehyde CHEMBL2436605 11208535 ZINC000034397081 NPC219809 C19H30O2 290.22 1.331 3.33 5.722 2 0 26.3 5 3 21 1 InChI=1S/C19H30O2/c1-14-6-7-16-17(2,3)10-5-11-18(16,4)19(14)12-8-15(21-19)9-13-20/h9,13-14,16H,5-8,10-12H2,1-4H3/b15-9+/t14-,16+,18+,19-/m1/s1 NUOORXQOTIGTCT-ZREGWRRISA-N O=C/C=C/1\CC[C@@]2(O1)[C@H](C)CC[C@@H]1[C@]2(C)CCCC1(C)C NPC216092 9-[(2E)-3,7-Dimethylocta-2,6-Dienoxy]Furo[3,2-G]Chromen-7-One 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one CHEMBL1412710 5317564 ZINC000002529828 8325 NPC216092 C21H22O4 338.15 2.7618 3.33 4.713 1 0 48.67 9 3 25 0 InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ SOVNCTNQAWWYAQ-OQLLNIDSSA-N C/C(=C\COc1c2occc2cc2c1oc(=O)cc2)/CCC=C(C)C NPC98748 9-Acetoxy-8,10-Dehydrothymol 3-O-Tiglate [2-(3-acetyloxyprop-1-en-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate CHEMBL1795991 10869933 ZINC000014588599 NPC98748 C17H20O4 288.14 2.3469 2.89 4.128 3 0 52.6 11 1 21 0 InChI=1S/C17H20O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9H,4,10H2,1-3,5H3/b12-6+ YQTJNXJVGGXRFW-WUXMJOGZSA-N C/C=C(/C(=O)Oc1cc(C)ccc1C(=C)COC(=O)C)\C NPC329272 9-Acetoxy-8,10-Epoxythymol 3-O-Tiglate [2-[2-(acetyloxymethyl)oxiran-2-yl]-5-methylphenyl] (E)-2-methylbut-2-enoate CHEMBL1795990 56680552 NPC329272 C17H20O5 304.13 1.4076 2.78 3.455 4 0 65.13 11 2 22 0 InChI=1S/C17H20O5/c1-5-12(3)16(19)22-15-8-11(2)6-7-14(15)17(10-21-17)9-20-13(4)18/h5-8H,9-10H2,1-4H3/b12-5+ XRTYDFQPBORLIK-LFYBBSHMSA-N C/C=C(/C(=O)Oc1cc(C)ccc1C1(COC(=O)C)CO1)\C NPC322569 9-Acetoxythymol 3-O-Tiglate [2-(1-acetyloxypropan-2-yl)-5-methylphenyl] (E)-2-methylbut-2-enoate CHEMBL1795992 11808409 NPC322569 C17H22O4 290.15 1.9684 2.89 4.479 3 0 52.6 12 1 21 0 InChI=1S/C17H22O4/c1-6-12(3)17(19)21-16-9-11(2)7-8-15(16)13(4)10-20-14(5)18/h6-9,13H,10H2,1-5H3/b12-6+ NZQYJWRRXAUWML-WUXMJOGZSA-N C/C=C(/C(=O)Oc1cc(C)ccc1C(COC(=O)C)C)\C NPC7388 9Alpha-Hydroxyfraxinellone-9-O-Beta-D-Glucoside (3R,3aR,6R)-3-(furan-3-yl)-3a,7-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydro-2-benzofuran-1-one CHEMBL437025 24799850 27959 NPC7388 C20H26O9 410.16 -1.788 2.67 -0.433 8 4 138.82 10 4 29 0 InChI=1S/C20H26O9/c1-9-11(27-19-16(24)15(23)14(22)12(7-21)28-19)3-5-20(2)13(9)18(25)29-17(20)10-4-6-26-8-10/h4,6,8,11-12,14-17,19,21-24H,3,5,7H2,1-2H3/t11-,12-,14-,15+,16-,17+,19-,20-/m1/s1 ADZBWASOZUDACU-NRKKNTPLSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C(=C2C)C(=O)O[C@H]3c2cocc2)C)[C@@H]([C@H]([C@@H]1O)O)O NPC186626 9Beta-Hydroxyfraxinellone (3R,3aR,6S)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one CHEMBL257169 478833 ZINC000005964314 28200 NPC186626 C14H16O4 248.1 -0.0411 2.56 0.675 3 1 59.67 4 3 18 0 InChI=1S/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12-,14+/m0/s1 ZCEUBPHEBYXFLM-VHRBIJSZSA-N O=C1O[C@H]([C@]2(C1=C(C)[C@@H](O)CC2)C)c1cocc1 NPC471065 9-Beta-Xylopyranosyl-(-)-Isolariciresinol (2R,3R,4S,5R)-2-[[(2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol CHEMBL2346750 71718945 NPC471065 C25H32O10 492.2 -3.4503 3.11 0.196 6 6 158.3 15 4 35 1 InChI=1S/C25H32O10/c1-32-20-6-12(3-4-17(20)27)22-15-8-18(28)21(33-2)7-13(15)5-14(9-26)16(22)10-34-25-24(31)23(30)19(29)11-35-25/h3-4,6-8,14,16,19,22-31H,5,9-11H2,1-2H3/t14-,16-,19+,22?,23-,24+,25+/m0/s1 TXSJJCSJHIDTDE-QPXBHRGQSA-N OC[C@@H]1Cc2cc(OC)c(cc2C([C@H]1CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O NPC474409 9H-Carbazol-4-Ol 9H-carbazol-4-ol CHEMBL46723 104251 NPC474409 C12H9NO 183.07 -0.8807 2.56 2.904 1 2 36.02 1 3 14 0 InChI=1S/C12H9NO/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13-10/h1-7,13-14H UEOHATPGKDSULR-UHFFFAOYSA-N Oc1cccc2c1c1ccccc1[nH]2 NPC21959 9H-Fluoren-9-Ol 9H-fluoren-9-ol CHEMBL571548 74318 NPC21959 C13H10O 182.07 -0.5107 2.78 4.522 1 1 20.23 1 3 14 0 InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H AFMVESZOYKHDBJ-UHFFFAOYSA-N OC1c2ccccc2c2c1cccc2 NPC255863 9-Hydroxy-10,12-Octadecadienoic Acid (10E,12Z)-9-hydroxyoctadeca-10,12-dienoic acid CHEMBL1077284 5282944 NPC255863 C18H32O3 296.24 -2.0652 3.11 5.929 3 2 57.53 17 0 21 2 InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ NPDSHTNEKLQQIJ-ZJHFMPGASA-N CCCCC/C=C\C=C\C(CCCCCCCC(=O)O)O NPC171968 9-Hydroxy-2,2-Dimethyl-3,4-Dihydrobenzo[G]Chromene-5,10-Dione 9-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione CHEMBL2036874 5320006 ZINC000033832919 15251 NPC171968 C15H14O4 258.09 -0.4045 2.67 1.851 3 1 63.6 3 3 19 0 InChI=1S/C15H14O4/c1-15(2)7-6-9-12(17)8-4-3-5-10(16)11(8)13(18)14(9)19-15/h3-5,16H,6-7H2,1-2H3 MYROJYNCTNKRCD-UHFFFAOYSA-N O=C1C2=C(OC(CC2)(C)C)C(=O)c2c1cccc2O NPC285973 9-Hydroxy-7-(4-Hydroxyphenyl)-[1,3]Dioxolo[4,5-G]Chromen-8-One 9-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one CHEMBL3527329 5281779 ZINC000006536390 31321 NPC285973 C16H10O6 298.05 -1.89 2.56 1.514 1 2 85.22 3 4 22 0 InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2 NUGRQNBDTZWXTP-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OCO1 NPC26615 9-Isobutyryloxy-8,10-Dehydrothymol 2-(2-hydroxy-4-methylphenyl)prop-2-enyl 2-methylpropanoate CHEMBL1795994 14432745 UNPD20404 NPC26615 C14H18O3 234.13 1.3484 2.67 2.937 2 1 46.53 9 1 17 0 InChI=1S/C14H18O3/c1-9(2)14(16)17-8-11(4)12-6-5-10(3)7-13(12)15/h5-7,9,15H,4,8H2,1-3H3 OJQZUKANZQGITH-UHFFFAOYSA-N O=C(C(C)C)OCC(=C)c1ccc(cc1O)C NPC236166 9-Isovaleroxy Balanophonin [(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-5-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-yl]methyl 3-methylbutanoate CHEMBL2442645 72696082 UNPD213169 NPC236166 C25H28O7 440.18 -0.3776 3.44 3.808 3 1 91.29 15 3 32 0 InChI=1S/C25H28O7/c1-15(2)10-23(28)31-14-19-18-11-16(6-5-9-26)12-22(30-4)25(18)32-24(19)17-7-8-20(27)21(13-17)29-3/h5-9,11-13,15,19,24,27H,10,14H2,1-4H3/b6-5+/t19-,24+/m1/s1 OUNVTMYSIGQAQF-UXHIBOPISA-N O=C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2COC(=O)CC(C)C)c1ccc(c(c1)OC)O NPC8219 9-Octadecynoic Acid octadec-9-ynoic acid CHEMBL482804 68167 ZINC000008221125 NPC8219 C18H32O2 280.24 -2.6065 3.22 7.498 2 1 37.3 15 0 20 2 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20) RGTIBVZDHOMOKC-UHFFFAOYSA-N CCCCCCCCC#CCCCCCCCC(=O)O NPC170880 Abamectin Component B1A CHEMBL1630577 6434889 UNPD61235 NPC170880 C48H72O14 872.49 -0.9868 5.2 2.278 14 3 170.06 21 7 62 1 InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 RRZXIRBKKLTSOM-XPNPUAGNSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C NPC309399 Abietic Acid (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid CHEMBL71893 10569 ZINC000002267806 10 NPC309399 C20H30O2 302.22 1.3773 3.44 6.113 2 1 37.3 7 3 22 1 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 RSWGJHLUYNHPMX-ONCXSQPRSA-N CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)C NPC248041 Abrine (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid CHEMBL552941 160511;6921653 ZINC000000056981 NPC248041 C12H14N2O2 218.11 -1.073 2.34 1.596 4 3 65.12 6 2 16 0 InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 CZCIKBSVHDNIDH-NSHDSACASA-N CN[C@H](C(=O)O)Cc1c[nH]c2c1cccc2 NPC169056 Abscisic Acid (2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid CHEMBL379808 5375199 NPC169056 C15H20O4 264.14 1.783 2.67 0.878 4 2 74.6 9 1 19 0 InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- JLIDBLDQVAYHNE-LXGGSRJLSA-N OC(=O)/C=C(\C=C\C1(O)C(=CC(=O)CC1(C)C)C)/C NPC473272 Abyssinin I 5,7-dihydroxy-2-(8-methoxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one CHEMBL389736 44424650 NPC473272 C21H20O6 368.13 -0.4981 3.11 1.853 1 2 85.22 7 4 27 0 InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-18(25-3)20(11)27-21)16-10-15(24)19-14(23)8-13(22)9-17(19)26-16/h4-9,16,22-23H,10H2,1-3H3 SDUMAACMVUGGAC-UHFFFAOYSA-N COc1cc(cc2c1OC(C)(C)C=C2)C1CC(=O)c2c(O1)cc(cc2O)O NPC200761 Abyssinin Ii (2S)-5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL388722 442457 ZINC000004098362 17819 NPC200761 C21H22O6 370.14 0.0112 3.11 1.923 1 3 96.22 10 3 27 0 InChI=1S/C21H22O6/c1-11(2)4-5-12-6-13(7-19(26-3)21(12)25)17-10-16(24)20-15(23)8-14(22)9-18(20)27-17/h4,6-9,17,22-23,25H,5,10H2,1-3H3/t17-/m0/s1 UQFQODVSORPELA-KRWDZBQOSA-N COc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC122365 Abyssinoflavanone Vi (2S)-5,7-dihydroxy-2-[7-(3-methylbut-2-enyl)-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one CHEMBL389650 16737096 UNPD180086 NPC122365 C22H20O5 364.13 0.3692 3.33 2.969 1 2 79.9 7 4 27 0 InChI=1S/C22H20O5/c1-12(2)3-4-13-7-15(8-14-5-6-26-22(13)14)19-11-18(25)21-17(24)9-16(23)10-20(21)27-19/h3,5-10,19,23-24H,4,11H2,1-2H3/t19-/m0/s1 MXJNLOCPZJNQMY-IBGZPJMESA-N CC(=CCc1cc(cc2c1occ2)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC470890 Abyssinoflavanone Vii (2S)-5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL229220 16737250 NPC470890 C25H28O6 424.19 0.7686 3.55 2.274 2 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-13(2)5-6-15-7-16(8-17(25(15)30)9-19(27)14(3)4)22-12-21(29)24-20(28)10-18(26)11-23(24)31-22/h5,7-8,10-11,19,22,26-28,30H,3,6,9,12H2,1-2,4H3/t19?,22-/m0/s1 FZUJHUDJFJCWMT-BPARTEKVSA-N CC(=CCc1cc(cc(c1O)CC(C(=C)C)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC221432 Abyssinone Ii (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL558103 7330517 ZINC000004716494 NPC221432 C20H20O4 324.14 0.5233 3.22 3.33 1 2 66.76 7 3 24 0 InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1 NLTOTZSPOYWSSP-IBGZPJMESA-N CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2)O)C NPC143896 Abyssinone Iv (2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL470454 7330513 UNPD145679 NPC143896 C25H28O4 392.2 2.4007 3.77 4.8 1 2 66.76 11 3 29 0 InChI=1S/C25H28O4/c1-15(2)5-7-17-11-19(12-18(25(17)28)8-6-16(3)4)23-14-22(27)21-10-9-20(26)13-24(21)29-23/h5-6,9-13,23,26,28H,7-8,14H2,1-4H3/t23-/m0/s1 JBQLRZGPTDOWQA-QHCPKHFHSA-N CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2)O)C NPC258630 Abyssinone V (2S)-5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL255890 442153 ZINC000004098005 53 NPC258630 C25H28O5 408.19 1.9404 3.66 3.837 1 3 86.99 12 3 30 0 InChI=1S/C25H28O5/c1-14(2)5-7-16-9-18(10-17(25(16)29)8-6-15(3)4)22-13-21(28)24-20(27)11-19(26)12-23(24)30-22/h5-6,9-12,22,26-27,29H,7-8,13H2,1-4H3/t22-/m0/s1 LQHKFMYWTKORCE-QFIPXVFZSA-N CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC190043 Abyssinone Vi (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one CHEMBL508727 5281219 ZINC000004097695 54 NPC190043 C25H28O4 392.2 2.4712 3.77 5.704 1 3 77.76 14 2 29 1 InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+ PEKZTKWPHQWTIM-KPKJPENVSA-N CC(=CCc1cc(/C=C/C(=O)c2ccc(cc2O)O)cc(c1O)CC=C(C)C)C NPC68104 Abyssinone-Iv-4'-O-Methyl Ether (2S)-7-hydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL470452 11995580 UNPD17658 NPC68104 C26H30O4 406.21 2.8092 3.88 5.319 1 1 55.76 12 3 30 1 InChI=1S/C26H30O4/c1-16(2)6-8-18-12-20(13-19(26(18)29-5)9-7-17(3)4)24-15-23(28)22-11-10-21(27)14-25(22)30-24/h6-7,10-14,24,27H,8-9,15H2,1-5H3/t24-/m0/s1 UOOVGAFDYLDFRW-DEOSSOPVSA-N COc1c(CC=C(C)C)cc(cc1CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2)O NPC131039 Abyssinone-Vi-4-O-Methyl Ether (E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one CHEMBL470865 11995582 UNPD167302 NPC131039 C26H30O4 406.21 2.8797 3.88 6.223 1 2 66.76 15 2 30 1 InChI=1S/C26H30O4/c1-17(2)6-9-20-14-19(15-21(26(20)30-5)10-7-18(3)4)8-13-24(28)23-12-11-22(27)16-25(23)29/h6-8,11-16,27,29H,9-10H2,1-5H3/b13-8+ AHQPCANDOCWXDN-MDWZMJQESA-N COc1c(CC=C(C)C)cc(cc1CC=C(C)C)/C=C/C(=O)c1ccc(cc1O)O NPC231772 Acacetin 5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL243664 5280442 ZINC000003871358 35396 NPC231772 C16H12O5 284.07 -1.476 2.67 2.086 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 DANYIYRPLHHOCZ-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O NPC27408 Acacetin-7-O-Beta-D-Galactopyranoside 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL487994 5480899 ZINC000045495510 21375 NPC27408 C22H22O10 446.12 -3.2229 2.78 0.978 6 5 155.14 11 4 32 0 InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19+,20+,21-,22-/m1/s1 NLZCOTZRUWYPTP-WHCFWRGISA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@H]1O)O)O NPC138811 Acaciin 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL509502 5317025 ZINC000004349491 39715 NPC138811 C28H32O14 592.18 -4.4698 3 0.144 10 7 214.06 16 5 42 1 InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 YFVGIJBUXMQFOF-PJOVQGMDSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC248132 Acanthoside B (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL573710 45482321 UNPD175047 NPC248132 C28H36O13 580.22 -3.8727 3.11 -0.312 7 5 174.99 18 5 41 0 InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20-,22-,23+,24-,25+,26+,28+/m1/s1 WEKCEGQSIIQPAQ-FKLBZQFOSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC180493 Acefylline 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid CHEMBL70246 69550 NPC180493 C9H10N4O4 238.07 -0.975 1.57 -1.243 8 1 95.74 5 2 17 0 InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15) HCYFGRCYSCXKNQ-UHFFFAOYSA-N OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C NPC73385 Acerinol CHEMBL2375502 73347277 NPC73385 C30H46O5 486.33 1.3319 4.21 3.966 5 2 68.15 10 7 35 0 InChI=1S/C30H46O5/c1-16-14-19-23(26(4,5)32)35-30(33-19)22(16)27(6)12-10-17-15-29-13-11-21(34-29)25(2,3)20(29)9-8-18(17)28(27,7)24(30)31/h16,19-24,31-32H,8-15H2,1-7H3/t16-,19-,20+,21+,22-,23+,24-,27-,28-,29+,30+/m1/s1 QSMBCFYTBUXTGE-OZOOACSHSA-N C[C@@H]1C[C@H]2O[C@@]3([C@H]1[C@@]1(C)CCC4=C([C@@]1([C@H]3O)C)CC[C@@H]1[C@@]3(C4)CC[C@H](O3)C1(C)C)O[C@@H]2C(O)(C)C NPC286222 Acerogenin E CHEMBL517914 10402312 ZINC000013311584 100 NPC286222 C19H20O3 296.14 -1.566 3.22 3.913 1 2 57.53 2 3 22 0 InChI=1S/C19H20O3/c20-15-4-2-1-3-13-6-9-18(21)16(11-13)17-12-14(5-8-15)7-10-19(17)22/h6-7,9-12,21-22H,1-5,8H2 HJJZJFOFYZSPGU-UHFFFAOYSA-N O=C1CCCCc2ccc(c(c3cc(CC1)ccc3O)c2)O NPC262365 Acerogenin K CHEMBL462921 9994854 101 NPC262365 C19H22O3 298.16 -2.4585 3.22 4.322 1 3 60.69 3 3 22 0 InChI=1S/C19H22O3/c20-15-4-2-1-3-13-6-9-18(21)16(11-13)17-12-14(5-8-15)7-10-19(17)22/h6-7,9-12,15,20-22H,1-5,8H2 OUMFOFAOVINTGW-UHFFFAOYSA-N OC1CCCCc2ccc(c(c3cc(CC1)ccc3O)c2)O NPC146165 Acerosin 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxychromen-4-one CHEMBL3314497 177696 UNPD138101 107 NPC146165 C18H16O8 360.08 -2.0399 2.56 0.235 1 3 114.68 10 3 26 0 InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3 BTMNGQCCCWTUQH-UHFFFAOYSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O NPC146289 Acetaldehyde acetaldehyde CHEMBL170365 177 UNPD84942 7418 NPC146289 C2H4O 44.03 -0.1825 1.57 0.334 1 0 17.07 1 0 3 0 InChI=1S/C2H4O/c1-2-3/h2H,1H3 IKHGUXGNUITLKF-UHFFFAOYSA-N CC=O NPC165396 Acetic Acid (1S,4S,6R,7R,10R,11S,12S,15S,16S)-17-((S)-1-Dimethylamino-Ethyl)-2-(S)-Hydroxy-10,13-Dimethyl-3-((E)-2-Methyl-But-2-Enoylamino)-Hexadecahydro-Cyclopenta[A]Phenanthren-4-Yl Ester [(2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate CHEMBL421920 15043264 UNPD175834 NPC165396 C30H50N2O4 502.38 1.6463 4.1 6.916 6 2 82.36 16 4 36 1 InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9+/t18-,20-,21+,22-,23-,24-,25-,26-,27+,29+,30+/m0/s1 QDWARQARJPJBNM-MZHFMOSXSA-N C/C=C(/C(=N[C@H]1[C@@H](O)C[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)\C NPC36497 Acetic Acid (1S,6R,7R,10R,11S,12S,15S,16S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-3-(3-Methyl-But-2-Enoylamino)-Hexadecahydro-Cyclopenta[A]Phenanthren-4-Yl Ester [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate CHEMBL146254 44364908 UNPD197106 NPC36497 C30H50N2O3 486.38 1.9648 4.21 7.827 5 1 62.13 15 4 35 1 InChI=1S/C30H50N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h17,19,21-26,28H,9-16H2,1-8H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,26-,28+,29+,30+/m0/s1 MTGALPCIDMQJOU-HHUFISPXSA-N CC(=O)O[C@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)N=C(C=C(C)C)O NPC275839 Acetic Acid (2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-Benzoylamino-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-4-Yl Ester [(2S,3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-benzamido-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate CHEMBL413039 15043261 UNPD47414 NPC275839 C32H48N2O4 524.36 0.2926 4.32 8.665 6 2 82.36 14 5 38 1 InChI=1S/C32H48N2O4/c1-19(34(5)6)23-14-15-24-22-12-13-26-29(38-20(2)35)28(33-30(37)21-10-8-7-9-11-21)27(36)18-32(26,4)25(22)16-17-31(23,24)3/h7-11,19,22-29,36H,12-18H2,1-6H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27-,28-,29+,31+,32+/m0/s1 PUFTXDSOJLKZCI-JHSINFGJSA-N CC(=O)O[C@H]1[C@@H](N=C(c2ccccc2)O)[C@@H](O)C[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C NPC244002 Acetic Acid 1-(5-{4-[6-(5-Bromo-2,6,6-Trimethyl-Tetrahydro-Pyran-2-Yl)-8A-Methyl-Octahydro-Pyrano[3,2-B]Pyran-2-Yl]-1,4-Dihydroxy-Pentyl}-5-Methyl-Tetrahydro-Furan-2-Yl)-1-Methyl-Ethyl Ester 2-[(2R,5R)-5-[(1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1,4-dihydroxypentyl]-5-methyloxolan-2-yl]propan-2-yl acetate CHEMBL17664 125904 UNPD85759 NPC244002 C32H55BrO8 646.31 0.0692 3.99 5.535 8 2 103.68 21 4 41 1 InChI=1S/C32H55BrO8/c1-20(34)38-28(4,5)23-14-18-30(7,39-23)22(35)13-16-29(6,36)24-10-11-25-31(8,40-24)19-15-26(37-25)32(9)17-12-21(33)27(2,3)41-32/h21-26,35-36H,10-19H2,1-9H3/t21-,22+,23-,24-,25-,26-,29+,30-,31+,32+/m1/s1 CFIPFJIKZAGWFH-WMYXADBDSA-N O[C@H]([C@@]1(C)CC[C@@H](O1)C(OC(=O)C)(C)C)CC[C@@]([C@H]1CC[C@@H]2[C@](O1)(C)CC[C@@H](O2)[C@]1(C)CC[C@H](C(O1)(C)C)Br)(O)C NPC3693 Acetic Acid Butyl Ester butyl acetate CHEMBL284391 31272 UNPD174394 32975 NPC3693 C6H12O2 116.08 -0.5943 1.9 1.591 2 0 26.3 6 0 8 0 InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 DKPFZGUDAPQIHT-UHFFFAOYSA-N CCCCOC(=O)C NPC137050 Acetic Acid Methyl Ester methyl acetate CHEMBL14079 6584 UNPD87801 24578 NPC137050 C3H6O2 74.04 0.0211 1.57 0.241 2 0 26.3 3 0 5 0 InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 KXKVLQRXCPHEJC-UHFFFAOYSA-N COC(=O)C NPC469968 Acetic Acid17-(1-Dimethylamino-Ethyl)-10,13-Dimethyl-3-(3-Methyl-But-2-Enoylamino)-2,3,4,5,6,7,8,9,10,11,12,13,14,15-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-4-Yl Ester [(3S,4R,8R,9S,10R,13S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate CHEMBL139630 44358273 NPC469968 C30H48N2O3 484.37 2.0943 4.21 6.828 5 1 62.13 15 4 35 1 InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34)/t19-,21-,23?,24-,25?,26-,28+,29+,30+/m0/s1 SYWAOYCXRQDRLP-VLNZMSLLSA-N CC(=O)O[C@H]1[C@H](CC[C@]2(C1CC[C@@H]1[C@@H]2CC[C@]2(C1CC=C2[C@@H](N(C)C)C)C)C)N=C(C=C(C)C)O NPC319972 Acetohydroxamic Acid N-hydroxyacetamide CHEMBL734 1990 NPC319972 C2H5NO2 75.03 -0.188 1.35 0.163 1 2 52.82 3 0 5 0 InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) RRUDCFGSUDOHDG-UHFFFAOYSA-N ON=C(O)C NPC200333 Acetone propan-2-one CHEMBL14253 180 UNPD133096 32795 NPC200333 C3H6O 58.04 -0.244 1.68 0.185 1 0 17.07 2 0 4 0 InChI=1S/C3H6O/c1-3(2)4/h1-2H3 CSCPPACGZOOCGX-UHFFFAOYSA-N CC(=O)C NPC2785 Acetophenone 1-phenylethanone CHEMBL274467 7410 UNPD113311 NPC2785 C8H8O 120.06 -0.2539 2.23 2.931 1 0 17.07 2 1 9 0 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 KWOLFJPFCHCOCG-UHFFFAOYSA-N CC(=O)c1ccccc1 NPC197316 Acetoside [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL444478 5281800 ZINC000008234351 578 NPC197316 C29H36O15 624.21 -4.2978 3 -0.202 11 9 245.29 21 4 44 3 InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 FBSKJMQYURKNSU-ZLSOWSIRSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC208760 Acetosyringone 1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone CHEMBL224146 17198 UNPD121288 24781 NPC208760 C10H12O4 196.07 -0.8178 2.12 0.447 1 1 55.76 7 1 14 0 InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 OJOBTAOGJIWAGB-UHFFFAOYSA-N COc1cc(cc(c1O)OC)C(=O)C NPC74751 Acetoxolone (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid CHEMBL207413 94320 ZINC000034169081 30455 NPC74751 C32H48O5 512.35 2.0622 4.43 7.485 5 1 80.67 12 5 37 1 InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1 FTQDJVZNPJRVPG-XWEVEMRCSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C NPC41880 Acetoxybonducellpin C methyl (1S,4aR,6S,6aR,7S,11aS,11bS)-1,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate CHEMBL463938 10742713 ZINC000040394222 137 NPC41880 C25H34O8 462.23 -0.3576 3.33 2.913 7 1 112.27 13 4 33 0 InChI=1S/C25H34O8/c1-13(26)32-18-12-25(29)23(3,4)9-7-19(33-14(2)27)24(25,5)16-11-17-15(8-10-31-17)20(21(16)18)22(28)30-6/h8,10,16,18-21,29H,7,9,11-12H2,1-6H3/t16-,18-,19-,20+,21-,24-,25+/m0/s1 VWWBNOKRESJKKB-QKLQQXTASA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(=O)C)C[C@@]1([C@]2(C)[C@H](CCC1(C)C)OC(=O)C)O NPC37493 Acetyl Acetate acetyl acetate CHEMBL1305819 7918 UNPD117276 NPC37493 C4H6O3 102.03 -0.1948 1.57 0.691 3 0 43.37 4 0 7 0 InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3 WFDIJRYMOXRFFG-UHFFFAOYSA-N CC(=O)OC(=O)C NPC30522 Acetyl Aleuritolic Acid (4aS,6aR,6bR,8aR,10S,12aR,14aS,14bS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL439422 161616 UNPD173888 NPC30522 C32H50O4 498.37 2.9609 4.54 9.598 4 1 63.6 12 5 36 1 InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21-,22+,24-,25-,29-,30+,31+,32+/m0/s1 UROPGAQBZGIPQC-VUHMTIHWSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)C NPC171204 Acetyl Neobritannilactone B [(3aR,4S,6E,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate CHEMBL520114 11962128 ZINC000101704807 28260 NPC171204 C17H22O4 290.15 2.1415 2.89 2.596 4 0 52.6 5 2 21 0 InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16+/m0/s1 UPNVKIZABMRHNR-LFLWPQTJSA-N CC(=O)O[C@H]1C/C(=C/CC/C(=C/[C@H]2[C@@H]1C(=C)C(=O)O2)/C)/C NPC120840 Acetyl Oleanolic Acid (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL486822 151202 ZINC000003964583 37456 NPC120840 C32H50O4 498.37 2.5089 4.54 9.792 4 1 63.6 12 5 36 1 InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1 RIXNFYQZWDGQAE-DFHVBEEKSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC26413 Acetyl-11-Keto-Beta-Boswellic Acid (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid CHEMBL237111 11168203 UNPD187752 NPC26413 C32H48O5 512.35 1.4162 4.43 8.442 5 1 80.67 12 5 37 1 InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1 HMMGKOVEOFBCAU-BCDBGHSCSA-N CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C NPC216312 Acetylalkannin [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate CHEMBL112415 9967285 ZINC000016954710 514 NPC216312 C18H18O6 330.11 0.3975 2.78 1.169 4 2 100.9 10 2 24 0 InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m0/s1 WNFXUXZJJKTDOZ-HNNXBMFYSA-N CC(=O)O[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C NPC184006 Acetyl-Beta-Boswellic Acid (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid CHEMBL236906 11386458 UNPD4409 NPC184006 C32H50O4 498.37 1.8629 4.54 10.749 4 1 63.6 12 5 36 1 InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1 YJBVHJIKNLBFDX-MQURJEHKSA-N CC(=O)O[C@@H]1CC[C@]2([C@H]([C@@]1(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C NPC1591 Acetylcholine 2-acetyloxyethyl(trimethyl)azanium CHEMBL667 187 UNPD178395 NPC1591 C7H16NO2 146.12 -1.195 1.9 -0.097 2 0 26.3 8 0 10 0 InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 OIPILFWXSMYKGL-UHFFFAOYSA-N CC(=O)OCC[N+](C)(C)C NPC248970 Acetylcysteine (2R)-2-acetamido-3-sulfanylpropanoic acid CHEMBL600 12035 40500 NPC248970 C5H9NO3S 163.03 0.054 1.46 0.047 4 2 108.69 7 0 10 0 InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1 PWKSKIMOESPYIA-BYPYZUCNSA-N SC[C@@H](C(=O)O)N=C(O)C NPC263065 Acetylglutamic Acid (2S)-2-acetamidopentanedioic acid CHEMBL1234751 70914 UNPD216037 NPC263065 C7H11NO5 189.06 -0.9616 1.57 -0.727 6 3 107.19 9 0 13 0 InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 RFMMMVDNIPUKGG-YFKPBYRVSA-N OC(=O)CC[C@@H](C(=O)O)N=C(O)C NPC299405 Acetylshikonin [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate CHEMBL403516 479501 ZINC000001725698 NPC299405 C18H18O6 330.11 0.3975 2.78 1.169 4 2 100.9 10 2 24 0 InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1 WNFXUXZJJKTDOZ-OAHLLOKOSA-N CC(=O)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C NPC90819 Acevaltrate [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate CHEMBL563350 65717 ZINC000030731451 535 NPC90819 C24H32O10 480.2 0.1212 3 2.464 10 0 126.96 19 3 34 1 InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1 FWKBQAVMKVZEOT-STCFVSJZSA-N CC(CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@@]3([C@@H]12)CO3)OC(=O)CC(OC(=O)C)(C)C)COC(=O)C)C NPC137419 Aconitic Acid (E)-prop-1-ene-1,2,3-tricarboxylic acid CHEMBL153658 444212 UNPD207708 553 NPC137419 C6H6O6 174.02 -0.5191 1.46 -1.034 6 3 111.9 7 0 12 0 InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ GTZCVFVGUGFEME-HNQUOIGGSA-N OC(=O)C/C(=C\C(=O)O)/C(=O)O NPC163578 Aconitine CHEMBL2103747 70697623 NPC163578 C34H47NO11 645.31 -2.8287 3.88 -0.164 12 3 153.45 20 7 46 2 InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23+,24+,25-,26+,27+,28-,29+,31+,32-,33+,34-/m1/s1 XFSBVAOIAHNAPC-FKHWODAVSA-N COC[C@@]12CN(CC)[C@@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@@H](C[C@H]1O)OC NPC270326 Acoramol (Z)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-ol CHEMBL2088630 70682800 UNPD218742 NPC270326 C12H16O4 224.1 -0.1363 2.34 1.21 1 1 47.92 9 1 16 0 InChI=1S/C12H16O4/c1-14-10-8-12(16-3)11(15-2)7-9(10)5-4-6-13/h4-5,7-8,13H,6H2,1-3H3/b5-4- TXWGYXAWALNJBI-PLNGDYQASA-N OC/C=C\c1cc(OC)c(cc1OC)OC NPC187302 Acovenosigenin A 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL459489 10385736 UNPD178462 NPC187302 C23H34O5 390.24 -0.6056 3.44 2.233 5 3 86.99 6 5 28 0 InChI=1S/C23H34O5/c1-21-7-5-17-18(4-3-14-10-15(24)11-19(25)22(14,17)2)23(21,27)8-6-16(21)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17+,18-,19-,21-,22+,23+/m1/s1 CSKIDXJFNAYMTR-IKHIKNNGSA-N O[C@H]1C[C@@H](O)[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C NPC473852 Acovenosigenin A 3-O-Beta-Digitoxopyranoside 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL453482 44566913 NPC473852 C29H44O8 520.3 -1.6298 3.77 2.429 8 4 125.68 10 6 37 0 InChI=1S/C29H44O8/c1-15-26(33)22(30)13-25(36-15)37-18-11-17-4-5-21-20(28(17,3)23(31)12-18)6-8-27(2)19(7-9-29(21,27)34)16-10-24(32)35-14-16/h10,15,17-23,25-26,30-31,33-34H,4-9,11-14H2,1-3H3/t15-,17-,18-,19-,20+,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1 TWYWVFKLDXGLSS-XOULAJMSSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)[C@H](O)C[C@@H](C2)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O NPC54102 Acridine acridine CHEMBL39677 9215 UNPD181818 NPC54102 C13H9N 179.07 0 2.78 4.656 1 0 12.89 0 3 14 0 InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H DZBUGLKDJFMEHC-UHFFFAOYSA-N c1ccc2c(c1)nc1c(c2)cccc1 NPC235797 Acrolein prop-2-enal CHEMBL721 7847 UNPD77865 37776 NPC235797 C3H4O 56.03 0.4084 1.68 0.293 1 0 17.07 1 0 4 0 InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 HGINCPLSRVDWNT-UHFFFAOYSA-N C=CC=O NPC234933 Acronine 6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one CHEMBL285852 345512 ZINC000004098812 570 NPC234933 C20H19NO3 321.14 0.7077 3.22 3.75 2 0 38.77 5 4 24 0 InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3 SMPZPKRDRQOOHT-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(n2C)cccc1 NPC255801 Acrovestone 1-[3-[(1R)-1-[3-acetyl-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-methylbutyl]-2,4,6-trihydroxy-5-(3-methylbut-2-enyl)phenyl]ethanone CHEMBL513957 44559660 ZINC000003914600 577 NPC255801 C32H42O8 554.29 1.3981 4.1 5.244 2 5 144.52 25 2 40 2 InChI=1S/C32H42O8/c1-15(2)10-12-20-27(35)23(18(7)33)30(38)25(28(20)36)22(14-17(5)6)26-29(37)21(13-11-16(3)4)32(40-9)24(19(8)34)31(26)39/h10-11,17,22,35-39H,12-14H2,1-9H3/t22-/m1/s1 KLFWXYAHGSXKAW-JOCHJYFZSA-N COc1c(CC=C(C)C)c(O)c(c(c1C(=O)C)O)[C@@H](c1c(O)c(CC=C(C)C)c(c(c1O)C(=O)C)O)CC(C)C NPC32955 Acrylamide prop-2-enamide CHEMBL348107 6579 UNPD36757 NPC32955 C3H5NO 71.04 0.5192 1.57 0.618 2 2 44.08 2 0 5 0 InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) HRPVXLWXLXDGHG-UHFFFAOYSA-N OC(=N)C=C NPC20903 Acrylic Acid hydron;prop-2-enoate CHEMBL1213529 19966351;6581 UNPD196554 NPC20903 C3H4O2 72.02 0.361 1.57 0.212 2 1 37.3 2 0 5 0 InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5) NIXOWILDQLNWCW-UHFFFAOYSA-N OC(=O)C=C NPC97260 Actein CHEMBL3391990 10032468 ZINC000095627840 NPC97260 C37H56O11 676.38 -0.9166 4.32 5.056 11 4 156.67 15 9 48 2 InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1 NEWMWGLPJQHSSQ-PSDKAYTQSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C[C@@]3(O[C@H]1C2)O[C@@H]([C@@]1([C@H]3O1)C)O)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC299996 Actinidic Acid (1R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL2088612 70680338 ZINC000084730381 NPC299996 C30H46O5 486.33 0.3557 4.21 6.518 5 4 97.99 11 5 35 1 InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)/t18-,20+,21+,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1 FFMVHFPLIIYYNC-QXIFDOFRSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)C(=C)CC1)C(=O)O)C)C NPC98745 Acuminatin (2R,3R)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran CHEMBL571195 6441048 ZINC000005132927 592 NPC98745 C21H24O4 340.17 0.6808 3.33 4.882 0 0 36.92 10 3 25 0 InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m1/s1 ITFKWUHXYCXXFF-XSOBDOKWSA-N C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@@H](O2)c1ccc(c(c1)OC)OC NPC164194 Acutoside A (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL504527 21606142 UNPD78836 NPC164194 C42H68O13 780.47 -1.364 4.65 6.407 13 8 215.83 22 7 55 3 InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,39-,40+,41+,42-/m0/s1 LEQCLUFJRGKLOA-WLMDKFIXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC176949 Adenanthin CHEMBL513653 15011073 ZINC000005853927 605 NPC176949 C26H34O9 490.22 -0.5042 3.33 0.921 9 1 133.27 13 4 35 0 InChI=1S/C26H34O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-18,20-21,23,30H,1,8-10H2,2-7H3/t15-,16+,17+,18+,20+,21-,23+,25+,26+/m1/s1 WQVYSFSBBFDGRG-FYHXSELJSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1C(=O)[C@@H]3OC(=O)C)(C)C)O)C(=O)C2=C NPC18335 Adenine 7H-purin-6-amine CHEMBL226345 190 UNPD128555 32810 NPC18335 C5H5N5 135.05 -1.1703 1.46 -0.664 5 2 80.48 1 2 10 0 InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Nc1nc[nH]c2c1ncn2 NPC156461 Adenosine (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol CHEMBL477 60961 UNPD145255 27754 NPC156461 C10H13N5O4 267.1 -2.2791 1.57 -1.809 9 4 139.54 6 3 19 0 InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 OIRDTQYFTABQOQ-KQYNXXCUSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N NPC185991 Adenosine Phosphate [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate CHEMBL752 6083 UNPD151359 NPC185991 C10H14N5O7P 347.06 -2.2149 1.13 -3.467 12 5 195.88 9 3 23 1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 UDMBCSSLTHHNCD-KQYNXXCUSA-N O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O NPC85689 Adenosine-3'-Monophosphate [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate CHEMBL576739 41211 UNPD178646 NPC85689 C10H14N5O7P 347.06 -2.2149 1.13 -3.896 12 5 195.88 9 3 23 1 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 LNQVTSROQXJCDD-KQYNXXCUSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N NPC18224 Adipic Acid hexanedioate;hydron CHEMBL1157 22494954;196 UNPD52406 NPC18224 C6H10O4 146.06 -0.986 1.68 0.006 4 2 74.6 7 0 10 0 InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) WNLRTRBMVRJNCN-UHFFFAOYSA-N OC(=O)CCCCC(=O)O NPC149070 Adonitol pentane-1,2,3,4,5-pentol CHEMBL1369426 827 NPC149070 C5H12O5 152.07 -2.4295 1.46 -3.224 5 5 101.15 9 0 10 0 InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 HEBKCHPVOIAQTA-UHFFFAOYSA-N OCC(C(C(CO)O)O)O NPC159547 Aeroplysinin-1 2-[(1S,6R)-3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl]acetonitrile CHEMBL462153 100308 UNPD1251 NPC159547 C9H9Br2NO3 336.89 0.156 1.79 0.843 4 2 73.48 7 1 15 0 InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1 BGYNLOSBKBOJJD-IUCAKERBSA-N N#CC[C@]1(O)C=C(Br)C(=C([C@@H]1O)Br)OC NPC1702 Aerothionin (5S,6R)-7,9-dibromo-N-[4-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide CHEMBL228076 10919908 UNPD109947 NPC1702 C24H26Br4N4O8 813.85 -1.1786 2.34 2.674 8 4 160.3 19 4 40 1 InChI=1S/C24H26Br4N4O8/c1-37-17-11(25)7-23(19(33)15(17)27)9-13(31-39-23)21(35)29-5-3-4-6-30-22(36)14-10-24(40-32-14)8-12(26)18(38-2)16(28)20(24)34/h7-8,19-20,33-34H,3-6,9-10H2,1-2H3,(H,29,35)(H,30,36)/t19-,20-,23+,24+/m0/s1 BJWQSQOWGBUSFC-UWXQAFAOSA-N COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCCCNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=C([C@@H]2O)Br)OC)O NPC66677 Aerugidiol (3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one CHEMBL2332431 11776892 ZINC000027085555 658 NPC66677 C15H22O3 250.16 1.3797 2.78 0.513 3 2 57.53 6 2 18 0 InChI=1S/C15H22O3/c1-9(2)11-8-13-14(4,17)5-6-15(13,18)10(3)7-12(11)16/h7,13,17-18H,5-6,8H2,1-4H3/t13-,14+,15+/m1/s1 IXQJBPRUTQTCMW-ILXRZTDVSA-N CC(=C1C[C@@H]2[C@@](C)(O)CC[C@@]2(C(=CC1=O)C)O)C NPC1314 Aesculioside G methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylate CHEMBL3357146 11804359 UNPD76120 NPC1314 C56H88O24 1144.57 -3.6746 4.98 2.004 24 12 377.04 39 8 80 3 InChI=1S/C56H88O24/c1-11-24(2)46(70)80-45-44(69)56(23-73-25(3)60)27(18-51(45,4)5)26-12-13-31-52(6)16-15-33(53(7,22-59)30(52)14-17-54(31,8)55(26,9)19-32(56)61)76-50-42(78-49-39(67)37(65)35(63)29(21-58)75-49)40(68)41(43(79-50)47(71)72-10)77-48-38(66)36(64)34(62)28(20-57)74-48/h11-12,27-45,48-50,57-59,61-69H,13-23H2,1-10H3/b24-11+/t27-,28+,29+,30+,31+,32+,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,48-,49-,50+,52-,53+,54+,55+,56-/m0/s1 RGTNKIXWAOWJPX-PGBOWDDKSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC273878 Aesculioside H methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylate CHEMBL3357147 10796318 UNPD77889 NPC273878 C56H88O24 1144.57 -3.6746 4.98 2.004 24 12 377.04 39 8 80 3 InChI=1S/C56H88O24/c1-11-24(2)46(70)80-45-44(69)56(23-73-25(3)60)27(18-51(45,4)5)26-12-13-31-52(6)16-15-33(53(7,22-59)30(52)14-17-54(31,8)55(26,9)19-32(56)61)76-50-42(78-49-39(67)37(65)35(63)29(21-58)75-49)40(68)41(43(79-50)47(71)72-10)77-48-38(66)36(64)34(62)28(20-57)74-48/h11-12,27-45,48-50,57-59,61-69H,13-23H2,1-10H3/b24-11-/t27-,28+,29+,30+,31+,32+,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,48-,49-,50+,52-,53+,54+,55+,56-/m0/s1 RGTNKIXWAOWJPX-IJNATDAXSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C\C)/C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC25998 Aesculioside Iv-23D1 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL1094675 11788101 UNPD17592 38060 NPC25998 C57H88O22 1124.58 -0.9804 5.31 4.913 22 11 347.58 38 8 79 3 InChI=1S/C57H88O22/c1-12-25(3)47(70)78-44-45(79-48(71)26(4)13-2)57(24-60)28(20-52(44,5)6)27-14-15-32-54(9)18-17-34(53(7,8)31(54)16-19-55(32,10)56(27,11)21-33(57)61)74-51-43(77-50-39(66)37(64)35(62)29(22-58)72-50)41(40(67)42(76-51)46(68)69)75-49-38(65)36(63)30(23-59)73-49/h12-14,28-45,49-51,58-67H,15-24H2,1-11H3,(H,68,69)/b25-12-,26-13-/t28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,49-,50-,51+,54-,55+,56+,57-/m0/s1 MBJDXKFGFVRQIV-GZBYFAPJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@H]1O)O)O NPC73517 Aescultitannin B CHEMBL1213875 10010849 ZINC000150352323 666 NPC73517 C45H36O18 864.19 -7.492 4.43 0.364 3 14 320.14 18 10 63 1 InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41+,44-,45+/m1/s1 BYSRPHRKESMCPO-XDJXAWJCSA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H](c2ccc(c(c2)O)O)[C@@H]([C@H]1c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O NPC186668 Afrogenin 3-[(2R,3R,5S,8R,9S,10S,13R,14S,15R,17R)-2,3,14,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL3617466 23252526 UNPD109786 NPC186668 C23H34O6 406.24 -1.0215 3.33 2.272 6 4 107.22 7 5 29 0 InChI=1S/C23H34O6/c1-21-10-18(25)17(24)8-13(21)3-4-15-14(21)5-6-22(2)16(9-19(26)23(15,22)28)12-7-20(27)29-11-12/h7,13-19,24-26,28H,3-6,8-11H2,1-2H3/t13-,14-,15+,16+,17+,18+,19+,21-,22+,23+/m0/s1 PPMVAFKDEJNUOY-WGIKCKTPSA-N O=C1OCC(=C1)[C@H]1C[C@H]([C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2)O)O)O NPC87777 Afzelechin-3-O-Alpha-Lrhamnopyranoside (2S,3R,4R,5R,6S)-2-[[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol CHEMBL517149 44584170 UNPD139824 34760 NPC87777 C21H24O9 420.14 -3.2806 2.78 0.535 5 6 149.07 10 4 30 1 InChI=1S/C21H24O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-7,9,16-27H,8H2,1H3/t9-,16-,17-,18+,19+,20+,21-/m0/s1 SQJLTDFIOMWZDE-QUYVSAIISA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC111929 Afzelin 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one CHEMBL240528 5316673 ZINC000015657732 40219 NPC111929 C21H20O10 432.11 -3.9318 2.67 0.883 6 6 166.14 10 4 31 1 InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 SOSLMHZOJATCCP-AEIZVZFYSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC67322 Agathisflavone 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL65320 5281599 ZINC000004098505 710 NPC67322 C30H18O10 538.09 -3.769 3.66 2.302 2 6 173.98 9 6 40 1 InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H BACLASYRJRZXMY-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O NPC73422 Aglafolin methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate CHEMBL394528 393601 ZINC000005922875 NPC73422 C28H28O8 492.18 -2.1147 3.66 5.396 4 2 103.68 13 5 36 1 InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1 VFTGDXPPYSWBSO-GWNOIRNCSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC)O)c(OC)cc(c3)OC NPC163099 Agmatine 2-(4-aminobutyl)guanidine CHEMBL58343 199 UNPD44169 NPC163099 C5H14N4 130.12 -1.7722 1.57 -0.243 4 4 87.92 7 0 9 0 InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) QYPPJABKJHAVHS-UHFFFAOYSA-N NCCCCNC(=N)N NPC207114 Aguerin B [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylprop-2-enoate CHEMBL520721 155102 ZINC000005158262 32709 NPC207114 C19H22O5 330.15 1.8392 3 0.815 5 1 72.83 5 3 24 0 InChI=1S/C19H22O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h12-17,20H,1,3-7H2,2H3/t12-,13-,14-,15-,16+,17+/m0/s1 ZGDWDAMVZDRRQA-NQLMQOPMSA-N O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)C(=C)C NPC30326 Aicar [(2R,3S,4R,5R)-5-(5-amino-4-carbamoylimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate CHEMBL483849 65110 28250 NPC30326 C9H15N4O8P 338.06 -2.2965 1.02 -2.982 12 7 214.18 11 2 22 2 InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 NOTGFIUVDGNKRI-UUOKFMHZSA-N O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc(c1N)C(=N)O)COP(=O)(O)O NPC51978 Ailanthone CHEMBL161015 72965 ZINC000004097776 NPC51978 C20H24O7 376.15 -0.9967 2.89 -0.429 7 3 113.29 5 5 27 0 InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1 WBBVXGHSWZIJST-RLQYZCPESA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@H]([C@@]3(OC4)O)O)C)O)C NPC204251 Ajoene (E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene CHEMBL122890 5386591 NPC204251 C9H14OS3 234.02 2.0566 2.01 1.416 1 0 86.88 8 0 13 0 InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+ IXELFRRANAOWSF-FNORWQNLSA-N C=CCSS/C=C/CS(=O)CC=C NPC217201 Ajugasterone C (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one CHEMBL3793486 441826 ZINC000008221382 NPC217201 C27H44O7 480.31 -1.5254 3.66 1.351 7 6 138.45 16 4 34 1 InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1 LQGNCUXDDPRDJH-UKTRSHMFSA-N CC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)C[C@@H](O)[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C NPC293624 Aknadilactam CHEMBL1097185 15764659 UNPD74925 NPC293624 C20H23NO6 373.15 -2.1049 2.89 0.545 5 1 85.3 8 4 27 0 InChI=1S/C20H23NO6/c1-21-14(23)10-19-9-12(22)17(26-3)18(27-4)20(19,21)8-7-11-5-6-13(25-2)16(24)15(11)19/h5-6,24H,7-10H2,1-4H3/t19-,20-/m1/s1 CLWJGNIITFMBQR-WOJBJXKFSA-N COC1=C(OC)[C@@]23[C@](CC1=O)(CC(=O)N3C)c1c(CC2)ccc(c1O)OC NPC196231 Aknadinine CHEMBL1098359 159966 ZINC000031460147 9446 NPC196231 C20H25NO5 359.17 -1.2245 3 1.284 4 1 68.23 8 4 26 0 InChI=1S/C20H25NO5/c1-21-10-9-19-11-13(22)17(25-3)18(26-4)20(19,21)8-7-12-5-6-14(24-2)16(23)15(12)19/h5-6,23H,7-11H2,1-4H3/t19-,20+/m0/s1 XLWYWPDYNLZUJS-VQTJNVASSA-N COC1=C(OC)[C@@]23[C@](CC1=O)(CCN3C)c1c(CC2)ccc(c1O)OC NPC193410 Akuammicine CHEMBL508955 10314057 UNPD136283 823 NPC193410 C20H22N2O2 322.17 0.1244 3.22 2.842 4 1 41.57 4 5 24 0 InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1 AGZMFTKKLPHOMT-DUJTVWLASA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1/C(=C\C)/CN2CC4)cccc3 NPC254240 Akuammigine CHEMBL122404 1268096 ZINC000053174616 23645 NPC254240 C21H24N2O3 352.18 -0.6544 3.22 3.069 5 1 54.56 4 5 26 0 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19+/m0/s1 GRTOGORTSDXSFK-BMYCAMMWSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)C NPC473390 Alatolide [(3aR,4S,6E,10Z,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate CHEMBL405877 6325145 NPC473390 C19H26O6 350.17 0.6845 2.89 0.224 6 2 93.06 9 2 25 0 InChI=1S/C19H26O6/c1-11(2)18(22)24-15-7-13(9-20)5-4-6-14(10-21)8-16-17(15)12(3)19(23)25-16/h5,8,11,15-17,20-21H,3-4,6-7,9-10H2,1-2H3/b13-5+,14-8-/t15-,16+,17+/m0/s1 IAKJNLGPQQXWAV-DNUXXQPYSA-N OC/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)C(C)C)C(=C)C(=O)O2)/CO NPC146824 Alatusinine CHEMBL508998 44566643 27111 NPC146824 C38H47NO19 821.27 -2.0091 3.44 1.428 20 2 272.98 24 5 58 2 InChI=1S/C38H47NO19/c1-17(40)50-16-37-30(55-21(5)44)26(52-18(2)41)25-28(54-20(4)43)38(37)36(9,49)29(27(53-19(3)42)31(37)56-22(6)45)57-33(47)34(7,48)13-12-24-23(11-10-14-39-24)32(46)51-15-35(25,8)58-38/h10-11,14,25-31,48-49H,12-13,15-16H2,1-9H3/t25-,26-,27+,28-,29+,30-,31+,34?,35+,36+,37-,38+/m1/s1 PDOVVPMFGOLGNT-GFPSWGCNSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O NPC193976 Albafuran A 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol CHEMBL564896 5281297 UNPD140537 845 NPC193976 C24H26O4 378.18 1.5746 3.66 5.187 0 3 73.83 12 3 28 1 InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+ KGOOVUKZICPAIZ-FRKPEAEDSA-N C/C(=C\Cc1c(O)cc(cc1c1oc2c(c1)ccc(c2)O)O)/CCC=C(C)C NPC59491 Albanol A CHEMBL454705 44567218 846 NPC59491 C34H26O8 562.16 -1.9797 4.32 4.803 0 5 132.75 8 8 42 0 InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33?,34+/m1/s1 MJJWBJFYYRAYKU-WLKQUGLZSA-N CC1=C[C@@H]2c3c(O)cc(cc3O[C@]3(C2[C@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O NPC73829 Albiziabioside A (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL1765593 10795385 UNPD200302 NPC73829 C43H69NO12 791.48 -0.5768 4.76 6.914 13 7 207.96 22 7 56 3 InChI=1S/C43H69NO12/c1-22(45)44-30-33(49)32(48)26(21-54-36-34(50)31(47)25(46)20-53-36)55-35(30)56-29-12-13-40(6)27(39(29,4)5)11-14-42(8)28(40)10-9-23-24-19-38(2,3)15-17-43(24,37(51)52)18-16-41(23,42)7/h9,24-36,46-50H,10-21H2,1-8H3,(H,44,45)(H,51,52)/t24-,25-,26+,27-,28+,29-,30+,31-,32+,33+,34+,35-,36-,40-,41+,42+,43-/m0/s1 MBMJMOODCJFAET-NLZUOQEQSA-N O[C@@H]1[C@@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)N=C(O)C)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC10915 Albizziine 2-amino-3-(carbamoylamino)propanoic acid CHEMBL1330613 348153 23769 NPC10915 C4H9N3O3 147.06 -1.2097 1.24 -3.229 6 5 119.43 7 0 10 0 InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10) GZYFIMLSHBLMKF-UHFFFAOYSA-N OC(=N)NCC(C(=O)O)N NPC88203 Albopilosin A CHEMBL463148 24721136 ZINC000005037433 865 NPC88203 C22H32O6 392.22 -1.3989 3.22 1.36 6 3 104.06 9 4 28 0 InChI=1S/C22H32O6/c1-11-17-13(24)8-15-21(4)7-5-6-20(3,10-28-12(2)23)14(21)9-16(25)22(15,18(11)26)19(17)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,19+,20+,21+,22-/m0/s1 YUDAQISMJIMAFL-UNZHOANCSA-N CC(=O)OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C NPC2724 Alcohol ethanol CHEMBL545 702 UNPD1673 38916 NPC2724 C2H6O 46.04 -0.1076 1.57 -0.076 1 1 20.23 2 0 3 0 InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 LFQSCWFLJHTTHZ-UHFFFAOYSA-N CCO NPC233380 Aldisin 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione CHEMBL357047 3085877 UNPD134772 NPC233380 C8H8N2O2 164.06 -1.2726 1.9 -0.212 4 2 61.96 0 2 12 0 InChI=1S/C8H8N2O2/c11-6-2-4-10-8(12)7-5(6)1-3-9-7/h1,3,9H,2,4H2,(H,10,12) AAPGLCCSVSGLFH-UHFFFAOYSA-N O=C1CCNC(=O)c2c1cc[nH]2 NPC192065 Alexitol Sodium hexane-1,2,3,4,5,6-hexol CHEMBL16105 453 33101 NPC192065 C6H14O6 182.08 -2.9402 1.46 -3.896 6 6 121.38 11 0 12 1 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N OCC(C(C(C(CO)O)O)O)O NPC261782 Alismoxide (1S,3aR,4R,8aS)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulene-1,4-diol CHEMBL2386511 10988340 ZINC000026832397 28478 NPC261782 C15H26O2 238.19 0.7225 2.89 2.613 2 2 40.46 7 2 17 0 InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14-,15+/m1/s1 IWQURBSTAIRNAE-BARDWOONSA-N CC(C1=C[C@H]2[C@H]([C@](CC1)(C)O)CC[C@]2(C)O)C NPC241875 Alisol A (5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R,4S,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one CHEMBL467814 15558616 ZINC000026826077 NPC241875 C30H50O5 490.37 0.8749 4.21 3.911 5 4 97.99 17 4 35 0 InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1 HNOSJVWYGXOFRP-UNPOXIGHSA-N O[C@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C NPC30677 Alisol A 24-Acetate [(3R,4S,6R)-2,4-dihydroxy-6-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] acetate CHEMBL3121587 76336194 ZINC000026826463 NPC30677 C32H52O6 532.38 1.254 4.32 4.651 6 3 104.06 19 4 38 0 InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1 WXHUQVMHWUQNTG-JSWHPQHOSA-N CC(=O)O[C@@H](C(O)(C)C)[C@H](C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)O NPC110609 Alkannin 5,8-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione CHEMBL28457 72521 ZINC000002015151 NPC110609 C16H16O5 288.1 0.0184 2.67 0.858 3 3 94.83 8 2 21 0 InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m0/s1 NEZONWMXZKDMKF-JTQLQIEISA-N CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C NPC153556 Allantoin (2,5-dioxoimidazolidin-4-yl)urea CHEMBL593429 204 NPC153556 C4H6N4O3 158.04 -0.2279 1.13 -0.469 7 5 121.29 5 1 11 0 InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) POJWUDADGALRAB-UHFFFAOYSA-N OC(=N)NC1N=C(N=C1O)O NPC2088 Allicin 3-prop-2-enylsulfinylsulfanylprop-1-ene CHEMBL359965 65036 34844 NPC2088 C6H10OS2 162.02 1.5076 1.79 0.237 1 0 61.58 5 0 9 0 InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 JDLKFOPOAOFWQN-UHFFFAOYSA-N C=CCSS(=O)CC=C NPC220140 Allitridin 3-(prop-2-enyltrisulfanyl)prop-1-ene CHEMBL123040 16315 ZINC000001633229 34846 NPC220140 C6H10S3 177.99 3.21 1.79 2.521 0 0 75.9 6 0 9 0 InChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2 UBAXRAHSPKWNCX-UHFFFAOYSA-N C=CCSSSCC=C NPC90803 Alloaromadendrene (1aR,4aS,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene CHEMBL3120657 10899740 UNPD109699 928 NPC90803 C15H24 204.19 2.1549 3.11 6.544 0 0 0 3 3 15 1 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14-/m1/s1 ITYNGVSTWVVPIC-DHGKCCLASA-N C[C@@H]1CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CCC2=C NPC67978 Allocryptopine CHEMBL520043 98570 ZINC000019204597 39364 NPC67978 C21H23NO5 369.16 -0.241 3.11 1.933 2 0 57.23 5 4 27 0 InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 HYBRYAPKQCZIAE-UHFFFAOYSA-N COc1c(OC)ccc2c1CN(C)CCc1c(C(=O)C2)cc2c(c1)OCO2 NPC290605 Alloxanthoxyletin 5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one CHEMBL479462 5317485 ZINC000013311315 941 NPC290605 C15H14O4 258.09 1.126 2.67 2.488 1 0 44.76 4 3 19 0 InChI=1S/C15H14O4/c1-15(2)7-6-10-11(17-3)8-12-9(14(10)19-15)4-5-13(16)18-12/h4-8H,1-3H3 WTBVBNPZXAQTHI-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c2c1C=CC(O2)(C)C NPC306009 Allyl Alcohol prop-2-en-1-ol CHEMBL234926 7858 UNPD165273 NPC306009 C3H6O 58.04 0.2588 1.68 0.116 1 1 20.23 2 0 4 0 InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 XXROGKLTLUQVRX-UHFFFAOYSA-N OCC=C NPC144939 Allyl Isothiocyanate 3-isothiocyanatoprop-1-ene CHEMBL233248 5971 UNPD93530 23209 NPC144939 C4H5NS 99.01 0.7592 1.68 1.721 1 0 44.45 2 0 6 0 InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2 ZOJBYZNEUISWFT-UHFFFAOYSA-N C=CCN=C=S NPC182240 Alnusonol CHEMBL483034 14009033 964 NPC182240 C19H20O4 312.14 -1.7887 3.11 2.461 2 3 77.76 3 3 23 0 InChI=1S/C19H20O4/c20-14-5-1-12-3-7-18(22)16(9-12)17-10-13(4-8-19(17)23)2-6-15(21)11-14/h3-4,7-10,14,20,22-23H,1-2,5-6,11H2 XVHOPVJSRBYOKK-UHFFFAOYSA-N OC1CCc2ccc(c(c2)c2cc(CCC(=O)C1)ccc2O)O NPC70622 Aloe-Emodin 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione CHEMBL40275 10207 UNPD75931 32406 NPC70622 C15H10O5 270.05 -1.8969 2.56 0.284 3 3 94.83 4 3 20 0 InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 YDQWDHRMZQUTBA-UHFFFAOYSA-N OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 NPC48130 Aloin 1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one CHEMBL497001 9866696 NPC48130 C21H22O9 418.13 -3.9997 2.78 -0.688 7 7 167.91 10 4 30 1 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1 AFHJQYHRLPMKHU-CGISPIQUSA-N OCc1cc(O)c2c(c1)C([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 NPC218866 Aloin B (10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one CHEMBL3617994 14989 ZINC000004214775 NPC218866 C21H22O9 418.13 -3.9997 2.78 -0.688 7 7 167.91 10 4 30 1 InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14-,17-,19+,20-,21+/m1/s1 AFHJQYHRLPMKHU-WEZNYRQKSA-N OCc1cc(O)c2c(c1)[C@H]([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 NPC53139 Aloinoside B (10R)-1,8-dihydroxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-10H-anthracen-9-one CHEMBL3617996 46173998 23801 NPC53139 C27H32O13 564.18 -5.2466 3 -1.093 11 9 226.83 15 5 40 2 InChI=1S/C27H32O13/c1-9-19(31)22(34)25(37)27(39-9)38-8-10-5-12-16(26-24(36)23(35)20(32)15(7-28)40-26)11-3-2-4-13(29)17(11)21(33)18(12)14(30)6-10/h2-6,9,15-16,19-20,22-32,34-37H,7-8H2,1H3/t9-,15+,16+,19-,20+,22+,23-,24+,25+,26-,27+/m0/s1 BUPDVJFRVYWYEV-SGAFVUFDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@H]1c2cc(CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2C(=O)c2c1cccc2O)O NPC473012 Alopecurone B (2R,3S,7S)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-9-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one CHEMBL3600405 10394489 NPC473012 C39H38O9 650.25 -0.7431 4.76 5.239 1 6 156.91 17 6 48 2 InChI=1S/C39H38O9/c1-19(2)5-6-22(20(3)4)15-29-38-34(31(45)18-32(47-38)28-12-11-25(41)17-30(28)44)36(46)35-33(23-13-26(42)16-27(43)14-23)37(48-39(29)35)21-7-9-24(40)10-8-21/h5,7-14,16-17,22,32-33,37,40-44,46H,3,6,15,18H2,1-2,4H3/t22?,32-,33-,37-/m0/s1 UVQKYQGWGMUDAI-PFVCLYDRSA-N CC(=CCC(C(=C)C)Cc1c2O[C@@H](CC(=O)c2c(c2c1O[C@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O)O)c1ccc(cc1O)O)C NPC473419 Alpha-5-C-(3-Hydroxybutyl)Hyacinthacine A1 (1R,2R,3R,5S,8R)-5-(3-hydroxybutyl)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2-diol CHEMBL425308 16737241 NPC473419 C12H23NO4 245.16 -3.2195 2.23 -0.258 5 4 84.16 9 2 17 0 InChI=1S/C12H23NO4/c1-7(15)2-3-8-4-5-9-11(16)12(17)10(6-14)13(8)9/h7-12,14-17H,2-6H2,1H3/t7?,8-,9-,10-,11-,12-/m1/s1 CGZUVSCEWJVPBT-LVZGIILASA-N OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2N1[C@H](CCC(O)C)CC2)O NPC284007 Alpha-Alectoronic Acid 3,9-dihydroxy-6-oxo-1,7-bis(2-oxoheptyl)benzo[b][1,4]benzodioxepine-2-carboxylic acid CHEMBL426543 15558610 UNPD148504 NPC284007 C28H32O9 512.2 -3.4194 3.55 4.98 5 3 147.43 18 3 37 1 InChI=1S/C28H32O9/c1-3-5-7-9-17(29)11-16-12-19(31)14-22-24(16)28(35)37-23-15-21(32)25(27(33)34)20(26(23)36-22)13-18(30)10-8-6-4-2/h12,14-15,31-32H,3-11,13H2,1-2H3,(H,33,34) ZDIOCINAHISORH-UHFFFAOYSA-N CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CC(=O)CCCCC)c(c(c1)O)C(=O)O NPC27765 Alpha-Amyrin (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol CHEMBL455357 73170 ZINC000004097713 32299 NPC27765 C30H50O 426.39 2.3656 4.65 11.448 1 1 20.23 9 5 31 1 InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1 FSLPMRQHCOLESF-SFMCKYFRSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC157781 Alpha-Bisabolol (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol CHEMBL1096927 442343 UNPD172253 NPC157781 C15H26O 222.2 2.7502 3 4.085 1 1 20.23 9 1 16 0 InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 RGZSQWQPBWRIAQ-CABCVRRESA-N CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O)C)C NPC194208 Alpha-Cadinol (1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol CHEMBL486795 10398656 UNPD162393 NPC194208 C15H26O 222.2 1.3641 3 4.476 1 1 20.23 6 2 16 0 InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1 LHYHMMRYTDARSZ-BYNSBNAKSA-N CC1=C[C@@H]2[C@@H](CC1)[C@](C)(O)CC[C@H]2C(C)C NPC29599 Alpha-Conidendrin (3aR,9S,9aR)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one CHEMBL463246 457194 ZINC000004404409 NPC29599 C20H20O6 356.13 -1.2348 3 1.768 2 2 85.22 7 4 26 0 InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14+,19+/m1/s1 CAYMSCGTKZIVTN-TYILLQQXSA-N COc1cc2C[C@H]3C(=O)OC[C@@H]3[C@H](c2cc1O)c1ccc(c(c1)OC)O NPC174679 Alpha-Hederin (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL447565 73296 ZINC000095098996 39951 NPC174679 C41H66O12 750.46 -1.444 4.65 6.221 12 7 195.6 20 7 53 3 InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 KEOITPILCOILGM-LLJOFIFVSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC128713 Alpha-Ketoglutaric Acid 2-oxopentanedioic acid CHEMBL1686 51 UNPD185510 NPC128713 C5H6O5 146.02 -0.6738 1.46 -1.056 5 2 91.67 6 0 10 0 InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) KPGXRSRHYNQIFN-UHFFFAOYSA-N OC(=O)CCC(=O)C(=O)O NPC192577 Alpha-Lapachone 2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione CHEMBL441441 72732 ZINC000001628348 31418 NPC192577 C15H14O3 242.09 0.0558 2.78 3.236 3 0 43.37 2 3 18 0 InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3 PJWHOPKRRBUSDH-UHFFFAOYSA-N O=C1C2=C(CCC(O2)(C)C)C(=O)c2c1cccc2 NPC158737 Alpha-Methylcubebin 5-[[(2R,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole CHEMBL520915 44575384 ZINC000040413296 14257 NPC158737 C21H22O6 370.14 -0.6373 3.11 3.602 2 0 55.38 6 5 27 0 InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3/t15-,16+,21+/m0/s1 UUUXPUGZNDRYSV-GCKMJXCFSA-N CO[C@@H]1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC290690 Alpha-Peltoboykinolic Acid (1S,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,4a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid CHEMBL509107 12016585 UNPD102907 NPC290690 C30H48O3 456.36 1.4838 4.43 9.771 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-18-10-13-27(5)16-17-30(25(32)33)20(24(27)19(18)2)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27-,28+,29-,30-/m1/s1 RXVRYAUOTRSYDU-XGZOTURZSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C(=O)O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC13991 Alpha-Pinene 4,6,6-trimethylbicyclo[3.1.1]hept-3-ene CHEMBL442565 6654 40349 NPC13991 C10H16 136.13 1.5162 2.56 4.177 0 0 0 3 1 10 0 InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 GRWFGVWFFZKLTI-UHFFFAOYSA-N CC1=CCC2CC1C2(C)C NPC475704 Alpha-Santalol (Z)-5-[(1R,3R,6S)-2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl]-2-methylpent-2-en-1-ol CHEMBL512210 11085337 NPC475704 C15H24O 220.18 1.078 3 4.825 1 1 20.23 8 1 16 0 InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11?,12-,13+,14-,15?/m1/s1 PDEQKAVEYSOLJX-RQGDDBKYSA-N OC/C(=C\CC[C@]1(C)C2C[C@@H]3C1(C)[C@@H]3C2)/C NPC177932 Alpha-Santonin (3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione CHEMBL259254 221071 ZINC000003881689 25339 NPC177932 C15H18O3 246.13 1.2533 2.78 2.045 3 0 43.37 3 3 18 0 InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 XJHDMGJURBVLLE-BOCCBSBMSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C NPC195713 Alpha-Terthienyl 2,5-dithiophen-2-ylthiophene CHEMBL90017 65067 ZINC000000109841 25204 NPC195713 C12H8S3 247.98 1.7718 2.45 4.693 0 0 84.72 2 3 15 0 InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H KXSFECAJUBPPFE-UHFFFAOYSA-N c1csc(c1)c1ccc(s1)c1cccs1 NPC173019 Alpha-Terthienylmethanol [5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]methanol CHEMBL90170 454740 ZINC000006567211 NPC173019 C13H10OS3 277.99 1.3231 2.45 3.673 1 1 104.95 4 3 17 0 InChI=1S/C13H10OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-7,14H,8H2 WAYZWWNNJZMQCQ-UHFFFAOYSA-N OCc1ccc(s1)c1ccc(s1)c1cccs1 NPC281195 Alpha-Thujaplicin 2-hydroxy-3-propan-2-ylcyclohepta-2,4,6-trien-1-one CHEMBL1275969 80297 ZINC000002041733 32064 NPC281195 C10H12O2 164.08 0.9538 2.34 2.138 2 1 37.3 4 1 12 0 InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12) TUFYVOCKVJOUIR-UHFFFAOYSA-N CC(c1ccccc(c1=O)O)C NPC126759 Alpha-Tochopherol 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol CHEMBL49563 2116 NPC126759 C29H50O2 430.38 3.2935 4.43 10.938 0 1 29.46 21 2 31 2 InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3 GVJHHUAWPYXKBD-UHFFFAOYSA-N CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C NPC61473 Alpha-Tocoquinone 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione CHEMBL1223852 2734086 UNPD72542 24371 NPC61473 C29H50O3 446.38 3.0732 4.32 8.993 3 1 54.37 24 1 32 2 InChI=1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 LTVDFSLWFKLJDQ-IEOSBIPESA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C NPC139047 Alpha-Tocotrienol (2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol CHEMBL120276 5282347 UNPD127546 NPC139047 C29H44O2 424.33 6.316 4.43 8.157 0 1 29.46 18 2 31 1 InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 RZFHLOLGZPDCHJ-XZXLULOTSA-N C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)/CC/C=C(/CCC=C(C)C)\C NPC220498 Alphitolic Acid (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL511805 12305768 ZINC000042851758 NPC220498 C30H48O4 472.36 2.1268 4.32 8.595 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h18-24,31-32H,1,8-16H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22+,23+,24-,27-,28+,29+,30-/m0/s1 PFCVZKFJHRCLCC-PGOIBATFSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O NPC170084 Alpindenoside A 4-[(2S,6aR,8S,10aS)-8-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,7,10a-trimethyl-2,4,5,6,6a,8,9,10-octahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one CHEMBL558540 25158096 UNPD170705 NPC170084 C32H48O13 640.31 -2.2178 3.55 0.01 13 6 193.83 16 6 45 2 InChI=1S/C32H48O13/c1-14-22(34)24(36)26(38)29(42-14)45-27-25(37)23(35)19(12-33)43-30(27)44-21-7-9-32(4)17-11-18(16-8-10-40-28(16)39)41-13-15(17)5-6-20(32)31(21,2)3/h8,14,18-27,29-30,33-38H,5-7,9-13H2,1-4H3/t14-,18-,19+,20-,21-,22-,23+,24+,25-,26+,27+,29-,30-,32+/m0/s1 AEVODBWMGQYTNO-UOXHRDLNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CCC2=C3C[C@H](OC2)C2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC97716 Alpinumisoflavone 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one CHEMBL238628 5490139 ZINC000014417338 993 NPC97716 C20H16O5 336.1 -0.6795 3.11 2.912 1 2 75.99 5 4 25 0 InChI=1S/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3 RQAMSFTXEFSBPK-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C NPC141739 Alprenolol 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol CHEMBL266195 2119 NPC141739 C15H23NO2 249.17 0.0189 2.78 3.272 2 2 41.49 11 1 18 0 InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3 PAZJSJFMUHDSTF-UHFFFAOYSA-N C=CCc1ccccc1OCC(CNC(C)C)O NPC469462 Alstoyunine F CHEMBL1079305 46882339 NPC469462 C22H26N2O4 382.19 -1.7806 3.22 2.102 6 1 71.36 8 4 28 0 InChI=1S/C22H26N2O4/c1-10(27-3)17-12-8-15-19-22(13-6-4-5-7-14(13)23-19)9-16(24(15)21(17)26)18(12)20(22)28-11(2)25/h4-7,10,12,15-18,20-21,26H,8-9H2,1-3H3/t10?,12?,15-,16-,17-,18?,20?,21+,22+/m0/s1 XHABFDBTVXEZFH-YNQCBNRXSA-N COC([C@H]1C2C[C@@H]3N([C@@H]1O)[C@@H]1C2C(OC(=O)C)[C@]2(C3=Nc3c2cccc3)C1)C NPC138978 Altenusin 2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoic acid CHEMBL483531 6918469 ZINC000013118241 NPC138978 C15H14O6 290.08 -1.0305 2.45 2.399 2 4 107.22 9 2 21 0 InChI=1S/C15H14O6/c1-7-3-11(16)12(17)6-9(7)10-4-8(21-2)5-13(18)14(10)15(19)20/h3-6,16-18H,1-2H3,(H,19,20) ADPBTBPPIIKLEH-UHFFFAOYSA-N COc1cc(O)c(c(c1)c1cc(O)c(cc1C)O)C(=O)O NPC469520 Alterperylenol (1R,12aS,12bR)-1,4,9,12a-tetrahydroxy-2,12b-dihydro-1H-perylene-3,10-dione CHEMBL1081908 14213481 NPC469520 C20H14O6 350.08 -2.3425 3 -0.458 4 4 115.06 4 5 26 0 InChI=1S/C20H14O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-6,14,19,21-22,25-26H,7H2/t14-,19+,20-/m1/s1 MTOHOIPTYJIUCH-VOBQZIQPSA-N O=C1C[C@@H](O)[C@H]2c3c1c(O)ccc3c1c3[C@]2(O)C=CC(=O)c3c(cc1)O NPC85310 Altertoxin I (12S,12aS,12bR)-4,9,12,12b-tetrahydroxy-2,11,12,12a-tetrahydro-1H-perylene-3,10-dione CHEMBL521470 104860 ZINC000006092274 NPC85310 C20H16O6 352.09 -2.4132 3 -0.303 4 4 115.06 4 5 26 0 InChI=1S/C20H16O6/c21-10-3-1-8-9-2-4-11(22)17-12(23)5-6-20(26,18(9)17)19-14(25)7-13(24)16(10)15(8)19/h1-4,14,19,21-22,25-26H,5-7H2/t14-,19+,20-/m0/s1 GJIALGLHOBXNAT-KPOBHBOGSA-N O=C1C[C@H](O)[C@@H]2c3c1c(O)ccc3c1c3[C@@]2(O)CCC(=O)c3c(cc1)O NPC277788 Altholactone (2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one CHEMBL512401 442513 ZINC000004098425 25638 NPC277788 C13H12O4 232.07 -0.546 2.45 2.321 4 1 55.76 2 3 17 0 InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1 ZKIRVBNLJKGIEM-WKSBVSIWSA-N O=C1C=C[C@H]2[C@@H](O1)[C@H](O)[C@H](O2)c1ccccc1 NPC470922 Altissinol A CHEMBL2314663 71519983 NPC470922 C30H38O12 590.24 -0.9874 3.44 0.109 12 4 186.12 17 5 42 1 InChI=1S/C30H38O12/c1-7-13(3)23(34)39-11-28(37,8-2)26(36)42-20-19-15(5)21(32)30(38)25-27(6)16(14(4)9-17(31)22(27)33)10-18(41-24(20)35)29(19,25)12-40-30/h7,9,16,18-22,25,32-33,37-38H,5,8,10-12H2,1-4,6H3/b13-7-/t16-,18+,19+,20+,21+,22+,25+,27+,28?,29-,30+/m0/s1 SVVNBEJHMASBLJ-HARZPQNQSA-N C/C=C(\C(=O)OCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1C(=C)[C@@H](O)[C@]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)(CC)O)/C NPC470919 Altissinol B CHEMBL2314659 71519984 NPC470919 C25H34O9 478.22 -1.2551 3.22 0.669 9 4 142.75 12 5 34 0 InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,13-19,22,26-28,31H,4,6,8-9H2,1-3,5H3/t10?,13-,14-,15+,16+,17+,18+,19+,22+,23+,24-,25+/m0/s1 WGNVNSPRXOUTKL-WCZQPVQQSA-N CCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1C(=C)[C@@H](O)[C@]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)(OC3)O)C NPC209393 Alvaradoin E [(2S,3R,4R,5R,6S)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl] acetate CHEMBL549820 16736655 ZINC000096902284 NPC209393 C22H22O9 430.13 -2.3589 2.89 1.314 7 5 153.75 10 4 31 0 InChI=1S/C22H22O9/c1-8-6-11-14(21-19(28)18(27)20(29)22(31-21)30-9(2)23)10-4-3-5-12(24)15(10)17(26)16(11)13(25)7-8/h3-7,14,18-22,24-25,27-29H,1-2H3/t14-,18+,19+,20+,21-,22+/m0/s1 ANCSMTDJGPZSRP-ZKQYTOOUSA-N CC(=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)[C@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O NPC205172 Alvaradoin F [(2R,3R,4R,5R,6R)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl] acetate CHEMBL229574 44424597 ZINC000028652340 NPC205172 C22H22O9 430.13 -2.3589 2.89 1.314 7 5 153.75 10 4 31 0 InChI=1S/C22H22O9/c1-8-6-11-14(21-19(28)18(27)20(29)22(31-21)30-9(2)23)10-4-3-5-12(24)15(10)17(26)16(11)13(25)7-8/h3-7,14,18-22,24-25,27-29H,1-2H3/t14-,18-,19-,20-,21-,22+/m1/s1 ANCSMTDJGPZSRP-MGOVIWOVSA-N CC(=O)O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)[C@@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O NPC148323 Alvaradoin G [(2R,3R,4R,5S,6R)-2-acetyloxy-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5-dihydroxyoxan-4-yl] 3-methylbut-2-enoate CHEMBL229575 44424598 ZINC000028652346 NPC148323 C27H28O10 512.17 -0.5402 3.33 2.074 8 4 159.82 14 4 37 0 InChI=1S/C27H28O10/c1-11(2)8-18(31)36-26-23(33)25(37-27(24(26)34)35-13(4)28)19-14-6-5-7-16(29)20(14)22(32)21-15(19)9-12(3)10-17(21)30/h5-10,19,23-27,29-30,33-34H,1-4H3/t19-,23+,24-,25-,26-,27+/m1/s1 NVWRUTJMHZBGQX-ZSXTWDPGSA-N CC(=CC(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)C)O[C@@H]([C@@H]1O)[C@@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C NPC283480 Alvaradoin H [(2S,3R,4R,5S,6S)-2-acetyloxy-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5-dihydroxyoxan-4-yl] 3-methylbut-2-enoate CHEMBL559908 16736265 ZINC000058598789 NPC283480 C27H28O10 512.17 -0.5402 3.33 2.074 8 4 159.82 14 4 37 0 InChI=1S/C27H28O10/c1-11(2)8-18(31)36-26-23(33)25(37-27(24(26)34)35-13(4)28)19-14-6-5-7-16(29)20(14)22(32)21-15(19)9-12(3)10-17(21)30/h5-10,19,23-27,29-30,33-34H,1-4H3/t19-,23-,24+,25-,26+,27+/m0/s1 NVWRUTJMHZBGQX-VJXMHWMPSA-N CC(=CC(=O)O[C@H]1[C@@H](O)[C@H](OC(=O)C)O[C@H]([C@@H]1O)[C@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C NPC208651 Alvaradoin I [(2R,3R,4R,5R,6S)-2-acetyloxy-3,5-dihydroxy-6-[(9R)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate CHEMBL376398 44424600 ZINC000028652352 NPC208651 C27H28O11 528.16 -1.1545 3.22 0.742 9 5 180.05 15 4 38 0 InChI=1S/C27H28O11/c1-11(2)8-18(31)37-24-22(33)25(38-26(23(24)34)36-13(4)28)27(35)14-6-5-7-16(29)19(14)21(32)20-15(27)9-12(3)10-17(20)30/h5-10,22-26,29-30,33-35H,1-4H3/t22-,23-,24-,25+,26+,27-/m1/s1 CWTBVTWONZDFAF-IQKWJPHWSA-N CC(=CC(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)C)O[C@@H]([C@@H]1O)[C@@]1(O)c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C NPC206641 Alvaradoin J [(2R,3R,4R,5R,6S)-2-acetyloxy-3,5-dihydroxy-6-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate CHEMBL229629 44424601 ZINC000028652356 NPC206641 C27H28O11 528.16 -1.1545 3.22 0.742 9 5 180.05 15 4 38 0 InChI=1S/C27H28O11/c1-11(2)8-18(31)37-24-22(33)25(38-26(23(24)34)36-13(4)28)27(35)14-6-5-7-16(29)19(14)21(32)20-15(27)9-12(3)10-17(20)30/h5-10,22-26,29-30,33-35H,1-4H3/t22-,23-,24-,25+,26+,27+/m1/s1 CWTBVTWONZDFAF-DKYHJMRNSA-N CC(=CC(=O)O[C@H]1[C@@H](O)[C@@H](OC(=O)C)O[C@@H]([C@@H]1O)[C@]1(O)c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C NPC174599 Alvaradoin K [(2S,3R,4R,5R,6R)-6-[(9R)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate CHEMBL376400 44424602 ZINC000100076377 NPC174599 C25H26O9 470.16 -0.9193 3.22 1.763 7 5 153.75 12 4 34 0 InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-22(31)21(30)23(34-25(24)32)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21-,22-,23-,24-,25+/m1/s1 XSVRTNDEOWGZRL-JZZVODJTSA-N CC(=CC(=O)O[C@H]1[C@@H](O)O[C@@H]([C@@H]([C@H]1O)O)[C@@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C NPC192219 Alvaradoin L [(2S,3R,4R,5R,6R)-6-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-2,4,5-trihydroxyoxan-3-yl] 3-methylbut-2-enoate CHEMBL229683 44424603 ZINC000028652360 NPC192219 C25H26O9 470.16 -0.9193 3.22 1.763 7 5 153.75 12 4 34 0 InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-22(31)21(30)23(34-25(24)32)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21+,22+,23+,24+,25-/m0/s1 XSVRTNDEOWGZRL-WAFPUELGSA-N CC(=CC(=O)O[C@H]1[C@@H](O)O[C@@H]([C@@H]([C@H]1O)O)[C@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C NPC82190 Alvaradoin M [(2R,3S,4R,5R,6S)-2-[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-3,5,6-trihydroxyoxan-4-yl] 3-methylbut-2-enoate CHEMBL229684 44424604 ZINC000028652364 NPC82190 C25H26O9 470.16 -0.9193 3.22 1.763 7 5 153.75 12 4 34 0 InChI=1S/C25H26O9/c1-10(2)7-16(28)33-24-21(30)23(34-25(32)22(24)31)17-12-5-4-6-14(26)18(12)20(29)19-13(17)8-11(3)9-15(19)27/h4-9,17,21-27,30-32H,1-3H3/t17-,21-,22+,23+,24+,25-/m0/s1 XVEVCPOACUOIOH-RUSJTPRDSA-N CC(=CC(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]([C@@H]1O)[C@H]1c2cccc(c2C(=O)c2c1cc(C)cc2O)O)C NPC3449 Alvaradoin N [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-2-yl] acetate CHEMBL229685 44424605 ZINC000028652368 NPC3449 C22H22O10 446.12 -2.9732 2.78 -0.018 8 6 173.98 11 4 32 1 InChI=1S/C22H22O10/c1-8-6-11-15(13(25)7-8)16(26)14-10(4-3-5-12(14)24)22(11,30)20-18(28)17(27)19(29)21(32-20)31-9(2)23/h3-7,17-21,24-25,27-30H,1-2H3/t17-,18-,19-,20+,21+,22+/m1/s1 OQNNWFYYFFGLHR-UQOPEDAQSA-N CC(=O)O[C@H]1O[C@@H]([C@@H]([C@H]([C@H]1O)O)O)[C@]1(O)c2cccc(c2C(=O)c2c1cc(C)cc2O)O NPC21471 Ambrosin (3aS,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-3a,4,5,6,6a,9b-hexahydroazuleno[8,7-b]furan-2,9-dione CHEMBL115843 92119 ZINC000004097989 NPC21471 C15H18O3 246.13 0.9475 2.78 2.003 3 0 43.37 2 3 18 0 InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6-8,10-11,13H,2,4-5H2,1,3H3/t8-,10-,11-,13+,15-/m0/s1 IFXGCKRDLITNAU-JHSUYXJUSA-N C[C@H]1CC[C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C NPC138299 Amentoflavone 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL63354 5281600 UNPD70123 1030 NPC138299 C30H18O10 538.09 -3.769 3.66 2.302 2 6 173.98 9 6 40 1 InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H YUSWMAULDXZHPY-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O NPC214729 Americanin A (E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal CHEMBL482240 44575382 ZINC000033913507 1034 NPC214729 C18H16O6 328.09 -1.6096 2.78 1.764 2 3 96.22 7 3 24 0 InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+/t17-,18-/m0/s1 NTXXGPYGMQQSML-QLJMBOKNSA-N O=C/C=C/c1ccc2c(c1)O[C@H]([C@@H](O2)c1ccc(c(c1)O)O)CO NPC150323 Aminobenzoic Acid 4-azaniumylbenzoate CHEMBL542 7057990;978 UNPD178955 NPC150323 C7H7NO2 137.05 -0.9897 1.9 1.003 3 2 63.32 3 1 10 0 InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N OC(=O)c1ccc(cc1)N NPC474926 Aminoglutethimide 3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione CHEMBL488 2145 NPC474926 C13H16N2O2 232.12 -1.5669 2.45 1.931 4 2 75.68 5 2 17 0 InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17) ROBVIMPUHSLWNV-UHFFFAOYSA-N CCC1(CCC(=NC1=O)O)c1ccc(cc1)N NPC301702 Aminosalicylic Acid 4-amino-2-hydroxybenzoic acid CHEMBL1169 4649 33113 NPC301702 C7H7NO3 153.04 -1.45 1.79 1.023 3 3 83.55 4 1 11 0 InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11) WUBBRNOQWQTFEX-UHFFFAOYSA-N Nc1ccc(c(c1)O)C(=O)O NPC473017 Ammothamnidin (E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL3600412 6247097 NPC473017 C25H28O5 408.19 1.0437 3.66 4.967 1 4 97.99 15 2 30 0 InChI=1S/C25H28O5/c1-15(2)5-6-18(16(3)4)13-21-23(28)12-10-20(25(21)30)22(27)11-8-17-7-9-19(26)14-24(17)29/h5,7-12,14,18,26,28-30H,3,6,13H2,1-2,4H3/b11-8+ BGZLDYWPLZVXDX-DHZHZOJOSA-N CC(=CCC(C(=C)C)Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C NPC163846 Amorfrutin A 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid CHEMBL491820 17950432 ZINC000013340605 NPC163846 C21H24O4 340.17 1.2503 3.33 7.447 2 2 66.76 12 2 25 1 InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24) CTNFTPUIYFUXBE-UHFFFAOYSA-N COc1cc(CCc2ccccc2)c(c(c1CC=C(C)C)O)C(=O)O NPC33728 Amorphastilbol 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-[(E)-2-phenylethenyl]benzene-1,3-diol CHEMBL500257 6440462 UNPD68246 NPC33728 C24H28O2 348.21 2.6568 3.88 8.746 0 2 40.46 12 2 26 1 InChI=1S/C24H28O2/c1-18(2)8-7-9-19(3)12-15-22-23(25)16-21(17-24(22)26)14-13-20-10-5-4-6-11-20/h4-6,8,10-14,16-17,25-26H,7,9,15H2,1-3H3/b14-13+,19-12+ YPGQBVBJFQCVKA-ORSZPIRQSA-N C/C(=C\Cc1c(O)cc(cc1O)/C=C/c1ccccc1)/CCC=C(C)C NPC288534 Amorphispironone CHEMBL491001 3086653 UNPD34681 NPC288534 C23H22O7 410.14 -0.5647 3.22 1.837 5 0 80.29 6 5 30 0 InChI=1S/C23H22O7/c1-22(2)8-7-12-14(30-22)6-5-13-20(25)19-17(29-21(12)13)11-28-23(19)10-16(27-4)15(26-3)9-18(23)24/h5-10,17,19H,11H2,1-4H3/t17-,19+,23+/m1/s1 SEEWCETYCHIPHH-FHJLPGHOSA-N COC1=C[C@]2(OC[C@@H]3[C@H]2C(=O)c2c(O3)c3C=CC(Oc3cc2)(C)C)C(=O)C=C1OC NPC180605 Ampelopsin C CHEMBL466300 44583909 UNPD118196 NPC180605 C42H32O9 680.2 -4.2826 5.09 6.19 0 8 171.07 12 9 51 2 InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40-,42+/m0/s1 QDEHKEFWCRAFDN-DMGQSWNOSA-N Oc1ccc(cc1)[C@H]1c2c(O)cc(cc2[C@H]2c3c4[C@@H]1[C@@H](c1cc(O)cc(c1)O)[C@@H](c4c(cc3O[C@@H]2c1ccc(cc1)O)O)c1ccc(cc1)O)O NPC112609 Amphetamine 1-phenylpropan-2-amine CHEMBL405 3007 NPC112609 C9H13N 135.1 -0.6866 2.34 3.582 1 1 26.02 4 1 10 0 InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3 KWTSXDURSIMDCE-UHFFFAOYSA-N CC(Cc1ccccc1)N NPC146373 Anabasine 3-[(2S)-piperidin-2-yl]pyridine CHEMBL1526229 205586 UNPD180207 NPC146373 C10H14N2 162.12 -1.3232 2.34 1.604 2 1 24.92 1 2 12 0 InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/t10-/m0/s1 MTXSIJUGVMTTMU-JTQLQIEISA-N C1CC[C@H](NC1)c1cccnc1 NPC184579 Anacardic Acid 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid CHEMBL455368 9875131 ZINC000017198574 23302 NPC184579 C22H30O3 342.22 -0.0542 3.55 9.533 2 2 57.53 15 1 25 2 InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4-,8-7- QUVGEKPNSCFQIR-UTOQUPLUSA-N C=CC/C=C\C/C=C\CCCCCCCc1cccc(c1C(=O)O)O NPC35856 Anacardic Acid 2-hydroxy-6-pentadecylbenzoic acid CHEMBL33778 167551 UNPD23121 NPC35856 C22H36O3 348.27 -4.3304 3.55 10.553 2 2 57.53 18 1 25 2 InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25) ADFWQBGTDJIESE-UHFFFAOYSA-N CCCCCCCCCCCCCCCc1cccc(c1C(=O)O)O NPC242930 Anandamide (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide CHEMBL15848 5281969 UNPD193878 NPC242930 C22H37NO2 347.28 0.7608 3.55 7.848 3 2 52.82 19 0 25 2 InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15- LGEQQWMQCRIYKG-DOFZRALJSA-N CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=NCCO)O NPC248593 Anastatin A (2S)-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-[1]benzofuro[3,2-g]chromen-4-one CHEMBL9167 10134240 UNPD50696 NPC248593 C21H14O7 378.07 -2.4288 3 1.419 1 4 120.36 5 5 28 0 InChI=1S/C21H14O7/c22-10-3-1-9(2-4-10)15-7-14(25)20-18(27-15)8-17-19(21(20)26)11-5-12(23)13(24)6-16(11)28-17/h1-6,8,15,22-24,26H,7H2/t15-/m0/s1 DBSPNTHFWOUQFX-HNNXBMFYSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)c2c(o1)cc(c(c2)O)O NPC69006 Andalasin A 2-[1-(2,4-dihydroxyphenyl)-2-(3,5-dihydroxyphenyl)ethyl]-5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol CHEMBL484253 44576243 38447 NPC69006 C28H24O8 488.15 -3.0243 3.66 3.239 0 8 161.84 14 4 36 1 InChI=1S/C28H24O8/c29-18-4-3-17(24(33)13-18)2-1-15-10-26(35)28(27(36)11-15)23(22-6-5-19(30)14-25(22)34)9-16-7-20(31)12-21(32)8-16/h1-8,10-14,23,29-36H,9H2/b2-1+ PKNYNWYISFVUKM-OWOJBTEDSA-N Oc1cc(O)cc(c1)CC(c1ccc(cc1O)O)c1c(O)cc(cc1O)/C=C/c1ccc(cc1O)O NPC86316 Andrograpanin 4-[2-[(1R,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one CHEMBL518137 11666871 ZINC000031163472 1149 NPC86316 C20H30O3 318.22 1.0113 3.33 4.9 3 1 46.53 7 3 23 0 InChI=1S/C20H30O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h9,16-17,21H,1,4-8,10-13H2,2-3H3/t16-,17-,19+,20+/m1/s1 WKKBRRFSRMDTJB-JYBIWHBTSA-N OC[C@]1(C)CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C NPC264153 Andrographiside (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one CHEMBL519275 44593583 ZINC000042878570 1158 NPC264153 C26H40O10 512.26 -2.075 3.22 1.376 10 6 166.14 14 4 36 1 InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1 VUEPOIYXKZTLMD-ANZZXSATSA-N OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3C/C=C/2\[C@H](O)COC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC124512 Andrographolide (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one CHEMBL186141 5318517 ZINC000003881797 NPC124512 C20H30O5 350.21 -0.3281 3.11 2.913 5 3 86.99 8 3 25 0 InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 BOJKULTULYSRAS-OTESTREVSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\[C@H](O)COC1=O)C NPC139397 Androstenedione (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione CHEMBL274826 6128 UNPD49376 NPC139397 C19H26O2 286.19 0.8312 3.33 3.028 2 0 34.14 2 4 21 0 InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 AEMFNILZOJDQLW-QAGGRKNESA-N O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C NPC54123 Androstenedone (8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione CHEMBL1078534 13472 UNPD77271 33926 NPC54123 C19H24O2 284.18 1.0951 3.33 3.496 2 0 34.14 2 4 21 0 InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 LUJVUUWNAPIQQI-QAGGRKNESA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C NPC268388 Anemarchalconyn 1,3-bis(4-hydroxyphenyl)prop-2-yn-1-one CHEMBL1078554 44557158 ZINC000049000320 28678 NPC268388 C15H10O3 238.06 -0.594 2.78 3.356 1 2 57.53 3 2 18 0 InChI=1S/C15H10O3/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-2,4-9,16-17H PYTBOJXUAJEHLW-UHFFFAOYSA-N Oc1ccc(cc1)C#CC(=O)c1ccc(cc1)O NPC99886 Anethole 1-methoxy-4-[(E)-prop-1-enyl]benzene CHEMBL452630 637563 UNPD20582 33412 NPC99886 C10H12O 148.09 0.8555 2.45 3.979 0 0 9.23 4 1 11 0 InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+ RUVINXPYWBROJD-ONEGZZNKSA-N C/C=C/c1ccc(cc1)OC NPC246903 Angelicin furo[2,3-h]chromen-2-one CHEMBL53569 10658 ZINC000000073700 37914 NPC246903 C11H6O3 186.03 0.1159 2.34 2.134 1 0 39.44 0 3 14 0 InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H XDROKJSWHURZGO-UHFFFAOYSA-N O=c1ccc2c(o1)c1ccoc1cc2 NPC213603 Angolensin 1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one CHEMBL1373918 3584988 1240 NPC213603 C16H16O4 272.1 -0.9414 2.78 2.755 1 2 66.76 8 2 20 0 InChI=1S/C16H16O4/c1-10(11-3-6-13(20-2)7-4-11)16(19)14-8-5-12(17)9-15(14)18/h3-10,17-18H,1-2H3 CCOJFDRSZSSKOG-UHFFFAOYSA-N COc1ccc(cc1)C(C(=O)c1ccc(cc1O)O)C NPC150978 Angustibalin [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate CHEMBL486196 442142 ZINC000002029735 NPC150978 C17H20O5 304.13 0.5603 2.78 1.291 5 0 69.67 5 3 22 0 InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1 DCNRYQODUSSOKC-HKHYKUHTSA-N CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C NPC55832 Angustone A 3-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL3808919 15664151 UNPD20185 NPC55832 C25H26O6 422.17 1.2469 3.55 3.489 1 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)28)18-12-31-21-11-20(27)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3 KKFAKKIIFUFASS-UHFFFAOYSA-N CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)C NPC303370 Anhydroaegeline (E)-N-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylprop-2-enamide CHEMBL510582 13821181 UNPD88495 NPC303370 C18H17NO2 279.13 -0.3806 3.11 6.12 2 1 41.82 7 2 21 1 InChI=1S/C18H17NO2/c1-21-17-10-7-16(8-11-17)13-14-19-18(20)12-9-15-5-3-2-4-6-15/h2-14H,1H3,(H,19,20)/b12-9+,14-13+ ZNOWFEIVNQBQRT-KAQIVPQOSA-N COc1ccc(cc1)/C=C/N=C(/C=C/c1ccccc1)O NPC25038 Anhydrobarakol CHEMBL457050 14429408 UNPD95603 NPC25038 C13H10O3 214.06 0.2542 2.56 1.474 3 0 35.53 2 3 16 0 InChI=1S/C13H10O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h3-6H,1-2H3 XMBHPPIZLUISDL-UHFFFAOYSA-N Cc1oc2cc(C)oc3c2c(c1)cc(=O)c3 NPC57879 Anisaldehyde 4-methoxybenzaldehyde CHEMBL161598 31244 UNPD72813 40201 NPC57879 C8H8O2 136.05 -0.2442 2.12 2.003 1 0 26.3 3 1 10 0 InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 ZRSNZINYAWTAHE-UHFFFAOYSA-N COc1ccc(cc1)C=O NPC224774 Anisocoumarin H 7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one CHEMBL408980 14376449 32659 NPC224774 C19H22O4 314.15 2.1496 3.11 3.466 2 1 55.76 10 2 23 0 InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3/b14-8+ VNADFOGBKXRWGC-RIYZIHGNSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC(C=C(C)C)O NPC124576 Anisole anisole CHEMBL278024 7519 ZINC000000897131 1290 NPC124576 C7H8O 108.06 -0.0518 2.12 2.563 0 0 9.23 2 1 8 0 InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 RDOXTESZEPMUJZ-UHFFFAOYSA-N COc1ccccc1 NPC231009 Annonacin 2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one CHEMBL476498 44575507 1313 NPC231009 C35H64O7 596.47 -8.338 4.54 8.451 7 4 116.45 32 2 42 2 InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27?,29-,30-,31-,32-,33-,34-/m1/s1 XNODZYPOIPVPRF-YHLSWKNRSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=CC(OC1=O)C)O)O)O)O NPC152212 Anolobine CHEMBL257746 164710 UNPD40438 NPC152212 C17H15NO3 281.11 -0.9042 2.89 1.85 1 2 50.72 1 5 21 0 InChI=1S/C17H15NO3/c19-11-1-2-12-10(5-11)6-13-15-9(3-4-18-13)7-14-17(16(12)15)21-8-20-14/h1-2,5,7,13,18-19H,3-4,6,8H2/t13-/m1/s1 LTSPCGWFQLHECP-CYBMUJFWSA-N Oc1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CCN1 NPC189470 Anonaine CHEMBL401798 160597 UNPD82308 35593 NPC189470 C17H15NO2 265.11 -0.4439 3 3.657 1 1 30.49 0 5 20 0 InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1 VZTUKBKUWSHDFM-CYBMUJFWSA-N c1ccc2c(c1)C[C@@H]1c3c2c2OCOc2cc3CCN1 NPC91478 Anthraflavicacid 2,6-dihydroxyanthracene-9,10-dione CHEMBL298398 6776 ZINC000003860201 NPC91478 C14H8O4 240.04 -1.4482 2.56 1.304 2 2 74.6 2 3 18 0 InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H APAJFZPFBHMFQR-UHFFFAOYSA-N Oc1ccc2c(c1)C(=O)c1c(C2=O)cc(cc1)O NPC130931 Anthranilic Acid 2-azaniumylbenzoate CHEMBL14173 3734162;227 UNPD99279 NPC130931 C7H7NO2 137.05 -0.9897 1.9 1.643 3 2 63.32 3 1 10 0 InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) RWZYAGGXGHYGMB-UHFFFAOYSA-N OC(=O)c1ccccc1N NPC19256 Anthraquinone anthracene-9,10-dione CHEMBL55659 6780 ZINC000003847491 1367 NPC19256 C14H8O2 208.05 -0.5276 2.78 4.074 2 0 34.14 0 3 16 0 InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H RZVHIXYEVGDQDX-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1cccc2 NPC267262 Anthrone 10H-anthracen-9-one CHEMBL124440 7018 NPC267262 C14H10O 194.07 0.1924 2.89 5.414 1 0 17.07 0 3 15 1 InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2 RJGDLRCDCYRQOQ-UHFFFAOYSA-N O=C1c2ccccc2Cc2c1cccc2 NPC232654 Antiarol 3,4,5-trimethoxyphenol CHEMBL1319047 69505 ZINC000000405113 40631 NPC232654 C9H12O4 184.07 -0.6157 2.01 0.501 0 1 47.92 7 1 13 0 InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3 VTCDZPUMZAZMSB-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)O NPC95412 Antimycin A [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate CHEMBL211501 14957 UNPD23499 NPC95412 C28H40N2O9 548.27 -1.5535 3.33 5.979 10 3 164.31 20 2 39 2 InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 UIFFUZWRFRDZJC-SBOOETFBSA-N CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)CC(C)C)C)N=C(c1cccc(c1O)N=CO)O NPC83241 Antimycin A3 [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate CHEMBL436605 245869 UNPD183549 NPC83241 C26H36N2O9 520.24 -0.9775 3.11 4.841 10 3 164.31 18 2 37 0 InChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 PVEVXUMVNWSNIG-PDPGNHKXSA-N CCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)CC(C)C)C)N=C(c1cccc(c1O)N=CO)O NPC50898 Apigenin 5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL28 5280443 ZINC000003871576 40903 NPC50898 C15H10O5 270.05 -1.8845 2.56 1.567 1 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H KZNIFHPLKGYRTM-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O NPC282169 Apigenin-7-O-Beta-D-Glucuronide (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid CHEMBL254213 5319484 ZINC000013543704 NPC282169 C21H18O11 446.08 -3.5292 2.56 0.616 7 6 183.21 10 4 32 1 InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 JBFOLLJCGUCDQP-ZFORQUDYSA-N OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC27942 Apigenin-7-O-Beta-D-Glucuronide Methyl Ester methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate CHEMBL464868 13844658 ZINC000040874044 NPC27942 C22H20O11 460.1 -3.2782 2.67 0.937 7 5 172.21 11 4 33 0 InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-8,17-20,22-24,26-28H,1H3/t17-,18-,19+,20-,22+/m0/s1 XXKIWCKZQFBXIR-SXFAUFNYSA-N COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC210003 Apigetrin 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL487017 5280704 ZINC000003983877 35394 NPC210003 C21H20O10 432.11 -3.6314 2.67 0.459 6 6 166.14 10 4 31 1 InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 KMOUJOKENFFTPU-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC122809 Apiin 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL1535342 5280746 ZINC000003983878 NPC122809 C26H28O14 564.15 -5.0401 2.78 -0.878 10 8 225.06 15 5 40 1 InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1 NTDLXWMIWOECHG-YRCFQSNFSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO NPC92869 Apiol 4,7-dimethoxy-5-prop-2-enyl-1,3-benzodioxole CHEMBL1560118 10659 ZINC000000000048 30621 NPC92869 C12H14O4 222.09 0.6224 2.34 1.831 0 0 36.92 6 2 16 0 InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3 QQRSPHJOOXUALR-UHFFFAOYSA-N C=CCc1cc(OC)c2c(c1OC)OCO2 NPC51198 Aplysiatoxin CHEMBL1256416 21672114 UNPD109185 NPC51198 C32H47BrO10 670.24 0.1898 3.77 4.451 9 3 140.98 18 4 43 0 InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1 RHJPBGWFGOAEID-BEDNPZBZSA-N CO[C@H](c1cc(O)ccc1Br)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@H](O)C)C NPC32163 Apocynin 1-(4-hydroxy-3-methoxyphenyl)ethanone CHEMBL346919 2214 UNPD157048 30622 NPC32163 C9H10O3 166.06 -0.766 2.12 0.891 1 1 46.53 5 1 12 0 InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 DFYRUELUNQRZTB-UHFFFAOYSA-N COc1cc(ccc1O)C(=O)C NPC91495 Arachidonic Acid (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid CHEMBL15594 444899 UNPD128376 NPC91495 C20H32O2 304.24 1.2639 3.44 8.349 2 1 37.3 16 0 22 2 InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- YZXBAPSDXZZRGB-DOFZRALJSA-N CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O NPC89051 Arauridine 1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione CHEMBL1092065 18323 ZINC000003834164 NPC89051 C9H12N2O6 244.07 -2.5465 1.57 -1.782 8 4 122.82 6 2 17 0 InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8-/m1/s1 DRTQHJPVMGBUCF-CCXZUQQUSA-N OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(nc1=O)O NPC220241 Arborinine 1-hydroxy-2,3-dimethoxy-10-methylacridin-9-one CHEMBL349609 5281832 UNPD122031 1614 NPC220241 C16H15NO4 285.1 -0.7122 2.67 1.906 2 1 59 6 3 21 0 InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3 ATBZZQPALSPNMF-UHFFFAOYSA-N COc1cc2c(c(c1OC)O)c(=O)c1c(n2C)cccc1 NPC142319 Arbutin (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol CHEMBL232202 440936 UNPD65093 NPC142319 C12H16O7 272.09 -2.6675 2.01 -0.238 5 5 119.61 8 2 19 0 InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 BJRNKVDFDLYUGJ-RMPHRYRLSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC176814 Arctigenin (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one CHEMBL435734 64981 UNPD195886 NPC176814 C21H24O6 372.16 -0.5036 3.11 2.934 2 1 74.22 11 3 27 0 InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 NQWVSMVXKMHKTF-JKSUJKDBSA-N COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)OC)O NPC229882 Arctiin (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one CHEMBL388452 100528 ZINC000028820378 NPC229882 C27H34O11 534.21 -2.2505 3.22 1.826 7 4 153.37 17 4 38 0 InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1 XOJVHLIYNSOZOO-SWOBOCGESA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC117668 Ardimerin Digallate [(2R,3S,4R,5R,6S)-6-[4,10-dihydroxy-3,9-dimethoxy-6,12-dioxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]benzo[c][1,5]benzodioxocin-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL228115 16681402 UNPD14467 26149 NPC117668 C42H40O26 960.18 -7.7012 3.22 -1.844 14 14 425.34 28 7 68 3 InChI=1S/C42H40O26/c1-61-33-13(35-29(53)27(51)25(49)21(65-35)9-63-39(57)11-3-17(43)23(47)18(44)4-11)7-15-37(31(33)55)67-42(60)16-8-14(34(62-2)32(56)38(16)68-41(15)59)36-30(54)28(52)26(50)22(66-36)10-64-40(58)12-5-19(45)24(48)20(46)6-12/h3-8,21-22,25-30,35-36,43-56H,9-10H2,1-2H3/t21-,22-,25-,26-,27+,28+,29-,30-,35+,36+/m1/s1 DXKGWDISVOGUDQ-XHWFIBSOSA-N COc1c(O)c2OC(=O)c3cc([C@@H]4O[C@H](COC(=O)c5cc(O)c(c(c5)O)O)[C@H]([C@@H]([C@H]4O)O)O)c(c(c3OC(=O)c2cc1[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)OC NPC40716 Ardisiacrispin B CHEMBL220982 10441164 UNPD26193 NPC40716 C53H86O22 1074.56 -5.169 4.87 1.376 22 12 342.9 30 10 75 3 InChI=1S/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h21,23-46,54-55,57-66H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,48-,49-,50+,51-,52+,53-/m0/s1 ZDIHSHLFPFGAGP-LLEYBADXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC87393 Ardisiamamilloside H CHEMBL429197 11125847 UNPD160360 26144 NPC87393 C47H74O17 910.49 -3.2028 4.76 2.306 17 8 260.59 23 9 64 2 InChI=1S/C47H74O17/c1-22-30(51)33(54)36(57)39(60-22)64-37-34(55)31(52)23(18-48)61-40(37)62-24-19-58-38(35(56)32(24)53)63-29-10-11-43(5)25(41(29,2)3)8-12-44(6)26(43)9-13-47-27-16-42(4,20-49)14-15-46(27,21-59-47)28(50)17-45(44,47)7/h20,22-27,29-40,48,51-57H,8-19,21H2,1-7H3/t22-,23+,24-,25-,26+,27+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+,47-/m0/s1 LDHINNKHMNWJCX-LOFXXVTMSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC189575 Ardisianoside B CHEMBL374092 16109773 UNPD24034 26140 NPC189575 C64H106O31 1370.67 -7.8177 5.09 -0.718 31 18 484.13 41 12 95 3 InChI=1S/C64H106O31/c1-58(2)14-15-63-24-85-64(33(63)16-58)13-9-32-60(5)11-10-35(59(3,4)31(60)8-12-61(32,6)62(64,7)17-34(63)70)91-56-50(94-54-46(81)43(78)38(73)27(19-66)87-54)41(76)30(23-84-56)90-57-51(95-52-44(79)36(71)25(69)22-83-52)49(40(75)29(21-68)89-57)93-55-47(82)48(39(74)28(20-67)88-55)92-53-45(80)42(77)37(72)26(18-65)86-53/h25-57,65-82H,8-24H2,1-7H3/t25-,26-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,43+,44-,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,57+,60+,61-,62+,63-,64+/m1/s1 OCSVOVNGBJMZTD-JKDSUZQNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC171741 Ardisianoside C CHEMBL268687 16109780 26139 NPC171741 C47H78O16 898.53 -2.5877 4.87 4.782 16 9 246.68 24 9 63 2 InChI=1S/C47H78O16/c1-22-30(50)33(53)36(56)39(59-22)63-37-34(54)31(51)23(19-48)60-40(37)61-24-20-57-38(35(55)32(24)52)62-29-11-12-43(6)25(42(29,4)5)9-13-44(7)26(43)10-14-47-27-17-41(2,3)15-16-46(27,21-58-47)28(49)18-45(44,47)8/h22-40,48-56H,9-21H2,1-8H3/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44+,45-,46+,47-/m0/s1 HERCSTJVHFDRGB-JTWYRERBSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC323231 Ardisianoside D CHEMBL268688 16109774 NPC323231 C46H76O16 884.51 -2.577 4.76 4.322 16 9 246.68 23 9 62 2 InChI=1S/C46H76O16/c1-40(2)14-15-45-21-58-46(27(45)16-40)13-9-26-42(5)11-10-29(41(3,4)25(42)8-12-43(26,6)44(46,7)17-28(45)49)61-37-35(55)32(52)24(20-57-37)60-39-36(33(53)31(51)23(18-47)59-39)62-38-34(54)30(50)22(48)19-56-38/h22-39,47-55H,8-21H2,1-7H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,42+,43-,44+,45-,46+/m1/s1 DYAQVNOJMUMVBF-XKXSQMESSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC224003 Ardisianoside E CHEMBL436518 16109781 UNPD195556 26137 NPC224003 C47H78O18 930.52 -4.1784 4.65 2.103 18 11 287.14 26 9 65 2 InChI=1S/C47H78O18/c1-41(2)25-7-11-44(5)26(8-12-47-27-15-42(3,20-50)13-14-46(27,21-60-47)28(51)16-45(44,47)6)43(25,4)10-9-29(41)64-40-37(65-39-36(58)34(56)31(53)23(18-49)62-39)32(54)24(19-59-40)63-38-35(57)33(55)30(52)22(17-48)61-38/h22-40,48-58H,7-21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44-,45+,46-,47+/m1/s1 QMDCUVOUEVYVPH-CDLHYRBUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(CO)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC205129 Ardisianoside F CHEMBL413646 16109775 UNPD23618 26136 NPC205129 C58H96O27 1224.61 -7.1615 4.87 -0.728 27 16 425.21 36 11 85 3 InChI=1S/C58H96O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h24-51,59-74H,7-23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1 OCLRKHSJKXGXRY-JOONIPAFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(CO)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC22709 Ardisianoside H CHEMBL374043 16109782 UNPD178431 26134 NPC22709 C70H114O37 1546.7 -9.5132 5.09 -2.76 37 21 580.35 47 13 107 3 InChI=1S/C70H114O37/c1-64(2)14-15-69-34(16-64)70(107-63(69)92)13-9-33-66(5)11-10-36(65(3,4)32(66)8-12-67(33,6)68(70,7)17-35(69)77)101-61-54(105-59-49(90)45(86)40(81)28(20-73)97-59)42(83)31(24-94-61)100-62-55(106-56-46(87)37(78)25(76)23-93-56)52(41(82)29(21-74)98-62)103-60-50(91)53(104-58-48(89)44(85)39(80)27(19-72)96-58)51(30(22-75)99-60)102-57-47(88)43(84)38(79)26(18-71)95-57/h25-62,71-91H,8-24H2,1-7H3/t25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,66+,67-,68+,69-,70+/m1/s1 WCJAQHZDGNSJBM-BNJUBNBQSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)C(=O)O3)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC157571 Ardisianoside J CHEMBL374984 16109783 UNPD57500 26132 NPC157571 C53H84O23 1088.54 -5.1176 4.76 0.871 23 12 359.97 30 10 76 3 InChI=1S/C53H84O23/c1-22-31(58)35(62)38(65)42(69-22)75-41-37(64)33(60)24(19-55)71-45(41)72-25-20-68-44(40(34(25)61)74-43-39(66)36(63)32(59)23(18-54)70-43)73-30-10-11-49(5)26(47(30,2)3)8-12-50(6)27(49)9-13-53-28-16-48(4,21-56)14-15-52(28,46(67)76-53)29(57)17-51(50,53)7/h21-45,54-55,57-66H,8-20H2,1-7H3/t22-,23+,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51-,52+,53-/m0/s1 SYINIHYNGYHPRE-KORAFSQNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)C(=O)O3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC106701 Ardisianosides A CHEMBL374091 16109779 UNPD171245 NPC106701 C70H116O36 1532.72 -9.5646 5.2 -2.255 36 21 563.28 47 13 106 3 InChI=1S/C70H116O36/c1-64(2)14-15-69-25-94-70(35(69)16-64)13-9-34-66(5)11-10-37(65(3,4)33(66)8-12-67(34,6)68(70,7)17-36(69)77)101-62-55(105-60-50(90)46(86)41(81)29(20-73)97-60)43(83)32(24-93-62)100-63-56(106-57-47(87)38(78)26(76)23-92-57)53(42(82)30(21-74)98-63)103-61-51(91)54(104-59-49(89)45(85)40(80)28(19-72)96-59)52(31(22-75)99-61)102-58-48(88)44(84)39(79)27(18-71)95-58/h26-63,71-91H,8-25H2,1-7H3/t26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,66+,67-,68+,69-,70+/m1/s1 YRTDPWGTGFRWCS-NVSDYHLPSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC14437 Arecoline methyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate CHEMBL7303 2230 UNPD93965 NPC14437 C8H13NO2 155.09 0.1341 2.01 0.172 3 0 29.54 4 1 11 0 InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 HJJPJSXJAXAIPN-UHFFFAOYSA-N COC(=O)C1=CCCN(C1)C NPC270412 Arecoline Hydrobromide methyl 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate;bromide CHEMBL449209 15487167;9301;57486785 NPC270412 C8H13NO2.BrH 155.09 0.1341 2.01 0.172 3 0 29.54 4 1 11 0 InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H AXOJRQLKMVSHHZ-UHFFFAOYSA-N COC(=O)C1=CCCN(C1)C.Br NPC212699 Arenastatin A (3S,10R,13E,16S)-10-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone CHEMBL264224 9938734 UNPD157557 NPC212699 C34H42N2O8 606.29 0.4465 4.1 6.796 9 2 139.54 14 4 44 1 InChI=1S/C34H42N2O8/c1-21(2)19-28-34(40)43-27(22(3)31-32(44-31)24-9-6-5-7-10-24)11-8-12-29(37)36-26(33(39)35-18-17-30(38)42-28)20-23-13-15-25(41-4)16-14-23/h5-10,12-16,21-22,26-28,31-32H,11,17-20H2,1-4H3,(H,35,39)(H,36,37)/b12-8+/t22-,26+,27-,28-,31+,32+/m0/s1 GPUHMLPBKTYERL-DEIZWQRYSA-N COc1ccc(cc1)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)CCN=C1O)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C NPC226453 Arginine (2S)-2-amino-5-(diaminomethylideneazaniumyl)pentanoate CHEMBL1485 28782;6322 UNPD20394 NPC226453 C6H14N4O2 174.11 -2.1807 1.46 -2.924 6 5 125.22 9 0 12 0 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N NC(=N)NCCC[C@@H](C(=O)O)N NPC93365 Aristeromycin (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol CHEMBL49935 65269 UNPD61388 NPC93365 C11H15N5O3 265.12 -2.3077 1.79 -1.203 8 4 130.31 6 3 19 0 InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1 UGRNVLGKAGREKS-GCXDCGAKSA-N OC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N NPC28425 Aristolactam Aiiia CHEMBL388956 10356352 ZINC000014779318 27139 NPC28425 C16H11NO4 281.07 -1.054 2.67 1.64 2 3 82.28 5 4 21 0 InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20) PFXGXKFPTAJYHV-UHFFFAOYSA-N COc1c(O)cc2c3c1c1cc(O)ccc1cc3N=C2O NPC260118 Aristolactam Biii CHEMBL390715 14526428 ZINC000014779351 35616 NPC260118 C18H15NO4 309.1 -0.237 2.89 2.678 2 1 60.28 7 4 23 0 InChI=1S/C18H15NO4/c1-21-10-5-4-9-6-13-15-12(18(20)19-13)8-14(22-2)17(23-3)16(15)11(9)7-10/h4-8H,1-3H3,(H,19,20) OQKGOEOSXXHWFQ-UHFFFAOYSA-N COc1ccc2c(c1)c1c(OC)c(OC)cc3c1c(c2)N=C3O NPC22928 Aristolactam F Ii CHEMBL226655 183523 ZINC000005998714 32799 NPC22928 C17H13NO4 295.08 -0.6455 2.78 3.003 2 2 71.28 6 4 22 0 InChI=1S/C17H13NO4/c1-21-15-11-9-6-4-3-5-8(9)7-10-12(11)13(17(20)18-10)16(22-2)14(15)19/h3-7,19H,1-2H3,(H,18,20) UQUSUGQKCAHMQJ-UHFFFAOYSA-N COc1c(O)c(OC)c2c3c1c1ccccc1cc3N=C2O NPC296742 Aristolactam I CHEMBL479127 96710 ZINC000001562070 36697 NPC296742 C17H11NO4 293.07 -0.4361 2.78 2.816 2 1 60.28 3 5 22 0 InChI=1S/C17H11NO4/c1-20-12-4-2-3-8-9(12)5-11-14-10(17(19)18-11)6-13-16(15(8)14)22-7-21-13/h2-6H,7H2,1H3,(H,18,19) MXOKGWUJNGEKBH-UHFFFAOYSA-N COc1cccc2c1cc1N=C(c3c1c2c1OCOc1c3)O NPC69213 Aristolactam Ii CHEMBL603073 148745 ZINC000006118118 1699 NPC69213 C16H9NO3 263.06 -0.3843 2.78 3.893 2 1 51.05 1 5 20 0 InChI=1S/C16H9NO3/c18-16-10-6-12-15(20-7-19-12)14-9-4-2-1-3-8(9)5-11(17-16)13(10)14/h1-6H,7H2,(H,17,18) KPVDACWQNCRKTG-UHFFFAOYSA-N OC1=Nc2c3c1cc1OCOc1c3c1c(c2)cccc1 NPC85661 Aristolochic Acid CHEMBL93353 2236 ZINC000000000052 24175 NPC85661 C17H11NO7 341.05 0.0658 2.45 2.79 2 1 108.13 6 4 25 0 InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) BBFQZRXNYIEMAW-UHFFFAOYSA-N COc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O NPC171882 Aristolochic Acid C 10-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid CHEMBL603494 165274 UNPD95541 NPC171882 C16H9NO7 327.04 -0.3427 2.34 2.06 2 2 119.13 5 4 24 0 InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20) NBFGYDJKTHENDP-UHFFFAOYSA-N Oc1ccc2c(c1)c1c3OCOc3cc(c1c(c2)N(=O)=O)C(=O)O NPC121510 Aristolochic Acid Iii 8-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid CHEMBL601026 148297 ZINC000006093915 NPC121510 C16H9NO7 327.04 -0.3427 2.34 2.271 2 2 119.13 5 4 24 0 InChI=1S/C16H9NO7/c18-11-3-1-2-7-8(11)4-10(17(21)22)13-9(16(19)20)5-12-15(14(7)13)24-6-23-12/h1-5,18H,6H2,(H,19,20) LGZIKBZSCRORQN-UHFFFAOYSA-N O=N(=O)c1cc2c(O)cccc2c2c1c(cc1c2OCO1)C(=O)O NPC240684 Aristolochic D 10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid CHEMBL604748 161218 ZINC000002584240 1719 NPC240684 C17H11NO8 357.05 -0.3945 2.34 1.616 2 2 128.36 7 4 26 0 InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21) PADIFGYTAXNCRK-UHFFFAOYSA-N COc1cc(O)cc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O NPC227361 Aristoloterpenate-I [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate CHEMBL505464 10347702 ZINC000042834223 NPC227361 C32H31NO8 557.2 2.7707 3.99 6.305 3 0 114.2 10 5 41 1 InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14-/t22-/m1/s1 CNCKKGCRDGSHDH-PTDIUHGLSA-N O=C/C/1=C\[C@@H](C/C(=C/CC/C(=C/CC1)/C)/C)OC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)N(=O)=O NPC61731 Aristoloterpenate-Ii [(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate CHEMBL463405 10346826 UNPD100086 NPC61731 C31H29NO7 527.19 2.8225 3.99 7.382 3 0 104.97 8 5 39 1 InChI=1S/C31H29NO7/c1-19-7-5-9-20(2)13-23(14-21(17-33)10-6-8-19)39-31(34)25-16-27-30(38-18-37-27)29-24-12-4-3-11-22(24)15-26(28(25)29)32(35)36/h3-4,8-9,11-12,14-17,23H,5-7,10,13,18H2,1-2H3/b19-8+,20-9+,21-14-/t23-/m1/s1 XJBILGKCOVAJTM-AJNUOSSRSA-N O=C/C/1=C\[C@@H](C/C(=C/CC/C(=C/CC1)/C)/C)OC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1)N(=O)=O NPC124658 Aristoloterpenate-Iii [(1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate CHEMBL508460 10507017 ZINC000042834286 1727 NPC124658 C32H31NO8 557.2 2.7707 3.99 6.305 3 0 114.2 10 5 41 1 InChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14+/t22-/m1/s1 CNCKKGCRDGSHDH-RKTZXBDWSA-N O=C/C/1=C/[C@@H](C/C(=C/CC/C(=C/CC1)/C)/C)OC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)N(=O)=O NPC186569 Aristoloterpenate-Iv [(1R,2E,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl] 6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate CHEMBL463406 10602218 UNPD113659 NPC186569 C31H29NO7 527.19 2.8225 3.99 7.382 3 0 104.97 8 5 39 1 InChI=1S/C31H29NO7/c1-19-7-5-9-20(2)13-23(14-21(17-33)10-6-8-19)39-31(34)25-16-27-30(38-18-37-27)29-24-12-4-3-11-22(24)15-26(28(25)29)32(35)36/h3-4,8-9,11-12,14-17,23H,5-7,10,13,18H2,1-2H3/b19-8+,20-9+,21-14+/t23-/m1/s1 XJBILGKCOVAJTM-PVLNEPQFSA-N O=C/C/1=C/[C@@H](C/C(=C/CC/C(=C/CC1)/C)/C)OC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1)N(=O)=O NPC149773 Aristophenone A CHEMBL516196 UNPD81856 NPC149773 C33H42O6 534.3 3.5602 4.43 7.733 4 3 111.9 19 3 39 1 InChI=1S/C33H42O6/c1-19(2)9-11-23-18-32(15-13-20(3)4)28(37)26(27(36)22-10-12-24(34)25(35)17-22)29(38)33(30(32)39,31(23,7)8)16-14-21(5)6/h9-10,12-14,17,23,34-35,37H,11,15-16,18H2,1-8H3/t23-,32+,33-/m1/s1 ZWAKZDYMQXZEGP-UMJMCJBLSA-N CC(=CC[C@]12C[C@@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C)C NPC256422 Aristophyllide A [(2S)-1-[(5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate CHEMBL449419 10840539 1729 NPC256422 C32H31NO8 557.2 2.2332 3.99 6.353 3 0 114.2 14 5 41 1 InChI=1S/C32H31NO8/c1-6-32(4)12-8-9-20(29(32)18(2)16-34)13-19(3)41-31(35)23-15-26-30(40-17-39-26)28-21-10-7-11-25(38-5)22(21)14-24(27(23)28)33(36)37/h6-7,9-11,14-16,19,29H,1-2,8,12-13,17H2,3-5H3/t19-,29+,32-/m0/s1 XXQZGCCUBVSBKJ-ZUECTMELSA-N O=CC(=C)[C@@H]1C(=CCC[C@]1(C)C=C)C[C@@H](OC(=O)c1cc2OCOc2c2c1c(cc1c2cccc1OC)N(=O)=O)C NPC231063 Arjunolic Acid (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL464466 73641 ZINC000031158038 39126 NPC231063 C30H48O5 488.35 0.8164 4.21 7.537 5 4 97.99 12 5 35 1 InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 RWNHLTKFBKYDOJ-DDHMHSPCSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C NPC25496 Armenin-B (2S,3S,3aR,5R)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one CHEMBL470873 21580159 UNPD138947 NPC25496 C21H24O6 372.16 -0.6028 3.11 3.136 4 0 63.22 8 4 27 0 InChI=1S/C21H24O6/c1-5-8-21-10-16(23-3)17(22)19(24-4)20(21)27-18(12(21)2)13-6-7-14-15(9-13)26-11-25-14/h5-7,9,12,16,18H,1,8,10-11H2,2-4H3/t12-,16-,18+,21-/m1/s1 SSPDVRMNHFFRCE-JDEKTIPCSA-N C=CC[C@]12C[C@@H](OC)C(=O)C(=C1O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2)OC NPC161957 Aromaticin (3aS,5R,5aR,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione CHEMBL494255 282529 ZINC000004097998 1768 NPC161957 C15H18O3 246.13 1.0131 2.78 1.581 3 0 43.37 2 3 18 0 InChI=1S/C15H18O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1 OSSDUQKWVVZIGP-SCGWIAOYSA-N C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C NPC185639 Aromoline CHEMBL509999 442333 UNPD18575 NPC185639 C37H40N2O6 608.29 -0.1345 4.65 5.579 2 1 72.86 9 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 HGNHIFJNOKGSKI-WDYNHAJCSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1OC)OC)C NPC209058 Artanomalide D CHEMBL1076802 44627812 26359 NPC209058 C32H36O8 548.24 1.2101 4.1 1.494 8 1 116.2 8 7 40 0 InChI=1S/C32H36O8/c1-14-12-20(35)23-25(22-15(2)11-19(34)21(14)22)39-28(37)32(23)13-31-10-9-29(32,5)26(31)24-18(16(3)27(36)38-24)7-8-30(31,6)40-17(4)33/h9-11,18,20,22-26,35H,3,7-8,12-13H2,1-2,4-6H3/t18-,20-,22-,23+,24-,25+,26-,29+,30-,31?,32?/m0/s1 VFJMOBCSAQZZGH-UPBIVHIMSA-N CC(=O)O[C@@]1(C)CC[C@@H]2[C@@H]([C@@H]3C41C=C[C@]3(C1(C4)C(=O)O[C@H]3[C@H]1[C@@H](O)CC(=C1[C@@H]3C(=CC1=O)C)C)C)OC(=O)C2=C NPC66581 Arteannuin B CHEMBL515516 6543478 ZINC000003982481 1785 NPC66581 C15H20O3 248.14 0.9014 2.78 2.647 3 0 38.83 2 4 18 0 InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1 QWQSMEDUZQDVLA-KPHNHPKPSA-N O=C1O[C@@]23[C@H](C1=C)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C NPC45125 Artecanin CHEMBL271164 442175 ZINC000004098032 3076 NPC45125 C15H18O5 278.12 -0.5756 2.56 0.273 5 1 71.59 3 5 20 0 InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14-,15+/m0/s1 KXLUWEYBZBGJRZ-POEOZHCLSA-N C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@]13[C@@H]2[C@]2(C)O[C@@H]2[C@@H]3O1)(C)O NPC51956 Artemether CHEMBL566534 68911 ZINC000014263142 NPC51956 C16H26O5 298.18 0.6572 2.67 3.334 5 0 46.15 5 3 21 0 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15-,16-/m1/s1 SXYIRMFQILZOAM-HVNFFKDJSA-N CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC176300 Artemetin 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one CHEMBL225700 5320351 UNPD68498 24616 NPC176300 C20H20O8 388.12 -1.563 2.78 1.957 2 1 92.68 12 3 28 0 InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3 RIGYMJVFEJNCKD-UHFFFAOYSA-N COc1ccc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)OC NPC48366 Arteminorin C 3-(6,7-dihydroxy-2-oxochromen-3-yl)-7-hydroxy-6,8-dimethoxychromen-2-one CHEMBL1085430 44178672 UNPD33071 NPC48366 C20H14O9 398.06 -1.1223 2.67 1.396 2 3 131.75 8 4 29 0 InChI=1S/C20H14O9/c1-26-15-6-9-4-11(20(25)29-17(9)18(27-2)16(15)23)10-3-8-5-12(21)13(22)7-14(8)28-19(10)24/h3-7,21-23H,1-2H3 XFGGVXYNIBUVBK-UHFFFAOYSA-N COc1cc2cc(c(=O)oc2c(c1O)OC)c1cc2cc(O)c(cc2oc1=O)O NPC285480 Artemisin CHEMBL77 44266427 23257 NPC285480 C15H22O5 282.15 0.8012 2.56 3.039 5 0 53.99 3 3 20 0 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15?/m1/s1 BLUAFEHZUWYNDE-XRNKLDBLSA-N O=C1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC260977 Artemisinin CHEMBL567597 9838675 NPC260977 C15H22O5 282.15 0.8012 2.56 3.039 5 0 53.99 3 3 20 0 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15-/m1/s1 BLUAFEHZUWYNDE-DKGJTOOQSA-N O=C1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC148872 Artemisitene CHEMBL526138 11000442 ZINC000028536516 NPC148872 C15H20O5 280.13 1.2901 2.56 2.857 5 0 53.99 2 3 20 0 InChI=1S/C15H20O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1 IGEBZMMCKFUABB-KPHNHPKPSA-N O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H](C1=C)CC[C@H]4C)OO3 NPC243677 Artepillin (E)-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-enoic acid CHEMBL456309 5472440 ZINC000000022210 28793 NPC243677 C19H24O3 300.17 3.4158 3.22 4.826 2 2 57.53 12 1 22 0 InChI=1S/C19H24O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-7,10-12,22H,8-9H2,1-4H3,(H,20,21)/b10-7+ KABCFARPAMSXCC-JXMROGBWSA-N CC(=CCc1cc(/C=C/C(=O)O)cc(c1O)CC=C(C)C)C NPC30102 Artesunate CHEMBL361497 6917864 NPC30102 C19H28O8 384.18 0.4477 2.67 2.925 8 1 100.52 9 3 27 0 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18-,19-/m1/s1 FIHJKUPKCHIPAT-AHIGJZGOSA-N OC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC156432 Artobiloxanthone CHEMBL1099162 46887866 ZINC000013373147 NPC156432 C25H22O7 434.14 -0.1817 3.44 2.087 1 4 116.45 8 5 32 0 InChI=1S/C25H22O7/c1-10(2)12-7-13-21(29)20-15(27)9-17-11(5-6-25(3,4)32-17)23(20)31-24(13)19-14(26)8-16(28)22(30)18(12)19/h5-6,8-9,12,26-28,30H,1,7H2,2-4H3/t12-/m1/s1 ZIYAGIMFLYOZDS-GFCCVEGCSA-N CC(=C)[C@H]1Cc2c(c3c1c(O)c(O)cc3O)oc1c(c2=O)c(O)cc2c1C=CC(O2)(C)C NPC310135 Artocarpanone (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one CHEMBL467194 15298902 UNPD37047 NPC310135 C16H14O6 302.08 -1.8662 2.56 0.453 1 3 96.22 6 3 22 0 InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)10-3-2-8(17)4-11(10)18/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 FQGBGNHGEUOZIW-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1O)O NPC282300 Artocarpin 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enyl)chromen-4-one CHEMBL72617 5458461 UNPD172833 NPC282300 C26H28O6 436.19 0.8929 3.66 4.919 1 3 96.22 14 3 32 0 InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+ KRGDFVQWQJIMEK-RMKNXTFCSA-N COc1cc2oc(c3ccc(cc3O)O)c(c(=O)c2c(c1/C=C/C(C)C)O)CC=C(C)C NPC278427 Artorigidin A (5R)-1,3,4,8,10-pentahydroxy-9,11-bis(3-methylbut-2-enyl)-5-prop-1-en-2-yl-5,6-dihydrobenzo[c]xanthen-7-one CHEMBL1094756 46834285 UNPD75356 NPC278427 C30H32O7 504.21 2.205 3.99 3.627 1 5 127.45 15 4 37 0 InChI=1S/C30H32O7/c1-13(2)7-9-16-25(33)17(10-8-14(3)4)29-24(26(16)34)27(35)19-11-18(15(5)6)22-23(30(19)37-29)20(31)12-21(32)28(22)36/h7-8,12,18,31-34,36H,5,9-11H2,1-4,6H3/t18-/m1/s1 LAAYVNVIRVOBNR-GOSISDBHSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c3c(O)cc(c(c3[C@H](Cc1c2=O)C(=C)C)O)O)O)C NPC285716 Ar-Turmerone (6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one CHEMBL1668333 160512 UNPD20274 23107 NPC285716 C15H20O 216.15 1.9959 3 5.62 1 0 17.07 8 1 16 1 InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1 NAAJVHHFAXWBOK-ZDUSSCGKSA-N CC(=CC(=O)C[C@@H](c1ccc(cc1)C)C)C NPC288838 Arundine 3-(1H-indol-3-ylmethyl)-1H-indole CHEMBL446452 3071 UNPD13038 37306 NPC288838 C17H14N2 246.12 -0.3846 3.11 4.426 2 2 31.58 2 4 19 0 InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2 VFTRKSBEFQDZKX-UHFFFAOYSA-N c1ccc2c(c1)c(c[nH]2)Cc1c[nH]c2c1cccc2 NPC13880 Arvelexin 2-(4-methoxy-1H-indol-3-yl)acetonitrile CHEMBL2063293 119406 UNPD128603 NPC13880 C11H10N2O 186.08 -0.4027 2.34 1.135 2 1 48.81 3 2 14 0 InChI=1S/C11H10N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5H2,1H3 DHOVDDVYXBMXDM-UHFFFAOYSA-N N#CCc1c[nH]c2c1c(OC)ccc2 NPC157944 Asaraldehyde 2,4,5-trimethoxybenzaldehyde CHEMBL1164301 20525 UNPD27277 24637 NPC157944 C10H12O4 196.07 -0.3478 2.12 1.115 1 0 44.76 7 1 14 0 InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 IAJBQAYHSQIQRE-UHFFFAOYSA-N COc1cc(C=O)c(cc1OC)OC NPC129687 Asarinin 5-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole CHEMBL43469 101612 ZINC000018037965 37111 NPC129687 C20H18O6 354.11 -1.6034 3 2.576 2 0 55.38 2 6 26 0 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m0/s1 PEYUIKBAABKQKQ-WZBLMQSHSA-N C1Oc2c(O1)cc(cc2)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 NPC91 Asclepin CHEMBL445086 441844 ZINC000008234195 1844 NPC91 C31H42O10 574.28 -1.3581 3.77 2.155 10 2 137.82 9 7 41 0 InChI=1S/C31H42O10/c1-16-10-25(39-17(2)33)31(36)27(38-16)40-23-12-19-4-5-22-21(29(19,15-32)13-24(23)41-31)6-8-28(3)20(7-9-30(22,28)35)18-11-26(34)37-14-18/h11,15-16,19-25,27,35-36H,4-10,12-14H2,1-3H3/t16-,19+,20-,21+,22-,23-,24-,25+,27+,28-,29-,30+,31+/m1/s1 OXKMZIABKYHLAR-SVDYBJNLSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@H]4OC(=O)C)C NPC187770 Ascorbate (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one CHEMBL196 54670067 ZINC000100006770 NPC187770 C6H8O6 176.03 -1.7593 1.46 -0.178 6 4 107.22 6 1 12 0 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 CIWBSHSKHKDKBQ-JLAZNSOCSA-N OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O NPC263548 Asiatic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL404313 119034 ZINC000008221271 39127 NPC263548 C30H48O5 488.35 0.1704 4.21 7.439 5 4 97.99 12 5 35 1 InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 JXSVIVRDWWRQRT-UYDOISQJSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C NPC170814 Asiaticoside A CHEMBL501327 16091661 UNPD49621 32740 NPC170814 C37H56O9 644.39 -0.1686 4.54 6.395 9 3 131.75 17 7 46 1 InChI=1S/C37H56O9/c1-18(2)29(40)22-13-19(3)28-23(45-22)14-34(7)25-10-9-24-33(5,6)26(46-32-31(42)30(41)21(39)16-43-32)11-12-36(24)17-37(25,36)15-27(35(28,34)8)44-20(4)38/h13,18-19,21,23-28,30-32,39,41-42H,9-12,14-17H2,1-8H3/t19-,21-,23+,24+,25+,26+,27-,28+,30+,31-,32+,34+,35-,36-,37+/m1/s1 QCYLIQBVLZBPNK-WRRJDLEGSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC[C@H]2[C@]2([C@@]1(C)[C@H]1[C@H](C)C=C(O[C@H]1C2)C(=O)C(C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC133506 Asiaticoside B CHEMBL449193 16091660 UNPD115041 1855 NPC133506 C37H54O9 642.38 -0.2143 4.54 4.932 9 3 131.75 17 7 46 0 InChI=1S/C37H54O9/c1-18(2)29(40)22-13-19(3)28-23(45-22)14-34(7)25-10-9-24-33(5,6)26(46-32-31(42)30(41)21(39)16-43-32)11-12-36(24)17-37(25,36)15-27(35(28,34)8)44-20(4)38/h10,13,18-19,21,23-24,26-28,30-32,39,41-42H,9,11-12,14-17H2,1-8H3/t19-,21-,23+,24+,26+,27-,28+,30+,31-,32+,34+,35-,36-,37+/m1/s1 OICQARGRQPYOBP-CTECLONPSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@H]1[C@H](C)C=C(O[C@H]1C2)C(=O)C(C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC73318 Asiaticoside G [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-2,9-bis(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate CHEMBL1684589 53320941 UNPD200102 NPC73318 C48H78O20 974.51 -5.616 4.54 1.357 20 13 335.44 30 8 68 3 InChI=1S/C48H78O20/c1-20-22(16-49)9-12-48(14-13-46(5)23(29(20)48)7-8-28-44(3)15-24(52)39(61)45(4,19-51)27(44)10-11-47(28,46)6)43(62)68-42-36(59)33(56)31(54)26(66-42)18-63-40-37(60)34(57)38(25(17-50)65-40)67-41-35(58)32(55)30(53)21(2)64-41/h7,20-22,24-42,49-61H,8-19H2,1-6H3/t20-,21-,22-,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39-,40+,41-,42-,44-,45-,46+,47+,48-/m0/s1 QPPUJKJQHUOTFU-FERJIXHESA-N OC[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H]([C@@]1(C)CO)O)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC171135 Asimicin (2R)-4-[(2S)-2,11-dihydroxy-11-[5-[5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one CHEMBL606053 46931063 1856 NPC171135 C35H62O7 594.45 -7.7942 4.54 8.65 7 3 105.45 28 3 42 2 InChI=1S/C35H62O7/c1-3-4-5-6-7-8-12-15-18-29(37)31-20-22-33(41-31)34-23-21-32(42-34)30(38)19-16-13-10-9-11-14-17-28(36)25-27-24-26(2)40-35(27)39/h24,26,28-34,36-38H,3-23,25H2,1-2H3/t26-,28+,29?,30?,31?,32?,33?,34?/m1/s1 YVZIPERWMPDEIZ-PZHNDOPMSA-N CCCCCCCCCCC(C1CCC(O1)C1CCC(O1)C(CCCCCCCC[C@@H](CC1=C[C@H](OC1=O)C)O)O)O NPC81247 Asimilobine (6aS)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol CHEMBL389271 25774982 UNPD152503 1857 NPC81247 C17H17NO2 267.13 -0.6533 3 3.211 1 2 41.49 3 4 20 0 InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m0/s1 NBDNEUOVIJYCGZ-ZDUSSCGKSA-N COc1c(O)cc2c3c1c1ccccc1C[C@@H]3NCC2 NPC128572 Asparacoside CHEMBL509187 21575006 UNPD11158 1863 NPC128572 C49H80O21 1004.52 -5.6254 4.54 2.073 21 11 314.83 25 10 70 2 InChI=1S/C49H80O21/c1-20-7-12-49(64-16-20)21(2)32-29(70-49)14-26-24-6-5-22-13-23(8-10-47(22,3)25(24)9-11-48(26,32)4)65-46-42(69-45-39(59)36(56)35(55)30(15-50)66-45)40(60)41(68-44-38(58)34(54)28(52)18-62-44)31(67-46)19-63-43-37(57)33(53)27(51)17-61-43/h20-46,50-60H,5-19H2,1-4H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,39+,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+/m0/s1 GLLQBFOUGGRCKY-YDJQLIBBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4[C@H](C)[C@]4(O3)CC[C@@H](CO4)C)C)C)O[C@@H]([C@H]([C@@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC178981 Asparacosin A CHEMBL469492 11385250 ZINC000044405954 1864 NPC178981 C27H40O5 444.29 -0.3507 3.88 3.25 5 2 75.99 6 6 32 0 InChI=1S/C27H40O5/c1-15-7-10-26(31-14-15)16(2)27(30)23(32-26)13-21-19-6-5-17-11-18(28)8-9-24(17,3)20(19)12-22(29)25(21,27)4/h11,15-16,19-23,29-30H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1 YWWQQPDLTAKFSH-ANLDUCOMSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@@]([C@@H]2C)(O)[C@@]2([C@@H](C1)[C@@H]1CCC3=CC(=O)CC[C@@]3([C@H]1C[C@H]2O)C)C NPC266932 Asparenydiol 4-[(E)-5-(4-hydroxyphenoxy)pent-3-en-1-ynyl]phenol CHEMBL452743 10084256 ZINC000034189284 1885 NPC266932 C17H14O3 266.09 -0.0049 3 4.008 0 2 49.69 5 2 20 0 InChI=1S/C17H14O3/c18-15-7-5-14(6-8-15)4-2-1-3-13-20-17-11-9-16(19)10-12-17/h1,3,5-12,18-19H,13H2/b3-1+ GXRXAVMCQJHRCM-HNQUOIGGSA-N Oc1ccc(cc1)OC/C=C/C#Cc1ccc(cc1)O NPC208793 Aspartic Acid (2S)-2-aminobutanedioic acid CHEMBL274323 5960;44367445 UNPD110883 NPC208793 C4H7NO4 133.04 -1.3518 1.35 -3.707 5 3 100.62 6 0 9 0 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 CKLJMWTZIZZHCS-REOHCLBHSA-N OC(=O)C[C@@H](C(=O)O)N NPC261117 Asperuloside CHEMBL461910 84298 ZINC000004098332 NPC261117 C18H22O11 414.12 -2.7572 2.23 -1.59 11 4 161.21 11 4 29 1 InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 IBIPGYWNOBGEMH-DILZHRMZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC239136 Asphodeline 1-(1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)-4,5-dihydroxy-2-methylanthracene-9,10-dione CHEMBL3104734 182665 UNPD41114 NPC239136 C30H18O8 506.1 -1.6124 3.88 2.422 4 4 149.2 7 6 38 0 InChI=1S/C30H18O8/c1-11-8-16-22(18(32)9-11)29(37)23-15(26(16)34)7-6-14(27(23)35)20-12(2)10-19(33)24-25(20)28(36)13-4-3-5-17(31)21(13)30(24)38/h3-10,31-33,35H,1-2H3 BXWGUDGILDGCGB-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O NPC84772 Aspidinol-B 1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)butan-1-one CHEMBL214690 122841 ZINC000000900173 30206 NPC84772 C12H16O4 224.1 -0.7961 2.34 1.72 1 2 66.76 9 1 16 0 InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3 GJRJTYFSORWKBE-UHFFFAOYSA-N CCCC(=O)c1c(O)cc(c(c1O)C)OC NPC311219 Aspirin 2-acetyloxybenzoic acid CHEMBL25 2244 ZINC000000000053 NPC311219 C9H8O4 180.04 -0.321 2.01 2.575 3 1 63.6 5 1 13 0 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) BSYNRYMUTXBXSQ-UHFFFAOYSA-N CC(=O)Oc1ccccc1C(=O)O NPC307903 Aspochalasin C CHEMBL519431 20839478 UNPD153798 NPC307903 C24H35NO4 401.26 0.8615 3.55 3.944 5 3 90.12 10 3 29 0 InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19+,20+,22+,24-/m1/s1 GCIKKGSNXSCKCP-PJWJRCBPSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CC[C@@H]([C@H](/C=C/C2=O)O)O)C)O)C NPC140251 Aspochalasin D CHEMBL479328 44575564 ZINC000013373827 NPC140251 C24H35NO4 401.26 0.8615 3.55 3.944 5 3 90.12 10 3 29 0 InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19+,20-,22+,24-/m1/s1 GCIKKGSNXSCKCP-QYNSZGEFSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CC[C@@H]([C@@H](/C=C/C2=O)O)O)C)O)C NPC475800 Aspochalasin E CHEMBL516341 44575566 NPC475800 C24H37NO5 419.27 0.0245 3.44 3.191 6 4 110.35 11 3 30 0 InChI=1S/C24H37NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)22(29)19(27)11-20(28)24(16,21)23(30)25-17/h9-10,12,15-19,21-22,26-27,29H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,18+,19+,21+,22+,24-/m1/s1 PLGNVFSTPJUFKJ-UFWVMRQESA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CC[C@@H]([C@@H]([C@H](CC2=O)O)O)O)C)O)C NPC113012 Aspochalasin I CHEMBL478599 21576438 ZINC000013373825 NPC113012 C24H35NO5 417.25 0.9439 3.44 3.474 6 3 99.35 10 3 30 0 InChI=1S/C24H35NO5/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)30-24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+/t16-,17+,18+,19+,20-,22+,24-/m1/s1 TYOGSRFPSVCJQL-QYNSZGEFSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CC[C@@H]([C@@H](/C=C/C(=O)O2)O)O)C)O)C NPC122926 Aspochalasin J CHEMBL480287 21576439 ZINC000013373826 NPC122926 C24H35NO4 401.26 1.1666 3.55 4.286 5 2 79.12 9 3 29 0 InChI=1S/C24H35NO4/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)29-24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)/b10-9+,15-12+/t17-,18+,19+,20+,22+,24-/m1/s1 HXVGXVHKKDWYHZ-CEEOZWHRSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CCC[C@@H](/C=C/C(=O)O2)O)C)O)C NPC474725 Aspochalasin K CHEMBL480485 44575563 NPC474725 C25H39NO5 433.28 0.433 3.55 2.852 6 3 99.35 12 3 31 0 InChI=1S/C25H39NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-8-19(27)23(31-6)20(28)12-21(29)25(17,22)24(30)26-18/h10-11,13,16-20,22-23,27-28H,7-9,12H2,1-6H3,(H,26,30)/b14-10+/t16-,17+,18+,19+,20+,22+,23+,25-/m1/s1 VDFBOYQHOXIVOC-LJICDNDHSA-N CO[C@H]1[C@@H](O)CC/C(=C/[C@@H]2[C@]3(C(=O)C[C@@H]1O)C(=N[C@H]([C@@H]3[C@@H](C(=C2)C)C)CC(C)C)O)/C NPC79908 Asterbatanoside A 1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone CHEMBL3402767 127686 ZINC000031415451 2749 NPC79908 C19H26O11 430.15 -3.6973 2.34 -1.067 10 6 175.37 13 3 30 1 InChI=1S/C19H26O11/c1-8(20)9-2-4-10(5-3-9)29-19-17(26)15(24)14(23)12(30-19)7-28-18-16(25)13(22)11(21)6-27-18/h2-5,11-19,21-26H,6-7H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 YQOKGDRMWQLQNR-BMVMOQKNSA-N O[C@@H]1[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)Oc1ccc(cc1)C(=O)C NPC133671 Astragalin 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL233930 5282102 ZINC000004102435 40234 NPC133671 C21H20O11 448.1 -4.4318 2.56 0.18 7 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1 JPUKWEQWGBDDQB-QSOFNFLRSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC297503 Astragalin 2'',3''-O-Digallate [(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate CHEMBL3236510 90654760 UNPD226173 NPC297503 C35H28O19 752.12 -6.4552 3.22 0.966 9 11 319.89 21 6 54 1 InChI=1S/C35H28O19/c36-11-23-27(46)30(52-33(48)13-5-18(40)25(44)19(41)6-13)32(53-34(49)14-7-20(42)26(45)21(43)8-14)35(51-23)54-31-28(47)24-17(39)9-16(38)10-22(24)50-29(31)12-1-3-15(37)4-2-12/h1-10,23,27,30,32,35-46H,11H2/t23-,27-,30+,32-,35+/m1/s1 XIJNRDKMQMEBGV-FGQFUJKUSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC61904 Astragalin 2''-O-Gallate [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate CHEMBL444191 5488619 ZINC000044281851 NPC61904 C28H24O15 600.11 -5.4435 2.89 0.573 8 9 253.13 16 5 43 1 InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2/t18-,21-,23+,26-,28+/m1/s1 UWIQWJHBYRTKAL-KQOASZHBSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC117478 Astragalin Heptaacetate [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate CHEMBL1774168 12900986 UNPD208347 NPC117478 C35H34O18 742.17 -1.7781 3.33 4.073 14 0 228.86 25 4 53 2 InChI=1S/C35H34O18/c1-15(36)44-14-27-31(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(52-27)53-32-29(43)28-25(47-18(4)39)12-24(46-17(3)38)13-26(28)51-30(32)22-8-10-23(11-9-22)45-16(2)37/h8-13,27,31,33-35H,14H2,1-7H3/t27-,31-,33+,34-,35+/m1/s1 XNIDEUYQVRRKJJ-FZPNTLRJSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(OC(=O)C)cc(c3)OC(=O)C)c2ccc(cc2)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C NPC293852 Atalantoflavone 5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one CHEMBL465808 14162621 UNPD160912 1956 NPC293852 C20H16O5 336.1 -0.5164 3.11 2.967 1 2 75.99 5 4 25 0 InChI=1S/C20H16O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3 YEUHAZULDUVZLA-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c1C=CC(Oc1cc2O)(C)C NPC176113 Atalaphyllinine 6,11-dihydroxy-3,3-dimethyl-5-(3-methylbut-2-enyl)-12H-pyrano[2,3-c]acridin-7-one CHEMBL508187 122681 ZINC000005114123 1959 NPC176113 C23H23NO4 377.16 1.1804 3.44 3.717 2 3 78.79 8 4 28 0 InChI=1S/C23H23NO4/c1-12(2)8-9-15-21(27)17-19(14-10-11-23(3,4)28-22(14)15)24-18-13(20(17)26)6-5-7-16(18)25/h5-8,10-11,25,27H,9H2,1-4H3,(H,24,26) QJMYUQUOPGKBEZ-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c1c([nH]2)c(O)ccc1)C NPC307123 Atenolol 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide CHEMBL24 2249 NPC307123 C14H22N2O3 266.16 -1.0566 2.45 1.812 4 4 85.57 12 1 19 0 InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) METKIMKYRPQLGS-UHFFFAOYSA-N OC(COc1ccc(cc1)CC(=N)O)CNC(C)C NPC22481 Atherospermidine CHEMBL389400 97622 ZINC000001723143 12492 NPC22481 C18H11NO4 305.07 -0.6183 2.89 2.198 2 0 57.65 2 5 23 0 InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)17(20)16-14-9(4-5-19-16)6-13-18(15(11)14)23-8-22-13/h2-7H,8H2,1H3 WLXLLQQGGGHOMA-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c3c2c2OCOc2cc3ccn1 NPC294226 Athraquinones A 1,2-dihydroxyanthracene-9,10-dione CHEMBL55814 6293 ZINC000003860973 NPC294226 C14H8O4 240.04 -1.4482 2.56 2.155 2 2 74.6 2 3 18 0 InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H RGCKGOZRHPZPFP-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1ccc(c2O)O NPC218303 Atolaphyllidine 6,11-dihydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one CHEMBL452220 5479542 ZINC000005963545 1958 NPC218303 C18H15NO4 309.1 -0.697 2.89 2.247 2 3 78.79 4 4 23 0 InChI=1S/C18H15NO4/c1-18(2)7-6-9-13(23-18)8-12(21)14-16(9)19-15-10(17(14)22)4-3-5-11(15)20/h3-8,20-21H,1-2H3,(H,19,22) QMIBOFBCPAGGAC-UHFFFAOYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c([nH]2)c(O)ccc1 NPC473718 Atractylochromene 2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-ol CHEMBL450070 10244247 NPC473718 C17H22O2 258.16 2.7174 3.11 4.098 0 1 29.46 8 2 19 0 InChI=1S/C17H22O2/c1-12(2)6-5-8-17(4)9-7-14-11-15(18)10-13(3)16(14)19-17/h6-7,9-11,18H,5,8H2,1-4H3 OBBCGWKGCBJQIW-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)c(C)cc(c2)O)C NPC178382 Atractylon (4aS,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran CHEMBL486189 3080635 ZINC000033833583 32964 NPC178382 C15H20O 216.15 1.6203 3 4.333 0 0 13.14 2 3 16 0 InChI=1S/C15H20O/c1-10-5-4-6-15(3)8-14-12(7-13(10)15)11(2)9-16-14/h9,13H,1,4-8H2,2-3H3/t13-,15+/m0/s1 TYPSVDGIQAOBAD-DZGCQCFKSA-N C=C1CCC[C@]2([C@H]1Cc1c(C2)occ1C)C NPC149618 Atranorin (3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate CHEMBL173395 68066 ZINC000000608186 NPC149618 C19H18O8 374.1 0.2728 2.67 4.034 4 3 130.36 13 2 27 0 InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3 YLOYKYXNDHOHHT-UHFFFAOYSA-N COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C=O)O NPC233570 Atrazine 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CHEMBL15063 2256 ZINC000003078958 26506 NPC233570 C8H14ClN5 215.09 0.5447 1.68 2.128 5 2 61.14 6 1 14 0 InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) MXWJVTOOROXGIU-UHFFFAOYSA-N CCN=c1nc(Cl)[nH]c(=NC(C)C)[nH]1 NPC317474 Atropine CHEMBL517712 NA NPC317474 C17H23NO3 289.17 -1.8722 2.89 3.538 4 1 49.77 7 3 21 0 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? RKUNBYITZUJHSG-SPUOUPEWSA-N OCC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C NPC136699 Aucubin (2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL514882 91458 ZINC000004098334 NPC136699 C15H22O9 346.13 -3.5817 2.12 -2.39 9 6 149.07 10 3 24 1 InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1 RJWJHRPNHPHBRN-FKVJWERZSA-N OCC1=C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O NPC306541 Augustic Acid (4aS,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL482673 15560128 ZINC000014980269 31243 NPC306541 C30H48O4 472.36 1.9071 4.32 8.24 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 MDZKJHQSJHYOHJ-KRGADYIYSA-N O[C@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C NPC180006 Auraptene 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one CHEMBL307341 1550607 ZINC000001658901 2010 NPC180006 C19H22O3 298.16 2.9159 3.22 5.074 1 0 35.53 9 2 22 1 InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+ RSDDHGSKLOSQFK-RVDMUPIBSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CCC=C(C)C NPC19545 Aureusidin (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one CHEMBL593229 5281220 ZINC000000897612 NPC19545 C15H10O6 286.05 -2.2381 2.45 1.366 1 4 107.22 5 3 21 0 InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4- WBEFUVAYFSOUEA-PQMHYQBVSA-N Oc1cc2O/C(=C\c3ccc(c(c3)O)O)/C(=O)c2c(c1)O NPC149244 Aureusidin-6-O-Beta-D-Glucopyranoside (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one CHEMBL2417912 5321164 ZINC000030730742 39072 NPC149244 C21H20O11 448.1 -3.985 2.56 0.258 6 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1 AMJCTDBATIKENQ-YRDFTBLNSA-N OC[C@H]1O[C@@H](Oc2cc3O/C(=C\c4ccc(c(c4)O)O)/C(=O)c3c(c2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC170026 Auriculasin 7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one CHEMBL459129 5358846 ZINC000005601526 NPC170026 C25H24O6 420.16 0.7376 3.55 3.848 1 3 96.22 10 4 31 0 InChI=1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3 PSEBCAMYGWGJMH-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(c(c1)O)O)O)C NPC135784 Aurin 4-[bis(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one CHEMBL210868 5100 MOL006340 NPC135784 C19H14O3 290.09 -0.3856 3.22 3.899 1 2 57.53 4 3 22 0 InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H FYEHYMARPSSOBO-UHFFFAOYSA-N O=C1C=CC(=C(c2ccc(cc2)O)c2ccc(cc2)O)C=C1 NPC274356 Austrobailignan 6 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL254071 10404245 ZINC000013108863 27177 NPC274356 C20H24O4 328.17 0.0944 3.22 5.684 0 1 47.92 10 3 24 1 InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14+/m0/s1 QDDILOVMGWUNGD-UONOGXRCSA-N COc1cc(ccc1O)C[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C NPC135777 Austrobailignan-7 5-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol CHEMBL558516 45273558 UNPD39937 NPC135777 C20H22O5 342.15 -0.8029 3.11 3.376 1 1 57.15 7 4 25 0 InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-17-18(9-14)24-10-23-17)25-19(11)13-4-6-16(22-3)15(21)8-13/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12-,19+,20-/m0/s1 NCDUCYPQLGABJF-UAFHBQARSA-N COc1ccc(cc1O)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc2c(c1)OCO2 NPC232692 Avicennol 6-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one CHEMBL258230 15118768 UNPD49047 NPC232692 C20H22O5 342.15 1.7276 3.11 2.87 2 1 64.99 9 3 25 0 InChI=1S/C20H22O5/c1-19(2,22)10-8-13-16(23-5)14-9-11-20(3,4)25-18(14)12-6-7-15(21)24-17(12)13/h6-11,22H,1-5H3/b10-8+ AXYRILDCSATJFU-CSKARUKUSA-N COc1c2C=CC(Oc2c2c(c1/C=C/C(O)(C)C)oc(=O)cc2)(C)C NPC150214 Avicennol Methyl Ether 5-methoxy-6-[(E)-3-methoxy-3-methylbut-1-enyl]-2,2-dimethylpyrano[2,3-h]chromen-8-one CHEMBL256113 15118771 UNPD94546 NPC150214 C21H24O5 356.16 2.1361 3.22 3.389 2 0 53.99 10 3 26 0 InChI=1S/C21H24O5/c1-20(2,24-6)11-9-14-17(23-5)15-10-12-21(3,4)26-19(15)13-7-8-16(22)25-18(13)14/h7-12H,1-6H3/b11-9+ DOXLEULKLKKQAR-PKNBQFBNSA-N COC(/C=C/c1c(OC)c2C=CC(Oc2c2c1oc(=O)cc2)(C)C)(C)C NPC67037 Avicularin 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL471282 5490064 ZINC000028540146 23646 NPC67037 C20H18O11 434.08 -4.3814 2.45 -0.111 6 7 186.37 11 4 31 1 InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20-/m0/s1 BDCDNTVZSILEOY-UXYNSRGZSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O NPC286245 Aviculin (2R,3R,4R,5R,6S)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-methyloxane-3,4,5-triol CHEMBL2332673 10391477 ZINC000095586842 2040 NPC286245 C26H34O10 506.22 -3.461 3.22 0.656 6 6 158.3 16 4 36 1 InChI=1S/C26H34O10/c1-12-23(30)24(31)25(32)26(36-12)35-11-17-15(10-27)6-14-8-21(34-3)19(29)9-16(14)22(17)13-4-5-18(28)20(7-13)33-2/h4-5,7-9,12,15,17,22-32H,6,10-11H2,1-3H3/t12-,15-,17-,22-,23-,24+,25+,26+/m0/s1 FPJFPMQEUVMUKU-CDDCGRQRSA-N OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O NPC300678 Avrainvilleol 6-bromo-3-[(3-bromo-4-hydroxyphenyl)methyl]-4-(hydroxymethyl)benzene-1,2-diol CHEMBL460434 159086 UNPD97063 NPC300678 C14H12Br2O4 401.91 0.4042 2.34 2.506 1 4 80.92 9 2 20 0 InChI=1S/C14H12Br2O4/c15-10-4-7(1-2-12(10)18)3-9-8(6-17)5-11(16)14(20)13(9)19/h1-2,4-5,17-20H,3,6H2 JAJYCHVUMIGCEE-UHFFFAOYSA-N OCc1cc(Br)c(c(c1Cc1ccc(c(c1)Br)O)O)O NPC163524 Axillarin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one CHEMBL487810 5281603 ZINC000006483405 2044 NPC163524 C17H14O8 346.07 -2.7885 2.45 0.829 2 4 125.68 9 3 25 0 InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 KIGVXRGRNLQNNI-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)OC NPC270620 Ayanin 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one CHEMBL74898 5280682 ZINC000006484603 2047 NPC270620 C18H16O7 344.09 -1.9197 2.67 1.882 2 2 94.45 9 3 25 0 InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3 KPCRYSMUMBNTCK-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)OC NPC199044 Azadiradione [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate CHEMBL1215754 12308714 UNPD144259 NPC199044 C28H34O5 450.24 1.6112 3.99 3.26 4 0 73.58 9 5 33 0 InChI=1S/C28H34O5/c1-16(29)33-23-14-20-25(2,3)22(31)8-11-26(20,4)19-7-10-27(5)21(28(19,23)6)13-18(30)24(27)17-9-12-32-15-17/h8-9,11-13,15,19-20,23-24H,7,10,14H2,1-6H3/t19-,20+,23-,24-,26-,27-,28-/m1/s1 KWAMDQVQFVBEAU-HMWIRDDCSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C NPC189616 Azadiradionolide [(5R,7R,8R,9R,10R,13S,17R)-4,4,8,10,13-pentamethyl-3,16-dioxo-17-(5-oxo-2H-furan-4-yl)-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate CHEMBL1774394 11798426 UNPD158738 NPC189616 C28H34O6 466.24 1.958 3.88 2.624 6 0 86.74 9 5 34 0 InChI=1S/C28H34O6/c1-15(29)34-22-14-19-25(2,3)21(31)8-11-26(19,4)18-7-10-27(5)20(28(18,22)6)13-17(30)23(27)16-9-12-33-24(16)32/h8-9,11,13,18-19,22-23H,7,10,12,14H2,1-6H3/t18-,19+,22-,23-,26-,27-,28-/m1/s1 ANQXYDNAHFDKKH-ZWERPURDSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@H]([C@]1(C)CC3)C1=CCOC1=O)(C)C=CC(=O)C2(C)C NPC56197 Azadirone [(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate CHEMBL1215753 10906239 UNPD73833 NPC56197 C28H36O4 436.26 2.0579 4.1 4.934 3 0 56.51 9 5 32 0 InChI=1S/C28H36O4/c1-17(29)32-24-15-22-25(2,3)23(30)10-13-27(22,5)21-9-12-26(4)19(18-11-14-31-16-18)7-8-20(26)28(21,24)6/h8,10-11,13-14,16,19,21-22,24H,7,9,12,15H2,1-6H3/t19-,21+,22-,24+,26-,27+,28-/m0/s1 XXIKKMLIDXLAIK-RFKFVWFBSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)c1ccoc1)(C)C=CC(=O)C2(C)C NPC214610 Azelaic Acid hydron;nonanedioate CHEMBL1238 19347555;2266 UNPD104030 NPC214610 C9H16O4 188.1 -1.85 2.01 1.713 4 2 74.6 10 0 13 0 InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) BDJRBEYXGGNYIS-UHFFFAOYSA-N OC(=O)CCCCCCCC(=O)O NPC114357 Baccatin Iii CHEMBL288043 65366 ZINC000004102268 NPC114357 C31H38O11 586.24 -1.1309 3.66 1.155 11 3 165.89 16 5 42 1 InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 OVMSOCFBDVBLFW-VHLOTGQHSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C NPC89630 Baccharin (E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid CHEMBL511708 9947201 UNPD80434 NPC89630 C23H24O4 364.17 2.0048 3.55 7.825 3 1 63.6 12 2 27 1 InChI=1S/C23H24O4/c1-17(2)8-12-20-16-19(10-14-22(24)25)9-13-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+ BJIVLGIZOMJQRT-GXDHUFHOSA-N O=C(Oc1ccc(cc1CC=C(C)C)/C=C/C(=O)O)CCc1ccccc1 NPC239312 Baicalein 5,6,7-trihydroxy-2-phenylchromen-4-one CHEMBL8260 5281605 ZINC000003871633 43357 NPC239312 C15H10O5 270.05 -1.8845 2.56 3.058 1 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H FXNFHKRTJBSTCS-UHFFFAOYSA-N Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1 NPC106461 Baicalein Trimethyl Ether 5,6,7-trimethoxy-2-phenylchromen-4-one CHEMBL182992 442583 ZINC000000058118 NPC106461 C18H16O5 312.1 -0.659 2.89 3.757 1 0 53.99 7 3 23 0 InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3 HJNJAUYFFFOFBW-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)OC)c1ccccc1 NPC237435 Baicalin (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL485818 64982 ZINC000003943903 NPC237435 C21H18O11 446.08 -3.5292 2.56 1.678 7 6 183.21 10 4 32 1 InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 IKIIZLYTISPENI-ZFORQUDYSA-N OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O NPC98772 Bakuchiol 4-[(1E,3S)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol CHEMBL262344 5468522 ZINC000001644304 2081 NPC98772 C18H24O 256.18 2.8614 3.33 7.589 0 1 20.23 10 1 19 1 InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1 LFYJSSARVMHQJB-QIXNEVBVSA-N C=C[C@@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C NPC284881 Balanophonin (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal CHEMBL1956166 21582569 UNPD129173 NPC284881 C20H20O6 356.13 -1.3545 3 1.738 2 2 85.22 10 3 26 0 InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 GWCSSLSMGCFIFR-GWKPYITFSA-N O=C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O NPC171706 Balanophotannin D [(2R,3S,4S,5R,6S)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate CHEMBL506571 24862008 UNPD199064 NPC171706 C28H24O16 616.11 -4.3548 2.78 -1.015 11 8 267.04 16 5 44 2 InChI=1S/C28H24O16/c29-12-3-1-9(5-13(12)30)2-4-17(33)43-28-24(38)23(37)21(35)16(42-28)8-41-26(39)11-7-15(32)25-19(11)18-10(27(40)44-25)6-14(31)20(34)22(18)36/h1-6,11,16,21,23-24,28-31,34-38H,7-8H2/b4-2+/t11-,16+,21+,23-,24+,28-/m0/s1 URJGURKNABRVCH-ATYMIDRYSA-N O=C(O[C@@H]1O[C@H](COC(=O)[C@H]2CC(=O)c3c2c2c(O)c(O)c(cc2c(=O)o3)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccc(c(c1)O)O NPC198902 Balanophotannin E [(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl (1S)-7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate CHEMBL502747 24850144 UNPD196985 2129 NPC198902 C33H26O21 758.1 -6.1879 2.78 -2.19 12 11 354.03 21 6 54 2 InChI=1S/C33H26O21/c34-12-1-8(2-13(35)21(12)40)29(46)53-28-24(43)18(51-33(26(28)45)54-30(47)9-3-14(36)22(41)15(37)4-9)7-50-31(48)11-6-17(39)27-20(11)19-10(32(49)52-27)5-16(38)23(42)25(19)44/h1-5,11,18,24,26,28,33-38,40-45H,6-7H2/t11-,18+,24+,26+,28-,33-/m0/s1 GRJMTVYIYMQLED-WVEVCWRSSA-N O[C@@H]1[C@@H](COC(=O)[C@H]2CC(=O)c3c2c2c(O)c(O)c(cc2c(=O)o3)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC473713 Balanophotannin F CHEMBL449893 24862009 NPC473713 C28H24O17 632.1 -3.4714 2.67 -0.941 12 7 273.11 13 5 45 2 InChI=1S/C28H24O17/c29-12-3-1-9(5-13(12)30)2-4-17(34)43-28-22(37)21(36)23-15(42-28)8-41-25(38)10-6-14(31)20(35)24-18(10)19(27(40)45-24)11(7-16(32)33)26(39)44-23/h1-6,11,15,19,21-23,28-31,35-37H,7-8H2,(H,32,33)/b4-2+/t11-,15+,19-,21+,22+,23+,28-/m0/s1 ZOLLYZCOBHDSOG-QUKFQQCQSA-N O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c4c3[C@H]([C@@H](C(=O)O[C@H]2[C@@H]([C@H]1O)O)CC(=O)O)C(=O)O4)O)/C=C/c1ccc(c(c1)O)O NPC475360 Balanophotannin G dipotassium;(1R,3aR,8bR)-3a-(carboxylatomethyl)-8-[[(2R,3S,4S,5R,6S)-6-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxycarbonyl]-5,6-dihydroxy-3-oxo-1,8b-dihydrofuro[3,4-b][1]benzofuran-1-carboxylate CHEMBL504285 24862053 NPC475360 C29H26O19.2K 676.09 -5.089 2.56 -1.663 14 7 319.23 20 5 48 3 InChI=1S/C29H26O19.2K/c30-11-3-1-9(5-12(11)31)2-4-16(35)46-27-22(39)21(38)20(37)14(45-27)8-44-26(42)10-6-13(32)19(36)23-17(10)18-24(25(40)41)47-28(43)29(18,48-23)7-15(33)34;;/h1-6,14,18,20-22,24,27,30-32,36-39H,7-8H2,(H,33,34)(H,40,41);;/q;2*+1/p-2/b4-2+;;/t14-,18-,20-,21+,22-,24-,27+,29-;;/m1../s1 POJLFNLRUDCDSB-DOJHFFIFSA-L O=C(O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c3c2[C@@H]2[C@@H](OC(=O)[C@@]2(O3)CC(=O)O)C(=O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/c1ccc(c(c1)[O-])[O-].[K+].[K+] NPC62367 Barbatellarines B [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate CHEMBL595527 46225292 UNPD126533 NPC62367 C35H39NO9 617.26 1.267 4.21 5.88 10 1 138.32 17 5 45 2 InChI=1S/C35H39NO9/c1-21-11-9-15-26-33(21,3)29(44-32(40)25-14-10-16-36-19-25)30(45-31(39)24-12-7-6-8-13-24)35(5,41)34(26,4)27(43-22(2)37)17-23-18-28(38)42-20-23/h6-8,10-14,16,18-19,26-27,29-30,41H,9,15,17,20H2,1-5H3/t26-,27-,29-,30-,33-,34-,35-/m0/s1 MCLQCMZKRLWBGH-MJBSQTHJSA-N CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1ccccc1)OC(=O)c1cccnc1)C)CC1=CC(=O)OC1 NPC235364 Barbatine D [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5-acetyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate CHEMBL3577083 44604898 UNPD97281 NPC235364 C34H38N2O9 618.26 1.1576 3.99 3.788 11 0 140.21 13 6 45 1 InChI=1S/C34H38N2O9/c1-20-10-11-24(43-29(39)22-8-6-14-35-17-22)26-31(3)12-13-34(16-25(38)41-19-34)45-33(31,5)28(42-21(2)37)27(32(20,26)4)44-30(40)23-9-7-15-36-18-23/h6-10,14-15,17-18,24,26-28H,11-13,16,19H2,1-5H3/t24-,26-,27+,28+,31-,32+,33+,34+/m1/s1 HYHZABLEZGMFII-CCZGNDFLSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(=CC[C@H]([C@@H]2[C@@]2([C@@]1(C)O[C@@]1(COC(=O)C1)CC2)C)OC(=O)c1cccnc1)C NPC207819 Bastadin 13 CHEMBL445712 23426999 UNPD162325 NPC207819 C34H28Br4N4O8 935.86 1.875 3.44 8.378 4 6 189.28 10 4 50 2 InChI=1S/C34H28Br4N4O8/c35-21-9-17-2-4-28(21)49-29-15-18(1-3-27(29)43)6-8-40-34(46)26(42-48)14-20-10-22(36)31(44)30(16-20)50-32-23(37)11-19(12-24(32)38)13-25(41-47)33(45)39-7-5-17/h1-4,9-12,15-16,43-44,47-48H,5-8,13-14H2,(H,39,45)(H,40,46)/b41-25+,42-26+ XNGIESBQQZJDTL-RIVOPQIESA-N O/N=C/1\Cc2cc(Br)c(c(c2)Oc2c(Br)cc(cc2Br)C/C(=N\O)/C(=NCCc2ccc(Oc3cc(CCN=C1O)ccc3O)c(Br)c2)O)O NPC22610 Batatasin Iii 3-[2-(3-hydroxyphenyl)ethyl]-5-methoxyphenol CHEMBL450788 10466989 UNPD114580 2165 NPC22610 C15H16O3 244.11 -0.8476 2.78 3.739 0 2 49.69 7 2 18 0 InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3 VYQXIUVIYICVCM-UHFFFAOYSA-N COc1cc(CCc2cccc(c2)O)cc(c1)O NPC255147 Bauhinoxepin C 3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,7-diol CHEMBL226611 16679963 UNPD108095 NPC255147 C16H16O4 272.1 -0.3597 2.78 2.31 0 2 58.92 5 3 20 0 InChI=1S/C16H16O4/c1-9-14(19-2)8-10-6-7-11-12(17)4-3-5-13(11)20-16(10)15(9)18/h3-5,8,17-18H,6-7H2,1-2H3 ZUEQCKLQPIWVQY-UHFFFAOYSA-N COc1cc2CCc3c(Oc2c(c1C)O)cccc3O NPC269528 Bauhinoxepin D 1-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-3,7-diol CHEMBL227813 16680044 UNPD34588 NPC269528 C16H16O4 272.1 -0.3597 2.78 2.31 0 2 58.92 5 3 20 0 InChI=1S/C16H16O4/c1-9-13(18)8-10-6-7-11-12(17)4-3-5-14(11)20-16(10)15(9)19-2/h3-5,8,17-18H,6-7H2,1-2H3 PVXKOHCENWLCCX-UHFFFAOYSA-N COc1c2Oc3cccc(c3CCc2cc(c1C)O)O NPC281521 Bauhinoxepin F 1,4-dimethoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-3,7-diol CHEMBL388606 16680045 UNPD77070 NPC281521 C17H18O5 302.12 -0.4115 2.78 1.866 0 2 68.15 7 3 22 0 InChI=1S/C17H18O5/c1-9-14(19)16(21-3)11-8-7-10-12(18)5-4-6-13(10)22-17(11)15(9)20-2/h4-6,18-19H,7-8H2,1-3H3 XVMLDDFWHNGJME-UHFFFAOYSA-N COc1c2CCc3c(Oc2c(c(c1O)C)OC)cccc3O NPC146615 Bauhinoxepin H 7-hydroxy-3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione CHEMBL389849 16680046 UNPD113355 NPC146615 C16H14O5 286.08 -0.7762 2.67 1.65 3 1 72.83 4 3 21 0 InChI=1S/C16H14O5/c1-8-13(18)16-10(14(19)15(8)20-2)7-6-9-11(17)4-3-5-12(9)21-16/h3-5,17H,6-7H2,1-2H3 JVENVIUECZOPJL-UHFFFAOYSA-N COC1=C(C)C(=O)C2=C(C1=O)CCc1c(O2)cccc1O NPC201419 Bauhinoxepin I 8-hydroxy-3-methoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione CHEMBL389398 16679966 UNPD162876 NPC201419 C16H14O5 286.08 -0.7762 2.67 1.65 3 1 72.83 4 3 21 0 InChI=1S/C16H14O5/c1-8-13(18)16-11(14(19)15(8)20-2)5-3-9-7-10(17)4-6-12(9)21-16/h4,6-7,17H,3,5H2,1-2H3 ATBQBNKWWGOEFJ-UHFFFAOYSA-N COC1=C(C)C(=O)C2=C(C1=O)CCc1c(O2)ccc(c1)O NPC152159 Bauhinoxepin J 3-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione CHEMBL227903 16680047 UNPD63146 NPC152159 C15H12O4 256.07 -0.869 2.67 2.643 3 0 52.6 2 3 19 0 InChI=1S/C15H12O4/c1-18-13-8-11(16)15-10(14(13)17)7-6-9-4-2-3-5-12(9)19-15/h2-5,8H,6-7H2,1H3 LAAFMXBDDPXIKZ-UHFFFAOYSA-N COC1=CC(=O)C2=C(C1=O)CCc1c(O2)cccc1 NPC39329 Bavachin (2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL469444 14236566 ZINC000015115057 2172 NPC39329 C20H20O4 324.14 0.5233 3.22 3.33 1 2 66.76 7 3 24 0 InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1 OAUREGNZECGNQS-IBGZPJMESA-N CC(=CCc1cc2C(=O)C[C@H](Oc2cc1O)c1ccc(cc1)O)C NPC110969 Bavachinin 2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL458053 44584224 2173 NPC110969 C21H20O4 336.14 0.8617 3.33 4.519 1 1 55.76 8 3 25 0 InChI=1S/C21H20O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-12,22H,5H2,1-3H3 BVTZAHKRSBADDO-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2cc1CC=C(C)C)c1ccc(cc1)O NPC169591 Bavachinin A (2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL1551302 10337211 ZINC000002554900 NPC169591 C21H22O4 338.15 0.9318 3.33 3.849 1 1 55.76 8 3 25 0 InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 VOCGSQHKPZSIKB-FQEVSTJZSA-N COc1cc2O[C@@H](CC(=O)c2cc1CC=C(C)C)c1ccc(cc1)O NPC171736 Behenic Acid docosanoic acid CHEMBL1173474 8215 UNPD104468 39282 NPC171736 C22H44O2 340.33 -5.6257 3.66 10.984 2 1 37.3 22 0 24 2 InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24) UKMSUNONTOPOIO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)O NPC199100 Bellidifolin 1,5,8-trihydroxy-3-methoxyxanthen-9-one CHEMBL185776 5281623 ZINC000005732370 NPC199100 C14H10O6 274.05 -1.8506 2.34 0.17 1 3 96.22 5 3 20 0 InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3 JDIORNFCMMYMLF-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O NPC114209 Bendazol 2-benzyl-1H-benzimidazole CHEMBL355063 12132 ZINC000000113392 NPC114209 C14H12N2 208.1 -0.358 2.78 5.49 2 1 28.68 2 3 16 1 InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16) YTLQFZVCLXFFRK-UHFFFAOYSA-N c1ccc(cc1)Cc1nc2c([nH]1)cccc2 NPC78500 Benzaldehyde benzaldehyde CHEMBL15972 240 UNPD45164 32897 NPC78500 C7H6O 106.04 -0.1924 2.12 3.08 1 0 17.07 1 1 8 0 InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H HUMNYLRZRPPJDN-UHFFFAOYSA-N O=Cc1ccccc1 NPC146703 Benzamide benzamide CHEMBL267373 2331 UNPD13292 NPC146703 C7H7NO 121.05 -0.0816 2.01 3.072 2 2 44.08 2 1 9 0 InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) KXDAEFPNCMNJSK-UHFFFAOYSA-N OC(=N)c1ccccc1 NPC11150 Benzene benzene CHEMBL277500 241 UNPD191203 NPC11150 C6H6 78.05 0 2.12 4.062 0 0 0 0 1 6 0 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H UHOVQNZJYSORNB-UHFFFAOYSA-N c1ccccc1 NPC301874 Benzene-1,4-Diamine benzene-1,4-diamine CHEMBL403741 7814 ZINC000008294962 29925 NPC301874 C6H8N2 108.07 -1.4998 1.9 0.736 2 2 52.04 2 1 8 0 InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 CBCKQZAAMUWICA-UHFFFAOYSA-N Nc1ccc(cc1)N NPC45255 Benzenemethanethiol phenylmethanethiol CHEMBL1224557 7509 UNPD164135 NPC45255 C7H8S 124.03 0.5226 2.12 3.79 0 0 38.8 2 1 8 0 InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 UENWRTRMUIOCKN-UHFFFAOYSA-N SCc1ccccc1 NPC191444 Benzidine 4-(4-aminophenyl)aniline CHEMBL15901 7111 ZINC000000265747 NPC191444 C12H12N2 184.1 -1.4998 2.56 3.122 2 2 52.04 3 2 14 0 InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 HFACYLZERDEVSX-UHFFFAOYSA-N Nc1ccc(cc1)c1ccc(cc1)N NPC287895 Benzo[D]Thiazole 1,3-benzothiazole CHEMBL510309 7222 UNPD167648 NPC287895 C7H5NS 135.01 0.5906 2.01 2.14 1 0 41.13 0 2 9 0 InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H IOJUPLGTWVMSFF-UHFFFAOYSA-N c1ccc2c(c1)scn2 NPC50063 Benzo[Def]Chrysene benzo[a]pyrene CHEMBL31184 2336 ZINC000001530818 2226 NPC50063 C20H12 252.09 0 3.66 10.212 0 0 0 0 5 20 1 InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H FMMWHPNWAFZXNH-UHFFFAOYSA-N c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3 NPC169433 Benzo[F]Quinoline benzo[f]quinoline CHEMBL1565107 6796 UNPD136463 NPC169433 C13H9N 179.07 0 2.78 4.904 1 0 12.89 0 3 14 0 InChI=1S/C13H9N/c1-2-5-11-10(4-1)7-8-13-12(11)6-3-9-14-13/h1-9H HCAUQPZEWLULFJ-UHFFFAOYSA-N c1ccc2c(c1)ccc1c2cccn1 NPC50583 Benzofuran-5-Carbaldehyde 1-benzofuran-5-carbaldehyde CHEMBL3358215 2773875 ZINC000000158634 27771 NPC50583 C9H6O2 146.04 -0.3465 2.23 2.086 1 0 30.21 1 2 11 0 InChI=1S/C9H6O2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-6H LLLBDLDNTMMZHL-UHFFFAOYSA-N O=Cc1ccc2c(c1)cco2 NPC62765 Benzoic Acid hydron;benzoate CHEMBL541 20144841;243 UNPD51284 NPC62765 C7H6O2 122.04 -0.2398 2.01 2.666 2 1 37.3 2 1 9 0 InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) WPYMKLBDIGXBTP-UHFFFAOYSA-N OC(=O)c1ccccc1 NPC249067 Benzoin 2-hydroxy-1,2-diphenylethanone CHEMBL190677 8400 33671 NPC249067 C14H12O2 212.08 -0.8812 2.78 4.905 2 1 37.3 4 2 16 0 InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H ISAOCJYIOMOJEB-UHFFFAOYSA-N OC(C(=O)c1ccccc1)c1ccccc1 NPC273033 Benzophenone diphenylmethanone CHEMBL90039 3102 NPC273033 C13H10O 182.07 -0.2638 2.78 5.677 1 0 17.07 2 2 14 1 InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H RWCCWEUUXYIKHB-UHFFFAOYSA-N O=C(c1ccccc1)c1ccccc1 NPC261181 Benzoyl Peroxide benzoyl benzenecarboperoxoate CHEMBL1200370 7187 13041 NPC261181 C14H10O4 242.06 -0.1822 2.56 5.378 4 0 52.6 5 2 18 1 InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H OMPJBNCRMGITSC-UHFFFAOYSA-N O=C(c1ccccc1)OOC(=O)c1ccccc1 NPC224632 Benzoylenurea 1H-quinazoline-2,4-dione CHEMBL421646 64048 UNPD139615 NPC224632 C8H6N2O2 162.04 -0.9206 1.9 1.166 2 2 66.24 2 2 12 0 InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) SDQJTWBNWQABLE-UHFFFAOYSA-N Oc1nc2ccccc2c(n1)O NPC328122 Benzoylgomisin H CHEMBL519932 44575227 NPC328122 C30H34O8 522.23 0.12 3.88 5.347 2 1 92.68 16 4 38 1 InChI=1S/C30H34O8/c1-17-13-19-14-21(33-3)26(36-6)28(38-29(31)18-11-9-8-10-12-18)23(19)24-20(16-30(17,2)32)15-22(34-4)25(35-5)27(24)37-7/h8-12,14-15,17,32H,13,16H2,1-7H3 AZQOQICAWOAGEN-UHFFFAOYSA-N COc1c(OC)cc2c(c1OC(=O)c1ccccc1)c1c(cc(c(c1OC)OC)OC)CC(C(C2)C)(C)O NPC206341 Benzyl (E)-P-Coumarate benzyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1095574 10083644 UNPD51643 NPC206341 C16H14O3 254.09 -0.1787 2.89 5.115 2 1 46.53 6 2 19 1 InChI=1S/C16H14O3/c17-15-9-6-13(7-10-15)8-11-16(18)19-12-14-4-2-1-3-5-14/h1-11,17H,12H2/b11-8+ RGZZCZQQPNJCPO-DHZHZOJOSA-N O=C(OCc1ccccc1)/C=C/c1ccc(cc1)O NPC264428 Benzyl 2,6-Dimethoxybenzoate benzyl 2,6-dimethoxybenzoate CHEMBL491794 370912 ZINC000001629268 2283 NPC264428 C16H16O4 272.1 -0.1831 2.78 4.928 2 0 44.76 8 2 20 0 InChI=1S/C16H16O4/c1-18-13-9-6-10-14(19-2)15(13)16(17)20-11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3 PKIYLOACOOWBCU-UHFFFAOYSA-N COc1cccc(c1C(=O)OCc1ccccc1)OC NPC201655 Benzyl 3-Oxo-23-Hydroxy-Lup-20(29)-En-28-Oic Acid (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid CHEMBL3338835 10672073 ZINC000033833426 18177 NPC201655 C30H46O4 470.34 1.8285 4.32 8.097 4 2 74.6 10 5 34 1 InChI=1S/C30H46O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-22,24,31H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,24+,26-,27-,28+,29+,30-/m0/s1 FRBHXYYJMYBCSK-SECHYRITSA-N OC[C@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C NPC66655 Benzyl Alcohol phenylmethanol CHEMBL720 244 UNPD138820 40086 NPC66655 C7H8O 108.06 -0.4487 2.12 2.409 1 1 20.23 2 1 8 0 InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 WVDDGKGOMKODPV-UHFFFAOYSA-N OCc1ccccc1 NPC37714 Benzyl Alpha-D-Mannopyranoside (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol CHEMBL1170453 10956572 MOL006205 NPC37714 C13H18O6 270.11 -2.1956 2.23 1.301 6 4 99.38 8 2 19 0 InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12+,13+/m1/s1 GKHCBYYBLTXYEV-BNDIWNMDSA-N OC[C@H]1O[C@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)O NPC118343 Benzyl Benzoate benzyl benzoate CHEMBL1239 2345 ZINC000000001021 23525 NPC118343 C14H12O2 212.08 -0.0795 2.78 5.895 2 0 26.3 4 2 16 1 InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 SESFRYSPDFLNCH-UHFFFAOYSA-N O=C(c1ccccc1)OCc1ccccc1 NPC148060 Benzyl Beta-D-Ribofuranoside (2R,3S,4R,5R)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol CHEMBL3236514 11149145 UNPD209671 NPC148060 C12H16O5 240.1 -1.6849 2.23 1.544 5 3 79.15 7 2 17 0 InChI=1S/C12H16O5/c13-6-9-10(14)11(15)12(17-9)16-7-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10-,11-,12-/m1/s1 MBBBSHXQRFAIPA-DDHJBXDOSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)OCc1ccccc1 NPC119631 Benzyl Cinnamate benzyl (E)-3-phenylprop-2-enoate CHEMBL361197 5273469 ZINC000012358883 NPC119631 C16H14O2 238.1 0.2816 3 7.133 2 0 26.3 5 2 18 1 InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+ NGHOLYJTSCBCGC-VAWYXSNFSA-N O=C(/C=C/c1ccccc1)OCc1ccccc1 NPC289459 Benzyl Ferulate benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL457076 7766335 UNPD63741 NPC289459 C17H16O4 284.1 -0.2305 2.89 4.46 2 1 55.76 8 2 21 0 InChI=1S/C17H16O4/c1-20-16-11-13(7-9-15(16)18)8-10-17(19)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+ DZAPHTCUSDTZAT-CSKARUKUSA-N COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O NPC299134 Benzyl Isothiocyanate isothiocyanatomethylbenzene CHEMBL55285 2346 ZINC000001529592 2294 NPC299134 C8H7NS 149.03 0.0517 2.12 4.36 1 0 44.45 2 1 10 0 InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 MDKCFLQDBWCQCV-UHFFFAOYSA-N S=C=NCc1ccccc1 NPC233282 Benzyl Salicylate benzyl 2-hydroxybenzoate CHEMBL460124 8363 UNPD15882 2297 NPC233282 C14H12O3 228.08 -0.5398 2.67 5.493 2 1 46.53 5 2 17 1 InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2 ZCTQGTTXIYCGGC-UHFFFAOYSA-N O=C(c1ccccc1O)OCc1ccccc1 NPC74458 Benzylacetone 4-phenylbutan-2-one CHEMBL1490851 17355 ZINC000001587606 32784 NPC74458 C10H12O 148.09 -0.1567 2.45 3.914 1 0 17.07 4 1 11 0 InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 AKGGYBADQZYZPD-UHFFFAOYSA-N CC(=O)CCc1ccccc1 NPC49075 Berbamine CHEMBL504323 275182 ZINC000030726840 NPC49075 C37H40N2O6 608.29 -0.1345 4.65 5.579 2 1 72.86 9 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 DFOCUWZXJBAUSQ-URLMMPGGSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4O)cc1)C NPC22517 Berbekorin A (1R,2R)-1-[4-(2-hydroxy-3-methoxy-5-phenylphenoxy)-3,5-dimethoxyphenyl]propane-1,2,3-triol CHEMBL1081743 44605533 UNPD189618 NPC22517 C24H26O8 442.16 -2.2399 3.22 3.255 3 4 117.84 16 3 32 0 InChI=1S/C24H26O8/c1-29-18-9-15(14-7-5-4-6-8-14)10-19(23(18)28)32-24-20(30-2)11-16(12-21(24)31-3)22(27)17(26)13-25/h4-12,17,22,25-28H,13H2,1-3H3/t17-,22-/m1/s1 LXYLAIPUYRMIPU-VGOFRKELSA-N OC[C@H]([C@@H](c1cc(OC)c(c(c1)OC)Oc1cc(cc(c1O)OC)c1ccccc1)O)O NPC53069 Berberine CHEMBL295124 2353 UNPD32432 43340 NPC53069 C20H18NO4 336.12 -1.583 3.11 2.896 0 0 40.8 4 5 25 0 InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 YBHILYKTIRIUTE-UHFFFAOYSA-N COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1 NPC296482 Berberine Chloride CHEMBL12089 6426334;12456 NPC296482 C20H18NO4.ClH 336.12 -1.583 3.11 2.896 0 0 40.8 4 5 25 0 InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1 VKJGBAJNNALVAV-UHFFFAOYSA-M COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1.[Cl-] NPC306669 Berberrubine Chloride CHEMBL1223099 72703;85469308 NPC306669 C19H15NO4.ClH 321.1 -0.2725 3 2.5 3 0 48 2 5 24 0 InChI=1S/C19H15NO4.ClH/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21;/h2-3,6-9H,4-5,10H2,1H3;1H GYFSYEVKFOOLFZ-UHFFFAOYSA-N COc1ccc2c(c1=O)cn1c(c2)c2cc3OCOc3cc2CC1.Cl NPC181615 Berbikonol (1S,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol CHEMBL1760588 52918303 UNPD200444 NPC181615 C32H40O11 600.26 -3.0565 3.77 1.629 4 4 145.53 24 4 43 1 InChI=1S/C32H40O11/c1-37-23-9-8-19(13-24(23)38-2)29(36)28(17-35)42-32-26(40-4)14-20(15-27(32)41-5)30-22(16-34)21-11-18(7-6-10-33)12-25(39-3)31(21)43-30/h8-9,11-15,22,28-30,33-36H,6-7,10,16-17H2,1-5H3/t22-,28-,29+,30+/m1/s1 ABIOAIYWIAGXDZ-JZQDODDWSA-N OCCCc1cc(OC)c2c(c1)[C@@H](CO)[C@@H](O2)c1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)OC)O)CO NPC203351 Berfussinol methyl (2S)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)propanoate CHEMBL1760595 54586911 UNPD186303 NPC203351 C12H16O6 256.09 -1.1461 2.12 -0.344 3 2 85.22 11 1 18 0 InChI=1S/C12H16O6/c1-16-9-4-7(5-10(17-2)11(9)14)8(6-13)12(15)18-3/h4-5,8,13-14H,6H2,1-3H3/t8-/m1/s1 YGUTYWCRKWUWOT-MRVPVSSYSA-N COC(=O)[C@@H](c1cc(OC)c(c(c1)OC)O)CO NPC191104 Bergamottin 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one CHEMBL1078442 5471349 ZINC000001658570 2308 NPC191104 C21H22O4 338.15 2.7618 3.33 4.713 1 0 48.67 9 3 25 0 InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ DBMJZOMNXBSRED-OQLLNIDSSA-N C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CCC=C(C)C NPC74539 Bergapten 4-methoxyfuro[3,2-g]chromen-7-one CHEMBL24171 2355 ZINC000000057731 31576 NPC74539 C12H8O4 216.04 0.0641 2.34 1.69 1 0 48.67 2 3 16 0 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 BGEBZHIAGXMEMV-UHFFFAOYSA-N COc1c2ccc(=O)oc2cc2c1cco2 NPC155882 Bergaptol 4-hydroxyfuro[3,2-g]chromen-7-one CHEMBL242711 5280371 UNPD188590 2310 NPC155882 C11H6O4 202.03 -0.3444 2.23 1.171 1 1 59.67 1 3 15 0 InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H GIJHDGJRTUSBJR-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2O)cco1 NPC116850 Bergenin (2R,3S,4S,4aR,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one CHEMBL273019 66065 ZINC000004046820 NPC116850 C14H16O9 328.08 -2.8389 2.01 -2.021 6 5 145.91 8 3 23 0 InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 YWJXCIXBAKGUKZ-HJJNZUOJSA-N OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)OC NPC208173 Berkazaphilone B [(7R,8R,8aR)-8-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8,8a-dihydro-1H-isochromen-7-yl] 2,4-dihydroxy-6-methylbenzoate CHEMBL2024574 57379197 UNPD209968 NPC208173 C21H22O7 386.14 -0.3444 3 1.98 5 3 113.29 10 3 28 0 InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,19(25)15(12)10-27-14)28-20(26)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,25H,10H2,1-3H3/b5-4+/t15-,19+,21-/m0/s1 JCQWLKQBYHSHOG-NRKPLWJESA-N C/C=C/C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)O)(C)OC(=O)c1c(C)cc(cc1O)O NPC76041 Berkazaphilone C [(7R,8R,8aR)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8,8a-dihydro-1H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate CHEMBL2024575 57384025 ZINC000084634324 NPC76041 C21H22O7 386.14 -0.3444 3 2.409 5 3 113.29 10 3 28 0 InChI=1S/C21H22O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-9,15,19,22-23,26H,10H2,1-3H3/b5-4+/t15-,19+,21-/m0/s1 HNVJWWBKFFDQAA-NRKPLWJESA-N C/C=C/C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)OC(=O)c1c(C)cc(cc1O)O)(C)O NPC188010 Berkeleyamide A (3R,5S)-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]-5-(2-methylpropyl)pyrrolidin-2-one CHEMBL466565 44577362 UNPD17843 NPC188010 C18H25NO3 303.18 -0.0096 3 4.659 4 2 69.89 11 2 22 0 InChI=1S/C18H25NO3/c1-12(2)8-14-10-16(18(22)19-14)17(21)11-15(20)9-13-6-4-3-5-7-13/h3-7,12,14,16-17,21H,8-11H2,1-2H3,(H,19,22)/t14-,16+,17-/m0/s1 KACACYYTPVUKSL-UAGQMJEPSA-N O[C@H]([C@H]1C[C@@H](N=C1O)CC(C)C)CC(=O)Cc1ccccc1 NPC223169 Berkeleyone A CHEMBL1911627 57391090 UNPD203923 NPC223169 C26H38O6 446.27 0.6919 3.66 4.779 6 2 100.9 11 4 32 0 InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1 NNHHTFDBMMPBSL-JFPRQHOTSA-N COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@](C1=C)(C)C[C@@H]1[C@]2(C)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)O NPC269492 Berkeleyone C CHEMBL1911630 57401571 UNPD203922 NPC269492 C26H34O7 458.23 1.9316 3.55 4.37 7 2 117.97 14 3 33 0 InChI=1S/C26H34O7/c1-14(2)16-9-12-24(6)17(22(16,4)11-10-18(27)28)13-23(5)15(3)26(24,21(31)33-8)20(30)25(7,32)19(23)29/h9,17,32H,1,3,10-13H2,2,4-8H3,(H,27,28)/t17-,22+,23+,24-,25-,26-/m0/s1 HBZLILHFZMWEGE-QFRJCEMRSA-N COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@](C1=C)(C)C[C@@H]1[C@]2(C)CC=C([C@@]1(C)CCC(=O)O)C(=C)C NPC201404 Besigomsin CHEMBL403578 3001662 ZINC000004212127 NPC201404 C23H28O7 416.18 -0.0398 3.22 2.307 1 1 75.61 11 4 30 0 InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1 ZWRRJEICIPUPHZ-MYODQAERSA-N COc1cc2C[C@](C)(O)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 NPC17810 Beta Carotene 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene CHEMBL1293 5280489 UNPD162512 39299 NPC17810 C40H56 536.44 8.935 5.86 14.734 0 0 0 20 2 40 1 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ OENHQHLEOONYIE-JLTXGRSLSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C NPC328273 Beta-(3,4-Dihydroxyphenyl)Ethyl-3-O-E-Caffeoyl-O-[Beta-D-Apiofuranosyl-(1->2)]-Beta-D-Glucopyranoside [(2R,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL1689259 51042402 NPC328273 C28H34O15 610.19 -4.4596 2.89 -0.276 11 9 245.29 21 4 43 3 InChI=1S/C28H34O15/c29-11-20-22(36)23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1 YWKLZOGFDAIZCI-FQMHKDNFSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO NPC321638 Beta-(3,4-Dihydroxyphenyl)Ethyl-6-O-E-Caffeoyl-O-[Beta-D-Apiofuranosyl-(1->2)]-Beta-D-Glucopyranoside [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL1689258 51042401 NPC321638 C28H34O15 610.19 -4.4596 2.89 -0.276 11 9 245.29 21 4 43 3 InChI=1S/C28H34O15/c29-12-28(38)13-41-27(25(28)37)43-24-23(36)22(35)20(11-40-21(34)6-3-14-1-4-16(30)18(32)9-14)42-26(24)39-8-7-15-2-5-17(31)19(33)10-15/h1-6,9-10,20,22-27,29-33,35-38H,7-8,11-13H2/b6-3+/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1 NSDMGXRVIBQWAN-FQMHKDNFSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@H](OCCc2ccc(c(c2)O)O)O[C@@H]([C@H]([C@@H]1O)O)COC(=O)/C=C/c1ccc(c(c1)O)O NPC321184 Beta-(4-Hydroxyphenyl)Ethyl-4-O-E-Caffeoyl-O-[Beta-D-Apiofuranosyl-(1->2)]-Beta-D-Glucopyranoside [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL1689257 51042201 NPC321184 C28H34O14 594.19 -3.9993 3 -0.171 11 8 225.06 20 4 42 3 InChI=1S/C28H34O14/c29-12-20-23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)22(35)24(42-27-25(36)28(37,13-30)14-39-27)26(40-20)38-10-9-15-1-5-17(31)6-2-15/h1-8,11,20,22-27,29-33,35-37H,9-10,12-14H2/b8-4+/t20-,22+,23-,24-,25+,26-,27+,28-/m1/s1 TXTPNFUSMTWSFE-JCJVHILYSA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO NPC111422 Beta,Beta-Dimethylacrylalkannin [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate CHEMBL513640 442720 ZINC000016954712 NPC111422 C21H22O6 370.14 1.8371 3.11 2.047 4 2 100.9 12 2 27 0 InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1 BATBOVZTQBLKIL-KRWDZBQOSA-N CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C NPC114517 Beta-Alanine 3-azaniumylpropanoate CHEMBL297569 4755801;239 UNPD135660 NPC114517 C3H7NO2 89.05 -0.9433 1.46 -1.026 3 2 63.32 4 0 6 0 InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) UCMIRNVEIXFBKS-UHFFFAOYSA-N NCCC(=O)O NPC66043 Beta-Aminobutyric Acid 3-azaniumylbutanoate CHEMBL1995111 25201443;10932 NPC66043 C4H9NO2 103.06 -0.954 1.57 -0.566 3 2 63.32 5 0 7 0 InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) OQEBBZSWEGYTPG-UHFFFAOYSA-N CC(CC(=O)O)N NPC290598 Beta-Amyrin (3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol CHEMBL455098 73145 ZINC000003978270 40002 NPC290598 C30H50O 426.39 3.0116 4.65 11.546 1 1 20.23 9 5 31 1 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 JFSHUTJDVKUMTJ-QHPUVITPSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C NPC195334 Beta-Amyrin Acetate [(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate CHEMBL489760 92156 ZINC000013298265 NPC195334 C32H52O2 468.4 3.3907 4.76 12.286 2 0 26.3 11 5 34 1 InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24-,25+,26-,29+,30-,31+,32+/m0/s1 UMRPOGLIBDXFNK-ZYGITSNFSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C NPC142754 Beta-Amyrone (4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one CHEMBL461060 12306160 ZINC000031165761 1107 NPC142754 C30H48O 424.37 3.5813 4.65 10.939 1 0 17.07 8 5 31 1 InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,27+,28-,29+,30+/m0/s1 LIIFBMGUDSHTOU-CFYIDONUSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C NPC109813 Beta-Caryophyllene (1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene CHEMBL445740 5281515 ZINC000008234282 39539 NPC109813 C15H24 204.19 3.2289 3.11 6.044 0 0 0 3 2 15 1 InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1 NPNUFJAVOOONJE-GFUGXAQUSA-N C/C/1=C\CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C NPC294858 Beta-Caryophyllene Alcohol CHEMBL1374805 61125 NPC294858 C15H26O 222.2 1.0912 3 5.026 1 1 20.23 4 3 16 1 InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3 FUQAYSQLAOJBBC-UHFFFAOYSA-N CC12CCCC(C2)(O)C2C(CC1)C(C2)(C)C NPC6848 Betadex CHEMBL415690 444041 NPC6848 C42H70O35 1134.37 -12.2283 2.23 -13.762 35 21 554.05 28 7 77 2 InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 WHGYBXFWUBPSRW-FOUAGVGXSA-N OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO NPC38350 Beta-Elemonic Acid (2S)-6-methyl-2-[(5S,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid CHEMBL566929 24721570 ZINC000045245146 NPC38350 C30H46O3 454.34 3.9193 4.43 7.514 3 1 54.37 13 4 33 1 InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21+,24+,28+,29-,30+/m0/s1 XLPAINGDLCDYQV-DXXDIINSSA-N CC(=CCC[C@@H]([C@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)O)C NPC264779 Beta-Eudesmol 2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol CHEMBL88244 91457 ZINC000004098262 39604 NPC264779 C15H26O 222.2 0.6981 3 4.83 1 1 20.23 5 2 16 0 InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1 BOPIMTNSYWYZOC-VNHYZAJKSA-N C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C NPC108455 Beta-Glucogallin [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate CHEMBL480283 124021 ZINC000004095564 NPC108455 C13H16O10 332.07 -3.5251 1.79 -1.304 7 7 177.14 11 2 23 1 InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1 GDVRUDXLQBVIKP-HQHREHCSSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC56713 Beta-Hederin (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL502407 441929 ZINC000085507930 31067 NPC56713 C41H66O11 734.46 -0.3533 4.76 7.353 11 6 175.37 19 7 52 3 InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1 IBAJNOZMACNWJD-HVUPOBLPSA-N O[C@H]1CO[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC303798 Beta-Homofuconojirimycin (2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-methylpiperidine-3,4,5-triol CHEMBL87474 469851 UNPD124536 NPC303798 C7H15NO4 177.1 -2.4507 1.68 -0.469 5 5 92.95 6 1 12 0 InChI=1S/C7H15NO4/c1-3-5(10)7(12)6(11)4(2-9)8-3/h3-12H,2H2,1H3/t3-,4+,5+,6+,7+/m0/s1 ZEWFPWKROPWRKE-CQOGJGKDSA-N OC[C@H]1N[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O NPC257003 Beta-Hydroxyisovalerylshikonin [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate CHEMBL397309 479502 ZINC000002525131 24746 NPC257003 C21H24O7 388.15 0.5562 3 1.167 5 3 121.13 14 2 28 0 InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3/t16-/m1/s1 MXANJRGHSFELEJ-MRXNPFEDSA-N O=C(CC(O)(C)C)O[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C NPC50763 Beta-Hydroxypropiovanillone 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-1-one CHEMBL485875 75142 ZINC000001841383 39777 NPC50763 C10H12O4 196.07 -1.1898 2.12 0.012 2 2 66.76 7 1 14 0 InChI=1S/C10H12O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,11,13H,4-5H2,1H3 NXCPMSUBVRGTSE-UHFFFAOYSA-N OCCC(=O)c1ccc(c(c1)OC)O NPC212415 Beta-Lapachone 2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione CHEMBL15192 3885 ZINC000001531790 12498 NPC212415 C15H14O3 242.09 0.0558 2.78 3.196 3 0 43.37 2 3 18 0 InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 QZPQTZZNNJUOLS-UHFFFAOYSA-N O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2 NPC14353 Beta-Mangostin 1,6-dihydroxy-3,7-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one CHEMBL261706 5495925 ZINC000003925289 13486 NPC14353 C25H28O6 424.19 2.3127 3.55 3.629 1 2 85.22 14 3 31 0 InChI=1S/C25H28O6/c1-13(2)7-9-15-18(29-5)12-20-22(23(15)27)24(28)21-16(10-8-14(3)4)25(30-6)17(26)11-19(21)31-20/h7-8,11-12,26-27H,9-10H2,1-6H3 YRKKJHJIWCRNCW-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)OC NPC32674 Betanaphthol naphthalen-2-ol CHEMBL14126 8663 UNPD81831 NPC32674 C10H8O 144.06 -0.4603 2.45 3.92 0 1 20.23 1 2 11 0 InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H JWAZRIHNYRIHIV-UHFFFAOYSA-N Oc1ccc2c(c1)cccc2 NPC115281 Beta-Peltatin A (5aR,8aR,9R)-4-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one CHEMBL97543 92122 ZINC000003871713 30335 NPC115281 C22H22O8 414.13 -1.129 3 1.326 2 1 92.68 8 5 30 0 InChI=1S/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1 HLBPOYVRLSXWJJ-PDSMFRHLSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2O NPC149505 Beta-Peltatin-A Methylether (5aR,8aR,9R)-4-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL483004 159962 ZINC000004098845 NPC149505 C23H24O8 428.15 -0.7205 3.11 1.845 2 0 81.68 9 5 31 0 InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1 BFKORKXLSJUYSS-RQUSPXKASA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2OC NPC17733 Beta-Peltoboykinolic Acid (4aR,6aR,6aR,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid CHEMBL559587 12016584 ZINC000036088471 16786 NPC17733 C30H48O3 456.36 2.1298 4.43 9.869 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27+,28-,29+,30+/m0/s1 QGOSJBZFTWGWDU-GSXZFILMSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(C)(C)CC1)C)C(=O)O)C)C NPC47840 Beta-Santalol (Z)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol CHEMBL3586094 6857681 UNPD169905 23805 NPC47840 C15H24O 220.18 1.529 3 4.07 1 1 20.23 7 2 16 0 InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1 OJYKYCDSGQGTRJ-GQYWAMEOSA-N OC/C(=C\CC[C@]1(C)[C@H]2CC[C@@H](C1=C)C2)/C NPC177470 Beta-Sesquiphellandrene (3S)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene CHEMBL469718 11106487 UNPD153761 NPC177470 C15H24 204.19 3.1924 3.11 6.399 0 0 0 7 1 15 1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m1/s1 PHWISBHSBNDZDX-CABCVRRESA-N C[C@@H]([C@@H]1CCC(=C)C=C1)CCC=C(C)C NPC20610 Beta-Sitostenone (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CHEMBL221543 9801811 ZINC000118914135 39295 NPC20610 C29H48O 412.37 1.8421 4.54 11.375 1 0 17.07 12 4 30 1 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 KYOFIJXMVNQYFC-XJZKHKOHSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2)C NPC230301 Beta-Sitosterol (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL221542 222284 UNPD11020 40737 NPC230301 C29H50O 414.39 1.3 4.54 11.595 1 1 20.23 13 4 30 1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 KZJWDPNRJALLNS-VJSFXXLFSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC160661 Betonicine (2R,4S)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate CHEMBL1373466 6604261 2325 NPC160661 C7H13NO3 159.09 -3.1011 1.79 -1.648 3 1 60.36 5 1 11 0 InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m0/s1 MUNWAHDYFVYIKH-NTSWFWBYSA-N O[C@H]1C[C@@H]([N+](C1)(C)C)C(=O)[O-] NPC44079 Betuletol 3,5,7-trihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL311155 5459196 ZINC000006411538 2330 NPC44079 C17H14O7 330.07 -1.9842 2.56 1.99 2 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)16-15(21)13(19)12-11(24-16)7-10(18)17(23-2)14(12)20/h3-7,18,20-21H,1-2H3 MSLBFGWANLXSOK-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC NPC178383 Betulin (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol CHEMBL23236 72326 ZINC000003978650 NPC178383 C30H50O2 442.38 2.1406 4.54 9.714 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 FVWJYYTZTCVBKE-ROUWMTJPSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C NPC304194 Betulin Diacetate [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate CHEMBL359080 236415 UNPD126393 NPC304194 C34H54O4 526.4 2.8988 4.76 11.194 4 0 52.6 14 5 38 1 InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 MIROITGPMGDCGI-MQXQNARFSA-N CC(=O)OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)C)C(=C)C NPC74595 Betulinaldehyde (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde CHEMBL512622 99615 ZINC000005158349 38023 NPC74595 C30H48O2 440.37 2.3969 4.54 9.821 2 1 37.3 9 5 32 1 InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 FELCJAPFJOPHSD-ROUWMTJPSA-N O=C[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C NPC264317 Betulinic Acid (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL269277 64971 ZINC000004097714 33477 NPC264317 C30H48O3 456.36 2.3495 4.43 9.407 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 QGJZLNKBHJESQX-FZFNOLFKSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O NPC66894 Betulinic Acid 3Beta-Caffeate (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL1077309 6439576 UNPD1834 NPC66894 C39H54O6 618.39 2.1592 5.09 11.368 4 3 104.06 15 6 45 1 InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9+/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1 MNUNUJQYFJZRHQ-VZLLCJDWSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)/C=C/c1ccc(c(c1)O)O NPC8102 Betulinic Acid 3Beta-Cis-Caffeate (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL1077310 46881898 UNPD147301 NPC8102 C39H54O6 618.39 2.1592 5.09 11.368 4 3 104.06 15 6 45 1 InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9-/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1 MNUNUJQYFJZRHQ-MDQHOGMVSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C)/C=C\c1ccc(c(c1)O)O NPC247312 Betulinic Acid Sulfate (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL397684 11756976 UNPD142781 NPC247312 C30H48O6S 536.32 2.3007 3.99 8.11 6 2 109.28 12 5 37 1 InChI=1S/C30H48O6S/c1-18(2)19-10-15-30(25(31)32)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(36-37(33,34)35)26(3,4)21(27)11-14-29(22,28)7/h19-24H,1,8-17H2,2-7H3,(H,31,32)(H,33,34,35)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 YFXBKUYUDSKMET-FZFNOLFKSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)OS(=O)(=O)O)C(=O)O NPC201459 Betulone (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one CHEMBL469284 10411004 UNPD131090 NPC201459 C30H48O2 440.37 2.7103 4.54 9.107 2 1 37.3 9 5 32 1 InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1 JYDNKGUBLIKNAM-CNRMHUMKSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C NPC192744 Betunolic Acid (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid CHEMBL431525 122844 ZINC000008762246 32573 NPC192744 C30H46O3 454.34 2.9192 4.43 8.8 3 1 54.37 9 5 33 1 InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1 SLJTWDNVZKIDAU-SVAFSPIFSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O NPC271945 Bicolosin A (6aR,11aR)-1-methoxy-8-methyl-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL1835715 56668791 UNPD203360 NPC271945 C27H32O5 436.22 2.7713 3.88 4.403 0 2 68.15 13 4 32 0 InChI=1S/C27H32O5/c1-14(2)7-9-17-21(28)12-22-23(26(17)30-6)27-20(13-31-22)19-11-16(5)24(29)18(25(19)32-27)10-8-15(3)4/h7-8,11-12,20,27-29H,9-10,13H2,1-6H3/t20-,27+/m0/s1 KDEQNCVCQDEWGJ-CCLHPLFOSA-N COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c([C@@H]1CO2)cc(c(c3CC=C(C)C)O)C NPC181497 Bicolosin B (6aR,11aR)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL1835716 56665359 UNPD203361 NPC181497 C31H38O4 474.28 4.0553 4.43 6.669 0 2 58.92 15 4 35 1 InChI=1S/C31H38O4/c1-18(2)8-7-9-20(5)11-12-22-15-25-28(16-27(22)32)34-17-26-24-14-21(6)29(33)23(13-10-19(3)4)30(24)35-31(25)26/h8,10-11,14-16,26,31-33H,7,9,12-13,17H2,1-6H3/b20-11+/t26-,31-/m0/s1 HIFJVFRJNUZYGI-NVKVKWIFSA-N C/C(=C\Cc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1cc(c(c2CC=C(C)C)O)C)/CCC=C(C)C NPC207892 Bicolosin C (6aR,11aR)-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL1835717 56682289 UNPD203359 NPC207892 C26H30O5 422.21 1.4841 3.77 4.643 0 2 68.15 12 4 31 0 InChI=1S/C26H30O5/c1-15(2)6-5-7-16(3)8-10-19-21(28)13-23(29-4)24-25(19)30-14-20-18-11-9-17(27)12-22(18)31-26(20)24/h6,8-9,11-13,20,26-28H,5,7,10,14H2,1-4H3/b16-8+/t20-,26+/m0/s1 KQOZBCGTGONGDN-UJVMDJEKSA-N COc1cc(O)c(c2c1[C@@H]1Oc3c([C@@H]1CO2)ccc(c3)O)C/C=C(/CCC=C(C)C)\C NPC226652 Bicuculline (6R)-6-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one CHEMBL417990 10237 ZINC000019899011 NPC226652 C20H17NO6 367.11 -0.4146 2.89 2.504 3 0 66.46 2 6 27 0 InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 IYGYMKDQCDOMRE-ZWKOTPCHSA-N CN1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1 NPC86538 Bicyclogermacrene (1R,4E,8E,10S)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-diene CHEMBL509566 13894537 ZINC000100086523 NPC86538 C15H24 204.19 3.2134 3.11 5.999 0 0 0 4 2 15 1 InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1 VPDZRSSKICPUEY-JEPMYXAXSA-N C/C/1=C\CC/C(=C/[C@H]2[C@@H](CC1)C2(C)C)/C NPC70595 Bigelovin [(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate CHEMBL486997 3080597 ZINC000033902351 NPC70595 C17H20O5 304.13 0.5603 2.78 1.291 5 0 69.67 5 3 22 0 InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1 DCNRYQODUSSOKC-MMLVVLEOSA-N CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C NPC71061 Bilobetin 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL378188 5315459 UNPD129421 2379 NPC71061 C31H20O10 552.11 -3.3605 3.77 2.821 2 5 162.98 10 6 41 0 InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3 IWEIJEPIYMAGTH-UHFFFAOYSA-N COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)O NPC294409 Biochanin 5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one CHEMBL131921 5280373 ZINC000018847037 40902 NPC294409 C16H12O5 284.07 -1.6391 2.67 2.031 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 WUADCCWRTIWANL-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O NPC223354 Biochanin A, Dimethyl Ether 5,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one CHEMBL13097 136420 ZINC000000058170 NPC223354 C18H16O5 312.1 -0.8221 2.89 3.069 1 0 53.99 7 3 23 0 InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-16-9-13(21-2)8-15(22-3)17(16)18(14)19/h4-10H,1-3H3 PVVORTURQPBPEQ-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)c(OC)cc(c2)OC NPC199072 Biotin 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid CHEMBL857 171548 UNPD115628 NPC199072 C10H16N2O3S 244.09 -0.8046 1.9 1.209 5 3 107.22 7 2 16 0 InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 YBJHBAHKTGYVGT-ZKWXMUAHSA-N OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N2)O NPC113670 Biphenyl 1,1'-biphenyl CHEMBL14092 7095 UNPD177958 NPC113670 C12H10 154.08 0 2.78 7.292 0 0 0 1 2 12 1 InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H ZUOUZKKEUPVFJK-UHFFFAOYSA-N c1ccc(cc1)c1ccccc1 NPC176858 Biphenyl-4-Amine 4-phenylaniline CHEMBL44201 7102 UNPD81482 NPC176858 C12H11N 169.09 -0.7499 2.67 5.207 1 1 26.02 2 2 13 1 InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2 DMVOXQPQNTYEKQ-UHFFFAOYSA-N Nc1ccc(cc1)c1ccccc1 NPC308301 Bis(2-Ethylhexyl) Hexanedioate bis(2-ethylhexyl) hexanedioate CHEMBL1414950 7641 32286 NPC308301 C22H42O4 370.31 -2.2892 3.44 7.356 4 0 52.6 23 0 26 2 InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 SAOKZLXYCUGLFA-UHFFFAOYSA-N CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC NPC305912 Bis(2-Ethylhexyl) Phthalate bis(2-ethylhexyl) benzene-1,2-dicarboxylate CHEMBL1242017 8343 40405 NPC305912 C24H38O4 390.28 -1.7828 3.66 9.042 4 0 52.6 20 1 28 2 InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 BJQHLKABXJIVAM-UHFFFAOYSA-N CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC NPC174099 Bis(2-Methoxyethyl) Benzene-1,2-Dicarboxylate bis(2-methoxyethyl) benzene-1,2-dicarboxylate CHEMBL1302251 8344 34331 NPC174099 C14H18O6 282.11 -0.2394 2.34 1.954 6 0 71.06 12 1 20 0 InChI=1S/C14H18O6/c1-17-7-9-19-13(15)11-5-3-4-6-12(11)14(16)20-10-8-18-2/h3-6H,7-10H2,1-2H3 HSUIVCLOAAJSRE-UHFFFAOYSA-N COCCOC(=O)c1ccccc1C(=O)OCCOC NPC214067 Bis(2-Methylpropyl) Benzene-1,2-Dicarboxylate bis(2-methylpropyl) benzene-1,2-dicarboxylate CHEMBL1370662 6782 UNPD21691 40354 NPC214067 C16H22O4 278.15 0.9868 2.78 4.49 4 0 52.6 12 1 20 0 InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 MGWAVDBGNNKXQV-UHFFFAOYSA-N CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C NPC275104 Bis(4-Hydroxybenzyl)Sulfide 4-[(4-hydroxyphenyl)methylsulfanylmethyl]phenol CHEMBL224380 23651847 UNPD185608 NPC275104 C14H14O2S 246.07 -0.3068 2.67 3.805 0 2 65.76 6 2 17 0 InChI=1S/C14H14O2S/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2 OEISQDWSEZCYNH-UHFFFAOYSA-N Oc1ccc(cc1)CSCc1ccc(cc1)O NPC128683 Bis(Gorgiacerol)Amine CHEMBL538175 15720534 UNPD154544 NPC128683 C42H47NO12 757.31 2.4926 4.65 4.64 11 3 183.97 18 6 55 1 InChI=1S/C42H47NO12/c1-17(2)21-11-27-23(39(46)50-9)13-29(52-27)33(19(5)6)31-15-25(41(48)54-31)35(37(21)44)43-36-26-16-32(55-42(26)49)34(20(7)8)30-14-24(40(47)51-10)28(53-30)12-22(18(3)4)38(36)45/h13-16,21-22,31-38,43-45H,1,3,5,7,11-12H2,2,4,6,8-10H3/t21-,22-,31-,32-,33+,34+,35+,36+,37-,38-/m1/s1 JNHYDXTWWOIVKJ-XSDNBSJSSA-N COC(=O)c1cc2oc1C[C@H](C(=C)C)[C@@H](O)[C@H](C1=C[C@H]([C@H]2C(=C)C)OC1=O)N[C@@H]1[C@H](O)[C@H](Cc2oc([C@@H]([C@H]3C=C1C(=O)O3)C(=C)C)cc2C(=O)OC)C(=C)C NPC306195 Bisabolol (2S)-6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol CHEMBL1561544 6097621 2415 NPC306195 C15H26O 222.2 2.7502 3 4.085 1 1 20.23 9 1 16 0 InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14?,15-/m0/s1 RGZSQWQPBWRIAQ-LOACHALJSA-N CC(=CCC[C@@](C1CCC(=CC1)C)(O)C)C NPC9856 Biscryptolepine 5-methyl-11-(5-methylindolo[3,2-b]quinolin-11-yl)indolo[3,2-b]quinoline CHEMBL518720 10457065 UNPD53693 NPC9856 C32H22N4 462.18 -0.6786 4.54 8.36 4 0 31.2 3 8 36 1 InChI=1S/C32H22N4/c1-35-25-17-9-5-13-21(25)27(29-31(35)19-11-3-7-15-23(19)33-29)28-22-14-6-10-18-26(22)36(2)32-20-12-4-8-16-24(20)34-30(28)32/h3-18H,1-2H3 GPXBTNAIIIXHOX-UHFFFAOYSA-N Cn1c2ccccc2c(c2c1c1ccccc1n2)c1c2ccccc2n(c2c1nc1c2cccc1)C NPC68269 Bisdemethoxycurcumin (1E,6E)-1,7-bis(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione CHEMBL105350 5315472 ZINC000001651126 37836 NPC68269 C19H16O4 308.1 -0.6912 3.11 4.157 2 2 74.6 8 2 23 0 InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ PREBVFJICNPEKM-YDWXAUTNSA-N O=C(CC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O NPC114064 Bisgravillol 5-[14-(3-hydroxy-5-methoxyphenyl)tetradecyl]benzene-1,3-diol CHEMBL221393 16109872 UNPD154339 NPC114064 C27H40O4 428.29 -4.7639 3.99 9.393 0 3 69.92 20 2 31 2 InChI=1S/C27H40O4/c1-31-27-19-23(18-26(30)21-27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-16-24(28)20-25(29)17-22/h16-21,28-30H,2-15H2,1H3 HACJVLBLYFAKNF-UHFFFAOYSA-N COc1cc(CCCCCCCCCCCCCCc2cc(O)cc(c2)O)cc(c1)O NPC117027 Bisindigotin CHEMBL474468 NA UNPD135413 NPC117027 C32H18N4O2 490.14 -1.9288 4.32 7.389 6 2 86.68 2 8 38 1 InChI=1S/C32H18N4O2/c37-31-19-11-3-7-15-23(19)35-29(31)27-25(17-9-1-5-13-21(17)33-27)26-18-10-2-6-14-22(18)34-28(26)30-32(38)20-12-4-8-16-24(20)36-30/h1-16,33,36H/b30-28- LZGZSWNCEMPXSX-HYOGKJQXSA-N O=C1c2ccccc2N/C/1=C/1\N=c2c(=C1c1c([nH]c3c1cccc3)C1=Nc3c(C1=O)cccc3)cccc2 NPC33949 Bisnicalaterine A CHEMBL1077123 46881335 UNPD31534 NPC33949 C42H50N4O5 690.38 0.9089 5.09 5.034 9 2 100.03 12 8 51 1 InChI=1S/C42H50N4O5/c1-7-23-21-44(3)33-18-29-25-13-9-11-15-31(25)43-39(29)35(17-27(23)37(33)41(48)50-5)46-32-16-12-10-14-26(32)30-19-34-38(42(49)51-6)28(20-36(47)40(30)46)24(8-2)22-45(34)4/h7-16,27-28,33-38,43,47H,17-22H2,1-6H3/b23-7-,24-8-/t27-,28-,33+,34+,35-,36-,37+,38+/m1/s1 TYYBJRHYBIULFL-STVOPARKSA-N C/C=C\1/CN(C)[C@@H]2[C@H]([C@@H]1C[C@@H](O)c1c(C2)c2c(n1[C@@H]1C[C@@H]3/C(=C\C)/CN([C@H]([C@H]3C(=O)OC)Cc3c1[nH]c1c3cccc1)C)cccc2)C(=O)OC NPC253580 Bisnicalaterine B CHEMBL1778841 46846152 UNPD156937 NPC253580 C39H48N4O2 605.39 -2.0911 5.09 5.229 4 3 64.42 9 9 45 1 InChI=1S/C39H48N4O2/c1-4-24-23-43(3)19-14-28-34-29(40-36(28)32(43)21-25(24)15-20-44)11-12-33(45)35(34)31-22-39(5-2)16-8-17-41-18-13-27-26-9-6-7-10-30(26)42(31)37(27)38(39)41/h4,6-7,9-12,25,31-32,38,40,44H,5,8,13-23H2,1-3H3/p+1/b24-4-/t25-,31-,32+,38-,39+,43+/m0/s1 VOTSDECPXOPQEF-RDIXYSTHSA-O OCC[C@H]1C[C@@H]2c3[nH]c4c(c3CC[N@@+]2(C/C/1=C/C)C)c(c(cc4)O)[C@@H]1C[C@@]2(CC)CCCN3[C@H]2c2n1c1ccccc1c2CC3 NPC246056 Bisnorstriatol 5-[14-(3,5-dihydroxyphenyl)tetradecyl]benzene-1,3-diol CHEMBL426392 10431955 UNPD63937 NPC246056 C26H38O4 414.28 -5.1724 3.88 8.874 0 4 80.92 19 2 30 2 InChI=1S/C26H38O4/c27-23-15-21(16-24(28)19-23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-22-17-25(29)20-26(30)18-22/h15-20,27-30H,1-14H2 QUXULJDSRDXUCR-UHFFFAOYSA-N Oc1cc(CCCCCCCCCCCCCCc2cc(O)cc(c2)O)cc(c1)O NPC92730 Bisphenol A 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol CHEMBL418971 6623 UNPD73786 NPC92730 C15H16O2 228.12 -0.0064 2.89 4.939 0 2 40.46 6 2 17 0 InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 IISBACLAFKSPIT-UHFFFAOYSA-N CC(c1ccc(cc1)O)(c1ccc(cc1)O)C NPC174977 Blepharocalyxin C (2S,3S,4S,6S)-3-[(E,3S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-ol CHEMBL448211 11801874 ZINC000049841116 2498 NPC174977 C38H42O7 610.29 -3.7455 4.87 8.017 3 6 130.61 18 5 45 3 InChI=1S/C38H42O7/c39-30-13-2-25(3-14-30)1-10-29(23-34(43)19-8-26-4-15-31(40)16-5-26)37-36(44)24-35(22-9-27-6-17-32(41)18-7-27)45-38(37)28-11-20-33(42)21-12-28/h1-7,10-18,20-21,29,34-44H,8-9,19,22-24H2/b10-1+/t29-,34+,35+,36+,37+,38-/m1/s1 OCGXHNIZNJTINO-XKXZSYDMSA-N Oc1ccc(cc1)[C@H]1O[C@@H](CCc2ccc(cc2)O)C[C@@H]([C@@H]1[C@@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccc(cc1)O)O NPC255026 Blepharocalyxin D 4-[2-[(2S,4S,4aS,5S,7S,8aR)-5-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[2-(4-hydroxyphenyl)ethyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyran-2-yl]ethyl]phenol CHEMBL446847 9985898 ZINC000044281597 2499 NPC255026 C38H40O6 592.28 -2.979 4.98 9.035 2 4 99.38 13 6 44 1 InChI=1S/C38H40O6/c39-30-13-2-25(3-14-30)1-10-29-23-34(21-8-26-4-15-31(40)16-5-26)43-36-24-35(22-9-27-6-17-32(41)18-7-27)44-38(37(29)36)28-11-19-33(42)20-12-28/h1-7,10-20,29,34-42H,8-9,21-24H2/b10-1+/t29-,34+,35+,36-,37+,38-/m1/s1 NEVDYTIAHUSATO-LEGNDWSYSA-N Oc1ccc(cc1)[C@H]1O[C@@H](CCc2ccc(cc2)O)C[C@@H]2[C@@H]1[C@H](/C=C/c1ccc(cc1)O)C[C@@H](O2)CCc1ccc(cc1)O NPC208258 Blepharocalyxin E (E)-1-[2,4-dihydroxy-3-[(2S,3R,4R,6S)-3-[(E,1S,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-2-enyl]-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL502939 9988230 ZINC000150338792 2500 NPC208258 C54H54O11 878.37 -3.8857 6.19 10.143 3 8 197.37 26 7 65 3 InChI=1S/C54H54O11/c1-64-49-32-48(62)51(53(63)52(49)47(61)30-13-35-10-23-41(58)24-11-35)46-31-44(29-12-34-8-21-40(57)22-9-34)65-54(37-16-27-43(60)28-17-37)50(46)45(36-14-25-42(59)26-15-36)4-2-3-38(55)18-5-33-6-19-39(56)20-7-33/h2,4,6-11,13-17,19-28,30,32,38,44-46,50,54-60,62-63H,3,5,12,18,29,31H2,1H3/b4-2+,30-13+/t38-,44+,45-,46-,50+,54-/m1/s1 HIWNJCMWCICIHA-SOPVFMOZSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)[C@@H]1C[C@H](CCc2ccc(cc2)O)O[C@@H]([C@H]1[C@@H](c1ccc(cc1)O)/C=C/C[C@H](CCc1ccc(cc1)O)O)c1ccc(cc1)O NPC201562 Blumenol A (4S)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one CHEMBL463088 5280462 ZINC000004095719 41453 NPC201562 C13H20O3 224.14 0.7559 2.56 0.644 3 2 57.53 8 1 16 0 InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1 KPQMCAKZRXOZLB-KOIHBYQTSA-N C[C@H](/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)O NPC115203 Boehmenan 3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL3589242 5274624 UNPD127062 2527 NPC115203 C40H40O12 712.25 -1.7611 4.54 5.613 4 3 159.44 24 5 52 2 InChI=1S/C40H40O12/c1-46-33-19-24(7-12-30(33)41)9-15-37(44)50-17-5-6-26-18-28-29(23-51-38(45)16-10-25-8-13-31(42)34(20-25)47-2)39(52-40(28)36(21-26)49-4)27-11-14-32(43)35(22-27)48-3/h7-16,18-22,29,39,41-43H,5-6,17,23H2,1-4H3/b15-9+,16-10+/t29-,39+/m1/s1 OVFZHMPISOASDF-CIQYAKOOSA-N COc1cc(CCCOC(=O)/C=C/c2ccc(c(c2)OC)O)cc2c1O[C@H]([C@@H]2COC(=O)/C=C/c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O NPC306843 Boldine (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol CHEMBL388342 10154 ZINC000000135449 NPC306843 C19H21NO4 327.15 -0.6295 3 1.199 1 2 62.16 7 4 24 0 InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 LZJRNLRASBVRRX-ZDUSSCGKSA-N COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CCN1C NPC262039 Bonanniol A (2R,3R)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL220418 21721861 ZINC000013378641 NPC262039 C25H28O6 424.19 0.643 3.55 3.854 2 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,24-28,30H,4,6,12H2,1-3H3/b15-7+/t24-,25+/m0/s1 WCWOWFQELCQQCI-AUSBBASTSA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(cc1)O)O)/CCC=C(C)C NPC228504 Bonannione A (2S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL374130 5716903 ZINC000013378636 35728 NPC228504 C25H28O5 408.19 1.2952 3.66 4.189 1 3 86.99 12 3 30 0 InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13,22,26-27,29H,4,6,12,14H2,1-3H3/b16-7+/t22-/m0/s1 XYIQIBWIEGCVQY-RWHUQTJRSA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O)/CCC=C(C)C NPC188947 Bonducellin (3E)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one CHEMBL450675 14079439 UNPD101943 38848 NPC188947 C17H14O4 282.09 -0.6462 2.89 3.016 1 1 55.76 4 3 21 0 InChI=1S/C17H14O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-9,18H,10H2,1H3/b12-8+ DLQSYZMPSWHYMW-XYOKQWHBSA-N COc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2)O NPC121995 Bonducellpin E methyl (4aR,5S,6R,6aR,7S,11aS,11bR)-6-acetyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate CHEMBL252118 23642922 UNPD197631 NPC121995 C23H30O8 434.19 -0.9333 3.11 0.965 7 2 123.27 11 4 31 0 InChI=1S/C23H30O8/c1-11(24)31-18-17-13(10-14-12(7-9-30-14)16(17)20(27)29-5)22(4)15(25)6-8-21(2,3)23(22,28)19(18)26/h7,9,13,16-19,26,28H,6,8,10H2,1-5H3/t13-,16+,17+,18+,19-,22-,23+/m0/s1 ZYLJCUKCYXHXHV-SVBHYKRNSA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(=O)C)[C@H](O)[C@@]1([C@]2(C)C(=O)CCC1(C)C)O NPC18986 Bonducellpin F [(4aR,5S,6R,6aR,11aS,11bR)-4a,5-dihydroxy-4,4,11b-trimethyl-7-methylidene-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate CHEMBL252322 23642923 UNPD197632 NPC18986 C22H28O6 388.19 -0.0161 3.22 1.545 5 2 96.97 8 4 28 0 InChI=1S/C22H28O6/c1-11-13-7-9-27-15(13)10-14-17(11)18(28-12(2)23)19(25)22(26)20(3,4)8-6-16(24)21(14,22)5/h7,9,14,17-19,25-26H,1,6,8,10H2,2-5H3/t14-,17-,18+,19-,21-,22+/m0/s1 XKTJWVAVUXZAPA-ISSLHIBUSA-N CC(=O)O[C@@H]1[C@H]2C(=C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@H]1O)(O)C(C)(C)CCC2=O)C NPC194499 Bonducellpin G [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate CHEMBL400084 23643018 UNPD197633 NPC194499 C24H32O7 432.21 -0.2067 3.33 2.463 6 2 106.2 11 4 31 0 InChI=1S/C24H32O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(27)21(31-14(3)26)24(28)22(4,5)9-7-18(23(16,24)6)30-13(2)25/h8,10,16,18-21,27-28H,1,7,9,11H2,2-6H3/t16-,18-,19-,20+,21-,23-,24+/m0/s1 IHXOABPCUNFFPZ-FRZBIBBKSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=C)[C@@H]1[C@H]([C@@H]2OC(=O)C)O)O)(C)C NPC86372 Boswellic Acid (3R,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid CHEMBL267225 168928 UNPD6357 39575 NPC86372 C30H48O3 456.36 1.4838 4.43 10.438 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1 NBGQZFQREPIKMG-PONOSELZSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@]1(C)C(=O)O)O)C NPC258231 Boydone B (4R,5S)-2-[(2S)-butan-2-yl]-5-ethyl-4-hydroxy-3-methoxy-5-methylcyclopent-2-en-1-one CHEMBL2417570 73346125 UNPD223671 NPC258231 C13H22O3 226.16 -0.5251 2.56 2.161 3 1 46.53 10 1 16 0 InChI=1S/C13H22O3/c1-6-8(3)9-10(16-5)12(15)13(4,7-2)11(9)14/h8,12,15H,6-7H2,1-5H3/t8-,12-,13+/m0/s1 UOZDDNRMIPAGFH-AQUOVQTQSA-N CC[C@@H](C1=C(OC)[C@@H]([C@](C1=O)(C)CC)O)C NPC81679 Brandisianin B (8R)-5-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-4-one CHEMBL251258 24763481 UNPD126123 NPC81679 C22H20O7 396.12 -0.6791 3.11 1.549 1 2 94.45 9 4 29 0 InChI=1S/C22H20O7/c1-10(2)16-6-12-18(29-16)8-15(24)20-21(25)13(9-28-22(12)20)11-5-19(27-4)14(23)7-17(11)26-3/h5,7-9,16,23-24H,1,6H2,2-4H3/t16-/m1/s1 VIMHZMOJYABXJB-MRXNPFEDSA-N COc1cc(O)c(cc1c1coc2c(c1=O)c(O)cc1c2C[C@@H](O1)C(=C)C)OC NPC130589 Brandisianin C 5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL403122 24763482 UNPD125177 NPC130589 C22H22O7 398.14 -0.2738 3.11 2.094 1 3 105.45 12 3 29 0 InChI=1S/C22H22O7/c1-11(2)5-6-12-15(23)8-17(25)20-21(26)14(10-29-22(12)20)13-7-19(28-4)16(24)9-18(13)27-3/h5,7-10,23-25H,6H2,1-4H3 NIJHLDLKJBWHOF-UHFFFAOYSA-N COc1cc(O)c(cc1c1coc2c(c1=O)c(O)cc(c2CC=C(C)C)O)OC NPC78103 Brandisianin E 5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]chromen-4-one CHEMBL250889 24763560 UNPD153479 NPC78103 C22H22O8 414.13 -1.3645 3 0.213 2 4 125.68 13 3 30 0 InChI=1S/C22H22O8/c1-11(9-23)4-5-12-15(24)7-17(26)20-21(27)14(10-30-22(12)20)13-6-19(29-3)16(25)8-18(13)28-2/h4,6-8,10,23-26H,5,9H2,1-3H3/b11-4+ NQIJCWMTBNAWNQ-NYYWCZLTSA-N OC/C(=C/Cc1c(O)cc(c2c1occ(c2=O)c1cc(OC)c(cc1OC)O)O)/C NPC167517 Braylin 6-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one CHEMBL529210 618370 ZINC000013379108 2599 NPC167517 C15H14O4 258.09 1.126 2.67 2.488 1 0 44.76 4 3 19 0 InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3 UOFNVZWWIXXTMZ-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2 NPC94994 Brazilane (6aR,11bR)-6,6a,7,11b-tetrahydroindeno[2,1-c]chromene-3,9,10-triol CHEMBL2207723 15299271 UNPD217963 NPC94994 C16H14O4 270.09 -1.5098 2.78 1.947 0 3 69.92 3 4 20 0 InChI=1S/C16H14O4/c17-10-1-2-11-15(5-10)20-7-9-3-8-4-13(18)14(19)6-12(8)16(9)11/h1-2,4-6,9,16-19H,3,7H2/t9-,16-/m0/s1 ZWERDMHQFRTYIN-FVMDXXJSSA-N Oc1ccc2c(c1)OC[C@H]1[C@@H]2c2cc(O)c(cc2C1)O NPC476420 Brazilein CHEMBL598750 NPC476420 C16H12O5 284.07 -1.1438 2.67 0.153 3 3 86.99 3 4 21 0 InChI=1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,17,19-20H,6-7H2 MLWIYODOURBGPI-UHFFFAOYSA-N Oc1ccc2c(c1)OCC1(C2=C2C=C(O)C(=O)C=C2C1)O NPC155392 Brazilin (6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,6a,9,10-tetrol CHEMBL598951 73384 ZINC000000899553 NPC155392 C16H14O5 286.08 -1.9489 2.67 1.037 1 4 90.15 4 4 21 0 InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2/t15-,16+/m0/s1 UWHUTZOCTZJUKC-JKSUJKDBSA-N Oc1ccc2c(c1)OC[C@]1([C@@H]2c2cc(O)c(cc2C1)O)O NPC327204 Brevipolide A [1-[(1S,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1085179 44178664 NPC327204 C23H24O8 428.15 -0.6047 3.11 2.821 7 1 116.2 13 3 31 0 InChI=1S/C23H24O8/c1-13(29-21(27)11-8-15-6-9-16(25)10-7-15)22(28)17-12-18(17)23(30-14(2)24)19-4-3-5-20(26)31-19/h3,5-11,13,17-19,23,25H,4,12H2,1-2H3/b11-8+/t13?,17-,18-,19+,23-/m0/s1 HEYOPWSFHOXZQH-ZEEHAMELSA-N O=C(OC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]1CC=CC(=O)O1)OC(=O)C)C)/C=C/c1ccc(cc1)O NPC323379 Brevipolide B [1-[(1S,2S)-2-[(S)-acetyloxy-[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]cyclopropyl]-1-oxopropan-2-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1088630 44178755 NPC323379 C23H24O8 428.15 -0.6047 3.11 2.821 7 1 116.2 13 3 31 0 InChI=1S/C23H24O8/c1-13(29-21(27)11-8-15-6-9-16(25)10-7-15)22(28)17-12-18(17)23(30-14(2)24)19-4-3-5-20(26)31-19/h3,5-11,13,17-19,23,25H,4,12H2,1-2H3/b11-8-/t13?,17-,18-,19+,23-/m0/s1 HEYOPWSFHOXZQH-SOBDBXMASA-N O=C(OC(C(=O)[C@H]1C[C@@H]1[C@@H]([C@H]1CC=CC(=O)O1)OC(=O)C)C)/C=C\c1ccc(cc1)O NPC263212 Brevitaxin CHEMBL485660 10074772 UNPD17300 NPC263212 C30H30O7 502.2 0.3885 3.99 3.477 3 2 102.29 11 5 37 0 InChI=1S/C30H30O7/c1-15(2)18-12-19-20(10-16-7-9-26(34)30(3,4)21(16)13-23(19)33)29-28(18)37-27(25(14-31)36-29)17-6-8-22(32)24(11-17)35-5/h6-13,15,25,27,31-32H,14H2,1-5H3/t25-,27-/m0/s1 STCQKVIMCUPRKK-BDYUSTAISA-N OC[C@@H]1Oc2c(O[C@H]1c1ccc(c(c1)OC)O)c(cc1c2cc2C=CC(=O)C(c2cc1=O)(C)C)C(C)C NPC328737 Breynceanothanolic Acid CHEMBL1782589 53355687 NPC328737 C29H40O5 468.29 1.7881 4.1 4.907 5 1 76.13 8 7 34 0 InChI=1S/C29H40O5/c1-16(2)18-7-9-25(21(30)31)12-13-26-19(20(18)25)8-10-28(33-22(26)32)24(26,6)11-14-27-23(4,5)15-17(3)29(27,28)34-27/h17-20H,1,7-15H2,2-6H3,(H,30,31)/t17-,18-,19+,20+,24-,25-,26+,27+,28+,29-/m0/s1 SNCMVKNGLNUISS-GCWSBASFSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@]34[C@@]([C@@]1(CC2)C(=O)O3)(C)CC[C@@]12[C@@]4(O1)[C@@H](C)CC2(C)C)C(=O)O NPC54016 Bromo Acetone 1-bromopropan-2-one CHEMBL1085947 11715 UNPD181580 NPC54016 C3H5BrO 135.95 0.4331 1.57 0.76 1 0 17.07 3 0 5 0 InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3 VQFAIAKCILWQPZ-UHFFFAOYSA-N CC(=O)CBr NPC189130 Broussoaurone A (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-one CHEMBL463019 15298907 UNPD4600 NPC189130 C20H18O5 338.12 0.0996 3.11 3.799 1 3 86.99 8 3 25 0 InChI=1S/C20H18O5/c1-11(2)3-5-13-9-14-18(10-16(13)22)25-19(20(14)24)8-12-4-6-15(21)17(23)7-12/h3-4,6-10,21-23H,5H2,1-2H3/b19-8- NYCBUBKYUALZIH-UWVJOHFNSA-N CC(=CCc1cc2c(cc1O)O/C(=C\c1ccc(c(c1)O)O)/C2=O)C NPC194764 Broussochalcone A (E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL115452 6438825 UNPD38125 2629 NPC194764 C20H20O5 340.13 0.1335 3.11 3.489 1 4 97.99 11 2 25 0 InChI=1S/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+ FEALTYYKRMRXTG-QPJJXVBHSA-N CC(=CCc1cc(C(=O)/C=C/c2ccc(c(c2)O)O)c(cc1O)O)C NPC30501 Broussochalcone B (E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL464428 6450879 ZINC000005854640 2630 NPC30501 C20H20O4 324.14 0.5938 3.22 4.234 1 3 77.76 10 2 24 0 InChI=1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+ BLZGPHNVMRXDCB-UXBLZVDNSA-N CC(=CCc1cc(C(=O)/C=C/c2ccc(cc2)O)c(cc1O)O)C NPC474397 Broussoflavan A 6-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromene-3,4,8-triol CHEMBL466162 44257178 NPC474397 C25H30O6 426.2 -0.0547 3.55 3.4 2 4 99.38 11 4 31 0 InChI=1S/C25H30O6/c1-13(2)5-9-16-17(19-10-7-14-6-8-15(26)11-20(14)30-19)12-18-22(28)24(29)25(3,4)31-23(18)21(16)27/h5-6,8,11-12,19,22,24,26-29H,7,9-10H2,1-4H3/t19-,22?,24?/m0/s1 YJRPYTOREHMPPM-HRRASNIPSA-N CC(=CCc1c(cc2c(c1O)OC(C(C2O)O)(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C NPC475799 Broussoflavonol E 2-[4,5-dihydroxy-2,3-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL516319 10368916 NPC475799 C30H34O7 506.23 2.831 3.99 6.002 2 5 127.45 18 3 37 1 InChI=1S/C30H34O7/c1-15(2)7-10-18-19(11-8-16(3)4)26(34)24(33)13-21(18)30-28(36)27(35)25-23(32)14-22(31)20(29(25)37-30)12-9-17(5)6/h7-9,13-14,31-34,36H,10-12H2,1-6H3 XYNNBNIJZARIJF-UHFFFAOYSA-N CC(=CCc1c(CC=C(C)C)c(O)c(cc1c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O)O)C NPC293053 Broussoflavonol F 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL464007 9866908 ZINC000014727564 2635 NPC293053 C25H26O6 422.17 1.4139 3.55 4.855 2 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)24-23(30)22(29)21-20(28)12-19(27)17(25(21)31-24)9-6-14(3)4/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3 KNMMNUQOUANAJS-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O)C NPC229147 Broussonin A 2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol CHEMBL465879 5315502 ZINC000013341109 2647 NPC229147 C16H18O3 258.13 -1.1356 2.89 4.097 0 2 49.69 8 2 19 0 InChI=1S/C16H18O3/c1-19-15-10-7-13(16(18)11-15)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3 MSNVBURPCQDLEP-UHFFFAOYSA-N COc1ccc(c(c1)O)CCCc1ccc(cc1)O NPC61885 Broussonin C 4-[3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propyl]benzene-1,3-diol CHEMBL468906 442289 ZINC000000898642 NPC61885 C20H24O3 312.17 0.3333 3.33 5.048 0 3 60.69 11 2 23 1 InChI=1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3 CMOZGCJOTGLPKO-UHFFFAOYSA-N CC(=CCc1cc(CCCc2ccc(cc2O)O)ccc1O)C NPC265557 Bruceantin CHEMBL509895 5281304 ZINC000030726685 NPC265557 C28H36O11 548.23 -0.4629 3.33 1.867 11 3 165.89 15 5 39 1 InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1 IRQXZTBHNKVIRL-GOTQHHPNSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)/C=C(/C(C)C)\C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O NPC16081 Bruceine A CHEMBL250451 160006 ZINC000028969955 2664 NPC16081 C26H34O11 522.21 -1.2356 3.11 1.351 11 3 165.89 14 5 37 1 InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h10,12,14,17-21,29-31H,6-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 LPZSTPCYWWRQFU-VILODJCFSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O NPC143268 Bruceine B CHEMBL140809 161496 ZINC000027523120 NPC143268 C23H28O11 480.16 -1.8334 2.78 0.021 11 3 165.89 11 5 34 1 InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1 YDWODLQEUPYKGJ-LZFWDZGBSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O NPC97908 Bruceine D CHEMBL477693 122784 NPC97908 C20H26O9 410.16 -2.6909 2.67 -0.922 9 5 153.75 8 5 29 0 InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18-,19+,20+/m0/s1 JBDMZGKDLMGOFR-DFEKUIMESA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@H](O)[C@@H]([C@@]3(OC4)C)O)O)O)C)O NPC176513 Bruceine E CHEMBL2037038 5315510 ZINC000070457484 NPC176513 C20H28O9 412.17 -2.7244 2.67 -0.915 9 6 156.91 9 5 29 1 InChI=1S/C20H28O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8-15,21-25,27H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20+/m0/s1 ZBXITHPYBBXZRG-QYUWQHSUSA-N O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@H](O)[C@@]3([C@]4([C@@]1([C@@H](C2)OC(=O)[C@@H]4O)CO3)O)C NPC287343 Bruceine H CHEMBL2037039 10320238 ZINC000070457347 2672 NPC287343 C20H26O10 426.15 -3.5791 2.56 -1.196 10 6 173.98 9 5 30 1 InChI=1S/C20H26O10/c1-7-3-9(22)13(24)17(2)8(7)4-10-18-6-29-19(5-21,14(25)11(23)12(17)18)20(18,28)15(26)16(27)30-10/h3,8,10-15,21,23-26,28H,4-6H2,1-2H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20-/m0/s1 QXKKRGMRXXMDDP-JVDXBALSSA-N OC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C NPC45218 Bruceolide CHEMBL140588 99531 ZINC000027522274 NPC45218 C21H26O10 438.15 -2.2125 2.67 -0.29 10 4 159.82 9 5 31 0 InChI=1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14+,15+,16-,19-,20+,21-/m0/s1 YLWQKYSDNGHLAO-PWRINDRCSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O NPC190065 Bruceoside A CHEMBL504960 441789 UNPD40001 NPC190065 C32H42O16 682.25 -2.5745 3.22 -0.588 16 6 245.04 19 6 48 2 InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1 AKSGLPBROCFVSE-TUHDNREHSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC295220 Bruceoside E CHEMBL450651 11765029 24828 NPC295220 C31H42O16 670.25 -3.6673 3.11 -0.457 16 7 256.04 19 6 47 2 InChI=1S/C31H42O16/c1-10(2)5-16(33)47-22-24-30-9-43-31(24,28(41)42)25(39)21(38)23(30)29(4)7-13(17(34)11(3)12(29)6-15(30)46-26(22)40)44-27-20(37)19(36)18(35)14(8-32)45-27/h7,10-12,14-15,18-25,27,32,35-39H,5-6,8-9H2,1-4H3,(H,41,42)/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,29-,30+,31+/m0/s1 QBIRRDDMFSFVGM-SJULGOEYSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)CC(C)C)(OC4)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC262813 Bruceoside-B CHEMBL2367701 73351376 UNPD192877 NPC262813 C32H42O16 682.25 -2.4847 3.22 -0.836 16 6 245.04 19 6 48 2 InChI=1S/C32H42O16/c1-11(2)6-17(35)47-23-25-31-10-44-32(25,29(42)43-5)26(40)21(39)24(31)30(4)8-14(34)22(12(3)13(30)7-16(31)46-27(23)41)48-28-20(38)19(37)18(36)15(9-33)45-28/h6,13,15-16,18-21,23-26,28,33,36-40H,7-10H2,1-5H3/t13-,15+,16+,18+,19-,20+,21+,23+,24+,25+,26-,28-,30-,31+,32+/m0/s1 JMEAKUYWADWLJX-VIQPZYPASA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C=C(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC159815 Brucine (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one CHEMBL501756 442021 ZINC000001069090 NPC159815 C23H26N2O4 394.19 -0.8877 3.33 0.632 4 0 51.24 4 7 29 0 InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 RRKTZKIUPZVBMF-IBTVXLQLSA-N COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2 NPC119036 Bruguierin A [(1R,3S,5S,8R,9S,10R,13R,14R,17S)-1-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate CHEMBL504631 11513260 UNPD1665 NPC119036 C48H86O4 726.65 -1.1366 6.3 17.702 4 2 66.76 33 4 52 2 InChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-43(50)52-42-35-41(49)48(9)39(44(42,4)5)31-34-46(7)40(48)29-28-37-38(30-33-45(37,46)6)47(8,51)32-25-26-36(2)3/h26,37-42,49,51H,10-25,27-35H2,1-9H3/t37-,38+,39+,40+,41-,42+,45-,46-,47+,48+/m1/s1 BCRQTNOYBAWCDF-XRYSTRTLSA-N CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)C)C NPC279974 Bruguierin B [(3S,5R,8R,9R,10S,11R,13R,14R,17S)-11-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate CHEMBL447269 11657758 UNPD176410 NPC279974 C48H86O4 726.65 -1.3298 6.3 17.28 4 2 66.76 33 4 52 2 InChI=1S/C48H86O4/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-42(50)52-41-30-32-45(6)40(44(41,4)5)29-34-47(8)43(45)39(49)35-38-37(28-33-46(38,47)7)48(9,51)31-25-26-36(2)3/h26,37-41,43,49,51H,10-25,27-35H2,1-9H3/t37-,38+,39+,40-,41-,43+,45-,46+,47+,48-/m0/s1 BKABTFBEUWNOKF-MVGNDMLNSA-N CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2[C@H](O)C[C@H]2[C@@]1(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)C)C NPC222153 Bruguierin C [(1R,3S,5S,8R,9S,10R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-1-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate CHEMBL503931 11629176 UNPD124398 NPC222153 C48H86O6 758.64 -2.1235 6.08 16.298 6 3 96.22 35 4 54 2 InChI=1S/C48H86O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-42(50)53-41-35-40(49)48(9)38(44(41,4)5)30-34-46(7)39(48)28-27-36-37(29-33-45(36,46)6)47(8,51)32-25-31-43(2,3)54-52/h25,31,36-41,49,51-52H,10-24,26-30,32-35H2,1-9H3/b31-25+/t36-,37+,38+,39+,40-,41+,45-,46-,47+,48+/m1/s1 PNIOLRUIMUJAKL-MZOLOXAHSA-N CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@](C/C=C/C(OO)(C)C)(O)C)C)C NPC202651 Bruguiesulfurol (4R)-1,1-dioxodithiolan-4-ol CHEMBL2419097 11513780 UNPD59154 NPC202651 C3H6O3S2 153.98 -0.3221 1.24 -0.667 3 1 88.05 1 1 8 0 InChI=1S/C3H6O3S2/c4-3-1-7-8(5,6)2-3/h3-4H,1-2H2/t3-/m1/s1 NGIJTYOKLKCHNE-GSVOUGTGSA-N O[C@@H]1CSS(=O)(=O)C1 NPC18945 Brusatol CHEMBL450464 12302104 UNPD89796 2684 NPC18945 C26H32O11 520.19 -0.3938 3.11 0.899 11 3 165.89 13 5 37 1 InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26+/m0/s1 ZZZYHIMVKOHVIH-MWFXHRFLSA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O NPC110494 Buddlejasaponin Iv CHEMBL510087 153940 ZINC000255220094 NPC110494 C48H78O18 942.52 -4.1031 4.76 2.846 18 11 287.14 27 9 66 2 InChI=1S/C48H78O18/c1-22-30(53)37(65-39-35(58)33(56)31(54)23(18-49)62-39)38(66-40-36(59)34(57)32(55)24(19-50)63-40)41(61-22)64-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-60-48)28(52)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,43+,44+,45-,46+,47-,48+/m1/s1 IRJDRINEGANBIK-ARKKLDSOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC39409 Buellin methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate CHEMBL1079644 44614015 UNPD56950 NPC39409 C18H17Cl3O6 434.01 2.8101 2.45 3.457 2 1 74.22 15 2 27 0 InChI=1S/C18H17Cl3O6/c1-7-11(18(23)26-5)9(6-10(24-3)12(7)19)27-16-8(2)13(20)17(25-4)14(21)15(16)22/h6,22H,1-5H3 OYHGZQVOFWBBGE-UHFFFAOYSA-N COc1c(Cl)c(C)c(c(c1Cl)O)Oc1cc(OC)c(c(c1C(=O)OC)C)Cl NPC171014 Bufalin 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one CHEMBL399680 9547215 ZINC000004215121 NPC171014 C24H34O4 386.25 -0.0973 3.66 4.125 4 2 66.76 5 5 28 0 InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1 QEEBRPGZBVVINN-BMPKRDENSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C NPC16270 Bufalin-3-Hemisuberate 8-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoic acid CHEMBL2069056 67050194 UNPD16001 NPC16270 C32H46O7 542.32 -1.0503 4.21 6.089 7 2 110.13 14 5 39 1 InChI=1S/C32H46O7/c1-30-16-13-23(39-29(36)8-6-4-3-5-7-27(33)34)19-22(30)10-11-26-25(30)14-17-31(2)24(15-18-32(26,31)37)21-9-12-28(35)38-20-21/h9,12,20,22-26,37H,3-8,10-11,13-19H2,1-2H3,(H,33,34)/t22-,23+,24-,25+,26-,30+,31-,32+/m1/s1 RMMRFKRTCRMYRY-IHSZOXLFSA-N OC(=O)CCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C NPC146786 Bufarenogin 5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one CHEMBL2385665 167607 ZINC000006067659 NPC146786 C24H32O6 416.22 -1.4069 3.44 1.925 6 3 104.06 6 5 30 0 InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21-,22+,23+,24+/m1/s1 SOGONHOGEFLVPE-PUVOGLICSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C NPC156704 Bufobutanoic Acid 4-[2-(5-hydroxy-1H-indol-3-yl)ethylamino]-4-oxobutanoic acid CHEMBL1760552 10612485 UNPD163940 NPC156704 C14H16N2O4 276.11 -1.0895 2.34 0.611 5 4 105.91 9 2 20 0 InChI=1S/C14H16N2O4/c17-10-1-2-12-11(7-10)9(8-16-12)5-6-15-13(18)3-4-14(19)20/h1-2,7-8,16-17H,3-6H2,(H,15,18)(H,19,20) HGOQFBPGMIWJLR-UHFFFAOYSA-N OC(=O)CCC(=NCCc1c[nH]c2c1cc(O)cc2)O NPC79298 Bufogenin CHEMBL250172 6917974 ZINC000004212221 18622 NPC79298 C24H32O4 384.23 -0.0971 3.66 4.113 4 1 59.06 4 6 28 0 InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1 ATLJNLYIJOCWJE-CWMZOUAVSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C NPC75389 Bufotalin [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate CHEMBL463064 12302120 ZINC000027631123 2722 NPC75389 C26H36O6 444.25 -0.4845 3.66 3.835 6 2 93.06 8 5 32 0 InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1 VOZHMAYHYHEWBW-NVOOAVKYSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C NPC171171 Bufotenine 3-[2-(dimethylamino)ethyl]-1H-indol-5-ol CHEMBL416526 10257 UNPD149583 NPC171171 C12H16N2O 204.13 -0.3957 2.45 1.176 2 2 39.26 6 2 15 0 InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3 VTTONGPRPXSUTJ-UHFFFAOYSA-N CN(CCc1c[nH]c2c1cc(O)cc2)C NPC292809 Bullanin (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one CHEMBL145449 127149 ZINC000036242692 NPC292809 C37H66O6 606.49 -8.1475 4.87 11.451 6 2 85.22 29 3 43 2 InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31-,32+,33+,34+,35+,36+/m0/s1 URLVCROWVOSNPT-HJPPHTJLSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O NPC242364 Bullatacin 4-[(12R)-2,12-dihydroxy-12-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one CHEMBL1159657 46905041 2735 NPC242364 C36H64O7 608.47 -8.0822 4.65 9.219 7 3 105.45 29 3 43 2 InChI=1S/C36H64O7/c1-3-4-5-6-7-10-13-16-19-30(38)32-21-23-34(42-32)35-24-22-33(43-35)31(39)20-17-14-11-8-9-12-15-18-29(37)26-28-25-27(2)41-36(28)40/h25,27,29-35,37-39H,3-24,26H2,1-2H3/t27?,29?,30-,31-,32+,33+,34+,35+/m1/s1 PJQMINRIJUCTIZ-FKONRUPGSA-N CCCCCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@@H]1CC[C@H](O1)[C@@H](CCCCCCCCCC(CC1=CC(OC1=O)C)O)O)O NPC244296 Bunkankasaponin A (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-10-[(2S,3R,4R,5S,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL2058434 70692695 UNPD138305 NPC244296 C57H88O24 1156.57 -3.0465 5.09 3.555 24 11 373.88 39 8 81 3 InChI=1S/C57H88O24/c1-12-24(2)48(72)78-42-40(69)50(73-25(3)41(42)74-26(4)61)81-45-46(75-27(5)62)57(23-60)29(19-52(45,6)7)28-13-14-32-53(8)17-16-34(54(9,22-59)31(53)15-18-55(32,10)56(28,11)20-33(57)63)77-51-44(38(67)37(66)43(79-51)47(70)71)80-49-39(68)36(65)35(64)30(21-58)76-49/h12-13,25,29-46,49-51,58-60,63-69H,14-23H2,1-11H3,(H,70,71)/b24-12-/t25-,29+,30-,31-,32-,33-,34+,35-,36+,37+,38+,39-,40-,41+,42-,43+,44-,45+,46+,49+,50+,51-,53+,54-,55-,56-,57+/m1/s1 KKSVHDHHMVUZCB-AMINRDCGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)OC(=O)/C(=C\C)/C)OC(=O)C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC82380 Bunkankasaponin B (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL2058435 70692696 UNPD36197 39135 NPC82380 C60H92O24 1196.6 -1.7027 5.42 4.552 24 11 373.88 41 8 84 3 InChI=1S/C60H92O24/c1-13-26(3)50(74)80-43-28(5)76-53(42(71)44(43)81-51(75)27(4)14-2)84-47-48(77-29(6)64)60(25-63)31(21-55(47,7)8)30-15-16-34-56(9)19-18-36(57(10,24-62)33(56)17-20-58(34,11)59(30,12)22-35(60)65)79-54-46(40(69)39(68)45(82-54)49(72)73)83-52-41(70)38(67)37(66)32(23-61)78-52/h13-15,28,31-48,52-54,61-63,65-71H,16-25H2,1-12H3,(H,72,73)/b26-13-,27-14-/t28-,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,52+,53+,54-,56+,57-,58-,59-,60+/m1/s1 YWRZZQBSAZIBEQ-LVBDLZJESA-N OC[C@]12[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H]([C@]3(C)CO)O[C@@H]3O[C@H](C(=O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@@H]2CC([C@H]([C@@H]1OC(=O)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)(C)C)C NPC141600 Bunkankasaponin C (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-[(2S,3R,4R,5S,6R)-5-acetyloxy-3-hydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL2058436 70686384 UNPD5116 NPC141600 C57H88O24 1156.57 -3.0465 5.09 3.126 24 11 373.88 39 8 81 3 InChI=1S/C57H88O24/c1-12-24(2)48(72)78-42-40(68)50(74-25(3)41(42)75-27(5)61)81-46-45(69)57(23-73-26(4)60)29(19-52(46,6)7)28-13-14-32-53(8)17-16-34(54(9,22-59)31(53)15-18-55(32,10)56(28,11)20-33(57)62)77-51-44(38(66)37(65)43(79-51)47(70)71)80-49-39(67)36(64)35(63)30(21-58)76-49/h12-13,25,29-46,49-51,58-59,62-69H,14-23H2,1-11H3,(H,70,71)/b24-12-/t25-,29+,30-,31-,32-,33-,34+,35-,36+,37+,38+,39-,40-,41+,42-,43+,44-,45+,46+,49+,50+,51-,53+,54-,55-,56-,57+/m1/s1 IVSFMFJFDSBDNT-AMINRDCGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)OC(=O)/C(=C\C)/C)OC(=O)C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC11577 Bunkankasaponin D (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL2058437 70682127 UNPD151958 39137 NPC11577 C60H92O24 1196.6 -1.7027 5.42 4.123 24 11 373.88 41 8 84 3 InChI=1S/C60H92O24/c1-13-26(3)50(74)80-43-28(5)77-53(42(70)44(43)81-51(75)27(4)14-2)84-48-47(71)60(25-76-29(6)63)31(21-55(48,7)8)30-15-16-34-56(9)19-18-36(57(10,24-62)33(56)17-20-58(34,11)59(30,12)22-35(60)64)79-54-46(40(68)39(67)45(82-54)49(72)73)83-52-41(69)38(66)37(65)32(23-61)78-52/h13-15,28,31-48,52-54,61-62,64-71H,16-25H2,1-12H3,(H,72,73)/b26-13-,27-14-/t28-,31+,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,52+,53+,54-,56+,57-,58-,59-,60+/m1/s1 ITXHQIBXMIMPJR-LVBDLZJESA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC470518 Bunkankasaponin F (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL2058433 66552846 NPC470518 C60H92O23 1180.6 -0.612 5.53 5.684 23 10 353.65 40 8 83 4 InChI=1S/C60H92O23/c1-14-26(3)50(73)79-43-28(5)75-53(42(70)44(43)80-51(74)27(4)15-2)83-47-48(76-29(6)63)60(25-62)31(22-55(47,7)8)30-16-17-34-57(11)20-19-36(56(9,10)33(57)18-21-58(34,12)59(30,13)23-35(60)64)78-54-46(40(68)39(67)45(81-54)49(71)72)82-52-41(69)38(66)37(65)32(24-61)77-52/h14-16,28,31-48,52-54,61-62,64-70H,17-25H2,1-13H3,(H,71,72)/b26-14-,27-15-/t28-,31+,32-,33+,34-,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,52+,53+,54-,57+,58-,59-,60+/m1/s1 HUGSFZKDDNLHSO-ODXRRWNRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)C[C@H]([C@@]3([C@H]4CC(C)(C)[C@H]([C@@H]3OC(=O)C)O[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O)OC(=O)/C(=C\C)/C)OC(=O)/C(=C\C)/C)CO)O)C)C)O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC75958 Buphanidrine CHEMBL2146603 338023 ZINC000005519015 2751 NPC75958 C18H21NO4 315.15 -0.4051 2.89 1.064 2 0 40.16 4 5 23 0 InChI=1S/C18H21NO4/c1-20-11-3-4-18-5-6-19(15(18)7-11)9-12-13(18)8-14-17(16(12)21-2)23-10-22-14/h3-4,8,11,15H,5-7,9-10H2,1-2H3/t11-,15+,18+/m0/s1 RNEXSBPDDRJJIY-BKGUAONASA-N CO[C@H]1C=C[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1OC NPC59408 Bupleurotoxin (2Z,8E,10E,14S)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol CHEMBL1092811 44613554 UNPD91425 2757 NPC59408 C17H22O2 258.16 1.0677 3.11 4.003 2 2 40.46 10 0 19 0 InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11-/t17-/m0/s1 UPXPHJXYZGEBCW-PFTJZPSUSA-N CCC[C@@H](CC/C=C/C=C/C#CC#C/C=C\CO)O NPC200237 Burrodin (3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione CHEMBL509159 177140 UNPD207740 NPC200237 C15H20O4 264.14 0.2727 2.67 0.669 4 1 63.6 3 3 19 0 InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1 HSNYUOAAQCCKRP-UGKIOTTESA-N C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]2([C@H]1[C@@H](O)CC2=O)C NPC192255 Burseran 5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole CHEMBL3582087 11101102 UNPD41892 2768 NPC192255 C22H26O6 386.17 -0.5588 3.22 3.247 1 0 55.38 10 4 28 0 InChI=1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1 VJMJISPSGHVBBU-IAGOWNOFSA-N COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC NPC214166 Burttinone (2S)-5,7-dihydroxy-2-[3-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL515837 42607959 ZINC000001660865 NPC214166 C26H30O6 438.2 1.0731 3.66 3.268 2 3 96.22 14 3 32 0 InChI=1S/C26H30O6/c1-15(2)6-7-16-10-18(11-17(25(16)31-5)8-9-26(3,4)30)22-14-21(29)24-20(28)12-19(27)13-23(24)32-22/h6,8-13,22,27-28,30H,7,14H2,1-5H3/b9-8+/t22-/m0/s1 BOBWTYODGOYWRC-UVIRAJKCSA-N COc1c(CC=C(C)C)cc(cc1/C=C/C(O)(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC227579 Burttinonedehydrate (2S)-5,7-dihydroxy-2-[4-methoxy-3-[(1E)-3-methylbuta-1,3-dienyl]-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one CHEMBL513969 12098451 UNPD146756 2774 NPC227579 C26H28O5 420.19 2.0932 3.77 4.653 1 2 75.99 12 3 31 0 InChI=1S/C26H28O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-8,10-13,23,27-28H,1,9,14H2,2-5H3/b8-6+/t23-/m0/s1 NCRSCUAICIRLHP-DRGXBFSJSA-N COc1c(CC=C(C)C)cc(cc1/C=C/C(=C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC169474 Bussealin A 3-[3-(3,5-dihydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,2-diol CHEMBL1631144 50900234 UNPD134666 NPC169474 C17H20O6 320.13 -2.108 2.67 1.945 0 4 99.38 12 2 23 0 InChI=1S/C17H20O6/c1-22-14-7-6-11(15(20)16(14)21)5-3-4-10-8-12(18)17(23-2)13(19)9-10/h6-9,18-21H,3-5H2,1-2H3 RBSLQVRZZJZYDP-UHFFFAOYSA-N COc1c(O)cc(cc1O)CCCc1ccc(c(c1O)O)OC NPC299221 Bussealin B 3-[3-(5-hydroxy-2,4-dimethoxyphenyl)propyl]-6-methoxybenzene-1,2-diol CHEMBL1631156 50900235 UNPD174600 NPC299221 C18H22O6 334.14 -1.6995 2.78 2.253 0 3 88.38 13 2 24 0 InChI=1S/C18H22O6/c1-22-14-8-7-11(17(20)18(14)21)5-4-6-12-9-13(19)16(24-3)10-15(12)23-2/h7-10,19-21H,4-6H2,1-3H3 MFDOSUHLWKCGJQ-UHFFFAOYSA-N COc1cc(OC)c(cc1CCCc1ccc(c(c1O)O)OC)O NPC324112 Bussealin C 3-[3-(3-hydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,2-diol CHEMBL1631157 50900236 NPC324112 C17H20O5 304.13 -1.6477 2.78 2.908 0 3 79.15 11 2 22 0 InChI=1S/C17H20O5/c1-21-14-8-6-11(10-13(14)18)4-3-5-12-7-9-15(22-2)17(20)16(12)19/h6-10,18-20H,3-5H2,1-2H3 XEIIFLOQVMORAW-UHFFFAOYSA-N COc1ccc(cc1O)CCCc1ccc(c(c1O)O)OC NPC234488 Bussealin D 3-methoxy-6-[3-(2,4,5-trimethoxyphenyl)propyl]benzene-1,2-diol CHEMBL1631158 50900322 UNPD121114 NPC234488 C19H24O6 348.16 -1.291 2.89 2.772 0 2 77.38 14 2 25 0 InChI=1S/C19H24O6/c1-22-14-9-8-12(18(20)19(14)21)6-5-7-13-10-16(24-3)17(25-4)11-15(13)23-2/h8-11,20-21H,5-7H2,1-4H3 JUBOCNOOUXAKKN-UHFFFAOYSA-N COc1cc(OC)c(cc1CCCc1ccc(c(c1O)O)OC)OC NPC247136 Bussealin E CHEMBL1631159 50900323 UNPD48211 NPC247136 C18H18O6 330.11 -1.3933 2.78 1.258 0 2 81.29 8 4 24 0 InChI=1S/C18H18O6/c1-21-14-10(19)7-8-5-4-6-9-12-11(8)15(14)24-16(12)18(23-3)17(22-2)13(9)20/h7,19-20H,4-6H2,1-3H3 FMAUKBYYDCNROF-UHFFFAOYSA-N COc1c(OC)c(O)c2c3c1oc1c3c(CCC2)cc(c1OC)O NPC94980 But-3-En-2-One but-3-en-2-one CHEMBL1600824 6570 ZINC000001680420 26850 NPC94980 C4H6O 70.04 0.3469 1.79 0.474 1 0 17.07 2 0 5 0 InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3 FUSUHKVFWTUUBE-UHFFFAOYSA-N CC(=O)C=C NPC37479 Butanal butanal CHEMBL1478334 261 UNPD26934 25147 NPC37479 C4H8O 72.06 -0.3943 1.79 1.156 1 0 17.07 3 0 5 0 InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 ZTQSAGDEMFDKMZ-UHFFFAOYSA-N CCCC=O NPC171188 Butanedione butane-2,3-dione CHEMBL365809 650 UNPD45978 40324 NPC171188 C4H6O2 86.04 -0.5078 1.68 -0.164 2 0 34.14 3 0 6 0 InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 QSJXEFYPDANLFS-UHFFFAOYSA-N CC(=O)C(=O)C NPC149209 Butanoic Acid butanoic acid CHEMBL14227 264 UNPD136414 NPC149209 C4H8O2 88.05 -0.4417 1.68 0.742 2 1 37.3 4 0 6 0 InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) FERIUCNNQQJTOY-UHFFFAOYSA-N CCCC(=O)O NPC299484 Butanol butan-2-ol CHEMBL45462 6568 36813 NPC299484 C4H10O 74.07 -0.6961 1.79 0.742 1 1 20.23 4 0 5 0 InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3 BTANRVKWQNVYAZ-UHFFFAOYSA-N CCC(O)C NPC211453 Butanone butan-2-one CHEMBL15849 6569 UNPD78299 37785 NPC211453 C4H8O 72.06 -0.1678 1.79 0.438 1 0 17.07 3 0 5 0 InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 ZWEHNKRNPOVVGH-UHFFFAOYSA-N CCC(=O)C NPC26697 Butein (E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL128000 5281222 ZINC000012428433 NPC26697 C15H12O5 272.07 -1.7439 2.56 2.019 1 4 97.99 7 2 20 0 InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ AYMYWHCQALZEGT-ORCRQEGFSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O NPC311343 Butenone (E)-4-phenylbut-3-en-2-one CHEMBL73639 637759 UNPD96428 40874 NPC311343 C10H10O 146.07 0.1072 2.45 4.166 1 0 17.07 3 1 11 0 InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+ BWHOZHOGCMHOBV-BQYQJAHWSA-N CC(=O)/C=C/c1ccccc1 NPC1612 Butin (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one CHEMBL451168 92775 ZINC000004098238 33752 NPC1612 C15H12O5 272.07 -1.8144 2.56 1.326 1 3 86.99 4 3 20 0 InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1 MJBPUQUGJNAPAZ-AWEZNQCLSA-N Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccc(c(c1)O)O NPC128335 Butoxyethanol 2-butoxyethanol CHEMBL284588 8133 33652 NPC128335 C6H14O2 118.1 -1.1043 1.9 0.661 2 1 29.46 7 0 8 0 InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3 POAOYUHQDCAZBD-UHFFFAOYSA-N CCCCOCCO NPC161768 Butyl 2-(2,4-Dichlorophenoxy)Acetate butyl 2-(2,4-dichlorophenoxy)acetate CHEMBL1446511 7206 NPC161768 C12H14Cl2O3 276.03 0.5285 2.23 3.597 2 0 35.53 10 1 17 0 InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3 UQMRAFJOBWOFNS-UHFFFAOYSA-N CCCCOC(=O)COc1ccc(cc1Cl)Cl NPC294703 Butyl Alcohol butan-1-ol CHEMBL14245 263 UNPD166090 26829 NPC294703 C4H10O 74.07 -0.9734 1.79 0.851 1 1 20.23 4 0 5 0 InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 LRHPLDYGYMQRHN-UHFFFAOYSA-N CCCCO NPC275627 Butylated Hydroxyanisole 2-tert-butyl-4-methoxyphenol CHEMBL192451 8456 NPC275627 C11H16O2 180.12 1.0441 2.45 3.184 0 1 29.46 7 1 13 0 InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3 MRBKEAMVRSLQPH-UHFFFAOYSA-N COc1ccc(c(c1)C(C)(C)C)O NPC144682 Butylated Hydroxytoluene 2,6-ditert-butyl-4-methylphenol CHEMBL146 31404 ZINC000001481993 40592 NPC144682 C15H24O 220.18 3.2941 3 5.957 0 1 20.23 10 1 16 1 InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 NLZUEZXRPGMBCV-UHFFFAOYSA-N Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C NPC328824 Buxalongifolamidine CHEMBL1651040 53324854 NPC328824 C35H50N2O5 578.37 0.9504 4.54 6.404 7 3 102.59 17 5 42 1 InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40)/t22-,26+,27+,28-,29-,30-,32-,33+,34-,35-/m0/s1 SQULXMOMDPJQNT-QCFSPYGNSA-N OC[C@]1(C)[C@H](C=C[C@]2([C@H]1CC[C@@H]1C(=CC[C@]3([C@@]1(C)C[C@H]([C@@H]3[C@@H](N(C)C)C)OC(=O)C)C)C2)O)N=C(c1ccccc1)O NPC272732 Buxaminol A CHEMBL1651046 53324855 UNPD65427 NPC272732 C28H48N2O 428.38 1.9797 4.21 5.599 3 1 26.71 13 4 31 1 InChI=1S/C28H48N2O/c1-18(29(6)7)25-23(31)17-28(5)22-12-11-21-19(16-20(22)14-15-27(25,28)4)10-13-24(30(8)9)26(21,2)3/h14,16,18,21-25,31H,10-13,15,17H2,1-9H3/t18-,21+,22+,23+,24-,25-,27+,28-/m0/s1 MALAIGCWTXNVKA-DVSVOVCNSA-N CN([C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2C(=C1)CC[C@@H](C2(C)C)N(C)C)C)C)C NPC118275 Buxaminol C CHEMBL1651038 10811757 UNPD189391 NPC118275 C27H46N2O 414.36 1.4438 4.1 5.36 3 2 35.5 12 4 30 1 InChI=1S/C27H46N2O/c1-17(29(7)8)24-22(30)16-27(5)21-11-10-20-18(9-12-23(28-6)25(20,2)3)15-19(21)13-14-26(24,27)4/h13,15,17,20-24,28,30H,9-12,14,16H2,1-8H3/t17-,20+,21+,22+,23-,24-,26+,27-/m0/s1 UFOMWAWIEKKLJS-KBVVDYDXSA-N CN[C@H]1CCC2=CC3=CC[C@]4([C@@]([C@@H]3CC[C@H]2C1(C)C)(C)C[C@H]([C@@H]4[C@@H](N(C)C)C)O)C NPC224165 Byakangelicin 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one CHEMBL508648 10211 ZINC000000898098 30700 NPC224165 C17H18O7 334.11 -0.4553 2.56 0.742 3 2 98.36 10 3 24 0 InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3/t11-/m1/s1 PKRPFNXROFUNDE-LLVKDONJSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OC[C@H](C(O)(C)C)O NPC228842 Caesaldekarin C [(4S,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl] acetate CHEMBL2381690 73356480 UNPD221289 NPC228842 C21H30O4 346.21 -0.1571 3.33 4.274 3 1 59.67 7 4 25 0 InChI=1S/C21H30O4/c1-13-15-6-10-21(23)19(3,8-5-9-20(21,4)25-14(2)22)17(15)12-18-16(13)7-11-24-18/h7,11,13,15,17,23H,5-6,8-10,12H2,1-4H3/t13-,15+,17+,19-,20+,21+/m1/s1 BDKARMILWOSVNF-ISBFPKGDSA-N CC(=O)O[C@@]1(C)CCC[C@]2([C@@]1(O)CC[C@@H]1[C@@H]2Cc2c([C@@H]1C)cco2)C NPC123153 Caesaldekarine [(1S,3R,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] acetate CHEMBL456938 10597887 ZINC000039063841 2862 NPC123153 C24H30O6 414.2 0.6959 3.44 4.136 5 1 85.97 11 4 30 0 InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21+,23+,24-/m1/s1 VVJWDPJDEOTQOZ-AWAHEQQVSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@]2([C@@]1(C)c1cc3occc3c(c1CC2)C)O)(C)C NPC104736 Caesalmin B CHEMBL457149 12037261 ZINC000040379846 2864 NPC104736 C22H28O6 388.19 -0.3787 3.22 2.672 5 1 85.97 7 5 28 0 InChI=1S/C22H28O6/c1-11(23)27-16-5-7-20(2,3)22(25)10-15-18-13(21(16,22)4)9-14-12(6-8-26-14)17(18)19(24)28-15/h6,8,13,15-18,25H,5,7,9-10H2,1-4H3/t13-,15-,16-,17+,18-,21-,22+/m0/s1 GXBMHMVGIRRPBD-XTVZKPICSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@H]3[C@@H]1[C@H](C2)OC3=O)O)(C)C NPC99772 Caesalpiniaphenol D 2-[(S)-(3,4-dihydroxyphenyl)-hydroxymethoxy]-4-hydroxybenzaldehyde CHEMBL2208386 71457913 UNPD221038 NPC99772 C14H12O6 276.06 -2.0555 2.34 1.283 2 4 107.22 8 2 20 0 InChI=1S/C14H12O6/c15-7-9-1-3-10(16)6-13(9)20-14(19)8-2-4-11(17)12(18)5-8/h1-7,14,16-19H/t14-/m0/s1 MHBAYVIIZSKIQY-AWEZNQCLSA-N O=Cc1ccc(cc1O[C@@H](c1ccc(c(c1)O)O)O)O NPC212257 Caesalpinin C [(1S,3R,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate CHEMBL465802 11165955 UNPD92138 NPC212257 C24H32O6 416.22 0.7528 3.44 3.704 5 1 85.97 10 4 30 0 InChI=1S/C24H32O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10,16,18,20-21,27H,1,7,9,11-12H2,2-6H3/t16-,18-,20+,21-,23-,24+/m0/s1 MYVHVFGKOZGBLW-RAMHWAOYSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=C)[C@@H]1CC2)O)(C)C NPC285567 Caesalpinin D CHEMBL517321 11419457 UNPD3863 NPC285567 C24H30O8 446.19 -0.7659 3.22 2.382 7 1 112.27 10 5 32 0 InChI=1S/C24H30O8/c1-11(25)30-16-6-8-22(3,4)24(28)20(31-12(2)26)19-18-14(23(16,24)5)10-15-13(7-9-29-15)17(18)21(27)32-19/h7,9,14,16-20,28H,6,8,10H2,1-5H3/t14-,16-,17+,18+,19+,20-,23-,24+/m0/s1 QAYOIGPJKWWLOT-WXRFRXGMSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3[C@@H]3[C@@H]1[C@H]([C@@H]2OC(=O)C)OC3=O)O)(C)C NPC68848 Caesalpinin E methyl (1S,4aR,5S,6aR,7S,11aS,11bS)-1,5-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate CHEMBL464355 11282647 UNPD88931 NPC68848 C25H34O8 462.23 -0.3576 3.33 2.913 7 1 112.27 13 4 33 0 InChI=1S/C25H34O8/c1-13(26)32-19-7-9-23(3,4)25(29)20(33-14(2)27)11-16-17(24(19,25)5)12-18-15(8-10-31-18)21(16)22(28)30-6/h8,10,16-17,19-21,29H,7,9,11-12H2,1-6H3/t16-,17+,19+,20+,21-,24+,25-/m1/s1 FSTCFKSVJSWZKZ-PPQOGKFUSA-N COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1C[C@H](OC(=O)C)[C@@]1([C@]2(C)[C@H](CCC1(C)C)OC(=O)C)O NPC287559 Caesalpinin F methyl (4aR,5S,6aR,7S,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate CHEMBL464356 11235450 UNPD49460 NPC287559 C23H30O7 418.2 -0.167 3.22 1.566 6 1 103.04 10 4 30 0 InChI=1S/C23H30O7/c1-12(24)30-18-10-14-15(11-16-13(7-9-29-16)19(14)20(26)28-5)22(4)17(25)6-8-21(2,3)23(18,22)27/h7,9,14-15,18-19,27H,6,8,10-11H2,1-5H3/t14-,15+,18+,19-,22+,23-/m1/s1 FGVVZVPAVGZHMX-SHLUOHGRSA-N COC(=O)[C@H]1[C@@H]2C[C@H](OC(=O)C)[C@@]3([C@]([C@H]2Cc2c1cco2)(C)C(=O)CCC3(C)C)O NPC83368 Caespitol (2R,3R,5R)-5-bromo-2-[(1S,3S,4S)-3-bromo-4-chloro-4-methylcyclohexyl]-2,6,6-trimethyloxan-3-ol CHEMBL500561 14314413 UNPD175711 NPC83368 C15H25Br2ClO2 429.99 2.8323 2.56 4.911 2 1 29.46 9 2 20 0 InChI=1S/C15H25Br2ClO2/c1-13(2)10(16)8-12(19)15(4,20-13)9-5-6-14(3,18)11(17)7-9/h9-12,19H,5-8H2,1-4H3/t9-,10+,11-,12+,14-,15+/m0/s1 ZAULPZAMCNCFDT-SYPGZIFDSA-N O[C@@H]1C[C@@H](Br)C(O[C@]1(C)[C@H]1CC[C@]([C@H](C1)Br)(C)Cl)(C)C NPC294902 Caffeic Acid (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid CHEMBL145 689043 UNPD121048 34600 NPC294902 C9H8O4 180.04 -0.7993 2.01 1.141 2 3 77.76 5 1 13 0 InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N OC(=O)/C=C/c1ccc(c(c1)O)O NPC147654 Caffeic Acid 3,4-Dihydroxyphenethyl Ester 2-(3,4-dihydroxyphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL1088583 637829 UNPD32884 21200 NPC147654 C17H16O6 316.09 -1.304 2.67 2.598 2 4 107.22 10 2 23 0 InChI=1S/C17H16O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-6,9-10,18-21H,7-8H2/b6-3+ CCHKZGVRIOKSEE-ZZXKWVIFSA-N O=C(/C=C/c1ccc(c(c1)O)O)OCCc1ccc(c(c1)O)O NPC186418 Caffeic Acid 4-O-Glucoside (E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid CHEMBL3092675 14825516 ZINC000013542696 NPC186418 C15H18O9 342.1 -2.5462 2.12 -0.396 7 6 156.91 11 2 24 1 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1 OHEYCHKLBCPRLZ-VHCZEJTMSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC283468 Caffeic Acid Phenethyl Amide (E)-3-(3,4-dihydroxyphenyl)-N-(2-phenylethyl)prop-2-enamide CHEMBL67498 11391937 UNPD13351 NPC283468 C17H17NO3 283.12 -0.5981 2.89 5.037 2 3 73.05 8 2 21 1 InChI=1S/C17H17NO3/c19-15-8-6-14(12-16(15)20)7-9-17(21)18-11-10-13-4-2-1-3-5-13/h1-9,12,19-20H,10-11H2,(H,18,21)/b9-7+ QOWABIXYAFJMQE-VQHVLOKHSA-N OC(=NCCc1ccccc1)/C=C/c1ccc(c(c1)O)O NPC263386 Caffeic Acid Phenethyl Ester 2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL319244 5281787 ZINC000000001083 33210 NPC263386 C17H16O4 284.1 -0.3834 2.89 5.15 2 2 66.76 8 2 21 1 InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ SWUARLUWKZWEBQ-VQHVLOKHSA-N O=C(/C=C/c1ccc(c(c1)O)O)OCCc1ccccc1 NPC256849 Caffeine 1,3,7-trimethylpurine-2,6-dione CHEMBL113 2519 ZINC000000001084 NPC256849 C8H10N4O2 194.08 -0.4311 1.68 -0.625 6 0 58.44 3 2 14 0 InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N Cn1cnc2c1c(=O)n(C)c(=O)n2C NPC251407 Caftaric Acid (2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid CHEMBL558557 6440397 UNPD43309 32311 NPC251407 C13H12O9 312.05 -1.9047 1.9 -0.277 7 5 161.59 12 1 22 0 InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1 SWGKAHCIOQPKFW-JTNORFRNSA-N O=C(O[C@H]([C@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC246948 Cajaflavanone (2S)-5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one CHEMBL557692 15224381 UNPD160676 NPC246948 C25H26O5 406.18 1.4311 3.66 3.767 1 2 75.99 9 4 30 0 InChI=1S/C25H26O5/c1-14(2)5-10-17-22(28)21-19(27)13-20(15-6-8-16(26)9-7-15)29-24(21)18-11-12-25(3,4)30-23(17)18/h5-9,11-12,20,26,28H,10,13H2,1-4H3/t20-/m0/s1 TXWYWZHIUMRYOS-FQEVSTJZSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)C[C@H](O2)c1ccc(cc1)O)C NPC159338 Calactin CHEMBL502127 441849 UNPD177025 2937 NPC159338 C29H40O9 532.27 -1.7372 3.66 1.844 9 3 131.75 7 7 38 0 InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23-,25+,26-,27-,28+,29+/m1/s1 OWPWFVVPBYFKBG-SXDHXEJRSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C NPC88668 Calactinicacid Methyl Ester methyl (2S,3R,5R)-2-[[(2R,3R,5S,8R,9S,10R,13R,14S,17R)-10-formyl-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate CHEMBL499114 44583861 UNPD112935 NPC88668 C30H42O10 562.28 -1.2828 3.66 1.103 10 3 148.82 12 6 40 0 InChI=1S/C30H42O10/c1-16-12-29(35,25(34)37-3)26(39-16)40-23-11-18-4-5-21-20(28(18,15-31)13-22(23)32)6-8-27(2)19(7-9-30(21,27)36)17-10-24(33)38-14-17/h10,15-16,18-23,26,32,35-36H,4-9,11-14H2,1-3H3/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+/m1/s1 QLQSCJSKNAYZGB-WOASZFFQSA-N COC(=O)[C@@]1(O)C[C@H](O[C@H]1O[C@@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C=O)CC[C@]1([C@]3(O)CC[C@@H]1C1=CC(=O)OC1)C)C NPC1220 Calanolide C CHEMBL263086 454257 UNPD82570 NPC1220 C22H26O5 370.18 0.2774 3.33 3.505 2 1 64.99 8 4 27 0 InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12+,18-/m0/s1 NIDRYBLTWYFCFV-IUUKEHGRSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@H]([C@H](O1)C)C NPC177995 Calanolide E2 5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-one CHEMBL92735 454259 2942 NPC177995 C22H28O6 388.19 -0.3244 3.22 3.165 3 2 93.06 12 3 28 0 InChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3 QVXVUACNNIWBIU-UHFFFAOYSA-N CCCC1CC(=O)Oc2c1c1OC(C)(C)C=Cc1c(c2C(=O)C(C(O)C)C)O NPC141822 Calanolide F CHEMBL518356 122843 UNPD180041 NPC141822 C22H26O5 370.18 0.2774 3.33 3.505 2 1 64.99 8 4 27 0 InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12+,18+/m1/s1 NIDRYBLTWYFCFV-SOZUMNATSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@@H]([C@@H](O1)C)C NPC886 Calceolarioside A [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL481635 5273566 ZINC000031156700 NPC886 C23H26O11 478.15 -3.0509 2.78 0.632 7 7 186.37 16 3 34 1 InChI=1S/C23H26O11/c24-11-18-22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)20(30)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1 UHIGZYLCYRQESL-VJWFJHQPSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O)O NPC287597 Calceolarioside B [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL518414 5273567 ZINC000014512219 36405 NPC287597 C23H26O11 478.15 -3.0509 2.78 1.061 7 7 186.37 16 3 34 1 InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1 LFKQVVDFNHDYNK-FOXCETOMSA-N O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O NPC138908 Calcicolin A CHEMBL468345 44577280 ZINC000028542321 2947 NPC138908 C28H38O10 534.25 -0.2515 3.44 1.808 10 1 142.5 16 4 38 0 InChI=1S/C28H38O10/c1-12-17-9-18(35-13(2)29)22-27(8)20(36-14(3)30)10-19(33)26(6,7)23(27)21(37-15(4)31)25(38-16(5)32)28(22,11-17)24(12)34/h17-23,25,33H,1,9-11H2,2-8H3/t17-,18+,19+,20+,21-,22+,23-,25+,27+,28+/m1/s1 OSKSJKKACYXKDD-OHXXAWQDSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)O)C(=O)C2=C NPC201908 Calcicolin B CHEMBL511941 44577319 ZINC000040892752 2951 NPC201908 C24H32O8 448.21 -0.8833 3.22 0.181 8 2 127.2 11 4 32 0 InChI=1S/C24H32O8/c1-10-13-7-14(31-11(2)25)18-23(6)16(28)8-15(27)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-,21+,23+,24+/m1/s1 VPHPJXZKYUHFDK-AIWHPTMGSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](O)C[C@@H](C([C@H]1C(=O)[C@@H]3OC(=O)C)(C)C)O)C(=O)C2=C NPC196449 Calcimycin 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid CHEMBL1256686 11957499 UNPD5154 NPC196449 C29H37N3O6 523.27 -1.3482 3.66 4.488 8 3 126.68 13 5 38 0 InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1 HIYAVKIYRIFSCZ-CYEMHPAKSA-N CNc1ccc2c(c1C(=O)O)nc(o2)C[C@H]1O[C@@]2(CC[C@H]1C)O[C@@H]([C@@H](C[C@H]2C)C)[C@@H](C(=O)c1ccc[nH]1)C NPC324772 Calcitriol (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol CHEMBL846 5280453 NPC324772 C27H44O3 416.33 0.7547 4.1 6.745 3 3 60.69 13 3 30 1 InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 GMRQFYUYWCNGIN-NKMMMXOESA-N O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1 NPC104387 Calenduladiol (1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-4,9-diol CHEMBL462795 461835 ZINC000044386973 28085 NPC104387 C30H50O2 442.38 2.6582 4.54 9.394 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1 AJBZENLMTKDAEK-SKESNUHASA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)C[C@@H]2O)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC22956 Calendulagycoside B (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL500221 44566499 ZINC000253390135 NPC22956 C48H76O19 956.5 -3.0087 4.65 5.027 19 11 312.05 28 8 67 3 InChI=1S/C48H76O19/c1-43(2)14-16-48(42(60)61)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(67-40-33(56)31(54)29(52)24(20-50)63-40)35(34(57)36(66-41)38(58)59)65-39-32(55)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-57H,9-20H2,1-7H3,(H,58,59)(H,60,61)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1 YDZWHGJRWMQCDP-NKILCQAGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC35405 Calenduloside G6'-O-Methyl Ester (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL501609 16220256 UNPD29744 NPC35405 C43H68O14 808.46 -1.0108 4.65 6.456 14 7 221.9 23 7 57 3 InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)/t22-,23+,24-,25+,26-,27-,28-,29+,30-,31+,32-,33-,35-,36+,40-,41+,42+,43-/m0/s1 LZWQMJKDWBMYDJ-BYKOXTSZSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)OC)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O NPC16488 Callystatin A (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one CHEMBL200899 5471086 UNPD2990 NPC16488 C29H44O4 456.32 2.8117 4.21 6.964 4 1 63.6 21 1 33 2 InChI=1S/C29H44O4/c1-8-22(5)28(31)24(7)29(32)23(6)18-20(3)12-10-13-21(4)19-25(9-2)16-17-26-14-11-15-27(30)33-26/h10-12,15-19,21-24,26,28,31H,8-9,13-14H2,1-7H3/b12-10+,17-16+,20-18+,25-19-/t21-,22+,23-,24+,26-,28-/m1/s1 QPJTWGLLJWBDQW-KMMMXHTBSA-N CC[C@@H]([C@H]([C@@H](C(=O)[C@@H](/C=C(/C=C/C[C@H](/C=C(\C=C\[C@H]1CC=CC(=O)O1)/CC)C)\C)C)C)O)C NPC86935 Calodendrolide (1aS,4S,4aS,8aS)-4-(furan-3-yl)-4a,8-dimethyl-1a,4,5,6-tetrahydrooxireno[2,3-d]isochromen-2-one CHEMBL256319 478835 ZINC000005964432 28322 NPC86935 C15H16O4 260.1 0.6127 2.67 1.325 3 0 51.97 3 4 19 0 InChI=1S/C15H16O4/c1-9-4-3-6-14(2)11(10-5-7-17-8-10)18-13(16)12-15(9,14)19-12/h4-5,7-8,11-12H,3,6H2,1-2H3/t11-,12+,14-,15+/m0/s1 RCGHAGIMQPCIRT-MYZSUADSSA-N O=C1O[C@@H](c2cocc2)[C@]2([C@]3([C@@H]1O3)C(=CCC2)C)C NPC196931 Calotropagenin (2R,3R,5S,8R,9S,10R,13R,14S,17R)-2,3,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde CHEMBL495033 14134976 UNPD190179 NPC196931 C23H32O6 404.22 -1.0896 3.33 1.637 6 3 104.06 6 5 29 0 InChI=1S/C23H32O6/c1-21-6-4-16-17(3-2-14-9-18(25)19(26)10-22(14,16)12-24)23(21,28)7-5-15(21)13-8-20(27)29-11-13/h8,12,14-19,25-26,28H,2-7,9-11H2,1H3/t14-,15+,16-,17+,18+,19+,21+,22+,23-/m0/s1 VRDLGTLMAZPOMK-CSWSNCTRSA-N O=C[C@]12C[C@@H](O)[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O NPC253456 Calotropin CHEMBL495949 16142 UNPD75792 NPC253456 C29H40O9 532.27 -1.7372 3.66 1.844 9 3 131.75 7 7 38 0 InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1 OWPWFVVPBYFKBG-NYVHBPEFSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C NPC57036 Calycinine CHEMBL226824 44422610 UNPD170650 33065 NPC57036 C18H17NO4 311.12 -0.956 2.89 1.406 1 2 59.95 3 5 23 0 InChI=1S/C18H17NO4/c1-21-11-4-10-5-12-15-9(2-3-19-12)6-14-18(23-8-22-14)17(15)16(10)13(20)7-11/h4,6-7,12,19-20H,2-3,5,8H2,1H3/t12-/m0/s1 PTEWWARRGIJHQK-LBPRGKRZSA-N COc1cc2C[C@@H]3NCCc4c3c(c2c(c1)O)c1OCOc1c4 NPC80710 Calycosin 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one CHEMBL241608 5280448 ZINC000006018563 3004 NPC80710 C16H12O5 284.07 -1.6391 2.67 2.031 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3 ZZAJQOPSWWVMBI-UHFFFAOYSA-N COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2)O NPC137554 Calystegine B2 (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol CHEMBL526330 124434 UNPD137099 NPC137554 C7H13NO4 175.08 -3.0192 1.68 -0.255 5 5 92.95 4 2 12 0 InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1 FXFBVZOJVHCEDO-IBISWUOJSA-N O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)O NPC284556 Calythropsin (E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one CHEMBL340244 5353470 UNPD124580 NPC284556 C16H14O5 286.08 -1.3354 2.67 2.538 1 3 86.99 8 2 21 0 InChI=1S/C16H14O5/c1-21-11-4-5-12(15(19)9-11)13(17)6-2-10-3-7-14(18)16(20)8-10/h2-9,18-20H,1H3/b6-2+ IULVGTQOZKYHCS-QHHAFSJGSA-N COc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O NPC43345 Calyxin A (E)-1-[2,4-dihydroxy-3-[(E,3R,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL504530 10817087 ZINC000042805038 3012 NPC43345 C35H34O8 582.23 -2.3032 4.43 6.673 2 6 147.68 19 4 43 3 InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)19-10-24-7-16-28(38)17-8-24)25(11-2-22-3-12-26(36)13-4-22)20-29(39)18-9-23-5-14-27(37)15-6-23/h2-8,10-17,19,21,25,29,36-39,41-42H,9,18,20H2,1H3/b11-2+,19-10+/t25-,29-/m0/s1 QFJRXXRSLNGSSQ-UCLDVTQQSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)[C@H](C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccc(cc1)O NPC37253 Calyxin B (E)-1-[2,4-dihydroxy-3-[(2S,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL447717 11635614 ZINC000044305204 6843 NPC37253 C35H34O8 582.23 -2.5314 4.43 6.182 2 5 136.68 15 5 43 1 InChI=1S/C35H34O8/c1-42-32-20-30(40)33(35(41)34(32)29(39)17-7-22-4-12-26(37)13-5-22)24-18-28(16-6-21-2-10-25(36)11-3-21)43-31(19-24)23-8-14-27(38)15-9-23/h2-5,7-15,17,20,24,28,31,36-38,40-41H,6,16,18-19H2,1H3/b17-7+/t24-,28+,31+/m1/s1 LPRJKEYEZOKENY-VKTVXKIRSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)[C@@H]1C[C@H](CCc2ccc(cc2)O)O[C@@H](C1)c1ccc(cc1)O NPC257166 Calyxin E 7-hydroxy-8-[(E,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one CHEMBL452916 44559999 3014 NPC257166 C35H34O8 582.23 -2.3737 4.43 5.769 2 5 136.68 16 5 43 1 InChI=1S/C35H34O8/c1-42-32-20-29(40)33(35-34(32)30(41)19-31(43-35)23-9-16-27(38)17-10-23)24(8-2-21-3-11-25(36)12-4-21)18-28(39)15-7-22-5-13-26(37)14-6-22/h2-6,8-14,16-17,20,24,28,31,36-40H,7,15,18-19H2,1H3/b8-2+/t24?,28-,31?/m0/s1 LQWWCAPEPBPSDD-FYELDJPQSA-N COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1)O)C(C[C@H](CCc1ccc(cc1)O)O)/C=C/c1ccc(cc1)O NPC98023 Calyxin I (E)-1-[(2S,4S,4aS,5R,10bR)-10-hydroxy-4,5-bis(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]chromen-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL455049 10327269 ZINC000049841486 3018 NPC98023 C42H38O9 686.25 -3.0258 5.09 7.285 2 5 145.91 15 7 51 1 InChI=1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3/b21-7+/t32-,33-,38-,40+,41-/m0/s1 UJEBJUQQVRWYAG-SOFNOPICSA-N COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(cc1)O)O[C@H]([C@H]1[C@H]2C[C@H](CCc2ccc(cc2)O)O[C@@H]1c1ccc(cc1)O)c1ccc(cc1)O NPC42965 Calyxin J CHEMBL510115 11765183 6846 NPC42965 C42H38O9 686.25 -3.0963 5.09 6.81 2 4 134.91 12 8 51 1 InChI=1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32-,34?,38-,40+,41-/m0/s1 VIDHFKRYBXNWLN-OMQYIVAFSA-N COc1cc2O[C@@H](c3ccc(cc3)O)[C@H]3[C@H](c2c2c1C(=O)CC(O2)c1ccc(cc1)O)C[C@@H](O[C@@H]3c1ccc(cc1)O)CCc1ccc(cc1)O NPC1796 Calyxin K 7-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-5-methoxy-2,3-dihydrochromen-4-one CHEMBL455334 10348279 6847 NPC1796 C35H34O8 582.23 -2.6019 4.43 5.278 2 4 125.68 12 6 43 1 InChI=1S/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3/t23-,27+,30+,31?/m1/s1 JHPJOKVLYIDVMB-DXOCUVQASA-N COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1)O)[C@@H]1C[C@H](CCc2ccc(cc2)O)O[C@@H](C1)c1ccc(cc1)O NPC15815 Calyxin L (E)-1-[(2R,4R)-5-hydroxy-4-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2-(4-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL448657 10722001 ZINC000044351247 3021 NPC15815 C35H34O8 582.23 -2.5314 4.43 5.753 2 5 136.68 16 5 43 1 InChI=1S/C35H34O8/c1-42-32-20-30(41)33-24(18-28(39)14-6-21-2-10-25(36)11-3-21)19-31(23-8-15-27(38)16-9-23)43-35(33)34(32)29(40)17-7-22-4-12-26(37)13-5-22/h2-5,7-13,15-17,20,24,28,31,36-39,41H,6,14,18-19H2,1H3/b17-7+/t24-,28+,31-/m1/s1 WVMXLWIYDSSCRW-KBYRMXMQSA-N COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(cc1)O)O[C@H](C[C@H]2C[C@H](CCc1ccc(cc1)O)O)c1ccc(cc1)O NPC51247 Calyxin M/C-9''-Epicalyxin M (8R,10R)-10-[(2S)-2-hydroxy-4-(4-hydroxyphenyl)butyl]-2,8-bis(4-hydroxyphenyl)-5-methoxy-3,8,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-4-one CHEMBL457496 21588172 3022 NPC51247 C35H34O8 582.23 -2.6019 4.43 5.278 2 4 125.68 13 6 43 1 InChI=1S/C35H34O8/c1-41-31-19-32-33(35-34(31)28(40)18-30(43-35)22-7-14-26(38)15-8-22)23(17-29(42-32)21-5-12-25(37)13-6-21)16-27(39)11-4-20-2-9-24(36)10-3-20/h2-3,5-10,12-15,19,23,27,29-30,36-39H,4,11,16-18H2,1H3/t23-,27+,29-,30?/m1/s1 GCOWWPYRPQXGML-YWKCAHPZSA-N COc1cc2O[C@H](C[C@H](c2c2c1C(=O)CC(O2)c1ccc(cc1)O)C[C@H](CCc1ccc(cc1)O)O)c1ccc(cc1)O NPC8493 Cambogin CHEMBL458934 11135781 11779 NPC8493 C38H50O6 602.36 3.8728 4.98 8.882 4 2 100.9 20 4 44 1 InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m1/s1 KXTNVBQRLRYVCO-LPSZMIQCSA-N CC(=CC[C@]12C(=O)C(=C3[C@@](C1=O)(C[C@@H](C(O3)(C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C NPC33083 Camelliquercetiside A [(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1957046 57401809 UNPD207066 NPC33083 C47H54O27 1050.29 -8.8521 3.66 -2.171 21 15 429.89 31 8 74 3 InChI=1S/C47H54O27/c1-16-30(56)40(72-46-37(63)35(61)32(58)26(13-48)69-46)38(64)45(67-16)66-15-27-33(59)41(73-44-36(62)31(57)24(54)14-65-44)43(71-28(55)9-4-17-2-6-19(49)7-3-17)47(70-27)74-42-34(60)29-23(53)11-20(50)12-25(29)68-39(42)18-5-8-21(51)22(52)10-18/h2-12,16,24,26-27,30-33,35-38,40-41,43-54,56-59,61-64H,13-15H2,1H3/b9-4+/t16-,24-,26+,27+,30-,31-,32+,33+,35-,36+,37+,38+,40+,41-,43+,44-,45+,46-,47-/m0/s1 YDPDTPHAIHAETR-RJHHWURMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)O)O)[C@@H]([C@H]([C@@H]3O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)OC(=O)/C=C/c3ccc(cc3)O)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC249560 Camelliquercetiside B [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1957047 57384054 UNPD207065 NPC249560 C42H46O23 918.24 -7.6159 3.55 -0.877 17 13 370.97 27 7 65 3 InChI=1S/C42H46O23/c1-15-28(50)37(64-41-34(56)32(54)29(51)24(13-43)61-41)35(57)40(59-15)58-14-25-30(52)33(55)39(63-26(49)9-4-16-2-6-18(44)7-3-16)42(62-25)65-38-31(53)27-22(48)11-19(45)12-23(27)60-36(38)17-5-8-20(46)21(47)10-17/h2-12,15,24-25,28-30,32-35,37,39-48,50-52,54-57H,13-14H2,1H3/b9-4+/t15-,24+,25+,28-,29+,30+,32-,33-,34+,35+,37+,39+,40+,41-,42-/m0/s1 FMFFYFPHHRLGQM-SLBAZVKTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)O)O)[C@@H]([C@H]([C@@H]3O)O)OC(=O)/C=C/c3ccc(cc3)O)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC275977 Camelliquercetiside C [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1957048 57400005 UNPD207064 NPC275977 C41H44O22 888.23 -7.1052 3.55 -0.205 16 12 350.74 25 7 63 3 InChI=1S/C41H44O22/c1-15-28(49)32(53)34(55)39(58-15)57-14-25-30(51)36(62-40-33(54)29(50)23(47)13-56-40)38(61-26(48)9-4-16-2-6-18(42)7-3-16)41(60-25)63-37-31(52)27-22(46)11-19(43)12-24(27)59-35(37)17-5-8-20(44)21(45)10-17/h2-12,15,23,25,28-30,32-34,36,38-47,49-51,53-55H,13-14H2,1H3/b9-4+/t15-,23-,25+,28-,29-,30+,32+,33+,34+,36-,38+,39+,40-,41-/m0/s1 WJNXAFADOMWGIU-UFYQSDDJSA-N O=C(O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O NPC162394 Camelliquercetiside D [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1957049 57384062 UNPD207063 NPC162394 C36H36O18 756.19 -5.869 3.44 1.089 12 10 291.82 21 6 54 2 InChI=1S/C36H36O18/c1-14-26(43)29(46)31(48)35(50-14)49-13-23-27(44)30(47)34(53-24(42)9-4-15-2-6-17(37)7-3-15)36(52-23)54-33-28(45)25-21(41)11-18(38)12-22(25)51-32(33)16-5-8-19(39)20(40)10-16/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-4+/t14-,23+,26-,27+,29+,30-,31+,34+,35+,36-/m0/s1 IJYHCBQZOMHTFY-WAUDLAJOSA-N O=C(O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O NPC131981 Camphor (1R,4R)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one CHEMBL504760 159055 ZINC000000967520 NPC131981 C10H16O 152.12 0.9693 2.45 2.127 1 0 17.07 3 2 11 0 InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 DSSYKIVIOFKYAU-XCBNKYQSSA-N O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C NPC129909 Camptothecin CHEMBL65 24360 ZINC000000105309 NPC129909 C20H16N2O4 348.11 -1.587 3 2.133 6 1 79.73 3 5 26 0 InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 VSJKWCGYPAHWDS-FQEVSTJZSA-N CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O NPC216459 Canadine CHEMBL490533 21171 ZINC000019701796 NPC216459 C20H21NO4 339.15 -0.1023 3.11 2.475 1 0 40.16 4 5 25 0 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 VZTUIEROBZXUFA-INIZCTEOSA-N COc1c(OC)ccc2c1CN1CCc3c([C@@H]1C2)cc1c(c3)OCO1 NPC136159 Canaline (2S)-2-amino-4-aminooxybutanoic acid CHEMBL1231652 441443;25246035 UNPD87831 NPC136159 C4H10N2O3 134.07 -2.1728 1.35 -4.108 3 3 98.57 7 0 9 0 InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 FQPGMQABJNQLLF-VKHMYHEASA-N N[C@H](C(=O)O)CCON NPC60672 Canavanine (2S)-2-azaniumyl-4-(diaminomethylideneamino)oxybutanoate CHEMBL443732 46224610;439202 UNPD20660 NPC60672 C5H12N4O3 176.09 -2.0468 1.24 -3.019 5 5 134.45 9 0 12 0 InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 FSBIGDSBMBYOPN-VKHMYHEASA-N NC(=N)NOCC[C@@H](C(=O)O)N NPC28730 Candenatenin A 4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-2,3-dimethoxyphenol CHEMBL1080062 44254875 ZINC000049033278 NPC28730 C18H20O5 316.13 -0.287 2.89 2.848 0 2 68.15 11 2 23 0 InChI=1S/C18H20O5/c1-21-16-10-7-12(11-15(16)20)5-4-6-13-8-9-14(19)18(23-3)17(13)22-2/h4-5,7-11,19-20H,6H2,1-3H3/b5-4+ LNXCGMDIRKMWRL-SNAWJCMRSA-N COc1ccc(cc1O)/C=C/Cc1ccc(c(c1OC)OC)O NPC295021 Candidine (6Z)-6-(3-oxo-1H-indol-2-ylidene)indolo[2,1-b]quinazolin-12-one CHEMBL503442 5320815 UNPD10810 18273 NPC295021 C23H13N3O2 363.1 -1.4589 3.44 6.186 5 1 61.77 0 6 28 1 InChI=1S/C23H13N3O2/c27-21-13-7-1-4-10-16(13)24-20(21)19-15-9-3-6-12-18(15)26-22(19)25-17-11-5-2-8-14(17)23(26)28/h1-12,24H/b20-19- DXENDDMPDZMHSQ-VXPUYCOJSA-N O=C1c2ccccc2N/C/1=c/1\c2nc3ccccc3c(=O)n2c2c1cccc2 NPC216842 Candidusin A 7-(4-hydroxyphenyl)-6,9-dimethoxydibenzofuran-2,3-diol CHEMBL1795468 24011606 UNPD42010 NPC216842 C20H16O6 352.09 -1.6386 3 2.468 0 3 92.29 8 4 26 0 InChI=1S/C20H16O6/c1-24-17-8-12(10-3-5-11(21)6-4-10)19(25-2)20-18(17)13-7-14(22)15(23)9-16(13)26-20/h3-9,21-23H,1-2H3 LMJVXQOOTLMXHB-UHFFFAOYSA-N COc1c(cc(c2c1oc1c2cc(c(c1)O)O)OC)c1ccc(cc1)O NPC82217 Candidusin C 6,9-dimethoxy-7-(4-methoxyphenyl)dibenzofuran-2,3-diol CHEMBL1795469 56659541 UNPD83565 NPC82217 C21H18O6 366.11 -1.2301 3.11 2.987 0 2 81.29 9 4 27 0 InChI=1S/C21H18O6/c1-24-12-6-4-11(5-7-12)13-9-18(25-2)19-14-8-15(22)16(23)10-17(14)27-21(19)20(13)26-3/h4-10,22-23H,1-3H3 WGKJZQZVJSKRPI-UHFFFAOYSA-N COc1ccc(cc1)c1cc(OC)c2c(c1OC)oc1c2cc(c(c1)O)O NPC218753 Cannabichromene 2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol CHEMBL422704 30219 3077 NPC218753 C21H30O2 314.22 1.3251 3.55 6.585 0 1 29.46 12 2 23 1 InChI=1S/C21H30O2/c1-5-6-7-10-17-14-19(22)18-11-13-21(4,23-20(18)15-17)12-8-9-16(2)3/h9,11,13-15,22H,5-8,10,12H2,1-4H3 UVOLYTDXHDXWJU-UHFFFAOYSA-N CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1)O NPC299568 Cannabidiol 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol CHEMBL190461 644019 ZINC000004097406 NPC299568 C21H30O2 314.22 0.55 3.55 6.336 0 2 40.46 11 2 23 1 InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1 QHMBSVQNZZTUGM-ZWKOTPCHSA-N CCCCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C NPC290803 Cannabidiol Acid 2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid CHEMBL498672 160570 ZINC000004098864 NPC290803 C22H30O4 358.21 0.3102 3.44 6.556 2 3 77.76 13 2 26 1 InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1 WVOLTBSCXRRQFR-DLBZAZTESA-N CCCCCc1cc(O)c(c(c1C(=O)O)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C NPC201662 Cannabigerol 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-pentylbenzene-1,3-diol CHEMBL497318 5315659 ZINC000004217650 3081 NPC201662 C21H32O2 316.24 1.4387 3.55 6.761 0 2 40.46 15 1 23 1 InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+ QXACEHWTBCFNSA-SFQUDFHCSA-N CCCCCc1cc(O)c(c(c1)O)C/C=C(/CCC=C(C)C)\C NPC16577 Cannabinol 6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol CHEMBL74415 2543 ZINC000001530833 3082 NPC16577 C21H26O2 310.19 -0.1286 3.55 7.264 0 1 29.46 9 3 23 1 InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3 VBGLYOIFKLUMQG-UHFFFAOYSA-N CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C NPC472800 Cannabiripsol (6aR,9S,10S,10aR)-6,6,9-trimethyl-3-pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-1,9,10-triol CHEMBL3586111 192007 NPC472800 C21H32O4 348.23 -1.4162 3.33 4.816 2 3 69.92 11 3 25 0 InChI=1S/C21H32O4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18/h11-12,14,17,19,22-24H,5-10H2,1-4H3/t14-,17-,19+,21+/m1/s1 TZGCTXUTNDNTTE-DYZHCLJRSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2[C@H](O)[C@@](CC1)(C)O)(C)C NPC193382 Cannogenol-3-O-Alpha-L-Rhamnoside 3-[(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL400877 21123891 UNPD44517 NPC193382 C29H44O9 536.3 -2.3701 3.66 1.726 9 5 145.91 11 6 38 0 InChI=1S/C29H44O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,15,17-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t15-,17+,18-,19+,20-,21+,23-,24+,25+,26-,27+,28+,29-/m0/s1 WPVGSIBYLZQSIK-XUAZSLIYSA-N OC[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC180777 Canophyllol (4R,4aS,6aS,6aS,6bR,8aS,12aS,14aS,14bS)-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one CHEMBL483012 7330581 ZINC000004104812 NPC180777 C30H50O2 442.38 2.1268 4.54 10.426 2 1 37.3 9 5 32 1 InChI=1S/C30H50O2/c1-20-21(32)8-9-22-26(20,4)11-10-23-27(22,5)13-14-29(7)24-18-25(2,3)12-16-30(24,19-31)17-15-28(23,29)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24-,26+,27-,28+,29-,30+/m0/s1 YPWQSKQSNNTXOL-TWWFCBCGSA-N OC[C@@]12CCC(C[C@H]2[C@]2([C@@](CC1)(C)[C@H]1CC[C@]3([C@H]([C@@]1(CC2)C)CCC(=O)[C@@H]3C)C)C)(C)C NPC293487 Canthin-6-One CHEMBL156897 97176 ZINC000000898052 3096 NPC293487 C14H8N2O 220.06 -0.2737 2.67 2.809 3 0 34.89 0 4 17 0 InChI=1S/C14H8N2O/c17-13-6-5-11-14-10(7-8-15-11)9-3-1-2-4-12(9)16(13)14/h1-8H ZERVJPYNQLONEK-UHFFFAOYSA-N O=c1ccc2c3n1c1ccccc1c3ccn2 NPC269023 Capillarin 3-but-2-ynylisochromen-1-one CHEMBL479330 3083811 ZINC000013152592 3117 NPC269023 C13H10O2 198.07 1.4835 2.67 3.992 2 0 26.3 1 2 15 0 InChI=1S/C13H10O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(14)15-11/h4-6,8-9H,7H2,1H3 KUJLPCYCQICVRM-UHFFFAOYSA-N CC#CCc1cc2ccccc2c(=O)o1 NPC255550 Capsaicin (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide CHEMBL294199 1548943 ZINC000001530575 33991 NPC255550 C18H27NO3 305.2 -0.0512 3 4.651 2 2 62.05 14 1 22 0 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ YKPUWZUDDOIDPM-SOFGYWHQSA-N COc1cc(CN=C(CCCC/C=C/C(C)C)O)ccc1O NPC183736 Capsanthin (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one CHEMBL1519371 5281228 ZINC000008221201 NPC183736 C40H56O3 584.42 7.6727 5.53 9.892 3 2 57.53 23 2 43 2 InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 VYIRVAXUEZSDNC-RDJLEWNRSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C NPC473231 Capsicodendrin CHEMBL376261 44419494 NPC473231 C34H48O10 616.32 0.3173 4.1 5.326 10 2 137.82 16 6 44 1 InChI=1S/C34H48O10/c1-18(36)40-22-15-20-26(38)42-28-34(20,32(8)14-10-12-30(5,6)25(22)32)44-27(43-28)21-16-23(41-19(2)37)24-29(3,4)11-9-13-31(24,7)33(21,39)17-35/h15-17,22-28,38-39H,9-14H2,1-8H3/t22-,23-,24+,25+,26?,27?,28+,31+,32+,33-,34+/m1/s1 ASRYDWWUAZEWIH-QXSHUVCSSA-N O=C[C@@]1(O)C(=C[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C)C1O[C@H]2[C@@]3(O1)C(=C[C@H]([C@@H]1[C@]3(C)CCCC1(C)C)OC(=O)C)C(O2)O NPC470012 Carabrol (3aR,4aS,5S,5aR,6aR)-5-[(3S)-3-hydroxybutyl]-4a,5a-dimethyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one CHEMBL1644101 53323204 NPC470012 C16H24O3 264.17 0.3696 2.89 3.334 3 1 46.53 7 3 19 0 InChI=1S/C16H24O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h9,11-13,17H,2,5-8H2,1,3-4H3/t9-,11+,12+,13-,15-,16+/m0/s1 FDFBRCKWUMZDTG-AYWPFRTFSA-N C[C@@H](CC[C@@H]1[C@@]2([C@@]1(C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C)O NPC194637 Carabron (3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-5-(3-oxobutyl)-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one CHEMBL3315226 164879 ZINC000001561231 NPC194637 C15H20O3 248.14 0.4292 2.78 2.424 3 0 43.37 5 3 18 0 InChI=1S/C15H20O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h10-13H,2,4-7H2,1,3H3/t10-,11+,12+,13-,15-/m1/s1 AGIQIKMGJVLKMA-NLRWUALESA-N CC(=O)CC[C@H]1[C@H]2[C@]1(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1 NPC219011 Carabrone (3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-5-(3-oxobutyl)-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-2-one CHEMBL1644102 53319263 3147 NPC219011 C16H22O3 262.16 0.8979 2.89 3.03 3 0 43.37 6 3 19 0 InChI=1S/C16H22O3/c1-9(17)5-6-13-15(3)7-11-10(2)14(18)19-12(11)8-16(13,15)4/h11-13H,2,5-8H2,1,3-4H3/t11-,12-,13+,15+,16-/m1/s1 UUCCDEBLQHHCHQ-XYTFPVCRSA-N CC(=O)CC[C@@H]1[C@@]2([C@@]1(C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C NPC237424 Caragasinin A (1R,2S,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(R)-(4-hydroxyphenyl)-methoxymethyl]-2,3-dihydro-1H-indene-4,6-diol CHEMBL1939064 56950653 NPC237424 C29H26O7 486.17 -3.0307 3.88 3.765 1 6 130.61 12 5 36 1 InChI=1S/C29H26O7/c1-36-29(16-4-8-19(31)9-5-16)28-23-13-22(34)14-24(35)27(23)26(17-10-20(32)12-21(33)11-17)25(28)15-2-6-18(30)7-3-15/h2-14,25-26,28-35H,1H3/t25-,26-,28-,29-/m0/s1 XPDHVQUZVFHQNW-DZXSPZCNSA-N CO[C@H]([C@H]1c2cc(O)cc(c2[C@H]([C@@H]1c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O NPC238168 Caragasinin B (1R,2S,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(S)-(4-hydroxyphenyl)-methoxymethyl]-2,3-dihydro-1H-indene-4,6-diol CHEMBL1939067 56950654 NPC238168 C29H26O7 486.17 -3.0307 3.88 3.765 1 6 130.61 12 5 36 1 InChI=1S/C29H26O7/c1-36-29(16-4-8-19(31)9-5-16)28-23-13-22(34)14-24(35)27(23)26(17-10-20(32)12-21(33)11-17)25(28)15-2-6-18(30)7-3-15/h2-14,25-26,28-35H,1H3/t25-,26-,28-,29+/m0/s1 XPDHVQUZVFHQNW-ZSLRCHCDSA-N CO[C@@H]([C@H]1c2cc(O)cc(c2[C@H]([C@@H]1c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O NPC20210 Caraphenol B [(1R,2R,3R)-2-(3,5-dihydroxyphenyl)-4,6-dihydroxy-3-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-(4-hydroxyphenyl)methanone CHEMBL1939066 484754 UNPD18023 NPC20210 C28H22O7 470.14 -3.3027 3.77 3.199 1 6 138.45 10 5 35 1 InChI=1S/C28H22O7/c29-17-5-1-14(2-6-17)24-25(16-9-19(31)11-20(32)10-16)27(22-12-21(33)13-23(34)26(22)24)28(35)15-3-7-18(30)8-4-15/h1-13,24-25,27,29-34H/t24-,25+,27-/m0/s1 NNTKNQXSDDQTKC-WEWMWRJBSA-N Oc1ccc(cc1)C(=O)[C@H]1c2cc(O)cc(c2[C@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O)O NPC250361 Carbazole 9H-carbazole CHEMBL243580 6854 UNPD10683 NPC250361 C12H9N 167.07 -0.4204 2.67 4.078 1 1 15.79 0 3 13 0 InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H UJOBWOGCFQCDNV-UHFFFAOYSA-N c1ccc2c(c1)[nH]c1c2cccc1 NPC42483 Carbendazim methyl N-(1H-benzimidazol-2-yl)carbamate CHEMBL70971 25429 UNPD177296 NPC42483 C9H9N3O2 191.07 0.1511 1.9 2.618 5 2 70.5 4 2 14 0 InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) TWFZGCMQGLPBSX-UHFFFAOYSA-N COC(=Nc1nc2c([nH]1)cccc2)O NPC87231 Cardamomin (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one CHEMBL378104 641785 ZINC000004716487 23035 NPC87231 C16H14O4 270.09 -0.8751 2.78 4.338 1 2 66.76 7 2 20 0 InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+ NYSZJNUIVUBQMM-BQYQJAHWSA-N COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1)O NPC147310 Cardol 5-pentadecylbenzene-1,3-diol CHEMBL98610 76617 UNPD114702 35721 NPC147310 C21H36O2 320.27 -4.5509 3.55 9.159 0 2 40.46 17 1 23 2 InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3 KVVSCMOUFCNCGX-UHFFFAOYSA-N CCCCCCCCCCCCCCCc1cc(O)cc(c1)O NPC293454 Carnosic Acid (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid CHEMBL484853 65126 ZINC000003984016 35865 NPC293454 C20H28O4 332.2 -0.0192 3.22 5.183 2 3 77.76 9 3 24 1 InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1 QRYRORQUOLYVBU-VBKZILBWSA-N OC(=O)[C@@]12CCCC([C@@H]2CCc2c1c(O)c(c(c2)C(C)C)O)(C)C NPC84786 Carnosol CHEMBL218693 442009 ZINC000003871891 NPC84786 C20H26O4 330.18 0.0167 3.22 4.551 2 2 66.76 7 2 24 0 InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1 XUSYGBPHQBWGAD-PJSUUKDQSA-N O=C1O[C@H]2C[C@@H]3[C@]1(CCCC3(C)C)c1c2cc(c(c1O)O)C(C)C NPC168679 Carpesiolin (3aS,5R,5aS,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione CHEMBL1644106 10015663 UNPD38369 NPC168679 C15H20O4 264.14 0.2071 2.67 0.669 4 1 63.6 3 3 19 0 InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10+,12-,13+,15+/m1/s1 IOUNDPHKKPZPKB-GSNHZRAGSA-N C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C NPC312132 Carvacrol 2-methyl-5-propan-2-ylphenol CHEMBL281202 10364 UNPD189594 40440 NPC312132 C10H14O 150.1 0.7546 2.45 3.556 0 1 20.23 5 1 11 0 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3 RECUKUPTGUEGMW-UHFFFAOYSA-N CC(c1ccc(c(c1)O)C)C NPC111485 Caryachine CHEMBL480663 44575219 ZINC000015204432 11306 NPC111485 C19H19NO4 325.13 -0.6753 3 1.993 1 1 51.16 4 5 24 0 InChI=1S/C19H19NO4/c1-20-14-4-11-6-18-19(24-9-23-18)8-13(11)15(20)3-10-5-17(22-2)16(21)7-12(10)14/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-/m0/s1 TZJNFQHUSMXCIT-GJZGRUSLSA-N COc1cc2C[C@@H]3N([C@H](c2cc1O)Cc1c3cc2OCOc2c1)C NPC127933 Caseamembrin A [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate CHEMBL475676 11249785 3258 NPC127933 C31H46O8 546.32 1.1745 3.99 6.594 8 1 108.36 21 3 39 2 InChI=1S/C31H46O8/c1-9-12-26(34)38-28-23-16-22(37-27(35)19(5)11-3)17-24-30(8,14-13-18(4)10-2)20(6)15-25(33)31(23,24)29(39-28)36-21(7)32/h10,16,19-20,22,24-25,28-29,33H,2,4,9,11-15,17H2,1,3,5-8H3/t19?,20-,22+,24+,25+,28+,29-,30-,31-/m0/s1 TZJHOPZZDGIPGM-RKJNHNLOSA-N CCCC(=O)O[C@@H]1O[C@@H]([C@]23C1=C[C@@H](OC(=O)C(CC)C)C[C@@H]3[C@@]([C@H](C[C@H]2O)C)(C)CCC(=C)C=C)OC(=O)C NPC238397 Caseamembrin B [(1R,3R,5S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-hydroxy-3-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate CHEMBL470761 11237186 3259 NPC238397 C28H42O7 490.29 1.4157 3.77 5.551 7 1 91.29 18 3 35 2 InChI=1S/C28H42O7/c1-9-16(3)11-12-27(7)18(5)13-23(30)28-21(25(32-8)35-26(28)33-19(6)29)14-20(15-22(27)28)34-24(31)17(4)10-2/h9,14,17-18,20,22-23,25-26,30H,1,3,10-13,15H2,2,4-8H3/t17?,18-,20+,22+,23+,25+,26-,27-,28-/m0/s1 RGZKHYXCYJSLDP-YSUIGKFQSA-N CCC(C(=O)O[C@@H]1C=C2[C@H](OC)O[C@@H]([C@@]32[C@H](C1)[C@@](C)(CCC(=C)C=C)[C@H](C[C@H]3O)C)OC(=O)C)C NPC125423 Caseamembrin C [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1-acetyloxy-3-butanoyloxy-9,10-dihydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate CHEMBL475879 11203809 3260 NPC125423 C31H46O9 562.31 0.4082 3.88 5.571 9 2 128.59 22 3 40 2 InChI=1S/C31H46O9/c1-9-12-24(33)39-28-22-15-21(38-27(36)18(5)11-3)16-23-30(8,14-13-17(4)10-2)19(6)25(34)26(35)31(22,23)29(40-28)37-20(7)32/h10,15,18-19,21,23,25-26,28-29,34-35H,2,4,9,11-14,16H2,1,3,5-8H3/t18?,19-,21+,23+,25+,26+,28+,29-,30-,31-/m0/s1 BOVQULZBTRBINP-SFNDVPNUSA-N CCCC(=O)O[C@@H]1O[C@@H]([C@]23C1=C[C@@H](OC(=O)C(CC)C)C[C@@H]3[C@@]([C@H]([C@H]([C@H]2O)O)C)(C)CCC(=C)C=C)OC(=O)C NPC40728 Caseamembrin D [(1R,3S,5S,6aR,7R,8R,9R,10S,10aR)-1,9-diacetyloxy-3-butanoyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate CHEMBL510107 11192734 3261 NPC40728 C33H48O10 604.32 0.7873 3.99 5.882 10 1 134.66 24 3 43 2 InChI=1S/C33H48O10/c1-10-13-26(36)42-30-24-16-23(41-29(38)19(5)12-3)17-25-32(9,15-14-18(4)11-2)20(6)27(39-21(7)34)28(37)33(24,25)31(43-30)40-22(8)35/h11,16,19-20,23,25,27-28,30-31,37H,2,4,10,12-15,17H2,1,3,5-9H3/t19?,20-,23+,25+,27+,28+,30+,31-,32-,33-/m0/s1 ZWHARZIRGKBMPI-VHLLSUOMSA-N CCCC(=O)O[C@@H]1O[C@@H]([C@]23C1=C[C@@H](OC(=O)C(CC)C)C[C@@H]3[C@@]([C@H]([C@H]([C@H]2O)OC(=O)C)C)(C)CCC(=C)C=C)OC(=O)C NPC7613 Caseamembrin E [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate CHEMBL470549 11260897 3262 NPC7613 C29H42O8 518.29 1.3863 3.77 5.772 8 1 108.36 19 3 37 2 InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,14,17-18,21,23-24,26-27,32H,1,3,10-13,15H2,2,4-8H3/t17?,18-,21-,23+,24+,26+,27-,28-,29-/m0/s1 UCTQGEZEUWGOLP-NKFLEMPSSA-N C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@H]([C@]23[C@@H]1C[C@@H](OC(=O)C(CC)C)C=C3[C@@H](O[C@@H]2OC(=O)C)OC(=O)C)O NPC89171 Caseamembrin F [(2S,4aR,5R,7S,8S,8aR)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-enyl)-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] 2-methylbutanoate CHEMBL470550 11292959 3263 NPC89171 C25H36O5 416.26 1.0536 3.66 6.138 5 1 80.67 15 2 30 1 InChI=1S/C25H36O5/c1-7-16(3)9-10-24(6)18(5)11-22(28)25(15-27)19(14-26)12-20(13-21(24)25)30-23(29)17(4)8-2/h7,12,14-15,17-18,20-22,28H,1,3,8-11,13H2,2,4-6H3/t17?,18-,20+,21+,22+,24-,25+/m0/s1 UESZYYLGCVWOTQ-QWUBLNBUSA-N C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@H]([C@]2([C@@H]1C[C@H](OC(=O)C(CC)C)C=C2C=O)C=O)O NPC264867 Casearlucin A [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate CHEMBL456075 44584135 3274 NPC264867 C29H42O8 518.29 1.985 3.77 5.727 8 1 108.36 19 3 37 2 InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,11,14,17-18,21,23-24,26-27,32H,1,10,12-13,15H2,2-8H3/b16-11+/t17?,18-,21+,23+,24+,26+,27-,28-,29-/m0/s1 FGGPIWICAGRSLN-UQSIVEBGSA-N C=C/C(=C/C[C@@]1(C)[C@@H](C)C[C@H]([C@]23[C@@H]1C[C@H](OC(=O)C(CC)C)C=C3[C@@H](O[C@@H]2OC(=O)C)OC(=O)C)O)/C NPC287152 Casimiroin 6-methoxy-9-methyl-[1,3]dioxolo[4,5-h]quinolin-8-one CHEMBL492762 124075 UNPD60227 NPC287152 C12H11NO4 233.07 -0.9727 2.23 1.052 3 0 48 3 3 17 0 InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3 DPXXJCMMMXZVSW-UHFFFAOYSA-N COc1cc(=O)n(c2c1ccc1c2OCO1)C NPC61350 Cassiarin A CHEMBL596396 NA UNPD135004 NPC61350 C13H11NO2 213.08 0.2856 2.56 2.58 1 1 42.35 3 3 16 0 InChI=1S/C13H11NO2/c1-7-3-9-5-10(15)6-12-13(9)11(14-7)4-8(2)16-12/h3-6,15H,1-2H3 PEFIRMBVFBVVGZ-UHFFFAOYSA-N CC1=Cc2c3c(O1)cc(O)cc3cc(n2)C NPC296589 Cassiarin B CHEMBL594329 17756116 UNPD54318 NPC296589 C18H19NO4 313.13 0.1911 2.89 2.107 5 0 55.84 8 3 23 0 InChI=1S/C18H19NO4/c1-11-7-13-9-14(20)10-16-18(13)15(8-12(2)23-16)19(11)6-4-5-17(21)22-3/h7-10H,4-6H2,1-3H3 OTLORQJLOJHVHW-UHFFFAOYSA-N COC(=O)CCCn1c(C)cc2c3c1cc(C)oc3cc(=O)c2 NPC469390 Cassiarin C CHEMBL1077553 NPC469390 C13H13NO2 215.09 0.0816 2.56 2.204 1 1 42.35 3 3 16 0 InChI=1S/C13H13NO2/c1-7-3-9-5-10(15)6-12-13(9)11(14-7)4-8(2)16-12/h3,5-6,8,15H,4H2,1-2H3 RDTYCRMZIHUCEV-UHFFFAOYSA-N CC1Oc2cc(O)cc3c2c(C1)nc(c3)C NPC469439 Cassiarin D CHEMBL1078791 NPC469439 C26H23NO6 445.15 -1.0785 3.55 2.692 3 2 105.95 9 5 33 0 InChI=1S/C26H23NO6/c1-13-4-15-6-18(30)9-23-24(15)20(27-13)12-26(3,33-23)11-19-10-21(31)25-16(5-14(2)28)7-17(29)8-22(25)32-19/h4,6-10,29-30H,5,11-12H2,1-3H3 HZJJDGVISZWXLO-UHFFFAOYSA-N CC(=O)Cc1cc(O)cc2c1c(=O)cc(o2)CC1(C)Oc2cc(O)cc3c2c(C1)nc(c3)C NPC469440 Cassiarin E CHEMBL1078792 NPC469440 C26H22N2O4 426.16 -0.0494 3.66 4.398 2 2 84.7 7 6 32 0 InChI=1S/C26H22N2O4/c1-13-4-15-6-17(29)8-22-24(15)20(27-13)10-19(31-22)11-26(3)12-21-25-16(5-14(2)28-21)7-18(30)9-23(25)32-26/h4-10,29-30H,11-12H2,1-3H3 QFASAGFSZZZDBJ-UHFFFAOYSA-N Oc1cc2cc(C)nc3c2c(c1)OC(C3)(C)CC1=Cc2c3c(O1)cc(O)cc3cc(n2)C NPC26536 Castalagin CHEMBL504485 12302513 UNPD27691 3296 NPC26536 C41H26O26 934.07 -8.0607 3.11 -2.766 11 16 455.18 16 8 67 2 InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31-,34-,35+,36+/m1/s1 UDYKDZHZAKSYCO-JLQXGYSZSA-N O=C1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O NPC121522 Castanin 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one CHEMBL464404 5281704 ZINC000006018480 33205 NPC121522 C17H14O5 298.08 -1.2306 2.78 2.55 1 1 64.99 6 3 22 0 InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3 KJGPBYUQZLUKLL-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)OC NPC126664 Castanospermine (1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol CHEMBL311226 54445 UNPD86190 NPC126664 C8H15NO4 189.1 -2.3448 1.79 -1.792 5 4 84.16 4 2 13 0 InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1 JDVVGAQPNNXQDW-TVNFTVLESA-N O[C@@H]1[C@@H](O)CN2[C@@H]([C@H]1O)[C@@H](O)CC2 NPC25495 Casticin 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one CHEMBL452767 5315263 UNPD186353 32221 NPC25495 C19H18O8 374.1 -1.9715 2.67 1.438 2 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 PJQLSMYMOKWUJG-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)O)OC)c(c(=O)c2c(c1OC)O)OC NPC162169 Casuariin CHEMBL509562 14035442 UNPD129042 3302 NPC162169 C34H24O22 784.08 -7.049 2.78 -2.756 10 14 388.42 15 6 56 1 InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29+,30+/m1/s1 CHBITXAMNKHJCR-JNUHSSLSSA-N O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O NPC217781 Casuarinin CHEMBL507387 13834145 UNPD101030 3303 NPC217781 C41H28O26 936.09 -8.0607 3.11 -1.934 11 16 455.18 20 7 67 2 InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34-,35+,36+/m1/s1 MMQXBTULXAEKQE-LVFBLPLOSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O NPC258501 Catalpol (2S,3R,4S,5S,6R)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL513223 91520 ZINC000008234298 NPC258501 C15H22O10 362.12 -4.3433 2.01 -2.707 10 6 161.6 10 4 25 1 InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 LHDWRKICQLTVDL-PZYDOOQISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O NPC61477 Catechin 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL206452 1203 34492 NPC61477 C15H14O6 290.08 -2.494 2.45 0.406 1 5 110.38 6 3 21 0 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 PFTAWBLQPZVEMU-UHFFFAOYSA-N Oc1cc2OC(c3ccc(c(c3)O)O)C(Cc2c(c1)O)O NPC68324 Catechin Gallate [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL483083 5276454 UNPD189458 NPC68324 C22H18O10 442.09 -3.5057 2.78 1.228 2 7 177.14 11 4 32 1 InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1 LSHVYAFMTMFKBA-PZJWPPBQSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O NPC263940 Catechin-(4Alpha->6)-Catechin (2R,3S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL502984 474540 UNPD21742 NPC263940 C30H26O12 578.14 -5.1813 3.44 0.165 2 10 220.76 13 6 42 1 InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1 GMISZFQPFDAPGI-ZBRHZRBFSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC18185 Catechin-(4Alpha->6)-Epicatechin (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL451115 474541 UNPD156363 17876 NPC18185 C30H26O12 578.14 -5.1813 3.44 0.165 2 10 220.76 13 6 42 1 InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26+,28+,29-,30-/m1/s1 GMISZFQPFDAPGI-JJYFIROESA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC202742 Catechin-(4Alpha->8)-Epicatechin (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL447373 147299 ZINC000004098620 17872 NPC202742 C30H26O12 578.14 -5.1813 3.44 0.165 2 10 220.76 13 6 42 1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1 XFZJEEAOWLFHDH-VUGKQVTMSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC98083 Catechin-[5,6-E]-4Beta-(3,4-Dihydroxyphenyl)Dihydro-2(3H)-Pyranone (4S,8R,9S)-4,8-bis(3,4-dihydroxyphenyl)-5,9-dihydroxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one CHEMBL2316619 71661208 UNPD34224 NPC98083 C24H20O9 452.11 -3.1415 3.11 1.465 2 6 156.91 8 5 33 1 InChI=1S/C24H20O9/c25-14-3-1-10(5-16(14)27)12-8-21(31)33-24-13-7-19(30)23(11-2-4-15(26)17(28)6-11)32-20(13)9-18(29)22(12)24/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23+/m0/s1 AKZBEMDOKOHIFM-BIGSBDRZSA-N O=C1C[C@@H](c2ccc(c(c2)O)O)c2c(O1)c1C[C@H](O)[C@H](Oc1cc2O)c1ccc(c(c1)O)O NPC153342 Catechin-3-O-Alpha-L-Rhamnopyranoside (2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL3109441 76310272 ZINC000059587639 NPC153342 C21H22O10 434.12 -3.7135 2.67 -0.272 6 6 166.14 10 4 31 1 InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19-,20+,21-/m0/s1 VQUPQWGKORWZII-ZUSBORFQSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC204932 Catechol benzene-1,2-diol CHEMBL280998 289 UNPD186427 40318 NPC204932 C6H6O2 110.04 -0.9206 1.9 1.299 0 2 40.46 2 1 8 0 InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H YCIMNLLNPGFGHC-UHFFFAOYSA-N Oc1ccccc1O NPC143438 Catenarin 1,4,5,7-tetrahydroxy-2-methylanthracene-9,10-dione CHEMBL29860 10150 ZINC000005461939 3319 NPC143438 C15H10O6 286.05 -1.7268 2.45 -0.51 2 4 115.06 5 3 21 0 InChI=1S/C15H10O6/c1-5-2-8(17)11-12(13(5)19)14(20)7-3-6(16)4-9(18)10(7)15(11)21/h2-4,16-19H,1H3 VWDXGKUTGQJJHJ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1O)C NPC108606 Cathine (1S,2S)-2-amino-1-phenylpropan-1-ol CHEMBL1412041 441457 ZINC000000001100 30754 NPC108606 C9H13NO 151.1 -1.2597 2.23 2.13 2 2 46.25 5 1 11 0 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 DLNKOYKMWOXYQA-IONNQARKSA-N O[C@@H](c1ccccc1)[C@@H](N)C NPC155754 Catiguanin A methyl 2-[(2R,3R,12R)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-2,3,4,12-tetrahydropyrano[2,3-a]xanthen-12-yl]acetate CHEMBL412194 24762915 UNPD188405 NPC155754 C25H22O10 482.12 -3.1933 3.11 1.021 3 6 166.14 11 5 35 1 InChI=1S/C25H22O10/c1-33-22(32)7-12-11-5-17(29)18(30)9-20(11)34-21-8-15(27)13-6-19(31)24(35-25(13)23(12)21)10-2-3-14(26)16(28)4-10/h2-5,8-9,12,19,24,26-31H,6-7H2,1H3/t12-,19-,24-/m1/s1 XECJBJHITROSPL-UCKKVMSCSA-N COC(=O)C[C@H]1c2c(cc(c3c2O[C@@H]([C@@H](C3)O)c2ccc(c(c2)O)O)O)Oc2c1cc(O)c(c2)O NPC124747 Catiguanin B methyl 2-[(2R,3R,12S)-2-(3,4-dihydroxyphenyl)-3,5,9,10-tetrahydroxy-2,3,4,12-tetrahydropyrano[2,3-a]xanthen-12-yl]acetate CHEMBL437966 24762916 UNPD6795 NPC124747 C25H22O10 482.12 -3.1933 3.11 1.021 3 6 166.14 11 5 35 1 InChI=1S/C25H22O10/c1-33-22(32)7-12-11-5-17(29)18(30)9-20(11)34-21-8-15(27)13-6-19(31)24(35-25(13)23(12)21)10-2-3-14(26)16(28)4-10/h2-5,8-9,12,19,24,26-31H,6-7H2,1H3/t12-,19+,24+/m0/s1 XECJBJHITROSPL-WSONZKGWSA-N COC(=O)C[C@@H]1c2c(cc(c3c2O[C@@H]([C@@H](C3)O)c2ccc(c(c2)O)O)O)Oc2c1cc(O)c(c2)O NPC8104 Caulerpin CHEMBL377236 NA UNPD183825 NPC8104 C24H18N2O4 398.13 -0.6232 3.44 5.678 6 2 84.18 6 5 30 1 InChI=1S/C24H18N2O4/c1-29-23(27)17-11-15-13-7-3-6-10-20(13)26-22(15)18(24(28)30-2)12-16-14-8-4-5-9-19(14)25-21(16)17/h3-12,25-26H,1-2H3/b15-11-,16-12-,17-11+,18-12+,21-17-,22-18- PVWALMHWUOWPPA-HCOJNGAVSA-N COC(=O)c1cc2c([nH]c3c2cccc3)c(cc2c1[nH]c1c2cccc1)C(=O)OC NPC241909 Cauloside D [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL538919 21630094 UNPD47299 NPC241909 C53H86O22 1074.56 -5.0953 4.87 2.949 22 13 353.9 32 9 75 3 InChI=1S/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1 UEHILKCNLIKLEV-LXABABOZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC183655 Cearoin (2,5-dihydroxy-4-methoxyphenyl)-phenylmethanone CHEMBL1613209 3938139 ZINC000003978546 NPC183655 C14H12O4 244.07 -1.2362 2.56 3.103 1 2 66.76 6 2 18 0 InChI=1S/C14H12O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3 NFJVELXCUBWAFL-UHFFFAOYSA-N COc1cc(O)c(cc1O)C(=O)c1ccccc1 NPC4170 Celaphanol A (4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one CHEMBL512226 10016968 ZINC000038304118 3362 NPC4170 C17H20O4 288.14 -0.4521 2.89 3.436 2 3 77.76 6 3 21 0 InChI=1S/C17H20O4/c1-16(2)5-4-6-17(3)10-8-12(19)11(18)7-9(10)13(20)14(21)15(16)17/h7-8,18-19,21H,4-6H2,1-3H3/t17-/m1/s1 MLGLJFWISHCOAE-QGZVFWFLSA-N OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(O)c(c2)O)C NPC112454 Celastrol (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid CHEMBL301982 122724 UNPD43873 NPC112454 C29H38O4 450.28 2.4831 4.21 7.98 4 2 74.6 9 5 33 1 InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 KQJSQWZMSAGSHN-JJWQIEBTSA-N O=C1C=C2C(=CC=C3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2C[C@@](C)(CC3)C(=O)O)C)C)C(=C1O)C NPC9609 Centaureidin 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one CHEMBL77552 5315773 ZINC000003871987 NPC9609 C18H16O8 360.08 -2.38 2.56 0.919 2 3 114.68 10 3 26 0 InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3 BZXULYMZYPRZOG-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC NPC68248 Centaurepensin [(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2S)-3-chloro-2-hydroxy-2-methylpropanoate CHEMBL272221 14021487 ZINC000005395464 3390 NPC68248 C19H24Cl2O7 434.09 0.3625 2.56 0.799 7 3 113.29 11 3 28 0 InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10-,11-,12-,13+,14-,15-,18+,19+/m0/s1 NUVAJKJDTZTFLK-ONCJGSTBSA-N ClC[C@@]1(O)[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)OC(=O)[C@@](CCl)(O)C NPC13470 Cephalexin (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CHEMBL1727 27447;6560168 NPC13470 C16H17N3O4S 347.09 -0.8185 2.34 -1.005 7 3 141.52 8 3 24 0 InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 ZAIPMKNFIOOWCQ-UEKVPHQBSA-N N[C@@H](C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)O)c1ccccc1 NPC67246 Cephalomannine CHEMBL305522 6436208 ZINC000094303206 20796 NPC67246 C45H53NO14 831.35 -0.2695 4.76 4.887 15 4 224.78 26 6 60 2 InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 DBXFAPJCZABTDR-WBYYIXQISA-N C/C=C(/C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O)\C NPC265383 Cepharanone B CHEMBL226772 162739 ZINC000006017925 1695 NPC265383 C17H13NO3 279.09 -0.1852 2.89 3.966 2 1 51.05 5 4 21 0 InChI=1S/C17H13NO3/c1-20-13-8-11-14-12(18-17(11)19)7-9-5-3-4-6-10(9)15(14)16(13)21-2/h3-8H,1-2H3,(H,18,19) YHQIYHDLBZXUON-UHFFFAOYSA-N COc1c(OC)cc2c3c1c1ccccc1cc3N=C2O NPC73492 Cepharanthine CHEMBL449782 10206 ZINC000030726863 NPC73492 C37H38N2O6 606.27 0.0749 4.65 6.025 2 0 61.86 6 7 45 1 InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1 YVPXVXANRNDGTA-WDYNHAJCSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C NPC470995 Ceramicine E CHEMBL2335023 51041019 NPC470995 C27H32O7 468.21 -0.6761 3.66 1.599 6 1 101.8 8 7 34 0 InChI=1S/C27H32O7/c1-13(28)33-18-20-26(4,22(30)19-23(34-19)27(20)12-32-27)17-7-9-24(2)15(14-8-10-31-11-14)5-6-16(24)25(17,3)21(18)29/h6,8,10-11,15,17-21,23,29H,5,7,9,12H2,1-4H3/t15-,17-,18+,19+,20+,21+,23+,24-,25-,26+,27-/m0/s1 PMTSZEDSTPUOTP-QWWQISINSA-N CC(=O)O[C@H]1[C@@H](O)[C@@]2(C)C3=CC[C@H]([C@]3(C)CC[C@@H]2[C@@]2([C@@H]1[C@@]1(CO1)[C@H]1[C@@H](C2=O)O1)C)c1cocc1 NPC302987 Ceramicine F (4R,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-4-carbaldehyde CHEMBL2335024 51041020 UNPD200008 NPC302987 C26H32O5 424.22 0.0781 3.77 2.963 4 2 87.74 8 5 31 0 InChI=1S/C26H32O5/c1-23(14-27)10-8-19(28)26(4)18-7-11-24(2)16(15-9-12-31-13-15)5-6-17(24)25(18,3)22(30)20(29)21(23)26/h6,8-10,12-14,16,18,20-22,29-30H,5,7,11H2,1-4H3/t16-,18-,20+,21-,22+,23-,24-,25-,26-/m0/s1 FMPMGORTBBATND-RTBHCFDSSA-N O=C[C@]1(C)C=CC(=O)[C@]2([C@H]1[C@@H](O)[C@@H](O)[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@H]2c1ccoc1)C)C)C NPC92979 Ceramicine G methyl (4R,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-4-carboxylate CHEMBL2335025 51041021 UNPD200010 NPC92979 C27H34O6 454.24 0.2817 3.77 2.87 5 2 96.97 10 5 33 0 InChI=1S/C27H34O6/c1-24-11-8-18-26(3,17(24)7-6-16(24)15-10-13-33-14-15)22(30)20(29)21-25(2,23(31)32-5)12-9-19(28)27(18,21)4/h7,9-10,12-14,16,18,20-22,29-30H,6,8,11H2,1-5H3/t16-,18-,20+,21-,22+,24-,25+,26-,27-/m0/s1 OBHWVBQIRYCJIX-WAXOFRPGSA-N COC(=O)[C@]1(C)C=CC(=O)[C@]2([C@H]1[C@@H](O)[C@@H](O)[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@H]2c1cocc1)C)C)C NPC155939 Ceramicine I CHEMBL2335027 51041218 UNPD200009 NPC155939 C28H34O6 466.24 0.3943 3.88 1.494 5 1 85.97 9 6 34 0 InChI=1S/C28H34O6/c1-15(29)34-21-12-19-27(4,18-7-6-17(26(18,21)3)16-9-11-32-13-16)24(31)22-23-25(2,14-33-22)10-8-20(30)28(19,23)5/h7-11,13,17,19,21-24,31H,6,12,14H2,1-5H3/t17-,19-,21-,22+,23-,24+,25-,26-,27-,28-/m0/s1 PCOIBLURWHFKMR-XWQWWSFPSA-N CC(=O)O[C@H]1C[C@H]2[C@@](C3=CC[C@H]([C@]13C)c1cocc1)(C)[C@H](O)[C@H]1[C@@H]3[C@]2(C)C(=O)C=C[C@@]3(C)CO1 NPC33938 Ceramicines A [(4S,5R,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-4,7-dihydroxy-8,10,13-trimethyl-1-oxo-5,6,7,9,11,12,16,17-octahydro-4H-cyclopenta[a]phenanthren-6-yl] acetate CHEMBL457896 24948959 UNPD84568 NPC33938 C26H32O6 440.22 -0.3085 3.66 2.224 5 2 96.97 9 5 32 0 InChI=1S/C26H32O6/c1-14(27)32-22-21-17(28)6-8-20(29)26(21,4)19-9-11-24(2)16(15-10-12-31-13-15)5-7-18(24)25(19,3)23(22)30/h6-8,10,12-13,16-17,19,21-23,28,30H,5,9,11H2,1-4H3/t16-,17-,19-,21+,22+,23+,24-,25-,26-/m0/s1 DTSROXJVONSDFR-ZFOFYTLHSA-N CC(=O)O[C@H]1[C@@H](O)[C@@]2(C)C3=CC[C@H]([C@]3(C)CC[C@@H]2[C@@]2([C@@H]1[C@@H](O)C=CC2=O)C)c1cocc1 NPC196846 Ceramicines B CHEMBL515208 42609928 UNPD104382 NPC196846 C26H32O4 408.23 0.5883 3.88 2.628 3 1 59.67 6 6 30 0 InChI=1S/C26H32O4/c1-23-10-8-19(27)26(4)18-7-11-24(2)16(15-9-12-29-13-15)5-6-17(24)25(18,3)22(28)20(21(23)26)30-14-23/h6,8-10,12-13,16,18,20-22,28H,5,7,11,14H2,1-4H3/t16-,18-,20+,21-,22+,23-,24-,25-,26-/m0/s1 AEPJQKVEJDKGIZ-RTBHCFDSSA-N O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)c1cocc1)(C)C(=O)C=C3)C NPC141538 Ceramicines C CHEMBL457713 42609929 UNPD140458 NPC141538 C30H36O6 492.25 1.5383 4.1 1.967 5 1 85.97 10 6 36 0 InChI=1S/C30H36O6/c1-16(2)26(33)36-22-13-20-29(5,19-8-7-18(28(19,22)4)17-10-12-34-14-17)25(32)23-24-27(3,15-35-23)11-9-21(31)30(20,24)6/h8-12,14,18,20,22-25,32H,1,7,13,15H2,2-6H3/t18-,20-,22-,23+,24-,25+,27-,28-,29-,30-/m0/s1 KVENECVQNDUZLK-GAEFUUMCSA-N O=C(C(=C)C)O[C@H]1C[C@H]2[C@@](C3=CC[C@H]([C@]13C)c1ccoc1)(C)[C@H](O)[C@H]1[C@@H]3[C@]2(C)C(=O)C=C[C@@]3(C)CO1 NPC469486 Cercosporin CHEMBL1080283 NPC469486 C29H26O10 534.15 -2.9977 3.55 0.159 6 4 151.98 14 6 39 0 InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-33H,5-6,9H2,1-4H3 DGAZLNHJYDOWLG-UHFFFAOYSA-N COC1=C(CC(O)C)c2c3C(=C(OC)C(=O)c4c3c3c5c2c(C1=O)c(O)cc5OCOc3cc4O)CC(O)C NPC193198 Cespihypotin R CHEMBL509380 25178793 UNPD38005 NPC193198 C20H26O3 314.19 2.332 3.33 3.186 3 0 43.37 3 3 23 0 InChI=1S/C20H26O3/c1-12-5-6-14-7-8-16-18(20(14,3)4)17(23-19(16)22)11-13(2)10-15(21)9-12/h10,14,17H,1,5-9,11H2,2-4H3/b13-10+/t14-,17-/m1/s1 YKYLWLYNDKXVIF-MKLFLIHKSA-N C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@H](C/C(=C/C(=O)C1)/C)OC3=O NPC79573 Cespihypotin T (1R,7E,10S,11S)-10,11-dihydroxy-8,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-7-ene-6,12-dione CHEMBL510203 25147575 UNPD21535 NPC79573 C19H28O4 320.2 0.8496 3.11 1.749 4 2 74.6 5 2 23 0 InChI=1S/C19H28O4/c1-12-5-6-14-7-8-16(21)19(23,18(14,3)4)17(22)11-13(2)10-15(20)9-12/h10,14,17,22-23H,1,5-9,11H2,2-4H3/b13-10+/t14-,17+,19-/m1/s1 BGLFCTUQGKZUGQ-WFHDAKLFSA-N C/C/1=C\C(=O)CC(=C)CC[C@H]2C([C@@]([C@H](C1)O)(O)C(=O)CC2)(C)C NPC232426 Cespihypotin V CHEMBL509616 25178967 UNPD173542 NPC232426 C20H28O4 332.2 1.8295 3.22 2.385 4 2 66.76 5 3 24 0 InChI=1S/C20H28O4/c1-12-5-6-14-7-8-16-17(19(14,3)4)20(23,24-18(16)22)11-13(2)10-15(21)9-12/h10,14-15,21,23H,1,5-9,11H2,2-4H3/b13-10+/t14-,15+,20+/m1/s1 NAXRGDYBDAKNAZ-XBKCGROWSA-N C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](C/C(=C/[C@H](C1)O)/C)(O)OC3=O NPC291158 Cetostearyl Alcohol octadecan-1-ol CHEMBL24640 8221 UNPD62856 39473 NPC291158 C18H38O 270.29 -5.0054 3.33 8.817 1 1 20.23 18 0 19 2 InChI=1S/C18H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h19H,2-18H2,1H3 GLDOVTGHNKAZLK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCO NPC181516 Cetyl Alcohol hexadecan-1-ol CHEMBL706 2682 UNPD44098 32930 NPC181516 C16H34O 242.26 -4.4294 3.11 7.679 1 1 20.23 16 0 17 2 InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 BXWNKGSJHAJOGX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCO NPC274384 Cgmp 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purin-6-one CHEMBL395336 24316 UNPD181804 NPC274384 C10H12N5O7P 345.05 -1.542 1.13 -2.712 12 5 181.32 4 4 23 1 InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 ZOOGRGPOEVQQDX-UUOKFMHZSA-N O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1[nH]c(=N)nc2O NPC71664 Chalcone (E)-1,3-diphenylprop-2-en-1-one CHEMBL7976 637760 UNPD137462 NPC71664 C15H12O 208.09 0.0973 3 6.912 1 0 17.07 3 2 16 1 InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+ DQFBYFPFKXHELB-VAWYXSNFSA-N O=C(c1ccccc1)/C=C/c1ccccc1 NPC271741 Chamaeflavone A (2R,3S)-5,7-dihydroxy-3-[(2R,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL2375491 71712662 UNPD217078 NPC271741 C32H26O10 570.15 -3.1708 3.88 2.362 2 4 151.98 11 6 42 0 InChI=1S/C32H26O10/c1-39-19-9-5-16(6-10-19)32-28(30(38)26-22(36)13-20(40-2)14-24(26)42-32)27-29(37)25-21(35)11-18(34)12-23(25)41-31(27)15-3-7-17(33)8-4-15/h3-14,27-28,31-36H,1-2H3/t27-,28-,31+,32+/m1/s1 BFPJOJFVZXWMSM-CKROWEISSA-N COc1ccc(cc1)[C@@H]1Oc2cc(OC)cc(c2C(=O)[C@H]1[C@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O NPC22760 Chamazulene 7-ethyl-1,4-dimethylazulene CHEMBL495665 10719 UNPD150706 3464 NPC22760 C14H16 184.13 1.5909 3 7.476 0 0 0 4 2 14 1 InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3 GXGJIOMUZAGVEH-UHFFFAOYSA-N CCc1ccc(c2c(c1)c(C)cc2)C NPC473995 Chamuvarinin (2S)-4-[(13R)-13-[(2R,5R)-5-[5-(6-hexyloxan-2-yl)oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one CHEMBL457676 11342455 NPC473995 C37H64O6 604.47 -7.6037 4.87 10.595 6 1 74.22 24 4 43 2 InChI=1S/C37H64O6/c1-3-4-5-15-19-30-20-17-22-33(41-30)34-25-26-36(43-34)35-24-23-32(42-35)31(38)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)40-37(29)39/h27-28,30-36,38H,3-26H2,1-2H3/t28-,30?,31+,32+,33?,34?,35+,36?/m0/s1 IWOYCFRIFNMRSY-PWPZFVDCSA-N CCCCCCC1CCCC(O1)C1CCC(O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O NPC57105 Chandrananimycin D 2-hydroxy-N-[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]acetamide CHEMBL1224595 46939591 UNPD69513 NPC57105 C15H12N2O5 300.07 -1.8873 2.34 0.081 6 3 111.71 6 3 22 0 InChI=1S/C15H12N2O5/c18-6-8-1-2-13-10(3-8)16-11-4-9(17-15(21)7-19)12(20)5-14(11)22-13/h1-5,18-19H,6-7H2,(H,17,21) OQMHQWLKGNKBET-UHFFFAOYSA-N OCc1ccc2c(c1)nc1c(o2)cc(=O)c(c1)N=C(CO)O NPC201992 Chaparrinone CHEMBL472016 73154 ZINC000004097779 NPC201992 C20H26O7 378.17 -1.2786 2.89 0.226 7 3 113.29 6 5 27 0 InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1 VLYMLZRDCSQUQF-RZUZYEBMSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C)O)C NPC241847 Chartreusin CHEMBL1554674 5281394 UNPD44232 NPC241847 C32H32O14 640.18 -2.5461 3.44 1.353 10 5 199.9 14 7 46 0 InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 PONPPNYZKHNPKZ-RYBWXQSLSA-N CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)Oc2cccc3c2c2oc(=O)c4c5c2c(c3O)c(=O)oc5ccc4C)O[C@@H]([C@@H]1O)C NPC119094 Chebulagic Acid CHEMBL525240 442674 ZINC000169293868 NPC119094 C41H30O27 954.1 -6.8232 3 -1.67 15 13 447.09 18 8 68 2 InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1 HGJXAVROWQLCTP-YABCKIEDSA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O NPC142291 Chebulinic Acid CHEMBL501154 452240 ZINC000169356891 NPC142291 C41H32O27 956.11 -6.8232 3 -0.838 15 13 447.09 25 7 68 3 InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22-,24+,30+,31-,33+,34-,41+/m1/s1 YGVHOSGNOYKRIH-JHSYUSIXSA-N OC(=O)C[C@H]1C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC232514 Cheilanthifoline CHEMBL1209678 5117621 3494 NPC232514 C19H19NO4 325.13 -0.5108 3 1.956 1 1 51.16 3 5 24 0 InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3 FVXCQULKSPVRPK-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1O)Cc1c(C3)c2OCOc2cc1 NPC100079 Chelerythrine 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium CHEMBL13045 2703 ZINC000003872044 NPC100079 C21H18NO4 348.12 -1.7479 3.22 3.37 0 0 40.8 5 5 26 0 InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 LLEJIEBFSOEYIV-UHFFFAOYSA-N COc1c(OC)ccc2c1c[n+](C)c1c2ccc2c1cc1OCOc1c2 NPC294790 Chelidonine CHEMBL496867 197810 ZINC000030727894 NPC294790 C20H19NO5 353.13 -1.2831 3 1.604 2 1 60.39 2 6 26 0 InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 GHKISGDRQRSCII-ZOCIIQOWSA-N CN1Cc2c([C@@H]3[C@H]1c1cc4OCOc4cc1C[C@@H]3O)ccc1c2OCO1 NPC118633 Chelidonine (+) CHEMBL436279 10147 NPC118633 C20H19NO5 353.13 -1.2831 3 1.604 2 1 60.39 2 6 26 0 InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 GHKISGDRQRSCII-UHFFFAOYSA-N CN1Cc2c(C3C1c1cc4OCOc4cc1CC3O)ccc1c2OCO1 NPC171317 Cherimolacyclopeptide C CHEMBL510705 11216146 UNPD57011 NPC171317 C35H48N8O7 692.36 -4.3095 3.66 1.69 15 6 219.36 13 5 50 2 InChI=1S/C35H48N8O7/c1-5-19(2)29-35(50)43-15-9-13-27(43)34(49)42-14-8-12-26(42)33(48)37-18-28(44)38-20(3)30(45)39-21(4)31(46)40-25(32(47)41-29)16-22-17-36-24-11-7-6-10-23(22)24/h6-7,10-11,17,19-21,25-27,29,36H,5,8-9,12-16,18H2,1-4H3,(H,37,48)(H,38,44)(H,39,45)(H,40,46)(H,41,47)/t19-,20-,21-,25-,26-,27-,29-/m0/s1 MGVKXKSMRFXMCF-OAAOFIGVSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@H](C)N=C(CN=C([C@H]2N(C(=O)[C@H]3N(C1=O)CCC3)CCC2)O)O)Cc1c[nH]c2c1cccc2)C NPC237506 Chicoric Acid (2S,3S)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid CHEMBL29660 5470299 UNPD99345 NPC237506 C22H18O12 474.08 -2.095 2.56 1.684 8 6 208.12 17 2 34 2 InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m0/s1 YDDGKXBLOXEEMN-QFZCZCNSSA-N O=C(O[C@@H]([C@@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC54395 Chiisanoside CHEMBL507957 21626427 UNPD143371 3520 NPC54395 C48H74O19 954.48 -2.4457 4.65 2.493 19 10 301.05 27 8 67 3 InChI=1S/C48H74O19/c1-19(2)22-9-12-48(14-13-45(6)24(30(22)48)15-25-40-46(45,7)11-10-23(20(3)4)47(40,8)28(50)16-29(51)63-25)44(60)67-43-37(58)34(55)32(53)27(65-43)18-61-41-38(59)35(56)39(26(17-49)64-41)66-42-36(57)33(54)31(52)21(5)62-42/h21-28,30-43,49-50,52-59H,1,3,9-18H2,2,4-8H3/t21-,22-,23-,24+,25+,26+,27+,28+,30+,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41+,42-,43-,45+,46+,47+,48-/m0/s1 JVLBOZIUMGNKQW-JBPVHNHLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@H]([C@]5([C@H]3[C@@H](C4)OC(=O)C[C@H]5O)C)C(=C)C)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC157868 Chikusetsusaponin Iva (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL1095348 13909684 ZINC000085643466 38860 NPC157868 C42H66O14 794.45 -1.4193 4.54 6.795 14 8 232.9 22 7 56 3 InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1 YOSRLTNUOCHBEA-SGVKAIFKSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC235405 Chikusetsusaponin-Ib [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate CHEMBL1773986 54587154 NPC235405 C53H84O23 1088.54 -4.5599 4.76 3.766 23 13 370.97 33 9 76 3 InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-38(65)34(61)31(58)25(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-39(66)35(62)40(73-43-36(63)32(59)26(21-56)69-43)41(74-46)42(67)75-44-37(64)33(60)30(57)24(19-54)70-44/h8,23-41,43-46,54-66H,9-21H2,1-7H3/t23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,43-,44-,45-,46+,50-,51+,52+,53-/m0/s1 ZGUGZUGPYPBJAQ-CGGDTZFRSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC249848 Chikusetsusaponin-Iv Methyl Ester methyl (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate CHEMBL1773983 54583263 UNPD176883 NPC249848 C48H76O18 940.5 -2.4045 4.76 5.393 18 9 280.82 28 8 66 4 InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-34(56)31(53)29(51)24(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-35(57)32(54)36(37(65-41)38(58)60-8)64-39-33(55)30(52)25(21-50)61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3/t23-,24+,25-,26-,27+,28-,29+,30-,31-,32+,33+,34+,35+,36-,37-,39-,40-,41+,45-,46+,47+,48-/m0/s1 WJHDDPVZYYTSCO-ZXTQJPCGSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)C)C(=O)OC NPC39211 Chikusetsusaponin-Iva Butyl Ester butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate CHEMBL502145 44566502 UNPD16605 35961 NPC39211 C46H74O14 850.51 -1.7837 4.98 8.466 14 7 221.9 26 7 60 4 InChI=1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,38-,39+,43-,44+,45+,46-/m0/s1 UMELIPOCPCVHGJ-GUQBEPFPSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC214484 Chikusetsusaponin-Iva Methyl Ester methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate CHEMBL1773984 637855 UNPD47455 27957 NPC214484 C43H68O14 808.46 -1.1683 4.65 7.116 14 7 221.9 23 7 57 3 InChI=1S/C43H68O14/c1-38(2)15-17-43(37(52)57-35-31(49)28(46)27(45)23(20-44)54-35)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-32(50)29(47)30(48)33(56-36)34(51)53-8/h9,22-33,35-36,44-50H,10-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32+,33-,35-,36+,40-,41+,42+,43-/m0/s1 XPORLJWHBRUXGD-HWIUFREPSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)OC)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC115123 Chinensinaphthol Methyl Ether 9-(3,4-dimethoxyphenyl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one CHEMBL510411 5315828 ZINC000014640995 3532 NPC115123 C22H18O7 394.11 -0.5376 3.11 2.536 2 0 72.45 7 5 29 0 InChI=1S/C22H18O7/c1-24-15-5-4-11(6-16(15)25-2)19-12-7-17-18(29-10-28-17)8-13(12)21(26-3)14-9-27-22(23)20(14)19/h4-8H,9-10H2,1-3H3 SFPLCCUNXOBTQY-UHFFFAOYSA-N COc1cc(ccc1OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)OC NPC35097 Chinensiolide E [(2R,3S,4S,5R,6R)-6-[[(3aS,6R,6aR,8S,9aR,9bS)-6-hydroxy-6-methyl-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4-dihydroxy-5-[2-(4-hydroxyphenyl)acetyl]oxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate CHEMBL507663 16091565 UNPD16906 NPC35097 C37H42O13 694.26 -1.6733 4.1 2.23 11 5 198.51 17 6 50 2 InChI=1S/C37H42O13/c1-18-24-12-13-37(3,45)25-16-26(19(2)30(25)33(24)50-35(18)44)47-36-34(49-29(41)15-21-6-10-23(39)11-7-21)32(43)31(42)27(48-36)17-46-28(40)14-20-4-8-22(38)9-5-20/h4-11,24-27,30-34,36,38-39,42-43,45H,1-2,12-17H2,3H3/t24-,25+,26-,27+,30-,31+,32-,33-,34+,36+,37+/m0/s1 GDSPNUSHQQYFSK-MCOQXLJUSA-N O=C(Cc1ccc(cc1)O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2CC[C@@]3(C)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)Cc1ccc(cc1)O NPC88121 Chinomethionat 6-methyl-[1,3]dithiolo[4,5-b]quinoxalin-2-one CHEMBL1595865 17109 35240 NPC88121 C10H6N2OS2 233.99 2.2181 2.01 2.228 3 0 93.45 1 3 15 0 InChI=1S/C10H6N2OS2/c1-5-2-3-6-7(4-5)12-9-8(11-6)14-10(13)15-9/h2-4H,1H3 FBQQHUGEACOBDN-UHFFFAOYSA-N Cc1ccc2c(c1)nc1c(n2)sc(=O)s1 NPC329180 Chisomicine A CHEMBL1782585 53356104 NPC329180 C32H38O8 550.26 2.1856 4.1 2.954 7 0 109.11 13 5 40 0 InChI=1S/C32H38O8/c1-7-18(2)29(36)39-25-9-8-20-21(32(5)23(15-26(34)37-6)31(25,4)16-24(32)33)10-12-30(3)22(20)14-27(35)40-28(30)19-11-13-38-17-19/h7-9,11,13,17,21,23,25,28H,10,12,14-16H2,1-6H3/b9-8-,18-7+/t21-,23-,25+,28-,30+,31+,32+/m0/s1 XVHXALVCAPLJJX-TXTGMHMPSA-N COC(=O)C[C@H]1[C@@]2(C)CC(=O)[C@]1(C)[C@H]1CC[C@@]3(C(=C1C=C[C@H]2OC(=O)/C(=C/C)/C)CC(=O)O[C@H]3c1ccoc1)C NPC78594 Chloraeudolide (4aR,5R,8R,8aR,9aS)-5,8,9a-trihydroxy-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one CHEMBL1669185 50993975 ZINC000066078177 NPC78594 C15H22O5 282.15 -0.0401 2.56 -0.026 5 3 86.99 6 3 20 0 InChI=1S/C15H22O5/c1-8-9-6-10-13(2,7-15(9,19)20-12(8)17)11(16)4-5-14(10,3)18/h10-11,16,18-19H,4-7H2,1-3H3/t10-,11-,13-,14-,15+/m1/s1 BWOFLNFAFOQHRS-BBIZWXPBSA-N O=C1O[C@@]2(C(=C1C)C[C@@H]1[C@](C2)(C)[C@H](O)CC[C@@]1(C)O)O NPC320231 Chlorajapolide A CHEMBL1668789 50993826 NPC320231 C15H16O4 260.1 0.279 2.67 -0.077 4 1 63.6 4 4 19 0 InChI=1S/C15H16O4/c1-6-11-10(19-14(6)18)4-15(2)9-3-7(9)8(5-16)12(15)13(11)17/h5,7,9-10,13,17H,3-4H2,1-2H3/t7-,9-,10+,13+,15+/m1/s1 UGOMZSBOIHRNKE-BVWZFGMISA-N O=CC1=C2[C@@H](O)C3=C(C)C(=O)O[C@H]3C[C@]2([C@H]2[C@@H]1C2)C NPC319861 Chlorajapolide B CHEMBL1668790 50993898 NPC319861 C15H16O4 260.1 0.4495 2.67 -0.035 4 1 55.76 3 5 19 0 InChI=1S/C15H16O4/c1-5-9-8(18-13(5)16)4-15(2)7-3-6(7)10-11(15)12(9)19-14(10)17/h6-8,12,14,17H,3-4H2,1-2H3/t6-,7+,8-,12-,14-,15-/m0/s1 IIFNVNIPMCRQPC-YIEVAYSQSA-N O[C@H]1O[C@@H]2C3=C1[C@H]1C[C@H]1[C@]3(C)C[C@H]1C2=C(C)C(=O)O1 NPC321385 Chlorajapolide C CHEMBL1669180 50993899 NPC321385 C15H18O3 246.13 0.9896 2.78 0.407 3 1 46.53 4 4 18 0 InChI=1S/C15H18O3/c1-7-8-3-12-10(6-16)9-4-11(9)15(12,2)5-13(8)18-14(7)17/h9,11,13,16H,3-6H2,1-2H3/t9-,11-,13+,15+/m1/s1 MTQDWDRXGBDENC-RNKJKDHYSA-N OCC1=C2CC3=C(C)C(=O)O[C@H]3C[C@]2([C@H]2[C@@H]1C2)C NPC329435 Chlorajapolide D CHEMBL1669181 50993900 NPC329435 C15H20O4 264.14 -0.2733 2.67 0.506 4 2 66.76 5 4 19 0 InChI=1S/C15H20O4/c1-7-8-3-12-14(2,5-11(8)19-13(7)17)9-4-10(9)15(12,18)6-16/h9-12,16,18H,3-6H2,1-2H3/t9-,10+,11+,12-,14+,15-/m1/s1 QKAOLXBSWUJRPA-NBVFDPJVSA-N OC[C@@]1(O)[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(C)C(=O)O[C@H]1C2)C NPC161775 Chlorajapolide E CHEMBL1669182 50993901 UNPD165717 NPC161775 C18H24O7 352.15 -1.1003 2.67 0.152 7 2 102.29 10 4 25 0 InChI=1S/C18H24O7/c1-8(20)24-7-11-9-4-12(9)17(2)13(11)5-14-10(6-19)15(21)25-18(14,23-3)16(17)22/h9,11-13,16,19,22H,4-7H2,1-3H3/t9-,11-,12-,13+,16+,17+,18-/m1/s1 OUJYYGQZMSBQBK-JJPRHFNDSA-N OCC1=C2C[C@H]3[C@H](COC(=O)C)[C@@H]4[C@H]([C@@]3([C@@H]([C@@]2(OC1=O)OC)O)C)C4 NPC85670 Chlorajaposide CHEMBL1669183 53316475 UNPD33727 NPC85670 C21H28O8 408.18 -0.5291 2.89 0.896 8 4 125.68 9 5 29 0 InChI=1S/C21H28O8/c1-8-10-4-13(10)20(3)7-21(12(5-11(8)20)9(2)18(26)28-21)29-19-17(25)16(24)15(23)14(6-22)27-19/h10-11,13-17,19,22-25H,1,4-7H2,2-3H3/t10-,11+,13-,14-,15-,16+,17-,19+,20-,21-/m1/s1 DIHJSNVGGKCCRW-IFIACUTQSA-N OC[C@H]1O[C@@H](O[C@]23OC(=O)C(=C3C[C@@H]3[C@](C2)(C)[C@@H]2C[C@@H]2C3=C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC125416 Chlorhexidine 2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine CHEMBL790 88536661;5360566;2713;9552079;5353524 NPC125416 C22H30Cl2N10 504.2 -0.4956 2.56 6.994 10 10 167.58 19 2 34 3 InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) GHXZTYHSJHQHIJ-UHFFFAOYSA-N N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl NPC158994 Chloroacetic Acid 2-chloroacetic acid CHEMBL14090 300 32950 NPC158994 C2H3ClO2 93.98 0.3027 1.35 0.157 2 1 37.3 3 0 5 0 InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5) FOCAUTSVDIKZOP-UHFFFAOYSA-N OC(=O)CCl NPC302857 Chlorogenic Acid (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid CHEMBL284616 1794427 UNPD106185 43337 NPC302857 C16H18O9 354.1 -2.1962 2.23 -0.447 7 6 164.75 11 2 25 1 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 CWVRJTMFETXNAD-JUHZACGLSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC295492 Chlorogenic Acid Methyl Ester methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate CHEMBL416955 6476139 ZINC000006482465 40048 NPC295492 C17H20O9 368.11 -1.9452 2.34 -0.126 7 5 153.75 12 2 26 0 InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1 MZNIJRAPCCELQX-AWOKGZDASA-N COC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O NPC296734 Chlorogenin CHEMBL2047364 12303065 UNPD125591 NPC296734 C27H44O4 432.32 -0.4255 3.99 5.432 4 2 58.92 6 6 31 1 InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1 PZNPHSFXILSZTM-JUGSJECZSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@H](O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NPC476464 Chloroquine 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine CHEMBL76 2719 NPC476464 C18H26ClN3 319.18 0.479 3 4.148 3 1 28.16 12 2 22 0 InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) WHTVZRBIWZFKQO-UHFFFAOYSA-N CCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC NPC245531 Chlorothalonil 2,4,5,6-tetrachlorobenzene-1,3-dicarbonitrile CHEMBL468167 15910 NPC245531 C8Cl4N2 263.88 3.0466 1.68 1.876 2 0 47.58 4 1 14 0 InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14 CRQQGFGUEAVUIL-UHFFFAOYSA-N N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl NPC269877 Cholecalciferol (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol CHEMBL1042 5280795 UNPD41501 NPC269877 C27H44O 384.34 1.7669 4.32 9.896 1 1 20.23 11 3 28 1 InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 QYSXJUFSXHHAJI-YRZJJWOYSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C NPC228994 Cholestan-3Beta,5Alpha,6Beta-Triol (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol CHEMBL1278089 91498 UNPD115348 NPC228994 C27H48O3 420.36 0.4131 4.1 9.006 3 3 60.69 13 4 30 1 InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1 YMMFNKXZULYSOQ-RUXQDQFYSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C NPC158208 Cholestane-3Beta,5Alpha,6Beta,7Beta-Tetrol (3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol CHEMBL1825079 56678658 UNPD145993 NPC158208 C27H48O4 436.36 -0.3532 3.99 8.194 4 4 80.92 14 4 31 1 InChI=1S/C27H48O4/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26,31)24(30)23(22)29/h16-24,28-31H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22+,23-,24-,25-,26-,27+/m1/s1 XOUZTYUNBKJPDT-HTYANLOZSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C NPC28657 Cholesterol (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL112570 5997 UNPD1395 NPC28657 C27H46O 386.35 1.5548 4.32 10.518 1 1 20.23 11 4 28 1 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 HVYWMOMLDIMFJA-DPAQBDIFSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C NPC136014 Choline 2-hydroxyethyl(trimethyl)azanium CHEMBL920 305 UNPD68255 32959 NPC136014 C5H14NO 104.11 -1.5741 1.79 -0.837 1 1 20.23 6 0 7 0 InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 OEYIOHPDSNJKLS-UHFFFAOYSA-N OCC[N+](C)(C)C NPC53276 Chonemorphine (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine CHEMBL498645 165208 ZINC000006030256 NPC53276 C23H42N2 346.33 0.3463 3.77 6.901 2 1 29.26 8 4 25 1 InChI=1S/C23H42N2/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3/h15-21H,6-14,24H2,1-5H3/t15-,16-,17-,18-,19+,20-,21-,22-,23+/m0/s1 MJGLREGOLPEPID-GHKGYAFRSA-N N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C NPC279916 Chromone chromen-4-one CHEMBL13311 10286 UNPD224437 23588 NPC279916 C9H6O2 146.04 -0.5778 2.23 2.318 1 0 26.3 0 2 11 0 InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H OTAFHZMPRISVEM-UHFFFAOYSA-N O=c1ccoc2c1cccc2 NPC67367 Chrysanthemic Acid 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid CHEMBL1437285 2743 NPC67367 C10H16O2 168.12 1.955 2.34 2.533 2 1 37.3 7 1 12 0 InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12) XLOPRKKSAJMMEW-UHFFFAOYSA-N CC(=CC1C(C1(C)C)C(=O)O)C NPC252860 Chrysanthemic Acid, Ethyl Ester ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate CHEMBL1596099 7334 NPC252860 C12H20O2 196.15 2.4564 2.56 3.277 2 0 26.3 9 1 14 0 InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3 VIMXTGUGWLAOFZ-UHFFFAOYSA-N CCOC(=O)C1C(C1(C)C)C=C(C)C NPC62755 Chrysanthemyl Alcohol [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanol CHEMBL1318346 110685 NPC62755 C10H18O 154.14 1.5847 2.45 2.646 1 1 20.23 7 1 11 0 InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3 HIPIENNKVJCMAP-UHFFFAOYSA-N OCC1C(C1(C)C)C=C(C)C NPC66270 Chrysene chrysene CHEMBL85685 9171 UNPD107282 NPC66270 C18H12 228.09 0 3.44 9.69 0 0 0 0 4 18 1 InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H WDECIBYCCFPHNR-UHFFFAOYSA-N c1ccc2c(c1)c1ccc3c(c1cc2)cccc3 NPC78540 Chrysin 5,7-dihydroxy-2-phenylchromen-4-one CHEMBL117 5281607 ZINC000003872070 40930 NPC78540 C15H10O4 254.06 -1.4242 2.67 3.163 1 2 66.76 3 3 19 0 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H RTIXKCRFFJGDFG-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1 NPC278556 Chrysin Dimethyl Ether 5,7-dimethoxy-2-phenylchromen-4-one CHEMBL275391 88881 UNPD34141 40674 NPC278556 C17H14O4 282.09 -0.6072 2.89 4.201 1 0 44.76 5 3 21 0 InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3 JRFZSUMZAUHNSL-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(cc2=O)c1ccccc1 NPC471683 Chryslandicin 1,4,5-trihydroxy-2-methyl-6-(4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl)anthracene-9,10-dione CHEMBL3104733 13940830 NPC471683 C30H20O9 524.11 -2.5541 3.77 1.23 4 6 172.59 9 6 39 1 InChI=1S/C30H20O9/c1-11-8-16-22(18(32)9-11)29(38)21-14(4-3-5-17(21)31)30(16,39)15-7-6-13-20(27(15)36)28(37)23-19(33)10-12(2)25(34)24(23)26(13)35/h3-10,31-34,36,39H,1-2H3 YRUMLFPFVRGJGH-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(O)(c1ccc3c(c1O)C(=O)c1c(C3=O)c(O)c(cc1O)C)c1c(C2=O)c(O)ccc1 NPC183950 Chrysoeriol 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one CHEMBL214321 5280666 UNPD79322 40915 NPC183950 C16H12O6 300.06 -1.9363 2.56 1.123 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 SCZVLDHREVKTSH-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O NPC199463 Chrysoobtusin 2-hydroxy-1,6,7,8-tetramethoxy-3-methylanthracene-9,10-dione CHEMBL461085 155381 ZINC000006070309 28500 NPC199463 C19H18O7 358.11 -0.5531 2.78 0.603 2 1 91.29 10 3 26 0 InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3 ZMDXTRSTKHTSCE-UHFFFAOYSA-N COc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cc(c(c1OC)O)C NPC282923 Chrysophanol 1,8-dihydroxy-3-methylanthracene-9,10-dione CHEMBL41092 10208 UNPD84919 32407 NPC282923 C15H10O4 254.06 -0.8062 2.67 1.627 2 2 74.6 3 3 19 0 InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 LQGUBLBATBMXHT-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1 NPC261004 Chrysosplenol B 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxychromen-4-one CHEMBL33256 5281608 ZINC000005999141 29574 NPC261004 C19H18O8 374.1 -1.9715 2.67 1.438 2 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 NBVTYGIYKCPHQN-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)OC)O)c(c(=O)c2c(c1OC)O)OC NPC18772 Chrysosplenol D 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one CHEMBL491366 5280699 ZINC000006017650 35051 NPC18772 C18H16O8 360.08 -2.38 2.56 1.348 2 3 114.68 10 3 26 0 InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3 BYWLLSQTJBXAPV-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(c(c1)O)O NPC219876 Cianidanol (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL311498 9064 UNPD108574 36192 NPC219876 C15H14O6 290.08 -2.494 2.45 0.406 1 5 110.38 6 3 21 0 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)O)O NPC217052 Cichoric Acid (2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid CHEMBL282731 5281764 ZINC000004098726 33208 NPC217052 C22H18O12 474.08 -2.095 2.56 1.684 8 6 208.12 17 2 34 2 InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1 YDDGKXBLOXEEMN-IABMMNSOSA-N O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC291437 Cicutoxin (8E,10E,12E,14R)-heptadeca-8,10,12-trien-4,6-diyne-1,14-diol CHEMBL140367 25265910 ZINC000001531097 3637 NPC291437 C17H22O2 258.16 0.8745 3.11 3.739 2 2 40.46 10 0 19 0 InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,12,15,17-19H,2,11,13-14,16H2,1H3/b6-4+,10-8+,15-12+/t17-/m1/s1 FQVNSJQTSOVRKZ-JNRDBWBESA-N CCC[C@H](/C=C/C=C/C=C/C#CC#CCCCO)O NPC114120 Ciliatoside A 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-4-hydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one CHEMBL497767 10462924 UNPD76157 3638 NPC114120 C36H40O19 776.22 -4.8272 3.33 -1.479 14 7 260.21 19 8 55 2 InChI=1S/C36H40O19/c1-45-21-6-15-16(7-22(21)46-2)30(17-8-47-32(43)25(17)24(15)14-3-4-20-23(5-14)53-13-52-20)54-35-31(55-34-29(42)27(40)19(38)10-49-34)36(44,12-51-35)11-50-33-28(41)26(39)18(37)9-48-33/h3-7,18-19,26-29,31,33-35,37-42,44H,8-13H2,1-2H3/t18-,19+,26+,27+,28-,29-,31+,33+,34+,35+,36-/m1/s1 WTNBRCRYRLAZFO-DSUIHCPPSA-N COc1cc2c(cc1OC)c(O[C@@H]1OC[C@]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)(O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(c2c2ccc3c(c2)OCO3)C(=O)OC1 NPC286301 Ciliatoside B 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3-[(2S,3R,4S,5S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one CHEMBL445172 10557698 UNPD145803 NPC286301 C41H48O23 908.26 -6.2359 3.44 -3.245 18 9 319.13 24 9 64 3 InChI=1S/C41H48O23/c1-52-23-6-17-18(7-24(23)53-2)31(19-8-54-35(49)27(19)26(17)16-3-4-22-25(5-16)61-15-60-22)62-39-34(41(51,14-59-39)13-57-36-29(46)28(45)20(43)9-55-36)64-37-30(47)32(21(44)10-56-37)63-38-33(48)40(50,11-42)12-58-38/h3-7,20-21,28-30,32-34,36-39,42-48,50-51H,8-15H2,1-2H3/t20-,21+,28+,29-,30-,32+,33+,34+,36+,37+,38+,39+,40-,41-/m1/s1 WXAISWUHCSJJHM-FEXIVYOSSA-N COc1cc2c(cc1OC)c(O[C@@H]1OC[C@]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)(O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1c(c2c2ccc3c(c2)OCO3)C(=O)OC1 NPC312328 Cimicifugenol CHEMBL226240 44423584 UNPD164340 3651 NPC312328 C30H48O 424.37 3.6073 4.65 10.652 1 1 20.23 12 5 31 1 InChI=1S/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,13,21,23-25,31H,8,10-12,14-19H2,1-7H3/t21-,23+,24+,25+,27-,28+,29-,30+/m1/s1 QQEBZBZJWRBJTK-LWMHBJGISA-N CC(=CCC[C@H](C1=CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C NPC283081 Cimicifugic Acid A (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid CHEMBL517537 6449879 ZINC000015219306 NPC283081 C21H20O11 448.1 -2.2234 2.56 0.636 7 6 191.05 17 2 32 1 InChI=1S/C21H20O11/c1-31-16-9-11(2-6-14(16)23)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-3-5-13(22)15(24)8-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1 LIJMMUDJSMCVDJ-ZHBFVYIWSA-N COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(c(c2)O)O)O)C(=O)O)ccc1O NPC221383 Cimicifugic Acid B (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid CHEMBL500586 6449880 UNPD43110 NPC221383 C21H20O11 448.1 -2.2234 2.56 0.636 7 6 191.05 17 2 32 1 InChI=1S/C21H20O11/c1-31-16-6-3-11(8-15(16)24)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-2-5-13(22)14(23)9-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1 YVHLLZXSGPDXOA-ZHBFVYIWSA-N COc1ccc(cc1O)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O NPC143892 Cimicifugic Acid G (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid CHEMBL479308 11655574 UNPD100540 NPC143892 C22H22O11 462.12 -1.8149 2.67 1.155 7 5 180.05 18 2 33 1 InChI=1S/C22H22O11/c1-31-16-7-4-12(10-17(16)32-2)5-8-18(25)33-19(20(26)27)22(30,21(28)29)11-13-3-6-14(23)15(24)9-13/h3-10,19,23-24,30H,11H2,1-2H3,(H,26,27)(H,28,29)/b8-5+/t19-,22-/m1/s1 YMPYAGUNPNITIL-AHKCGJDQSA-N COc1cc(/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc2ccc(c(c2)O)O)O)C(=O)O)ccc1OC NPC166456 Cinchonain Ia (2R,3R,10S)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one CHEMBL401058 10456516 ZINC000005838202 3680 NPC166456 C24H20O9 452.11 -3.1415 3.11 1.465 2 6 156.91 8 5 33 1 InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1 LKCOZWLUAKSRQM-IBUUURQNSA-N O=C1Oc2cc(O)c3c(c2[C@@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O NPC7543 Cinchonain Ib (2R,3R,10R)-2,10-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-f]chromen-8-one CHEMBL251476 442675 ZINC000004098611 3681 NPC7543 C24H20O9 452.11 -3.1415 3.11 1.465 2 6 156.91 8 5 33 1 InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1 LKCOZWLUAKSRQM-UMAWSMADSA-N O=C1Oc2cc(O)c3c(c2[C@H](C1)c1ccc(c(c1)O)O)O[C@@H]([C@@H](C3)O)c1ccc(c(c1)O)O NPC203754 Cinchonidine (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol CHEMBL533841 101744 UNPD33390 NPC203754 C19H22N2O 294.17 -0.4618 3.22 3.317 3 1 36.36 4 2 22 0 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18-,19+/m0/s1 KMPWYEUPVWOPIM-KODHJQJWSA-N C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cccc2)O NPC150048 Cinchonine (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol CHEMBL588619 90454 UNPD148374 NPC150048 C19H22N2O 294.17 -0.4618 3.22 3.317 3 1 36.36 4 2 22 0 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1 KMPWYEUPVWOPIM-QAMTZSDWSA-N C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cccc2)O NPC235059 Cinnamaldehyde (E)-3-phenylprop-2-enal CHEMBL293492 637511 UNPD152606 43345 NPC235059 C9H8O 132.06 0.1687 2.34 3.985 1 0 17.07 2 1 10 0 InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ KJPRLNWUNMBNBZ-QPJJXVBHSA-N O=C/C=C/c1ccccc1 NPC206800 Cinnamic Acid (E)-3-phenylprop-2-enoic acid CHEMBL27246 444539 UNPD161812 40044 NPC206800 C9H8O2 148.05 0.1213 2.23 3.904 2 1 37.3 3 1 11 0 InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ WBYWAXJHAXSJNI-VOTSOKGWSA-N OC(=O)/C=C/c1ccccc1 NPC174314 Cinnamodial [(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] acetate CHEMBL373458 442354 ZINC000004098248 NPC174314 C17H24O5 308.16 -0.0971 2.78 3.144 5 1 80.67 9 2 22 0 InChI=1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1 UKLMEFSRPRDOLD-YQFWSFKMSA-N O=CC1=C[C@@H](OC(=O)C)[C@@H]2[C@]([C@@]1(O)C=O)(C)CCCC2(C)C NPC4809 Cinnamtannin B1 CHEMBL540956 475277 UNPD177517 NPC4809 C45H36O18 864.19 -7.492 4.43 0.364 3 14 320.14 18 10 63 1 InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 BYSRPHRKESMCPO-LQNPQWRQSA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H]1c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O NPC86630 Cinnamtannin B2 CHEMBL410924 16130973 UNPD181677 3725 NPC86630 C60H48O24 1152.25 -10.1793 5.42 0.123 4 19 430.52 25 13 84 1 InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49+,50-,51-,52-,53-,54-,55-,59-,60-/m1/s1 QRQAODSINXAOBF-UKTWWWBFSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@]1(Oc3c([C@@H]2[C@H]1O)c1O[C@H](c2ccc(c(c2)O)O)[C@@H]([C@H](c1c(c3)O)c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC157380 Cinobufagin CHEMBL250785 11969542 ZINC000004215351 NPC157380 C26H34O6 442.24 -0.4843 3.66 3.823 6 1 85.36 7 6 32 0 InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 SCULJPGYOQQXTK-OLRINKBESA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C NPC213761 Cinobufotalin CHEMBL517341 259776 ZINC000004916381 NPC213761 C26H34O7 458.23 -0.9234 3.55 2.28 7 2 105.59 8 6 33 0 InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1 KBKUJJFDSHBPPA-ZNCGZLKOSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C NPC104071 Cirensenoside O [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1171448 169187 ZINC000253806924 39993 NPC104071 C48H78O17 926.52 -2.7684 4.87 4.946 17 10 274.75 27 8 65 2 InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,45-,46+,47+,48-/m0/s1 QDUNASUIHMLOJM-VYEWMGKISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H](C5(C)C)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC133463 Cirrhopetalanthin 1-(2,7-dihydroxy-4-methoxyphenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol CHEMBL359501 9982511 ZINC000015274407 35372 NPC133463 C30H22O6 478.14 -1.9448 4.1 4.992 0 4 99.38 9 6 36 0 InChI=1S/C30H22O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3-14,31-34H,1-2H3 CNLFNDMTGHNGIV-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1cc2)O)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC NPC206525 Cirrhopetalanthrin 1-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-4-methoxyphenanthrene-2,7-diol CHEMBL369741 442695 ZINC000001531701 2510 NPC206525 C30H24O6 480.16 -1.82 4.1 4.776 0 4 99.38 9 6 36 0 InChI=1S/C30H24O6/c1-35-25-13-23(33)29(21-7-3-15-11-17(31)5-9-19(15)27(21)25)30-22-8-4-16-12-18(32)6-10-20(16)28(22)26(36-2)14-24(30)34/h3,5-7,9-14,31-34H,4,8H2,1-2H3 LCCDZCVHGDFKNQ-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1CC2)O)c1c(O)cc(c2c1ccc1c2ccc(c1)O)OC NPC47781 Cirsileneol 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one CHEMBL487213 162464 ZINC000000338331 24547 NPC47781 C18H16O7 344.09 -1.5796 2.67 1.198 1 2 94.45 9 3 25 0 InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 VKOSQMWSWLZQPA-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)OC)O NPC25270 Cirsiliol 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one CHEMBL72637 160237 ZINC000004098510 40728 NPC25270 C17H14O7 330.07 -1.9881 2.56 1.108 1 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3 IMEYGBIXGJLUIS-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)O)O NPC58053 Cirsimarin 5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one CHEMBL517637 159460 ZINC000031459932 32724 NPC58053 C23H24O11 476.13 -3.2747 2.78 0.534 6 5 164.37 13 4 34 0 InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1 RETJLKUBHXTIGH-FZFRBNDOSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC120163 Cirsimaritin 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one CHEMBL348436 188323 ZINC000001081537 25101 NPC120163 C17H14O6 314.08 -1.5278 2.67 1.642 1 2 85.22 7 3 23 0 InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3 ZIIAJIWLQUVGHB-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(cc1)O NPC168303 Cis-5-N-Pentadec-8'-Enylresorcinol 5-[(E)-pentadec-8-enyl]benzene-1,3-diol CHEMBL221899 6916254 UNPD99572 2380 NPC168303 C21H34O2 318.26 -2.4199 3.55 8.643 0 2 40.46 16 1 23 2 InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7+ TUGAUFMQYWZJAB-BQYQJAHWSA-N CCCCCC/C=C/CCCCCCCc1cc(O)cc(c1)O NPC278550 Cis-Guai-6-En-10-Ol (1S,3aR,4S,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol CHEMBL2386510 73345873 UNPD121904 NPC278550 C15H26O 222.2 1.1616 3 4.367 1 1 20.23 6 2 16 0 InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h9-11,13-14,16H,5-8H2,1-4H3/t11-,13-,14+,15-/m0/s1 TUFHRGQKTXJXPF-MHEUCROKSA-N CC(C1=C[C@H]2[C@@H](C)CC[C@H]2[C@@](CC1)(C)O)C NPC312770 Cis-N-Feruloyloctopamine (Z)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide CHEMBL2337114 68976271 7780 NPC312770 C18H19NO5 329.13 -1.4162 2.78 2.079 3 4 102.51 11 2 24 0 InChI=1S/C18H19NO5/c1-24-17-10-12(2-8-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3- VJSCHQMOTSXAKB-OQFOIZHKSA-N COc1cc(/C=C\C(=NCC(c2ccc(cc2)O)O)O)ccc1O NPC35961 Cis-N-Feruloyltyramine (Z)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide CHEMBL451720 6440659 ZINC000013533861 31709 NPC35961 C18H19NO4 313.13 -0.6499 2.89 3.109 2 3 82.28 10 2 23 0 InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5- NPNNKDMSXVRADT-UITAMQMPSA-N COc1cc(/C=C\C(=NCCc2ccc(cc2)O)O)ccc1O NPC248573 Cis-Resveratrol 5-[(Z)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol CHEMBL87333 1548910 ZINC000012353732 18628 NPC248573 C14H12O3 228.08 -0.9131 2.67 3.436 0 3 60.69 5 2 17 0 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1- LUKBXSAWLPMMSZ-UPHRSURJSA-N Oc1ccc(cc1)/C=C\c1cc(O)cc(c1)O NPC76478 Citibrasine 1,5-dihydroxy-2,3,4-trimethoxy-10-methylacridin-9-one CHEMBL1668599 19093029 UNPD20605 NPC76478 C17H17NO6 331.11 -1.2243 2.56 0.288 2 2 88.46 9 3 24 0 InChI=1S/C17H17NO6/c1-18-11-8(6-5-7-9(11)19)13(20)10-12(18)15(22-2)17(24-4)16(23-3)14(10)21/h5-7,19,21H,1-4H3 QYPQTPVQPNLXHV-UHFFFAOYSA-N COc1c(OC)c(OC)c2c(c1O)c(=O)c1c(n2C)c(O)ccc1 NPC18205 Citral (2E)-3,7-dimethylocta-2,6-dienal CHEMBL1080997 638011 UNPD36631 43126 NPC18205 C10H16O 152.12 2.4893 2.45 2.701 1 0 17.07 7 0 11 0 InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ WTEVQBCEXWBHNA-JXMROGBWSA-N O=C/C=C(/CCC=C(C)C)\C NPC293378 Citric Acid 2-hydroxypropane-1,2,3-tricarboxylic acid CHEMBL1261 311;19782904;88113319 UNPD145647 NPC293378 C6H8O7 192.03 -1.395 1.35 -2.247 7 4 132.13 9 0 13 0 InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N OC(=O)C(CC(=O)O)(CC(=O)O)O NPC24824 Citronellol 3,7-dimethyloct-6-en-1-ol CHEMBL395827 8842 40417 NPC24824 C10H20O 156.15 1.4641 2.45 3.286 1 1 20.23 9 0 11 0 InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 QMVPMAAFGQKVCJ-UHFFFAOYSA-N OCCC(CCC=C(C)C)C NPC289388 Citronellyl Acetate 3,7-dimethyloct-6-enyl acetate CHEMBL1453648 9017 40422 NPC289388 C12H22O2 198.16 1.8432 2.56 4.026 2 0 26.3 11 0 14 0 InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 JOZKFWLRHCDGJA-UHFFFAOYSA-N CC(CCC=C(C)C)CCOC(=O)C NPC298796 Citropten 5,7-dimethoxychromen-2-one CHEMBL481049 2775 ZINC000000057754 40333 NPC298796 C11H10O4 206.06 0.1664 2.23 1.607 1 0 44.76 4 2 15 0 InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3 NXJCRELRQHZBQA-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(=O)cc2 NPC148391 Citrusinine-I 1,5-dihydroxy-3,4-dimethoxy-10-methylacridin-9-one CHEMBL451705 5487772 UNPD41595 NPC148391 C16H15NO5 301.1 -1.1725 2.56 0.732 2 2 79.23 7 3 22 0 InChI=1S/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3 UTEAJHNFBCLZHN-UHFFFAOYSA-N COc1c(OC)cc(c2c1n(C)c1c(c2=O)cccc1O)O NPC2905 Citrusinine-Ii 1,3,5-trihydroxy-4-methoxy-10-methylacridin-9-one CHEMBL465847 10016895 UNPD84442 3778 NPC2905 C15H13NO5 287.08 -1.581 2.45 0.213 2 3 90.23 6 3 21 0 InChI=1S/C15H13NO5/c1-16-12-7(4-3-5-8(12)17)14(20)11-9(18)6-10(19)15(21-2)13(11)16/h3-6,17-19H,1-2H3 QEGXAAUCDUFHPJ-UHFFFAOYSA-N COc1c(O)cc(c2c1n(C)c1c(c2=O)cccc1O)O NPC166757 Citrusinol 3,5-dihydroxy-2-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one CHEMBL463744 44259051 UNPD28693 36089 NPC166757 C20H16O6 352.09 -0.9728 3 3.315 2 3 96.22 6 4 26 0 InChI=1S/C20H16O6/c1-20(2)8-7-12-14(26-20)9-13(22)15-16(23)17(24)18(25-19(12)15)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3 OKQQXHUICMLKQI-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2c3C=CC(Oc3cc(c2c(=O)c1O)O)(C)C NPC12377 Cladrin 3-(3,4-dimethoxyphenyl)-7-hydroxychromen-4-one CHEMBL454746 5748605 UNPD39628 NPC12377 C17H14O5 298.08 -1.2306 2.78 2.55 1 1 64.99 6 3 22 0 InChI=1S/C17H14O5/c1-20-14-6-3-10(7-16(14)21-2)13-9-22-15-8-11(18)4-5-12(15)17(13)19/h3-9,18H,1-2H3 VFZIJLPRJAQGFO-UHFFFAOYSA-N COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)O NPC208084 Claurailas A 1,7-dimethoxy-9H-carbazole-3-carbaldehyde CHEMBL1689795 51039825 UNPD154468 NPC208084 C15H13NO3 255.09 -0.7164 2.67 2.419 2 1 51.32 5 3 19 0 InChI=1S/C15H13NO3/c1-18-10-3-4-11-12-5-9(8-17)6-14(19-2)15(12)16-13(11)7-10/h3-8,16H,1-2H3 LEYWMXGGVZTHDM-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(cc1OC)C=O NPC6786 Claurailas D 9-hydroxy-3,3-dimethyl-7H-pyrano[2,3-c]carbazole-10-carbaldehyde CHEMBL1689798 51039828 UNPD173081 NPC6786 C18H15NO3 293.11 -0.1653 3 3.21 2 2 62.32 4 4 22 0 InChI=1S/C18H15NO3/c1-18(2)6-5-11-16(22-18)4-3-13-17(11)12-7-10(9-20)15(21)8-14(12)19-13/h3-9,19,21H,1-2H3 FKVAMCZERBVNQE-UHFFFAOYSA-N O=Cc1cc2c(cc1O)[nH]c1c2c2C=CC(Oc2cc1)(C)C NPC71184 Clausenidin 5-hydroxy-2,2-dimethyl-6-(2-methylbut-3-en-2-yl)-3H-pyrano[2,3-h]chromene-4,8-dione CHEMBL453806 10404227 UNPD5907 3791 NPC71184 C19H20O5 328.13 1.6424 3 2.887 2 1 72.83 7 3 24 0 InChI=1S/C19H20O5/c1-6-18(2,3)14-15(22)13-11(20)9-19(4,5)24-16(13)10-7-8-12(21)23-17(10)14/h6-8,22H,1,9H2,2-5H3 PSVNHBQNGNPKTQ-UHFFFAOYSA-N C=CC(c1c(O)c2C(=O)CC(Oc2c2c1oc(=O)cc2)(C)C)(C)C NPC118228 Clausine E methyl 1-hydroxy-9H-carbazole-3-carboxylate CHEMBL235934 5315951 UNPD60684 3795 NPC118228 C14H11NO3 241.07 -0.8695 2.56 2.891 3 2 62.32 4 3 18 0 InChI=1S/C14H11NO3/c1-18-14(17)8-6-10-9-4-2-3-5-11(9)15-13(10)12(16)7-8/h2-7,15-16H,1H3 ZWPODTIRGFOENJ-UHFFFAOYSA-N COC(=O)c1cc(O)c2c(c1)c1ccccc1[nH]2 NPC174760 Clausine K 2,7-dimethoxy-9H-carbazole-3-carboxylic acid CHEMBL1689806 504070 UNPD72373 3799 NPC174760 C15H13NO4 271.08 -0.7638 2.56 2.559 3 2 71.55 6 3 20 0 InChI=1S/C15H13NO4/c1-19-8-3-4-9-10-6-11(15(17)18)14(20-2)7-13(10)16-12(9)5-8/h3-7,16H,1-2H3,(H,17,18) LDKCHJXUOLZQQV-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(c(c1)OC)C(=O)O NPC39679 Clausine M methyl 7-hydroxy-9H-carbazole-3-carboxylate CHEMBL2260661 15550280 UNPD18363 3800 NPC39679 C14H11NO3 241.07 -0.8695 2.56 2.251 3 2 62.32 4 3 18 0 InChI=1S/C14H11NO3/c1-18-14(17)8-2-5-12-11(6-8)10-4-3-9(16)7-13(10)15-12/h2-7,15-16H,1H3 DLSYIZRGLJIEKT-UHFFFAOYSA-N COC(=O)c1ccc2c(c1)c1ccc(cc1[nH]2)O NPC86834 Clausine O 2,7-dihydroxy-9H-carbazole-3-carbaldehyde CHEMBL1689804 11241634 UNPD58494 3802 NPC86834 C13H9NO3 227.06 -1.5334 2.45 1.81 2 3 73.32 3 3 17 0 InChI=1S/C13H9NO3/c15-6-7-3-10-9-2-1-8(16)4-11(9)14-12(10)5-13(7)17/h1-6,14,16-17H RTRVKTRUQDUIKV-UHFFFAOYSA-N O=Cc1cc2c(cc1O)[nH]c1c2ccc(c1)O NPC293151 Clausine-D 1-hydroxy-4-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde CHEMBL2036044 3035740 ZINC000013399182 3801 NPC293151 C18H17NO2 279.13 0.8043 3.11 4.665 2 2 53.09 6 3 21 0 InChI=1S/C18H17NO2/c1-11(2)7-8-13-12(10-20)9-16(21)18-17(13)14-5-3-4-6-15(14)19-18/h3-7,9-10,19,21H,8H2,1-2H3 PNBKXALRNLUCJB-UHFFFAOYSA-N O=Cc1cc(O)c2c(c1CC=C(C)C)c1ccccc1[nH]2 NPC249583 Clauszoline K 7-methoxy-9H-carbazole-3-carbaldehyde CHEMBL1927326 10537169 UNPD111674 NPC249583 C14H11NO2 225.08 -0.6646 2.67 2.863 2 1 42.09 3 3 17 0 InChI=1S/C14H11NO2/c1-17-10-3-4-11-12-6-9(8-16)2-5-13(12)15-14(11)7-10/h2-8,15H,1H3 IBDBRUPJUXYODT-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(cc1)C=O NPC288149 Cleistantoxin (5R,5aR,8aR,9R)-9-(1,3-benzodioxol-5-yl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL2146936 71452884 UNPD214570 NPC288149 C21H18O8 398.1 -1.6997 2.89 1.186 3 1 92.68 4 6 29 0 InChI=1S/C21H18O8/c1-24-20-17-10(5-14-19(20)29-8-28-14)15(16-11(18(17)22)6-25-21(16)23)9-2-3-12-13(4-9)27-7-26-12/h2-5,11,15-16,18,22H,6-8H2,1H3/t11-,15+,16-,18+/m0/s1 GTFKUBXSHHHPRX-QOQPWIFLSA-N COc1c2[C@H](O)[C@H]3COC(=O)[C@@H]3[C@@H](c2cc2c1OCO2)c1ccc2c(c1)OCO2 NPC32723 Clematernoside B [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1171257 49799230 UNPD44246 NPC32723 C86H132O42 1836.82 -9.7633 6.3 -0.786 40 22 645.34 58 14 128 3 InChI=1S/C86H132O42/c1-33-50(93)56(99)61(104)74(115-33)124-67-42(28-88)118-72(63(106)58(67)101)113-31-44-53(96)57(100)62(105)76(121-44)128-80(110)86-23-21-81(3,4)26-37(86)36-13-15-47-83(7)19-18-48(82(5,6)46(83)17-20-85(47,9)84(36,8)22-24-86)122-79-71(52(95)39(91)30-112-79)127-77-65(108)69(51(94)34(2)116-77)126-73-60(103)54(97)45(32-114-73)120-75-64(107)59(102)68(43(29-89)119-75)125-78-66(109)70(55(98)41(27-87)117-78)123-49(92)16-12-35-11-14-40(111-10)38(90)25-35/h11-14,16,25,33-34,37,39,41-48,50-79,87-91,93-109H,15,17-24,26-32H2,1-10H3/b16-12+/t33-,34-,37-,39-,41+,42+,43+,44+,45+,46-,47+,48-,50-,51-,52-,53+,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,72+,73-,74-,75-,76-,77-,78-,79-,83-,84+,85+,86-/m0/s1 BUCJUMIAUUHQKH-KCGRVSEWSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)OC)O)O)O NPC469778 Clematernoside C [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1171258 49799231 NPC469778 C86H132O42 1836.82 -9.7633 6.3 -0.357 40 22 645.34 58 14 128 3 InChI=1S/C86H132O42/c1-33-50(93)56(99)62(105)74(115-33)124-67-42(28-88)118-72(64(107)59(67)102)113-31-44-54(97)57(100)63(106)76(121-44)128-80(110)86-23-21-81(3,4)26-37(86)36-13-15-47-83(7)19-18-48(82(5,6)46(83)17-20-85(47,9)84(36,8)22-24-86)122-78-70(52(95)39(91)30-112-78)127-77-66(109)69(51(94)34(2)116-77)126-73-61(104)55(98)45(32-114-73)120-75-65(108)60(103)68(43(29-89)119-75)125-79-71(58(101)53(96)41(27-87)117-79)123-49(92)16-12-35-11-14-40(111-10)38(90)25-35/h11-14,16,25,33-34,37,39,41-48,50-79,87-91,93-109H,15,17-24,26-32H2,1-10H3/b16-12+/t33-,34-,37-,39-,41+,42+,43+,44+,45+,46-,47+,48-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,83-,84+,85+,86-/m0/s1 LMPGKAHRTFPCEF-YVHWDHLRSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O)O)O)O NPC100925 Clematernoside D [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1171445 49799265 UNPD12227 NPC100925 C98H152O52 2160.92 -13.8478 6.52 -3.86 50 28 803.64 70 16 150 3 InChI=1S/C98H152O52/c1-35-54(106)62(114)69(121)82(134-35)131-31-47-58(110)64(116)71(123)87(141-47)148-79-61(113)44(27-99)137-91(81(79)144-53(105)16-12-38-11-14-43(129-10)41(103)25-38)146-77-46(29-101)139-86(74(126)67(77)119)140-49-33-133-84(68(120)60(49)112)147-78-56(108)37(3)136-89(75(78)127)149-80-57(109)42(104)30-130-90(80)143-52-18-19-94(6)50(95(52,7)34-102)17-20-97(9)51(94)15-13-39-40-26-93(4,5)21-23-98(40,24-22-96(39,97)8)92(128)150-88-72(124)65(117)59(111)48(142-88)32-132-83-73(125)66(118)76(45(28-100)138-83)145-85-70(122)63(115)55(107)36(2)135-85/h11-14,16,25,35-37,40,42,44-52,54-91,99-104,106-127H,15,17-24,26-34H2,1-10H3/b16-12+/t35-,36-,37-,40-,42-,44+,45+,46+,47+,48+,49+,50+,51+,52-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,94-,95-,96+,97+,98-/m0/s1 JQRSXCMDPLDAJV-PARJEWBKSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC135334 Clematernoside E [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1171446 49799266 UNPD99135 NPC135334 C98H152O51 2144.93 -12.7571 6.63 -2.728 49 27 783.41 69 16 149 3 InChI=1S/C98H152O51/c1-35-54(105)62(113)69(120)82(133-35)130-32-47-58(109)64(115)71(122)87(140-47)147-79-61(112)44(28-99)136-91(81(79)143-53(104)17-13-38-12-15-43(128-11)41(102)26-38)145-77-46(30-101)138-86(74(125)67(77)118)139-49-34-132-84(68(119)60(49)111)146-78-56(107)37(3)135-89(75(78)126)148-80-57(108)42(103)31-129-90(80)142-52-19-20-95(8)50(94(52,6)7)18-21-97(10)51(95)16-14-39-40-27-93(4,5)22-24-98(40,25-23-96(39,97)9)92(127)149-88-72(123)65(116)59(110)48(141-88)33-131-83-73(124)66(117)76(45(29-100)137-83)144-85-70(121)63(114)55(106)36(2)134-85/h12-15,17,26,35-37,40,42,44-52,54-91,99-103,105-126H,16,18-25,27-34H2,1-11H3/b17-13+/t35-,36-,37-,40-,42-,44+,45+,46+,47+,48+,49+,50-,51+,52-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,95-,96+,97+,98-/m0/s1 LYZNTGCVMWIGPU-YWLSKINTSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC295941 Clematernoside K [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1171447 49799267 UNPD29782 NPC295941 C104H162O56 2306.98 -14.504 6.74 -4.265 54 30 862.56 75 17 160 3 InChI=1S/C104H162O56/c1-36-56(112)65(121)73(129)89(142-36)154-80-47(30-107)147-87(77(133)70(80)126)139-33-49-61(117)68(124)76(132)93(151-49)160-98(136)104-24-22-99(4,5)27-41(104)40-14-16-53-101(8)20-19-54(100(6,7)52(101)18-21-103(53,10)102(40,9)23-25-104)152-96-84(59(115)43(110)32-138-96)158-94-79(135)82(58(114)38(3)143-94)156-88-72(128)63(119)51(34-140-88)149-90-78(134)71(127)81(48(31-108)148-90)155-97-86(153-55(111)17-13-39-12-15-44(137-11)42(109)26-39)83(64(120)46(29-106)146-97)157-92-75(131)67(123)62(118)50(150-92)35-141-95-85(69(125)57(113)37(2)144-95)159-91-74(130)66(122)60(116)45(28-105)145-91/h12-15,17,26,36-38,41,43,45-54,56-97,105-110,112-135H,16,18-25,27-35H2,1-11H3/b17-13+/t36-,37-,38-,41-,43-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,101-,102+,103+,104-/m0/s1 BHHFSNCTZVVISM-GRZVMDJFSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC469772 Clematochinenoside A [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1171251 49799224 NPC469772 C104H162O57 2322.98 -15.5947 6.63 -5.397 55 31 882.79 76 17 161 3 InChI=1S/C104H162O57/c1-36-56(113)65(122)73(130)89(143-36)155-80-47(29-107)148-87(77(134)70(80)127)140-32-49-61(118)68(125)76(133)93(152-49)161-98(137)104-23-21-99(4,5)26-41(104)40-13-15-53-100(6)19-18-54(101(7,35-109)52(100)17-20-103(53,9)102(40,8)22-24-104)153-96-84(59(116)43(111)31-139-96)159-94-79(136)82(58(115)38(3)144-94)157-88-72(129)63(120)51(33-141-88)150-90-78(135)71(128)81(48(30-108)149-90)156-97-86(154-55(112)16-12-39-11-14-44(138-10)42(110)25-39)83(64(121)46(28-106)147-97)158-92-75(132)67(124)62(119)50(151-92)34-142-95-85(69(126)57(114)37(2)145-95)160-91-74(131)66(123)60(117)45(27-105)146-91/h11-14,16,25,36-38,41,43,45-54,56-97,105-111,113-136H,15,17-24,26-35H2,1-10H3/b16-12+/t36-,37-,38-,41-,43+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,100-,101-,102+,103+,104-/m0/s1 FLILBXBCHAHNMP-PPJOBGPXSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC469773 Clematochinenoside C [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1171252 49799225 NPC469773 C104H162O57 2322.98 -15.5947 6.63 -5.397 55 31 882.79 76 17 161 3 InChI=1S/C104H162O57/c1-36-56(113)64(121)72(129)87(143-36)142-34-51-82(156-92-74(131)66(123)60(117)45(27-105)146-92)70(127)78(135)93(152-51)159-84-63(120)46(28-106)147-97(86(84)154-55(112)16-12-39-11-14-44(138-10)42(110)25-39)157-81-48(30-108)149-91(77(134)69(81)126)150-50-33-141-89(71(128)62(50)119)158-83-58(115)38(3)145-95(79(83)136)160-85-59(116)43(111)31-139-96(85)153-54-18-19-100(6)52(101(54,7)35-109)17-20-103(9)53(100)15-13-40-41-26-99(4,5)21-23-104(41,24-22-102(40,103)8)98(137)161-94-75(132)67(124)61(118)49(151-94)32-140-88-76(133)68(125)80(47(29-107)148-88)155-90-73(130)65(122)57(114)37(2)144-90/h11-14,16,25,36-38,41,43,45-54,56-97,105-111,113-136H,15,17-24,26-35H2,1-10H3/b16-12+/t36-,37-,38-,41-,43+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84-,85+,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,96-,97-,100-,101-,102+,103+,104-/m0/s1 JMQASNOHJLGJPA-XZZXHIFASA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC469774 Clematochinenoside D [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1171253 49799226 NPC469774 C86H132O43 1852.81 -10.854 6.19 -1.918 41 23 665.57 59 14 129 3 InChI=1S/C86H132O43/c1-33-50(94)56(100)61(105)74(116-33)125-67-42(27-88)119-72(63(107)58(67)102)114-30-44-53(97)57(101)62(106)76(122-44)129-80(111)86-22-20-81(3,4)25-37(86)36-12-14-47-82(5)18-17-48(83(6,32-90)46(82)16-19-85(47,8)84(36,7)21-23-86)123-79-71(52(96)39(92)29-113-79)128-77-65(109)69(51(95)34(2)117-77)127-73-60(104)54(98)45(31-115-73)121-75-64(108)59(103)68(43(28-89)120-75)126-78-66(110)70(55(99)41(26-87)118-78)124-49(93)15-11-35-10-13-40(112-9)38(91)24-35/h10-13,15,24,33-34,37,39,41-48,50-79,87-92,94-110H,14,16-23,25-32H2,1-9H3/b15-11+/t33-,34-,37-,39+,41+,42+,43+,44+,45+,46+,47+,48-,50-,51-,52-,53+,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-,71+,72+,73-,74-,75-,76-,77-,78-,79-,82-,83-,84+,85+,86-/m0/s1 GUKNLPLKUUCJEO-BGRFPKFFSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)OC)O)O)O NPC469775 Clematochinenoside E [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1171254 49799227 NPC469775 C86H132O43 1852.81 -10.854 6.19 -1.489 41 23 665.57 59 14 129 3 InChI=1S/C86H132O43/c1-33-50(93)56(99)62(105)74(117-33)125-68-41(26-87)119-72(65(108)59(68)102)115-30-44-54(97)58(101)64(107)77(123-44)129-80(111)86-22-20-81(3,4)25-37(86)36-12-14-47-82(5)18-17-48(83(6,32-89)46(82)16-19-85(47,8)84(36,7)21-23-86)124-79-71(52(95)39(91)28-114-79)128-78-67(110)70(51(94)34(2)118-78)127-73-61(104)55(98)45(31-116-73)121-75-66(109)60(103)69(42(27-88)120-75)126-76-63(106)57(100)53(96)43(122-76)29-113-49(92)15-11-35-10-13-40(112-9)38(90)24-35/h10-13,15,24,33-34,37,39,41-48,50-79,87-91,93-110H,14,16-23,25-32H2,1-9H3/b15-11+/t33-,34-,37-,39+,41+,42+,43+,44+,45+,46+,47+,48-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,82-,83-,84+,85+,86-/m0/s1 VHCSZQUYNKUEQK-XAOHDVSWSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)OC)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC469776 Clematochinenoside F [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1171255 49799228 NPC469776 C86H132O42 1836.82 -9.7633 6.3 -0.357 40 22 645.34 58 14 128 3 InChI=1S/C86H132O42/c1-33-50(92)56(98)62(104)74(116-33)124-68-41(27-87)118-72(65(107)59(68)101)114-31-44-54(96)58(100)64(106)77(122-44)128-80(110)86-23-21-81(3,4)26-37(86)36-13-15-47-83(7)19-18-48(82(5,6)46(83)17-20-85(47,9)84(36,8)22-24-86)123-79-71(52(94)39(90)29-113-79)127-78-67(109)70(51(93)34(2)117-78)126-73-61(103)55(97)45(32-115-73)120-75-66(108)60(102)69(42(28-88)119-75)125-76-63(105)57(99)53(95)43(121-76)30-112-49(91)16-12-35-11-14-40(111-10)38(89)25-35/h11-14,16,25,33-34,37,39,41-48,50-79,87-90,92-109H,15,17-24,26-32H2,1-10H3/b16-12+/t33-,34-,37-,39+,41+,42+,43+,44+,45+,46-,47+,48-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,83-,84+,85+,86-/m0/s1 VLQHHSUVYKIMDZ-PGLUCOPWSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)O)OC)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC469777 Clematochinenoside G [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1171256 49799229 NPC469777 C92H142O48 2014.87 -12.6009 6.3 -3.026 46 26 744.72 65 15 140 3 InChI=1S/C92H142O48/c1-34-52(101)59(108)65(114)79(125-34)135-71-44(28-95)129-77(68(117)62(71)111)123-31-46-56(105)61(110)67(116)82(132-46)140-86(120)92-22-20-87(3,4)25-38(92)37-12-14-49-88(5)18-17-50(89(6,33-97)48(88)16-19-91(49,8)90(37,7)21-23-92)133-84-75(54(103)40(99)30-122-84)139-83-70(119)73(53(102)35(2)126-83)137-78-64(113)57(106)47(32-124-78)131-80-69(118)63(112)72(45(29-96)130-80)136-85-76(134-51(100)15-11-36-10-13-41(121-9)39(98)24-36)74(58(107)43(27-94)128-85)138-81-66(115)60(109)55(104)42(26-93)127-81/h10-13,15,24,34-35,38,40,42-50,52-85,93-99,101-119H,14,16-23,25-33H2,1-9H3/b15-11+/t34-,35-,38-,40+,42+,43+,44+,45+,46+,47+,48+,49+,50-,52-,53-,54-,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-,90+,91+,92-/m0/s1 VSUTUTIGOVBVSY-WHFZGNONSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC21184 Cleomiscosin D (2S,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one CHEMBL256915 13965876 ZINC000013400465 3832 NPC21184 C21H20O9 416.11 -1.2034 2.78 0.742 2 2 112.91 10 4 30 0 InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-20-14(27-3)6-10-4-5-16(23)29-19(10)21(20)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m0/s1 IXSZNNRKGDOXQI-YJBOKZPZSA-N OC[C@@H]1Oc2c(OC)cc3c(c2O[C@H]1c1cc(OC)c(c(c1)OC)O)oc(=O)cc3 NPC184805 Clethroidoside C CHEMBL1927848 56597930 UNPD204095 NPC184805 C53H86O21 1058.57 -4.1153 4.98 2.638 21 11 322.67 29 10 74 2 InChI=1S/C53H86O21/c1-23-32(57)36(61)39(64)43(68-23)74-42-38(63)34(59)25(20-55)70-46(42)71-26-21-66-45(41(35(26)60)73-44-40(65)37(62)33(58)24(19-54)69-44)72-31-11-12-49(6)27(48(31,4)5)9-13-50(7)28(49)10-14-53-29-17-47(2,3)15-16-52(29,22-67-53)30(56)18-51(50,53)8/h23-29,31-46,54-55,57-65H,9-22H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51-,52+,53-/m0/s1 SAYPHAZZCBWZNW-TZXNXWDXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC273189 Clethroidoside D CHEMBL1927849 56598062 UNPD204096 NPC273189 C52H84O21 1044.55 -4.1046 4.87 2.178 21 11 322.67 28 10 73 2 InChI=1S/C52H84O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-29,31-45,53-55,57-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1 LXYNMISGVPYMHU-LGZUVIOGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC209798 Clethroidoside E CHEMBL1927850 56598063 UNPD204098 NPC209798 C55H90O22 1102.59 -3.9555 5.09 3.556 22 11 331.9 32 10 77 3 InChI=1S/C55H90O22/c1-24-34(59)38(63)41(66)45(71-24)77-44-40(65)35(60)26(20-56)72-48(44)74-28-22-69-47(43(37(28)62)76-46-42(67)39(64)36(61)27(73-46)21-68-25(2)57)75-33-12-13-51(7)29(50(33,5)6)10-14-52(8)30(51)11-15-55-31-18-49(3,4)16-17-54(31,23-70-55)32(58)19-53(52,55)9/h24,26-48,56,58-67H,10-23H2,1-9H3/t24-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,51-,52+,53-,54+,55-/m0/s1 KEJKWEZYXBTIOG-AAALSCGBSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC51579 Clethroidoside F CHEMBL1928000 56601861 UNPD203077 NPC51579 C56H90O25 1162.58 -4.7119 4.87 1.361 25 12 378.43 35 10 81 3 InChI=1S/C56H90O25/c1-23(59)74-44-45(75-24(2)60)55-22-73-56(31(55)16-50(44,3)4)15-11-30-52(7)13-12-33(51(5,6)29(52)10-14-53(30,8)54(56,9)17-32(55)62)79-48-42(81-47-41(70)38(67)35(64)26(18-57)76-47)37(66)28(21-72-48)78-49-43(39(68)36(65)27(19-58)77-49)80-46-40(69)34(63)25(61)20-71-46/h25-49,57-58,61-70H,10-22H2,1-9H3/t25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,52+,53-,54+,55+,56+/m1/s1 HHORBZPRWXKSQO-LKWZKNPLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)C)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC469910 Cnicin CHEMBL1257707 NPC469910 C20H26O7 378.17 0.5934 2.89 -0.033 7 3 113.29 10 2 27 0 InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5-,14-8-/t15-,16+,17-,18-/m1/s1 ZTDFZLVUIVPZDU-ZWSPDTATSA-N OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C\CC1)/C)OC(=O)C(=C)[C@@H](CO)O NPC320833 Cocarboxylase 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate CHEMBL1236376 1132 NPC320833 C12H18N4O7P2S 425.04 -2.5904 1.24 -1.817 10 5 213.27 13 2 26 0 InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 AYEKOFBPNLCAJY-UHFFFAOYSA-O Cc1ncc(c(=N)[nH]1)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(O)O)O NPC473309 Cochinchinenene B 2-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-methoxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol CHEMBL399481 23655936 NPC473309 C32H32O6 512.22 -0.8814 4.32 7.713 0 3 88.38 16 4 38 1 InChI=1S/C32H32O6/c1-36-27-15-9-22(10-16-27)29(17-11-23-8-14-26(34)19-31(23)38-3)32-24(18-28(37-2)20-30(32)35)7-4-21-5-12-25(33)13-6-21/h4-10,12-16,18-20,29,33-35H,11,17H2,1-3H3/b7-4+ XZVDYCHPJWUZFS-QPJJXVBHSA-N COc1cc(O)c(c(c1)/C=C/c1ccc(cc1)O)C(c1ccc(cc1)OC)CCc1ccc(cc1OC)O NPC471518 Cochinchinenene C 4-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol CHEMBL254439 23655741 NPC471518 C31H30O6 498.2 -1.2899 4.21 7.194 0 4 99.38 15 4 37 1 InChI=1S/C31H30O6/c1-36-29-18-26(34)15-9-22(29)10-16-28(21-7-13-25(33)14-8-21)31-23(17-27(35)19-30(31)37-2)6-3-20-4-11-24(32)12-5-20/h3-9,11-15,17-19,28,32-35H,10,16H2,1-2H3/b6-3+ BADBXHHJFGZPSY-ZZXKWVIFSA-N COc1cc(O)cc(c1C(c1ccc(cc1)O)CCc1ccc(cc1OC)O)/C=C/c1ccc(cc1)O NPC471523 Cochinchinenin B 3-[5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-2,4-dimethoxyphenyl]-1-(4-hydroxyphenyl)propan-1-one CHEMBL254648 23634523 NPC471523 C33H34O7 542.23 -1.5158 4.32 6.149 1 3 105.45 18 4 40 2 InChI=1S/C33H34O7/c1-38-31-19-27(36)15-8-23(31)9-16-28(21-4-11-25(34)12-5-21)29-18-24(32(39-2)20-33(29)40-3)10-17-30(37)22-6-13-26(35)14-7-22/h4-8,11-15,18-20,28,34-36H,9-10,16-17H2,1-3H3 QFWXEYRQNKRQDH-UHFFFAOYSA-N COc1cc(OC)c(cc1CCC(=O)c1ccc(cc1)O)C(c1ccc(cc1)O)CCc1ccc(cc1OC)O NPC43490 Cochinchinoxanthone CHEMBL1782238 53355017 ZINC000071294458 NPC43490 C23H24O6 396.16 -0.2297 3.33 0.899 3 2 93.06 8 3 29 0 InChI=1S/C23H24O6/c1-11(2)5-6-22-20(27)12-7-14-19(26)18-15(25)9-13(24)10-16(18)28-23(14,22)17(8-12)21(3,4)29-22/h5,7,9-10,12,17,24-25H,6,8H2,1-4H3/t12-,17+,22+,23-/m0/s1 XCRBRZWMQVMPIY-OJVGWFQVSA-N CC(=CC[C@@]12OC([C@@H]3[C@@]42Oc2cc(O)cc(c2C(=O)C4=C[C@H](C1=O)C3)O)(C)C)C NPC274716 Cocsuline CHEMBL447886 21579625 ZINC000042802834 3882 NPC274716 C35H34N2O5 562.25 -0.185 4.54 5.559 2 1 63.63 5 7 42 1 InChI=1S/C35H34N2O5/c1-36-12-10-22-17-30-31-19-25(22)26(36)15-21-6-9-28(38)29(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1 GOYCVNCWKXBQBF-SVBPBHIXSA-N COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1ccc(c(Oc2ccc(C3)cc2)c1)O)C)C NPC43069 Codeine (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-ol CHEMBL485 5284371 ZINC000003806721 NPC43069 C18H21NO3 299.15 -0.19 3 0.433 4 1 41.93 4 5 22 0 InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1 OROGSEYTTFOCAN-DNJOTXNNSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C NPC174783 Codeine-6-Methyl Ether (4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline CHEMBL412301 5492619 ZINC000005599926 NPC174783 C19H23NO3 313.17 0.2185 3.11 0.952 4 0 30.93 5 5 23 0 InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3/t12-,13+,15-,18-,19-/m0/s1 HGPQAWTZLJXCTC-SSTWWWIQSA-N CO[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC NPC214629 Codeinone (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one CHEMBL257627 5459910 UNPD160649 NPC214629 C18H19NO3 297.14 -0.2751 3 1.308 2 0 38.77 3 5 22 0 InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 XYYVYLMBEZUESM-CMKMFDCUSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=CC1=O)C NPC170485 Coelonin 4,7-dimethoxy-9,10-dihydrophenanthren-2-ol CHEMBL254600 24762426 ZINC000028971866 27262 NPC170485 C16H16O3 256.11 -0.4391 2.89 3.215 0 1 38.69 5 3 19 0 InChI=1S/C16H16O3/c1-18-13-5-6-14-10(8-13)3-4-11-7-12(17)9-15(19-2)16(11)14/h5-9,17H,3-4H2,1-2H3 HWILQAUQOIOQMW-UHFFFAOYSA-N COc1ccc2c(c1)CCc1c2c(OC)cc(c1)O NPC226941 Colchicine N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide CHEMBL107 6167 ZINC000000621853 NPC226941 C22H25NO6 399.17 -0.4721 3.11 1.463 4 1 86.58 11 3 29 0 InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 IAKHMKGGTNLKSZ-INIZCTEOSA-N COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1[C@H](CC2)N=C(O)C)OC NPC116146 Colubrinic Acid CHEMBL470503 21672700 ZINC000044406130 NPC116146 C30H46O4 470.34 2.238 4.32 8.733 4 2 74.6 11 5 34 1 InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1 SLWJVQQNDGLXTK-IMBMMKFRSA-N O=C[C@@H]1[C@@H](O)C([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)(C)C NPC202605 Columbamine 3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol CHEMBL400345 72310 ZINC000000338120 3934 NPC202605 C20H19NO4 338.14 -1.7924 3.11 2.45 0 1 51.8 7 4 25 0 InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 YYFOFDHQVIODOQ-UHFFFAOYSA-O COc1cc2CC[n+]3c(c2cc1O)cc1c(c3)c(OC)c(cc1)OC NPC55149 Columbianadin 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate CHEMBL1324067 6436246 ZINC000005179146 NPC55149 C19H20O5 328.13 1.9846 3 3.83 3 0 61.83 8 3 24 0 InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1 JRIBPWOXWIRQOQ-GHAIFCDISA-N C/C=C(\C(=O)OC([C@H]1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C)/C NPC33986 Columbianetin (8S)-8-(2-hydroxypropan-2-yl)-8,9-dihydrofuro[2,3-h]chromen-2-one CHEMBL201152 92201 ZINC000000898179 NPC33986 C14H14O4 246.09 0.2617 2.56 2.093 2 1 55.76 4 3 18 0 InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 YRAQEMCYCSSHJG-NSHDSACASA-N O=c1ccc2c(o1)c1C[C@H](Oc1cc2)C(O)(C)C NPC170844 Combretastatin 5-[(2R)-2-hydroxy-2-(3,4,5-trimethoxyphenyl)ethyl]-2-methoxyphenol CHEMBL246600 9895264 UNPD39087 NPC170844 C18H22O6 334.14 -1.1158 2.78 1.707 1 2 77.38 13 2 24 0 InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m1/s1 LGZKGOGODCLQHG-CYBMUJFWSA-N COc1cc(cc(c1OC)OC)[C@@H](Cc1ccc(c(c1)O)OC)O NPC82483 Combretastatin A-1 3-methoxy-6-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene-1,2-diol CHEMBL36255 5458993 UNPD179843 NPC82483 C18H20O6 332.13 -0.66 2.78 2.63 0 2 77.38 12 2 24 0 InChI=1S/C18H20O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h5-10,19-20H,1-4H3/b6-5- YUSYSJSHVJULID-WAYWQWQTSA-N COc1cc(/C=C\c2ccc(c(c2O)O)OC)cc(c1OC)OC NPC228769 Combretastatin A-2 2-methoxy-5-[(Z)-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]phenol CHEMBL47037 11779540 UNPD154623 NPC228769 C17H16O5 300.1 -0.3988 2.78 3.302 0 1 57.15 7 3 22 0 InChI=1S/C17H16O5/c1-19-14-6-5-11(7-13(14)18)3-4-12-8-15(20-2)17-16(9-12)21-10-22-17/h3-9,18H,10H2,1-2H3/b4-3- YTVCXBVFGQEBAL-ARJAWSKDSA-N COc1ccc(cc1O)/C=C\c1cc(OC)c2c(c1)OCO2 NPC262253 Combretastatin A4 2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol CHEMBL67 5351344 ZINC000013452167 NPC262253 C18H20O5 316.13 -0.1997 2.89 3.375 0 1 57.15 11 2 23 0 InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- HVXBOLULGPECHP-WAYWQWQTSA-N COc1cc(/C=C\c2ccc(c(c2)O)OC)cc(c1OC)OC NPC236791 Combretastatin B-1 3-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol CHEMBL285152 135716 UNPD110093 NPC236791 C18H22O6 334.14 -1.003 2.78 2.414 0 2 77.38 13 2 24 0 InChI=1S/C18H22O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h7-10,19-20H,5-6H2,1-4H3 ZSNYQENLWQYSRK-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2O)O)OC)cc(c1OC)OC NPC208950 Combretastatin B-3 4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2-diol CHEMBL485822 122775 UNPD76436 NPC208950 C17H20O5 304.13 -0.9512 2.78 3.069 0 2 68.15 11 2 22 0 InChI=1S/C17H20O5/c1-20-15-9-12(10-16(21-2)17(15)22-3)5-4-11-6-7-13(18)14(19)8-11/h6-10,18-19H,4-5H2,1-3H3 SFWXNQDSPCKFAW-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)O)O)cc(c1OC)OC NPC136319 Combretastatin B-4 4-[2-(3,5-dimethoxyphenyl)ethyl]benzene-1,2-diol CHEMBL487612 146633 UNPD74892 NPC136319 C16H18O4 274.12 -0.8994 2.78 3.513 0 2 58.92 9 2 20 0 InChI=1S/C16H18O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h5-10,17-18H,3-4H2,1-2H3 PBRZRNRAYCSTKB-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)O)O)cc(c1)OC NPC106613 Comosone A (4R)-4-hydroxy-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one CHEMBL1773909 52952530 UNPD200508 NPC106613 C16H24O2 248.18 3.034 3 3.041 2 1 37.3 9 1 18 0 InChI=1S/C16H24O2/c1-12(2)7-9-16(10-8-13(3)4)11-14(17)5-6-15(16)18/h5-8,14,17H,9-11H2,1-4H3/t14-/m0/s1 DHMJQJOXFBGZRW-AWEZNQCLSA-N O[C@H]1C=CC(=O)C(C1)(CC=C(C)C)CC=C(C)C NPC53740 Comosusol B 2-[(Z)-3-hydroxy-3-methylbut-1-enyl]-5-(2-methylbut-3-en-2-yl)benzene-1,4-diol CHEMBL1773906 52952527 UNPD200510 NPC53740 C16H22O3 262.16 1.3027 2.89 3.052 1 3 60.69 11 1 19 0 InChI=1S/C16H22O3/c1-6-15(2,3)12-10-13(17)11(9-14(12)18)7-8-16(4,5)19/h6-10,17-19H,1H2,2-5H3/b8-7- LXQUYFOONKATDQ-FPLPWBNLSA-N C=CC(c1cc(O)c(cc1O)/C=C\C(O)(C)C)(C)C NPC47284 Comosusol C 2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)benzene-1,4-diol CHEMBL1773907 52952528 UNPD200509 NPC47284 C16H22O2 246.16 2.5785 3 4.14 0 2 40.46 10 1 18 0 InChI=1S/C16H22O2/c1-6-16(4,5)13-10-14(17)12(9-15(13)18)8-7-11(2)3/h6-7,9-10,17-18H,1,8H2,2-5H3 JNPXKIOGCPMNPZ-UHFFFAOYSA-N C=CC(c1cc(O)c(cc1O)CC=C(C)C)(C)C NPC7214 Conessine CHEMBL191703 441082 ZINC000004097188 NPC7214 C24H40N2 356.32 0.5176 3.88 4.999 2 0 6.48 6 5 26 0 InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1 GPLGAQQQNWMVMM-MYAJQUOBSA-N CN([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C NPC73052 Confertin (3aR,5S,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione CHEMBL1911140 167852 ZINC000004098045 NPC73052 C15H20O3 248.14 1.039 2.78 1.699 3 0 43.37 2 3 18 0 InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12+,15-/m0/s1 DCKYPAZZUYXYTC-HBKJAXODSA-N C=C1C(=O)O[C@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@H](C2)C NPC85895 Confluentin (2R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dimethylchromen-5-ol CHEMBL449069 10381750 ZINC000015120190 3973 NPC85895 C22H30O2 326.22 3.9496 3.66 6.131 0 1 29.46 12 2 24 1 InChI=1S/C22H30O2/c1-16(2)8-6-9-17(3)10-7-12-22(5)13-11-19-20(23)14-18(4)15-21(19)24-22/h8,10-11,13-15,23H,6-7,9,12H2,1-5H3/b17-10+/t22-/m1/s1 WQOSNKWCIQZRGH-IHSQGBLNSA-N C/C(=C\CC[C@]1(C)C=Cc2c(O1)cc(cc2O)C)/CCC=C(C)C NPC473429 Congo Red CHEMBL429694 NPC473429 C32H24N6O6S2.2Na 650.1 -3.9384 3.44 8.232 12 2 232.64 11 6 46 2 InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;; IQFVPQOLBLOTPF-HKXUKFGYSA-L Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)[O-])cc(c2c1cccc2)S(=O)(=O)[O-].[Na+].[Na+] NPC39793 Coniferyl Aldehyde (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal CHEMBL242529 5280536 ZINC000001529491 39697 NPC39793 C10H10O3 178.06 -0.3434 2.23 1.312 1 1 46.53 5 1 13 0 InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ DKZBBWMURDFHNE-NSCUHMNNSA-N O=C/C=C/c1ccc(c(c1)OC)O NPC167301 Coniine (2S)-2-propylpiperidine CHEMBL2287063 441072 UNPD176010 NPC167301 C8H17N 127.14 -1.8479 2.23 2.075 1 1 12.03 3 1 9 0 InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1 NDNUANOUGZGEPO-QMMMGPOBSA-N CCC[C@H]1CCCCN1 NPC251866 Convallatoxin (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde CHEMBL399336 441852 UNPD164525 NPC251866 C29H42O10 550.28 -2.5529 3.55 1.141 10 5 162.98 11 6 39 0 InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1 HULMNSIAKWANQO-JQKSAQOKSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC171409 Coptisine CHEMBL362071 72322 ZINC000001709414 4032 NPC171409 C19H14NO4 320.09 -1.7821 3 2.823 0 0 40.8 0 6 24 0 InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1 XYHOBCMEDLZUMP-UHFFFAOYSA-N C1Oc2c(O1)cc1c(c2)CC[n+]2c1cc1ccc3c(c1c2)OCO3 NPC96405 Coptisine Chloride CHEMBL498722 72321 NPC96405 C19H14NO4.ClH 320.09 -1.7821 3 2.823 0 0 40.8 0 6 24 0 InChI=1S/C19H14NO4.ClH/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14;/h1-2,5-8H,3-4,9-10H2;1H/q+1;/p-1 LUXPUVKJHVUJAV-UHFFFAOYSA-M C1Oc2c(O1)cc1c(c2)CC[n+]2c1cc1ccc3c(c1c2)OCO3.[Cl-] NPC475556 Corchorusoside C 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL508079 44566921 NPC475556 C35H54O13 682.36 -3.2427 3.88 0.801 13 7 204.83 16 7 48 2 InChI=1S/C35H54O13/c1-17-30(48-31-29(41)28(40)27(39)24(15-36)47-31)23(37)13-26(45-17)46-19-4-8-32(2)21-5-9-33(3)20(18-12-25(38)44-16-18)7-11-35(33,43)22(21)6-10-34(32,42)14-19/h12,17,19-24,26-31,36-37,39-43H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28+,29-,30-,31+,32-,33-,34+,35+/m1/s1 ZOSJMTBTUZXPSR-YLGHRFGMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC474108 Cordatolide E 5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2,10-trimethyl-9,10-dihydropyrano[2,3-f]chromen-8-one CHEMBL462029 467235 NPC474108 C20H24O6 360.16 0.0962 3 2.027 3 2 93.06 10 3 26 0 InChI=1S/C20H24O6/c1-9-8-13(22)25-19-14(9)18-12(6-7-20(4,5)26-18)17(24)15(19)16(23)10(2)11(3)21/h6-7,9-11,21,24H,8H2,1-5H3 YBTZYMZAMUEVJB-UHFFFAOYSA-N O=C1CC(C)c2c(O1)c(C(=O)C(C(O)C)C)c(c1c2OC(C)(C)C=C1)O NPC240593 Cordoin (E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one CHEMBL450771 5961410 ZINC000013483573 5220 NPC240593 C20H20O3 308.14 1.0507 3.33 6.502 1 1 46.53 9 2 23 1 InChI=1S/C20H20O3/c1-15(2)12-13-23-17-9-10-18(20(22)14-17)19(21)11-8-16-6-4-3-5-7-16/h3-12,14,22H,13H2,1-2H3/b11-8+ DGUGLZYULGVSIZ-DHZHZOJOSA-N CC(=CCOc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1)C NPC14030 Corilagin CHEMBL449392 73568 ZINC000004098612 NPC14030 C27H22O18 634.08 -5.5485 2.45 -1.779 9 11 310.66 14 5 45 1 InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1 TUSDEZXZIZRFGC-XIGLUPEJSA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O NPC470077 Cornusalterin A (3S,9R,10R,13S,14S,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL1669589 53319543 NPC470077 C31H52O2 456.4 2.8749 4.65 9.809 2 1 29.46 15 4 33 1 InChI=1S/C31H52O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,12,17,21-23,25-26,32H,11,13-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,25?,26-,29+,30-,31+/m0/s1 XQBDRFMUTUDWCI-SXQODDTDSA-N COC(/C=C/C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)(C)C NPC470557 Cornusalterin B (8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CHEMBL2069125 70688780 NPC470557 C31H52O2 456.4 3.6835 4.65 10.471 2 0 26.3 14 4 33 1 InChI=1S/C31H52O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-25H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25?,29+,30-,31+/m0/s1 VXRYSPWFQKBSPW-BDROBAENSA-N COC(/C=C/C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCC(=O)C2(C)C)C)C)(C)C NPC470558 Cornusalterin C (3S,8R,9S,10R,13S,14R,17S)-17-[(E,2S)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL2069126 70682451 NPC470558 C31H54O2 458.41 3.1138 4.65 11.078 2 1 29.46 15 4 33 1 InChI=1S/C31H54O2/c1-21(11-10-17-27(2,3)33-9)22-14-19-31(8)24-12-13-25-28(4,5)26(32)16-18-29(25,6)23(24)15-20-30(22,31)7/h10,17,21-26,32H,11-16,18-20H2,1-9H3/b17-10+/t21-,22-,23-,24+,25?,26-,29+,30-,31+/m0/s1 AHAJUDPVPSLOAM-MCTQLSMQSA-N COC(/C=C/C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)(C)C NPC470078 Cornusalterin D (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL1669592 53318193 NPC470078 C30H46O 422.35 4.0562 4.65 10.279 1 0 17.07 11 4 31 1 InChI=1S/C30H46O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h9-10,12,21-23,25H,1,11,13-19H2,2-8H3/b10-9+/t21-,22-,23-,25?,28+,29-,30+/m0/s1 SPMYJZJNYRWSFW-ICRZDDGFSA-N CC(=C)/C=C/C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C NPC470044 Cornusalterin E (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one CHEMBL1668098 53325645 NPC470044 C30H48O 424.37 3.4321 4.65 10.893 1 0 17.07 13 4 31 1 InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h12,16-17,20-23,25H,9-11,13-15,18-19H2,1-8H3/t21-,22-,23-,25?,28+,29-,30+/m0/s1 ZYAWSDGOPQRREN-VNYVIHJJSA-N CC(CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)C=CC(=O)C2(C)C)C)C)C NPC470045 Cornusalterin F (9S,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-1-one CHEMBL1668099 53323673 NPC470045 C30H48O 424.37 3.4321 4.65 10.893 1 0 17.07 13 4 31 1 InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23-12-13-25-27(4,5)17-16-26(31)30(25,8)24(23)15-19-28(22,29)6/h12,16-17,20-22,24-25H,9-11,13-15,18-19H2,1-8H3/t21-,22-,24-,25?,28-,29+,30+/m0/s1 SRZGQWOHBSWCAT-MHNWUIROSA-N CC(CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)C(=O)C=CC2(C)C)C)C)C NPC470046 Cornusalterin G (9R,10R,13S,14S,17S)-17-[(2S,4R)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL1668100 53317046 NPC470046 C31H50O2 454.38 4.0817 4.65 9.048 2 0 26.3 14 4 33 1 InChI=1S/C31H50O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26H,11-17,19H2,1-9H3/t21-,22-,23-,24-,26?,29+,30-,31+/m0/s1 UDSUNACNDRCFFJ-SMLRQZPUSA-N CO[C@H](C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C)C=C(C)C NPC470047 Cornusalterin H (9R,10R,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL1668101 53324955 NPC470047 C31H50O2 454.38 4.0817 4.65 9.048 2 0 26.3 14 4 33 1 InChI=1S/C31H50O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26H,11-17,19H2,1-9H3/t21-,22+,23-,24-,26?,29+,30-,31+/m0/s1 UDSUNACNDRCFFJ-QIBYADRPSA-N CO[C@@H](C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C)C=C(C)C NPC470048 Cornusalterin I (10S,13S,14S,17S)-17-[(2S,4S)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one CHEMBL1668102 53317047 NPC470048 C31H48O2 452.37 4.488 4.65 8.519 2 0 26.3 14 4 33 1 InChI=1S/C31H48O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,13,18,21-23,26H,11-12,14-17,19H2,1-9H3/t21-,22+,23-,26?,29+,30-,31+/m0/s1 WISSQECJGFKWLU-NBCACCRGSA-N CO[C@@H](C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC=C1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C)C=C(C)C NPC470049 Cornusalterin J (3S,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-methoxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL1668103 53323674 NPC470049 C31H52O2 456.4 3.512 4.65 9.655 2 1 29.46 15 4 33 1 InChI=1S/C31H52O2/c1-20(2)18-22(33-9)19-21(3)23-12-16-31(8)25-10-11-26-28(4,5)27(32)14-15-29(26,6)24(25)13-17-30(23,31)7/h10,18,21-24,26-27,32H,11-17,19H2,1-9H3/t21-,22-,23-,24-,26?,27-,29+,30-,31+/m0/s1 CMYFKSGATOJENB-LRTLWCEFSA-N CO[C@H](C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)C=C(C)C NPC53911 Cornusalterin K (1R,8R,9S,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL1668104 50994389 UNPD146993 NPC53911 C30H50O2 442.38 2.7883 4.54 10.165 2 1 37.3 14 4 32 1 InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-14-16-29(7)22-12-13-24-27(4,5)25(31)18-26(32)30(24,8)23(22)15-17-28(21,29)6/h13,19-23,26,32H,9-12,14-18H2,1-8H3/t20-,21-,22+,23-,26+,28-,29+,30+/m0/s1 FEAAYJYTVFABGY-UHNHVWPPSA-N CC(CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)[C@H](O)CC(=O)C2(C)C)C)C)C NPC470050 Cornusalterin L (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5S)-5-(2-methylprop-1-enyl)oxolan-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL1668105 53319674 NPC470050 C30H46O2 438.35 3.5515 4.54 7.993 2 0 26.3 9 5 32 1 InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3/t20-,21-,22+,23+,25?,28-,29+,30-/m1/s1 WAGHSYJXJAHWPX-DYRFBARISA-N CC(=C[C@H]1OC[C@@H](C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C NPC222875 Coroglaucigenin 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL495179 12302399 UNPD50259 NPC222875 C23H34O5 390.24 -1.1232 3.44 2.131 5 3 86.99 6 5 28 0 InChI=1S/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16-,17+,18-,19+,21+,22+,23-/m0/s1 CDMVQQAHEQVSMF-AULARHRYSA-N OC[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O NPC329858 Coronaridine CHEMBL364613 73489 NPC329858 C21H26N2O2 338.2 -1.0027 3.33 3.941 4 1 45.33 5 3 25 0 InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1 NVVDQMVGALBDGE-KSWFMABOSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2 NPC278887 Coronaridine Hydroxyindolenine CHEMBL184480 14061706 32647 NPC278887 C21H26N2O3 354.19 -1.9767 3.22 2.727 5 1 62.13 6 3 26 0 InChI=1S/C21H26N2O3/c1-3-14-10-13-11-20(19(24)26-2)17(14)23(12-13)9-8-21(25)15-6-4-5-7-16(15)22-18(20)21/h4-7,13-14,17,25H,3,8-12H2,1-2H3/t13-,14-,17-,20-,21+/m0/s1 PEBWIYPIKTWOBT-XPZFDQFCSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)C1=Nc2c([C@@]1(CC3)O)cccc2 NPC251528 Coronarin C 4-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one CHEMBL1288154 52947374 4083 NPC251528 C20H30O3 318.22 1.7623 3.33 6.618 3 1 46.53 7 3 23 1 InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h12,15-17,21H,1,5-11H2,2-4H3/t15-,16-,17?,20+/m0/s1 RNPDONJEBKWTIQ-SEVYOHKTSA-N OC1OC(=O)C(=C1)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C NPC217394 Coronarin D (3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one CHEMBL1288153 52947373 4084 NPC217394 C20H30O3 318.22 1.7623 3.33 6.352 3 1 46.53 6 3 23 1 InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7-/t15-,16-,17?,20+/m0/s1 DYYYQLXAGIXUGM-FKKKBMQXSA-N OC1OC(=O)/C(=C\C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1 NPC469 Coronarin D Methyl Ether (3Z)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one CHEMBL1288155 52944913 4085 NPC469 C21H32O3 332.24 2.1708 3.44 6.871 3 0 35.53 7 3 24 1 InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8,16-18H,1,6-7,9-13H2,2-5H3/b15-8-/t16-,17-,18?,21+/m0/s1 AXVHMYNDGVQIQD-ZGXFQUMWSA-N COC1OC(=O)/C(=C\C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1 NPC277525 Coronarin E 3-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]furan CHEMBL109252 9971144 ZINC000015167693 4086 NPC277525 C20H28O 284.21 2.0344 3.55 7.793 0 0 13.14 5 3 21 1 InChI=1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1 QXVXYNOIXUIXBI-NDLVVHCESA-N C=C1CC[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C NPC201658 Coronopilin (3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione CHEMBL248564 257278 ZINC000004026171 NPC201658 C15H20O4 264.14 0.2625 2.67 0.578 4 1 63.6 3 3 19 0 InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1 GEUJJEYGSRWXPC-JISBIHODSA-N O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)CC1)O)C NPC71074 Corosolic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL391533 6918774 ZINC000008829484 41076 NPC71074 C30H48O4 472.36 1.2611 4.32 8.142 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 HFGSQOYIOKBQOW-ZSDYHTTISA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O NPC307335 Corosolic Acid Methyl Ester methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate CHEMBL394202 14109751 ZINC000044093663 37863 NPC307335 C31H50O4 486.37 1.5121 4.43 8.463 4 2 66.76 12 5 35 1 InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1 BRZWXKGDPAZBLF-OKUTUCSLSA-N COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)C)C NPC131002 Corossoline (2S)-4-[(8R,13R)-8,13-dihydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one CHEMBL445024 11071966 ZINC000043335237 4089 NPC131002 C35H64O6 580.47 -8.1153 4.65 10.114 6 3 96.22 31 2 41 2 InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1 GBNCDYGXXWZSAO-YZDQYAEISA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCCCC1=C[C@@H](OC1=O)C)O)O)O NPC7467 Corydaline (13S,13aR)-2,3,9,10-tetramethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline CHEMBL2165401 101301 ZINC000025692299 NPC7467 C22H27NO4 369.19 0.1678 3.33 2.845 1 0 40.16 9 4 27 0 InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 VRSRXLJTYQVOHC-YEJXKQKISA-N COc1cc2CCN3[C@@H](c2cc1OC)[C@@H](C)c1c(C3)c(OC)c(cc1)OC NPC39701 Corydalmine 2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol CHEMBL1209608 5316093 4104 NPC39701 C20H23NO4 341.16 -0.3117 3.11 2.029 1 1 51.16 7 4 25 0 InChI=1S/C20H23NO4/c1-23-18-9-13-6-7-21-11-15-12(4-5-17(22)20(15)25-3)8-16(21)14(13)10-19(18)24-2/h4-5,9-10,16,22H,6-8,11H2,1-3H3 DIHXHTWYVOYYDC-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN1C2Cc2ccc(c(c2C1)OC)O NPC117188 Corydine (6aS)-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol CHEMBL489524 10153 ZINC000001651264 NPC117188 C20H23NO4 341.16 -0.221 3.11 1.718 1 1 51.16 8 4 25 0 InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 IDQUPXZJURZAGF-ZDUSSCGKSA-N COc1cc2CCN([C@@H]3c2c(c1O)c1c(C3)ccc(c1OC)OC)C NPC102338 Corynanrheidine methyl (E)-2-[(2S,3S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate CHEMBL60533 3000341 UNPD190418 NPC102338 C22H28N2O3 368.21 -0.7897 3.33 3.811 5 1 54.56 8 4 27 0 InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17+,20+/m1/s1 NMLUOJBSAYAYEM-QALMDFCDSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1cccc2)/C(=O)OC NPC196251 Corynantheidine methyl (Z)-2-[(2S,3S,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate CHEMBL1668783 6540753 ZINC000013408812 NPC196251 C22H28N2O3 368.21 -0.7897 3.33 3.811 5 1 54.56 8 4 27 0 InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13-/t14-,17+,20+/m1/s1 NMLUOJBSAYAYEM-OCUKFOPLSA-N CO/C=C(/[C@H]1C[C@@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1cccc2)\C(=O)OC NPC148468 Corynoxeine methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate CHEMBL481358 44568160 ZINC000033830335 4118 NPC148468 C22H26N2O4 382.19 0.1235 3.22 3.025 6 1 71.36 8 4 28 0 InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1 MUVGVMUWMAGNSY-KAXDATADSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1C=C)CC[C@@]12C(=Nc2c1cccc2)O)/C(=O)OC NPC125924 Coryternatine A 5-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid CHEMBL1209457 46911013 UNPD192772 NPC125924 C19H17NO6 355.11 -0.9864 2.78 2.475 3 2 86.25 4 5 26 0 InChI=1S/C19H17NO6/c21-19(22)17-11(1-2-14-18(17)26-9-23-14)5-13-12-7-16-15(24-8-25-16)6-10(12)3-4-20-13/h1-2,6-7,13,20H,3-5,8-9H2,(H,21,22)/t13-/m0/s1 UZOSDBREZDOHGU-ZDUSSCGKSA-N OC(=O)c1c(ccc2c1OCO2)C[C@@H]1NCCc2c1cc1OCOc1c2 NPC469815 Coryternatine B 2,3-dimethoxy-6-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid CHEMBL1209535 49862537 NPC469815 C20H21NO6 371.14 -0.7873 2.89 2.548 3 2 86.25 8 4 27 0 InChI=1S/C20H21NO6/c1-24-15-4-3-12(18(20(22)23)19(15)25-2)7-14-13-9-17-16(26-10-27-17)8-11(13)5-6-21-14/h3-4,8-9,14,21H,5-7,10H2,1-2H3,(H,22,23)/t14-/m0/s1 KMFUNEOFNWQPNI-AWEZNQCLSA-N COc1c(OC)ccc(c1C(=O)O)C[C@@H]1NCCc2c1cc1OCOc1c2 NPC469816 Coryternatine C 2,3-dimethoxy-6-[[(5R)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzoic acid CHEMBL1209536 49862538 NPC469816 C20H21NO6 371.14 -0.7873 2.89 2.548 3 2 86.25 8 4 27 0 InChI=1S/C20H21NO6/c1-24-15-4-3-12(18(20(22)23)19(15)25-2)7-14-13-9-17-16(26-10-27-17)8-11(13)5-6-21-14/h3-4,8-9,14,21H,5-7,10H2,1-2H3,(H,22,23)/t14-/m1/s1 KMFUNEOFNWQPNI-CQSZACIVSA-N COc1c(OC)ccc(c1C(=O)O)C[C@H]1NCCc2c1cc1OCOc1c2 NPC158376 Corytuberine (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,11-diol CHEMBL227965 160500 ZINC000002554931 NPC158376 C19H21NO4 327.15 -0.6295 3 1.199 1 2 62.16 7 4 24 0 InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(24-3)19(22)17-15(11)12(20)8-10-4-5-13(23-2)18(21)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m0/s1 WHFUDAOCYRYAKQ-LBPRGKRZSA-N COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3 NPC270675 Cosmosiin 6''-(E)-P-Coumarate [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3597472 6439941 ZINC000059731794 NPC270675 C30H26O12 578.14 -3.3614 3.44 2.736 7 6 192.44 14 5 42 1 InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-13,24,27-33,36-38H,14H2/b10-3+/t24-,27-,28+,29-,30-/m1/s1 WPQRDUGBKUNFJW-ZZSHFKPLSA-N O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O NPC195685 Cosmosiin 6''-(Z)-P-Coumarate [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3597473 16109837 UNPD140747 NPC195685 C30H26O12 578.14 -3.3614 3.44 2.736 7 6 192.44 14 5 42 1 InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-13,24,27-33,36-38H,14H2/b10-3-/t24-,27-,28+,29-,30-/m1/s1 WPQRDUGBKUNFJW-SVZMWWRJSA-N O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C\c1ccc(cc1)O NPC142563 Costatolide CHEMBL7187 461128 UNPD113973 NPC142563 C22H26O5 370.18 0.2774 3.33 3.505 2 1 64.99 8 4 27 0 InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18-/m0/s1 NIDRYBLTWYFCFV-PZROIBLQSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@H]([C@@H](O1)C)C NPC269206 Costunolide (3aS,6E,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one CHEMBL86416 5281437 ZINC000030726859 NPC269206 C15H20O2 232.15 2.5287 2.89 3.308 2 0 26.3 2 2 17 0 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 HRYLQFBHBWLLLL-AHNJNIBGSA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC/C(=C/CC1)/C NPC65408 Cotinine (5S)-1-methyl-5-pyridin-3-ylpyrrolidin-2-one CHEMBL578211 854019 ZINC000000402766 NPC65408 C10H12N2O 176.09 -0.8361 2.23 0.746 3 0 33.2 2 2 13 0 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 UIKROCXWUNQSPJ-VIFPVBQESA-N O=C1CC[C@H](N1C)c1cccnc1 NPC81010 Coumaric Acid (E)-3-(4-hydroxyphenyl)prop-2-enoic acid CHEMBL66879 637542 UNPD19621 38154 NPC81010 C9H8O3 164.05 -0.339 2.12 1.886 2 2 57.53 4 1 12 0 InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ NGSWKAQJJWESNS-ZZXKWVIFSA-N OC(=O)/C=C/c1ccc(cc1)O NPC139891 Coumarin chromen-2-one CHEMBL6466 323 ZINC000000074709 32978 NPC139891 C9H6O2 146.04 0.27 2.23 2.706 1 0 26.3 0 2 11 0 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H ZYGHJZDHTFUPRJ-UHFFFAOYSA-N O=c1ccc2c(o1)cccc2 NPC227255 Coumarinic Acid Methyl Ether (E)-3-(2-methoxyphenyl)prop-2-enoic acid CHEMBL95203 734154 ZINC000000149577 26871 NPC227255 C10H10O3 178.06 0.0695 2.23 2.405 2 1 46.53 5 1 13 0 InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+ FEGVSPGUHMGGBO-VOTSOKGWSA-N COc1ccccc1/C=C/C(=O)O NPC41326 Coumestrol 3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one CHEMBL30707 5281707 ZINC000000001219 4190 NPC41326 C15H8O5 268.04 -1.1658 2.56 1.952 1 2 79.9 2 4 20 0 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H ZZIALNLLNHEQPJ-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O NPC73413 Coumurrayin 5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one CHEMBL3235998 176911 ZINC000005158947 4193 NPC73413 C16H18O4 274.12 2.0438 2.78 3.077 1 0 44.76 8 2 20 0 InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5,7-9H,6H2,1-4H3 CPXPWRXPEOMRNV-UHFFFAOYSA-N COc1cc(OC)c2c(c1CC=C(C)C)oc(=O)cc2 NPC211820 Cpg [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate CHEMBL283807 6804 UNPD40372 NPC211820 C10H14N5O8P 363.06 -2.151 1.02 -3.301 13 7 212.55 9 3 24 2 InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 RQFCJASXJCIDSX-UUOKFMHZSA-N O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(=N)nc2O)COP(=O)(O)O NPC222814 Cremastranone 5,7-dihydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,3-dihydrochromen-4-one CHEMBL3581076 21676260 29099 NPC222814 C18H18O7 346.11 -1.7143 2.67 0.2 1 3 105.45 9 3 25 0 InChI=1S/C18H18O7/c1-23-13-4-3-9(6-11(13)19)5-10-8-25-14-7-12(20)18(24-2)17(22)15(14)16(10)21/h3-4,6-7,10,19-20,22H,5,8H2,1-2H3 DSTDMPAJBBOFCE-UHFFFAOYSA-N COc1ccc(cc1O)CC1COc2c(C1=O)c(O)c(c(c2)O)OC NPC233108 Cremastrine [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-3-methylpentanoate CHEMBL480464 656392 ZINC000032303965 28153 NPC233108 C14H25NO3 255.18 -1.9843 2.56 1.73 4 1 49.77 9 2 18 0 InChI=1S/C14H25NO3/c1-3-10(2)13(16)14(17)18-9-11-6-8-15-7-4-5-12(11)15/h10-13,16H,3-9H2,1-2H3/t10-,11-,12+,13-/m1/s1 AVBKRVFZNFJQBK-FVCCEPFGSA-N CC[C@H]([C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O)C NPC82533 Crinamine CHEMBL1221865 12096833 4236 NPC82533 C17H19NO4 301.13 -1.1196 2.78 0.478 3 1 51.16 3 5 22 0 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17+/m0/s1 YGPRSGKVLATIHT-GNCDUGFZSA-N CO[C@H]1C=C[C@@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 NPC43053 Crocetin (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid CHEMBL464792 5281232 ZINC000004097701 NPC43053 C20H24O4 328.17 4.5806 3.22 4.472 4 2 74.6 14 0 24 0 InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ PANKHBYNKQNAHN-MQQNZMFNSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O)/C)/C)/C=C/C=C(/C(=O)O)\C NPC475186 Crocetin Monogentibiosyl Ester (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid CHEMBL500492 44575352 NPC475186 C32H44O14 652.27 0.9293 3.44 1.629 14 8 232.9 26 2 46 3 InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32-/m1/s1 VULLCGFNYWDRHL-CCHFYQIXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC40583 Crotafuran A CHEMBL6900 10245439 UNPD80071 NPC40583 C20H16O4 320.1 -0.1136 3.22 3.106 0 1 51.83 3 5 24 0 InChI=1S/C20H16O4/c1-10(2)17-8-14-16(23-17)6-5-12-15-9-22-18-7-11(21)3-4-13(18)20(15)24-19(12)14/h3-8,15,20-21H,1,9H2,2H3/t15-,20-/m0/s1 BNHKKFCHFULPFL-YWZLYKJASA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2cc(o1)C(=C)C NPC109180 Crotafuran B CHEMBL267742 10358740 UNPD61879 NPC109180 C19H14O5 322.08 -1.5214 3 2.287 1 1 68.9 3 5 24 0 InChI=1S/C19H14O5/c1-9(20)16-7-13-15(23-16)5-4-11-14-8-22-17-6-10(21)2-3-12(17)19(14)24-18(11)13/h2-7,14,19,21H,8H2,1H3/t14-,19-/m0/s1 RRVLNZLJKIPESL-LIRRHRJNSA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2cc(o1)C(=O)C NPC8466 Crotonaldehyde (E)-but-2-enal CHEMBL1086445 447466 ZINC000001686876 37584 NPC8466 C4H6O 70.04 0.6082 1.79 0.817 1 0 17.07 2 0 5 0 InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+ MLUCVPSAIODCQM-NSCUHMNNSA-N C/C=C/C=O NPC297363 Crotonic Acid (E)-but-2-enoic acid CHEMBL1213528 637090 UNPD13065 NPC297363 C4H6O2 86.04 0.5608 1.68 0.736 2 1 37.3 3 0 6 0 InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+ LDHQCZJRKDOVOX-NSCUHMNNSA-N C/C=C/C(=O)O NPC190298 Cryptocaryanone A (3aS,7R,9bR)-7-phenyl-3a,7,8,9b-tetrahydro-1H-furo[3,2-f]chromene-2,9-dione CHEMBL1223795 10356404 UNPD147998 NPC190298 C17H14O4 282.09 -0.5531 2.89 2.961 4 0 52.6 1 4 21 0 InChI=1S/C17H14O4/c18-12-9-15(10-4-2-1-3-5-10)20-14-7-6-13-11(17(12)14)8-16(19)21-13/h1-7,11,13,15H,8-9H2/t11-,13-,15+/m0/s1 VISHTIMCJNWYLP-CORIIIEPSA-N O=C1O[C@@H]2[C@H](C1)C1=C(C=C2)O[C@H](CC1=O)c1ccccc1 NPC51174 Cryptocaryone (3aR,4Z,7aS)-4-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-3a,7a-dihydro-3H-1-benzofuran-2,5-dione CHEMBL1782085 10379026 UNPD181010 NPC51174 C17H14O4 282.09 -0.1386 2.89 4.448 4 1 63.6 3 3 21 0 InChI=1S/C17H14O4/c18-13(7-6-11-4-2-1-3-5-11)17-12-10-16(20)21-15(12)9-8-14(17)19/h1-9,12,15,18H,10H2/b7-6+,17-13-/t12-,15-/m0/s1 PTLQMLWEJRHXDU-VHIARPGFSA-N O/C(=C/1\C(=O)C=C[C@H]2[C@@H]1CC(=O)O2)/C=C/c1ccccc1 NPC296163 Cryptolepine 5-methylindolo[3,2-b]quinoline CHEMBL119096 82143 ZINC000000898100 NPC296163 C16H12N2 232.1 -0.1437 3 4.596 2 0 15.6 1 4 18 0 InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3 KURWKDDWCJELSV-UHFFFAOYSA-N Cn1c2ccccc2cc2c1c1ccccc1n2 NPC102336 Cryptomeridiol (1R,4aR,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol CHEMBL1288770 52940854 4282 NPC102336 C15H28O2 240.21 0.1703 2.89 3.575 2 2 40.46 7 2 17 0 InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11?,12-,14-,15-/m1/s1 LKKDASYGWYYFIK-ZJPTYJIISA-N CC(C1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)(O)C NPC134413 Cryptophycin 16 (3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone CHEMBL502895 10508360 UNPD99306 NPC134413 C34H41ClN2O8 640.26 1.1908 3.99 6.892 9 2 139.54 15 4 45 1 InChI=1S/C34H41ClN2O8/c1-20(2)17-28-34(41)44-26(21(3)31-32(45-31)23-9-6-5-7-10-23)11-8-12-29(38)37-25(33(40)36-16-15-30(39)43-28)19-22-13-14-27(42-4)24(35)18-22/h5-10,12-14,18,20-21,25-26,28,31-32H,11,15-17,19H2,1-4H3,(H,36,40)(H,37,38)/b12-8+/t21-,25+,26-,28-,31+,32+/m0/s1 ATKRDMWWPRZLSY-BJJCRNJMSA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)CCN=C1O)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C NPC49315 Cryptophycin 175 (3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone CHEMBL506269 10604522 UNPD101431 NPC49315 C35H42Cl2N2O7 672.24 2.9178 4.1 9.013 8 2 127.01 17 3 46 1 InChI=1S/C35H42Cl2N2O7/c1-21(2)16-30-35(43)45-29(22(3)14-15-24-10-7-6-8-11-24)12-9-13-31(40)39-28(33(41)38-20-23(4)34(42)46-30)19-25-17-26(36)32(44-5)27(37)18-25/h6-11,13-15,17-18,21-23,28-30H,12,16,19-20H2,1-5H3,(H,38,41)(H,39,40)/b13-9+,15-14+/t22-,23-,28-,29+,30+/m1/s1 WTWQLCDDGYJOLG-GAWFYVAGSA-N COc1c(Cl)cc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H](/C=C/c1ccccc1)C NPC227778 Cryptophycin 176 (3S,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone CHEMBL452431 21591965 UNPD70982 NPC227778 C33H39ClN2O8 626.24 0.7823 3.88 6.373 9 3 150.54 14 4 44 1 InChI=1S/C33H39ClN2O8/c1-19(2)16-27-33(41)43-26(20(3)30-31(44-30)22-8-5-4-6-9-22)10-7-11-28(38)36-24(32(40)35-15-14-29(39)42-27)18-21-12-13-25(37)23(34)17-21/h4-9,11-13,17,19-20,24,26-27,30-31,37H,10,14-16,18H2,1-3H3,(H,35,40)(H,36,38)/b11-7+/t20-,24+,26-,27-,30+,31+/m0/s1 ZOBPQYRFOOKIQZ-JZZSZVNESA-N CC(C[C@@H]1OC(=O)CCN=C(O)[C@@H](Cc2ccc(c(c2)Cl)O)N=C(/C=C/C[C@H](OC1=O)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C)O)C NPC86678 Cryptophycin 326 (3S,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone CHEMBL502931 11169871 UNPD73163 NPC86678 C34H40Cl2N2O8 674.22 1.9351 3.88 6.988 9 2 139.54 16 4 46 1 InChI=1S/C34H40Cl2N2O8/c1-19(2)15-27-34(42)45-26(20(3)30-31(46-30)22-9-6-5-7-10-22)11-8-12-28(39)38-25(33(41)37-14-13-29(40)44-27)18-21-16-23(35)32(43-4)24(36)17-21/h5-10,12,16-17,19-20,25-27,30-31H,11,13-15,18H2,1-4H3,(H,37,41)(H,38,39)/b12-8+/t20-,25+,26-,27-,30+,31+/m0/s1 CMKDWVQADDGVPU-QXLIMSJFSA-N COc1c(Cl)cc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)CCN=C1O)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C NPC271958 Cryptophycin 327 (3S,6R,10R,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone CHEMBL452448 11422411 UNPD185168 NPC271958 C35H43ClN2O8 654.27 1.4508 4.1 7.185 9 2 139.54 16 4 46 1 InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9-/t21-,22+,26-,27+,29+,31-,32-/m1/s1 PSNOPSMXOBPNNV-GKPRUIBSSA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C\C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C NPC45112 Cryptophycin 38 (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2S,3S)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone CHEMBL450143 10699481 UNPD99261 NPC45112 C35H43ClN2O8 654.27 1.4508 4.1 7.185 9 2 139.54 16 4 46 1 InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26-,27+,29+,31+,32+/m1/s1 PSNOPSMXOBPNNV-PJIUNSFYSA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H]([C@@H]1O[C@H]1c1ccccc1)C NPC151030 Cryptophycin 46 (3S,6R,10S,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone CHEMBL492459 10258579 UNPD22206 NPC151030 C35H43ClN2O7 638.28 2.1735 4.21 8.917 8 2 127.01 16 3 45 1 InChI=1S/C35H43ClN2O7/c1-22(2)18-31-35(42)44-29(23(3)14-15-25-10-7-6-8-11-25)12-9-13-32(39)38-28(33(40)37-21-24(4)34(41)45-31)20-26-16-17-30(43-5)27(36)19-26/h6-11,13-17,19,22-24,28-29,31H,12,18,20-21H2,1-5H3,(H,37,40)(H,38,39)/b13-9+,15-14+/t23-,24-,28+,29+,31+/m1/s1 QLGFKEFRTAOKJU-FDUWFYLVSA-N COc1ccc(cc1Cl)C[C@@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H](/C=C/c1ccccc1)C NPC263507 Cryptophycin A (3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone CHEMBL441018 6438401 UNPD141328 NPC263507 C35H43ClN2O8 654.27 1.4508 4.1 7.185 9 2 139.54 16 4 46 1 InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26-,27+,29+,31-,32-/m1/s1 PSNOPSMXOBPNNV-VVCTWANISA-N COc1ccc(cc1Cl)C[C@H]1N=C(O)/C=C/C[C@H](OC(=O)[C@@H](OC(=O)[C@@H](CN=C1O)C)CC(C)C)[C@@H]([C@H]1O[C@@H]1c1ccccc1)C NPC144863 Cryptopleurine (14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine CHEMBL198075 92765 ZINC000004098776 NPC144863 C24H27NO3 377.2 -0.971 3.66 3.808 1 0 30.93 6 5 28 0 InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1 RSHYSOGXGSUUIJ-OAHLLOKOSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCCC[C@@H]2C1)OC NPC77000 Cryptotanshinone (1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL187460 160254 ZINC000002109876 NPC77000 C19H20O3 296.14 0.0397 3.22 4.812 3 0 43.37 3 4 22 0 InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 GVKKJJOMQCNPGB-JTQLQIEISA-N C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C NPC171550 Cubebin (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol CHEMBL3752996 14137603 4305 NPC171550 C20H20O6 356.13 -1.0458 3 3.083 2 1 66.38 5 5 26 0 InChI=1S/C20H20O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15,20-21H,5-6,9-11H2/t14-,15+,20?/m0/s1 DIYWRNLYKJKHAM-VKWYCSODSA-N OC1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC239273 Cucurbitacin A [(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate CHEMBL455518 5281315 ZINC000004097796 NPC239273 C32H46O9 574.31 -0.3198 3.99 2.022 9 4 158.43 19 4 41 0 InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 IHTCCHVMPGDDSL-IVNGUWCNSA-N OC[C@]12C(=O)C[C@]3([C@@]([C@@H]2CC=C2[C@H]1C[C@H](O)C(=O)C2(C)C)(C)C[C@H]([C@@H]3[C@](C(=O)/C=C/C(OC(=O)C)(C)C)(O)C)O)C NPC475524 Cucurbitacin B [(E,6R)-6-[(2S,8S,9R,10S,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate CHEMBL507237 15944763 NPC475524 C32H46O8 558.32 0.7709 4.1 2.725 8 3 138.2 18 4 40 0 InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20-,21+,22-,25-,29-,30+,31-,32-/m0/s1 IXQKXEUSCPEQRD-QATBOUOLSA-N CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@@H]1C[C@H](O)C(=O)C2(C)C)C)C)(O)C)(C)C NPC311612 Cucurbitacin D (2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CHEMBL493646 5281318 ZINC000004097799 NPC311612 C30H44O7 516.31 0.3918 3.99 1.985 7 4 132.13 16 4 37 0 InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 SRPHMISUTWFFKJ-QJNWWGCFSA-N O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C NPC221144 Cucurbitacin E [(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate CHEMBL455056 5281319 ZINC000004097800 6732 NPC221144 C32H44O8 556.3 1.1668 4.1 3.404 8 3 138.2 18 4 40 0 InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1 NDYMQXYDSVBNLL-MUYMLXPFSA-N CC(=O)OC(/C=C/C(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C=C(O)C(=O)C2(C)C)C)C)(O)C)(C)C NPC111323 Cucurbitacin I (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,9,13,14-pentamethyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione CHEMBL387737 5281321 ZINC000004097803 NPC111323 C30H42O7 514.29 0.7877 3.99 2.664 7 4 132.13 16 4 37 0 InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 NISPVUDLMHQFRQ-MKIKIEMVSA-N OC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C NPC267375 Cudraflavanone A (2S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL220746 21721847 UNPD19432 NPC267375 C25H26O6 422.17 0.9708 3.55 2.804 1 3 96.22 10 4 31 0 InChI=1S/C25H26O6/c1-13(2)5-6-15-17(26)11-22-23(24(15)29)19(28)12-21(30-22)16-9-14-7-8-25(3,4)31-20(14)10-18(16)27/h5,7-11,21,26-27,29H,6,12H2,1-4H3/t21-/m0/s1 XPMCEWWRVJLSLM-NRFANRHFSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1cc2C=CC(Oc2cc1O)(C)C)C NPC166689 Cudraflavanone D (2S)-2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL218741 44419446 UNPD67699 NPC166689 C25H28O6 424.19 1.4801 3.55 2.874 1 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-13(2)5-7-15-9-17(19(27)10-18(15)26)22-12-21(29)24-23(31-22)11-20(28)16(25(24)30)8-6-14(3)4/h5-6,9-11,22,26-28,30H,7-8,12H2,1-4H3/t22-/m0/s1 XLHAGJGNSIEVFB-QFIPXVFZSA-N CC(=CCc1cc([C@@H]2CC(=O)c3c(O2)cc(c(c3O)CC=C(C)C)O)c(cc1O)O)C NPC321623 Cudraflavone A CHEMBL230558 5316261 NPC321623 C25H22O6 418.14 0.7464 3.55 3.232 1 2 85.22 7 5 31 0 InChI=1S/C25H22O6/c1-12(2)9-18-21-23(28)20-19(11-17-14(22(20)27)7-8-25(3,4)31-17)30-24(21)15-6-5-13(26)10-16(15)29-18/h5-11,18,26-27H,1-4H3 UEENYRGPBCHSLB-UHFFFAOYSA-N CC(=CC1Oc2cc(O)ccc2c2c1c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C)C NPC78803 Cudraflavone B 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one CHEMBL221907 5319925 ZINC000013130923 25464 NPC78803 C25H24O6 420.16 0.8118 3.55 3.627 1 3 96.22 10 4 31 0 InChI=1S/C25H24O6/c1-13(2)5-7-17-23(29)21-20(30-24(17)15-8-6-14(26)11-18(15)27)12-19-16(22(21)28)9-10-25(3,4)31-19/h5-6,8-12,26-28H,7H2,1-4H3 XIWCDUHPYMOFIL-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)c1ccc(cc1O)O)C NPC303633 Cudraflavone C 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one CHEMBL485777 5319924 ZINC000014727555 NPC303633 C25H26O6 422.17 1.3211 3.55 3.697 1 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-13(2)5-8-16-20(28)12-21-22(23(16)29)24(30)18(9-6-14(3)4)25(31-21)17-10-7-15(26)11-19(17)27/h5-7,10-12,26-29H,8-9H2,1-4H3 MUUDYSFWQUSAOO-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)c1ccc(cc1O)O)C NPC235018 Cudratricusxanthone A 2,3,6,8-tetrahydroxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one CHEMBL200640 11153672 ZINC000013411975 NPC235018 C23H24O6 396.16 1.24 3.33 3.35 1 4 107.22 12 3 29 0 InChI=1S/C23H24O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,24-27H,1,8H2,2-5H3 FUEJTEBWTNXAPG-UHFFFAOYSA-N C=CC(c1c(O)cc(c2c1oc1cc(O)c(c(c1c2=O)CC=C(C)C)O)O)(C)C NPC152951 Cudraxanthone 1,5-dihydroxy-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one CHEMBL1224332 10449043 UNPD71959 NPC152951 C19H18O5 326.12 0.4871 3 2.603 1 2 75.99 8 3 24 0 InChI=1S/C19H18O5/c1-10(2)7-8-11-14(23-3)9-15-16(17(11)21)18(22)12-5-4-6-13(20)19(12)24-15/h4-7,9,20-21H,8H2,1-3H3 INFMYEMPDJIILH-UHFFFAOYSA-N COc1cc2oc3c(O)cccc3c(=O)c2c(c1CC=C(C)C)O NPC220313 Cudraxanthone C 3,6,8-trihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one CHEMBL200429 44405862 UNPD177903 NPC220313 C24H26O6 410.17 1.6485 3.44 3.44 1 3 96.22 13 3 30 0 InChI=1S/C24H26O6/c1-7-24(4,5)20-15(26)10-14(25)19-21(28)18-13(9-8-12(2)3)22(29-6)16(27)11-17(18)30-23(19)20/h7-8,10-11,25-27H,1,9H2,2-6H3 ZTYHIXDBHBLOBX-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)c(c(cc1O)O)C(C=C)(C)C NPC32694 Cudraxanthone D 2,3,8-trihydroxy-6-methoxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one CHEMBL425926 11611248 ZINC000013411981 NPC32694 C24H26O6 410.17 1.6485 3.44 3.869 1 3 96.22 13 3 30 0 InChI=1S/C24H26O6/c1-7-24(4,5)20-17(29-6)10-14(25)19-22(28)18-13(9-8-12(2)3)21(27)15(26)11-16(18)30-23(19)20/h7-8,10-11,25-27H,1,9H2,2-6H3 UIIGEZZURHDEDK-UHFFFAOYSA-N COc1cc(O)c2c(c1C(C=C)(C)C)oc1c(c2=O)c(CC=C(C)C)c(c(c1)O)O NPC172770 Cudraxanthone L 1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)xanthen-9-one CHEMBL197916 11486277 ZINC000013412042 NPC172770 C23H24O6 396.16 1.24 3.33 3.35 1 4 107.22 12 3 29 0 InChI=1S/C23H24O6/c1-6-23(4,5)18-14(24)10-16-17(21(18)28)20(27)13-9-15(25)19(26)12(22(13)29-16)8-7-11(2)3/h6-7,9-10,24-26,28H,1,8H2,2-5H3 LVKPSBFBKBJJOB-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(CC=C(C)C)c(c(c1)O)O)(C)C NPC329669 Cudraxanthone M 4,7,8-trihydroxy-2,3,3-trimethyl-9-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one CHEMBL371024 11689770 NPC329669 C23H24O6 396.16 0.8396 3.33 3.058 1 3 96.22 10 4 29 0 InChI=1S/C23H24O6/c1-10(2)6-7-12-19(25)14(24)8-13-20(26)17-15(29-22(12)13)9-16-18(21(17)27)23(4,5)11(3)28-16/h6,8-9,11,24-25,27H,7H2,1-5H3 ZYJVDWWKUSJAQY-UHFFFAOYSA-N CC(=CCc1c(O)c(O)cc2c1oc1cc3OC(C(c3c(c1c2=O)O)(C)C)C)C NPC252067 Cuminaldehyde 4-propan-2-ylbenzaldehyde CHEMBL161577 326 UNPD164911 34401 NPC252067 C10H12O 148.09 0.3805 2.45 4.48 1 0 17.07 4 1 11 0 InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 WTWBUQJHJGUZCY-UHFFFAOYSA-N O=Cc1ccc(cc1)C(C)C NPC151214 Cumingianoside A CHEMBL451574 10439987 UNPD90321 NPC151214 C40H66O12 738.46 -0.9636 4.54 5.978 12 6 192.44 27 6 52 4 InChI=1S/C40H66O12/c1-20(16-24(43)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(50-22(3)42)35(4,5)27(37)17-29(38(26,40)9)52-34-32(46)31(45)30(44)25(51-34)18-49-21(2)41/h20,23-34,43-48H,10-19H2,1-9H3/t20-,23-,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,34-,37+,38-,39+,40+/m0/s1 LWBFDADHSVYUPS-VAEWVCEVSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)C[C@H]([C@@]1([C@@H]2CC[C@@]23[C@]1(CC[C@H]3[C@H](C[C@H]([C@@H](C(O)(C)C)O)O)C)C2)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)C NPC191915 Cumingianoside C CHEMBL503335 9987638 UNPD110308 NPC191915 C41H68O12 752.47 -0.5551 4.65 6.497 12 5 181.44 28 6 53 3 InChI=1S/C41H68O12/c1-21(17-25(44)34(48)37(6,7)49-10)24-11-16-41-20-40(24,41)15-12-27-38(8)14-13-29(51-23(3)43)36(4,5)28(38)18-30(39(27,41)9)53-35-33(47)32(46)31(45)26(52-35)19-50-22(2)42/h21,24-35,44-48H,11-20H2,1-10H3/t21-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33+,34-,35-,38+,39-,40+,41+/m0/s1 TZKXHZFZNDJTCA-DHCGTJORSA-N COC([C@H]([C@@H](C[C@@H]([C@@H]1CC[C@@]23[C@]1(CC[C@H]1[C@@]3(C)[C@H](O[C@@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3O)O)O)C[C@@H]3[C@]1(C)CC[C@H](C3(C)C)OC(=O)C)C2)C)O)O)(C)C NPC127295 Cupacinoside [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate CHEMBL1775012 52951499 UNPD200919 NPC127295 C40H62O14 766.41 3.3267 4.32 5.899 14 2 182.58 35 2 54 3 InChI=1S/C40H62O14/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-19-26(5)20-21-47-39-36(34(46)33(45)32(53-39)22-48-28(7)41)54-40-38(52-31(10)44)37(51-30(9)43)35(27(6)49-40)50-29(8)42/h14,16,18,20,27,32-40,45-46H,11-13,15,17,19,21-22H2,1-10H3/b24-16+,25-18+,26-20+/t27-,32+,33+,34-,35-,36+,37+,38+,39+,40-/m0/s1 WIVIEKSHGBRJOH-UZZLBKCXSA-N C/C(=C\CO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O)O)/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C NPC96759 Cupacinoxepin CHEMBL1775014 52951623 UNPD200917 NPC96759 C31H52O3 472.39 3.5604 4.54 9.933 3 0 35.53 9 5 34 1 InChI=1S/C31H52O3/c1-25(2)15-10-16-28(6)23-12-11-22-27(5)17-14-24(32)33-26(3,4)21(27)13-18-29(22,7)34-30(23,8)19-20-31(25,28)9/h21-23H,10-20H2,1-9H3/t21-,22+,23+,27-,28+,29+,30+,31-/m0/s1 ZOSNTVJOXIRCCT-ISLDYSMMSA-N O=C1CC[C@]2([C@H](C(O1)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@](O1)(C)CC[C@@]1([C@]2(C)CCCC1(C)C)C)C)C NPC222713 Cupressuflavone 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL1208973 5281609 ZINC000004098511 NPC222713 C30H18O10 538.09 -3.769 3.66 2.302 2 6 173.98 9 6 40 1 InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H LADPNODMUXOPRG-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O NPC260604 Curculigoside B [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-hydroxy-6-methoxybenzoate CHEMBL403237 132567 ZINC000029128983 4385 NPC260604 C21H24O11 452.13 -3.2591 2.56 1.171 7 6 175.37 15 3 32 1 InChI=1S/C21H24O11/c1-29-14-4-2-3-12(24)16(14)20(28)30-9-10-7-11(23)5-6-13(10)31-21-19(27)18(26)17(25)15(8-22)32-21/h2-7,15,17-19,21-27H,8-9H2,1H3/t15-,17-,18+,19-,21-/m1/s1 DIZYHORWVKHYCQ-PEVLUNPASA-N OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)c2c(O)cccc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC217950 Curculigoside D [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2,6-dimethoxybenzoate CHEMBL258047 21580518 ZINC000029128981 27533 NPC217950 C22H26O11 466.15 -2.8506 2.67 1.472 7 5 164.37 16 3 33 0 InChI=1S/C22H26O11/c1-29-14-8-7-12(24)20(30-2)16(14)21(28)31-10-11-5-3-4-6-13(11)32-22-19(27)18(26)17(25)15(9-23)33-22/h3-8,15,17-19,22-27H,9-10H2,1-2H3/t15-,17-,18+,19-,22-/m1/s1 FUMJMMSKXPMVAE-DRASZATQSA-N OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)c2c(OC)ccc(c2OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC215215 Curcumenol CHEMBL2367910 12304275 NPC215215 C15H22O2 234.16 2.327 2.89 1.748 2 1 29.46 5 3 17 0 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3/t11-,12-,14-,15-/m0/s1 ISFMXVMWEWLJGJ-JURCDPSOSA-N CC(=C1C[C@]23O[C@@]1(O)C=C([C@@H]3CC[C@@H]2C)C)C NPC109083 Curcumin (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one CHEMBL116438 5281767 ZINC000100067274 NPC109083 C21H20O6 368.13 -0.6611 3.11 2.955 2 3 96.22 12 2 27 0 InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13- ZIUSSTSXXLLKKK-KOBPDPAPSA-N COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)ccc1O NPC163076 Cyanide formonitrile CHEMBL183419 768 UNPD129454 9716 NPC163076 CHN 27.01 0.5675 1.46 -0.357 1 0 23.79 0 0 2 0 InChI=1S/CHN/c1-2/h1H LELOWRISYMNNSU-UHFFFAOYSA-N C#N NPC46274 Cyanidin 2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol CHEMBL404515 128861 UNPD184013 NPC46274 C15H10O6 288.06 -2.3015 2.45 0.742 1 6 101.15 6 3 21 1 InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1 VEVZSMAEJFVWIL-UHFFFAOYSA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)O)O NPC226331 Cyanidin Chloride 2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol;chloride CHEMBL511367 68247 NPC226331 C15H10O6.ClH 287.06 -2.6353 2.45 0.742 1 5 103.98 6 3 21 0 InChI=1S/C15H10O6.ClH/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;/h1-6H,(H4-,16,17,18,19,20);1H COAWNPJQKJEHPG-UHFFFAOYSA-N Oc1cc(O)c2c(c1)[o+]c(c(c2)[O-])c1ccc(c(c1)O)O.Cl NPC49492 Cyasterone (3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one CHEMBL494249 119444 ZINC000008214375 NPC49492 C29H44O8 520.3 -1.1455 3.77 1.159 8 5 144.52 14 5 37 0 InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 NEFYSBQJYCICOG-YSEUJXISSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](C[C@@H]1[C@@H](C)OC(=O)[C@H]1C)O)(O)C)C NPC262567 Cyclamin CHEMBL373379 441916 UNPD8676 4456 NPC262567 C58H94O27 1222.6 -6.9052 4.87 -0.621 27 15 422.05 35 11 85 3 InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1 JPEQATLMKATGAQ-JOONIPAFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC158367 Cyclamiretin A CHEMBL374093 44419686 UNPD43345 NPC158367 C47H76O17 912.51 -3.4221 4.76 2.913 17 9 263.75 24 9 64 2 InChI=1S/C47H76O17/c1-22-30(51)33(54)36(57)39(60-22)64-37-34(55)31(52)23(18-48)61-40(37)62-24-19-58-38(35(56)32(24)53)63-29-10-11-43(5)25(41(29,2)3)8-12-44(6)26(43)9-13-47-27-16-42(4,20-49)14-15-46(27,21-59-47)28(50)17-45(44,47)7/h20,22-40,48,50-57H,8-19,21H2,1-7H3/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,42-,43-,44+,45-,46+,47-/m0/s1 MKOLINYFCYHLHC-AIZXFEFNSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC212551 Cyclic Adenosine Monophosphate (4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol CHEMBL316966 6076 UNPD107823 NPC212551 C10H12N5O6P 329.05 -1.6059 1.24 -2.878 11 3 164.65 4 4 22 1 InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 IVOMOUWHDPKRLL-KQYNXXCUSA-N O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2N NPC303045 Cyclo(Lphe-L-Val) (3S,6S)-3-benzyl-6-propan-2-ylpiperazine-2,5-dione CHEMBL503815 13783105 ZINC000005761413 NPC303045 C14H18N2O2 246.14 0.1579 2.56 3.676 4 2 65.18 7 2 18 0 InChI=1S/C14H18N2O2/c1-9(2)12-14(18)15-11(13(17)16-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,15,18)(H,16,17)/t11-,12-/m0/s1 OQQPOHUVAQPSHJ-RYUDHWBXSA-N CC([C@@H]1N=C(O)[C@@H](N=C1O)Cc1ccccc1)C NPC35 Cycloaltilisin 6 1-(2,4-dihydroxyphenyl)-3-[5-[2-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]propan-1-one CHEMBL508746 10190977 UNPD103460 NPC35 C50H58O10 818.4 2.2036 5.86 9.286 2 8 195.98 33 4 60 3 InChI=1S/C50H58O10/c1-29(2)9-7-11-31(5)13-18-36-33(15-23-43(53)39-20-16-34(51)26-45(39)55)25-42(50(60)49(36)59)41-28-47(57)48(58)38(19-14-32(6)12-8-10-30(3)4)37(41)22-24-44(54)40-21-17-35(52)27-46(40)56/h9-10,13-14,16-17,20-21,25-28,51-52,55-60H,7-8,11-12,15,18-19,22-24H2,1-6H3/b31-13+,32-14+ BHDBRCJCCXGBOF-GCFMLEDASA-N C/C(=C\Cc1c(CCC(=O)c2ccc(cc2O)O)cc(c(c1O)O)c1cc(O)c(c(c1CCC(=O)c1ccc(cc1O)O)C/C=C(/CCC=C(C)C)\C)O)/CCC=C(C)C NPC475052 Cycloaltilisin 7 5-hydroxy-2-(4-hydroxyphenyl)-8-methyl-8-(4-methylpent-3-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one CHEMBL494579 11811595 NPC475052 C25H26O5 406.18 1.1816 3.66 4.013 1 2 75.99 9 4 30 0 InChI=1S/C25H26O5/c1-15(2)5-4-11-25(3)12-10-18-22(30-25)14-20(28)23-19(27)13-21(29-24(18)23)16-6-8-17(26)9-7-16/h5-10,12,14,21,26,28H,4,11,13H2,1-3H3 VSBUTPUUSVOZDI-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)cc(c1c2OC(CC1=O)c1ccc(cc1)O)O)C NPC41577 Cycloartanol CHEMBL225763 12760132 UNPD169626 NPC41577 C30H52O 428.4 2.0263 4.65 12.778 1 1 20.23 13 5 31 1 InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 YABASAWVVRQMEU-YBXTVTTCSA-N CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C NPC85346 Cycloartenol CHEMBL225815 92110 ZINC000004654608 NPC85346 C30H50O 426.39 3.2976 4.65 11.921 1 1 20.23 12 5 31 1 InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 ONQRKEUAIJMULO-YBXTVTTCSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C NPC139206 Cycloartenol Acetate CHEMBL226035 13023741 UNPD118567 NPC139206 C32H52O2 468.4 3.6767 4.76 12.661 2 0 26.3 14 5 34 1 InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3/t22-,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1 PQNTWKDHNSWVPU-OSWLCJEWSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)C)C)C)C NPC214770 Cycloartenone CHEMBL226084 12305360 UNPD21451 4473 NPC214770 C30H48O 424.37 3.8673 4.65 11.314 1 0 17.07 11 5 31 1 InChI=1S/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-24H,8,10-19H2,1-7H3/t21-,22-,23+,24+,27-,28+,29-,30+/m1/s1 NAJCQAAOHKVCES-ZZOQNIIDSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)C NPC474161 Cycloartocarpin A 8,10-dihydroxy-3-methoxy-9-[(E)-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one CHEMBL463093 44258302 NPC474161 C26H26O6 434.17 0.8275 3.66 4.524 1 2 85.22 11 4 32 0 InChI=1S/C26H26O6/c1-13(2)6-8-16-18(27)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(30-5)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+ FUOITKFXHPXSCA-SOFGYWHQSA-N COc1ccc2c(c1)OC(c1c2oc2cc(O)c(c(c2c1=O)O)/C=C/C(C)C)C=C(C)C NPC49168 Cycloeucalenol CHEMBL225634 101690 ZINC000004095803 NPC49168 C30H50O 426.39 1.9488 4.65 11.97 1 1 20.23 12 5 31 1 InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1 HUNLTIZKNQDZEI-PGFZVWMDSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C NPC189917 Cycloeucalenone CHEMBL225754 21594790 UNPD67152 NPC189917 C30H48O 424.37 2.6799 4.65 11.557 1 0 17.07 11 5 31 1 InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 NFRXSIOHGADFRG-MEMZBLDGSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)[C@H]2C)C)C NPC194427 Cycloheterphyllin CHEMBL461820 5316250 4494 NPC194427 C30H30O7 502.2 2.1635 3.99 4.168 1 3 105.45 12 5 37 0 InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3 ZZPIXEJZTXAVCX-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c3cc(O)c(cc3OC(c1c2=O)C=C(C)C)O)O)C NPC113082 Cyclohex-2-En-1-One cyclohex-2-en-1-one CHEMBL1439332 13594 UNPD110096 NPC113082 C6H8O 96.06 0.0997 2.01 0.806 1 0 17.07 0 1 7 0 InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 FWFSEYBSWVRWGL-UHFFFAOYSA-N O=C1CCCC=C1 NPC129976 Cyclohexanone cyclohexanone CHEMBL18850 7967 UNPD143949 33630 NPC129976 C6H10O 98.07 -1.0582 2.01 0.92 1 0 17.07 0 1 7 0 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 JHIVVAPYMSGYDF-UHFFFAOYSA-N O=C1CCCCC1 NPC253703 Cycloheximide 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione CHEMBL123292 6197 ZINC000003872170 NPC253703 C15H23NO4 281.16 -1.1984 2.56 1.416 5 2 86.96 7 2 20 0 InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 YPHMISFOHDHNIV-FSZOTQKASA-N C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O NPC196358 Cyclolaudenol (24S) CHEMBL376381 101729 UNPD448 NPC196358 C31H52O 440.4 3.0287 4.76 12.47 1 1 20.23 13 5 32 1 InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 IXHACUTUTOCSJE-HWTFXIFRSA-N CC(=C)[C@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C NPC31385 Cyclolinopeptide F (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone CHEMBL3787695 6398538 26066 NPC31385 C55H73N9O10S2 1083.49 -3.2496 5.2 7.437 19 8 336.79 28 6 76 4 InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)23-26-75(5)73/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?,76?/m0/s1 OPPHXUQOVAMNAS-AEEQZTKLSA-N CS(=O)CC[C@@H]1N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@@H](N=C([C@H]2N(C(=O)[C@@H](N=C([C@@H](N=C1O)CC(C)C)O)CCS(=O)C)CCC2)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2)C(C)C NPC110602 Cyclolinopeptide G (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone CHEMBL3787164 10724885 4511 NPC110602 C56H75N9O10S2 1097.51 -3.9258 5.31 8.006 19 8 336.79 29 6 77 4 InChI=1S/C56H75N9O10S2/c1-7-35(4)48-55(72)58-41(24-27-76(5)74)49(66)60-43(29-34(2)3)50(67)59-42(25-28-77(6)75)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,76?,77?/m0/s1 MGTCVHJATWUGDT-JVXUKOSASA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H]2N(C(=O)[C@@H](N=C([C@@H](N=C([C@@H](N=C1O)CCS(=O)C)O)CC(C)C)O)CCS(=O)C)CCC2)Cc1c[nH]c2c1cccc2)C NPC75726 Cyclolinopeptide H (3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone CHEMBL3785507 10558089 4512 NPC75726 C56H75N9O9S2 1081.51 -2.814 5.42 10.035 18 8 325.81 29 6 76 4 InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,76?/m0/s1 RGLVOQUKDGQVGR-MYFHKKGJSA-N CSCC[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCS(=O)C)N=C(O)[C@@H](N=C(O)[C@@H](N=C([C@@H](N=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)Cc1ccccc1)O)Cc1ccccc1)O)Cc1c[nH]c2c1cccc2)[C@H](CC)C NPC242159 Cyclo-L-Pro-L-Tyr (3S,8aS)-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione CHEMBL359788 119404 ZINC000001629943 NPC242159 C14H16N2O3 260.12 -1.9929 2.45 1.048 4 2 73.13 4 3 19 0 InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1 LSGOTAXPWMCUCK-RYUDHWBXSA-N Oc1ccc(cc1)C[C@@H]1N=C(O)[C@H]2N(C1=O)CCC2 NPC217372 Cyclomethyltryptophan (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid CHEMBL155546 449440;6920044 ZINC000000037835 NPC217372 C12H12N2O2 216.09 -1.1637 2.34 1.46 4 3 65.12 2 3 16 0 InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1 FSNCEEGOMTYXKY-JTQLQIEISA-N OC(=O)[C@H]1NCc2c(C1)c1ccccc1[nH]2 NPC189087 Cyclomorusin CHEMBL1770313 5481969 26062 NPC189087 C25H22O6 418.14 0.7464 3.55 3.232 1 2 85.22 7 5 31 0 InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3 GDQXJMLXEYSICD-UHFFFAOYSA-N CC(=CC1Oc2cc(O)ccc2c2c1c(=O)c1c(o2)c2C=CC(Oc2cc1O)(C)C)C NPC241879 Cyclonataminol CHEMBL1651044 53316925 UNPD102396 NPC241879 C28H48N2O2 444.37 0.9482 4.1 5.308 4 2 46.94 14 5 32 1 InChI=1S/C28H48N2O2/c1-17(29(6)7)22-18(31)14-26(5)21-11-10-20-24(2,3)23(30(8)9)19(32)15-28(20)16-27(21,28)13-12-25(22,26)4/h10-11,17-23,31-32H,12-16H2,1-9H3/t17-,18+,19+,20-,21-,22-,23-,25+,26-,27-,28+/m0/s1 KQPMIGNYSJUHRD-VQKBPVDWSA-N CN([C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2C=C[C@@H]2[C@]3(C1)C[C@@H](O)[C@@H](C2(C)C)N(C)C)C)C)C NPC28280 Cyclopamine (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol CHEMBL254129 442972 ZINC000004098868 NPC28280 C27H41NO2 411.31 0.683 4.1 3.646 3 2 41.49 5 6 30 0 InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 QASFUMOKHFSJGL-LAFRSMQTSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)NC[C@H](C2)C)C1)C NPC142492 Cyclopentane cyclopentane CHEMBL1370850 9253 UNPD98244 NPC142492 C5H10 70.08 -1.44 2.01 2.845 0 0 0 0 1 5 0 InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2 RGSFGYAAUTVSQA-UHFFFAOYSA-N C1CCCC1 NPC252154 Cyclopentanol cyclopentanol CHEMBL288998 7298 33570 NPC252154 C5H10O 86.07 -1.6627 1.9 0.76 1 1 20.23 1 1 6 0 InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 XCIXKGXIYUWCLL-UHFFFAOYSA-N OC1CCCC1 NPC276014 Cyclovalone (2E,6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one CHEMBL17205 1550234 NPC276014 C22H22O5 366.15 -0.9068 3.33 3.145 1 2 75.99 8 3 27 0 InChI=1S/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3/b16-10+,17-11+ DHKKONBXGAAFTB-OTYYAQKOSA-N COc1cc(ccc1O)/C=C/1\CCC/C(=C\c2ccc(c(c2)OC)O)/C1=O NPC25513 Cyfusine 1,2,3,3a,4,9b-hexahydropyrrolo[3,4-a]indolizin-6-one CHEMBL404660 11708150 38744 NPC25513 C10H12N2O 176.09 -1.2505 2.23 -0.609 3 1 32.34 0 3 13 0 InChI=1S/C10H12N2O/c13-10-3-1-2-9-8-5-11-4-7(8)6-12(9)10/h1-3,7-8,11H,4-6H2 CXOGMMQKRNROKJ-UHFFFAOYSA-N O=c1cccc2n1CC1C2CNC1 NPC9592 Cylindrocyclophane A CHEMBL1224866 10348304 UNPD115300 NPC9592 C36H56O6 584.41 -3.8758 4.76 9.318 2 6 121.38 16 2 42 2 InChI=1S/C36H56O6/c1-5-7-15-25-17-11-9-13-23(3)36(42)28-21-31(39)34(32(40)22-28)26(16-8-6-2)18-12-10-14-24(4)35(41)27-19-29(37)33(25)30(38)20-27/h19-26,35-42H,5-18H2,1-4H3/t23-,24-,25-,26-,35+,36+/m0/s1 JCKOOZUMKBNWSJ-WDCWCBICSA-N CCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC NPC174729 Cylindrocyclophane A1 CHEMBL1224861 46939423 UNPD188644 NPC174729 C36H55ClO6 618.37 -3.1712 4.65 9.027 2 6 121.38 17 2 43 2 InChI=1S/C36H55ClO6/c1-4-5-14-25-15-8-6-12-23(2)36(43)28-21-31(40)34(32(41)22-28)26(17-10-11-18-37)16-9-7-13-24(3)35(42)27-19-29(38)33(25)30(39)20-27/h19-26,35-36,38-43H,4-18H2,1-3H3/t23-,24-,25-,26+,35+,36+/m0/s1 XZVMPRPAUUDNLD-YXTQZPCGSA-N CCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCCCl NPC237517 Cylindrocyclophane A2 CHEMBL1224860 46939339 UNPD59428 NPC237517 C36H54Cl2O6 652.33 -2.7275 4.54 9.445 2 6 121.38 18 2 44 2 InChI=1S/C36H54Cl2O6/c1-4-5-13-24-14-8-6-11-22(2)36(44)27-20-30(41)34(31(42)21-27)25(16-10-17-32(37)38)15-9-7-12-23(3)35(43)26-18-28(39)33(24)29(40)19-26/h18-25,32,35-36,39-44H,4-17H2,1-3H3/t22-,23-,24-,25+,35+,36+/m0/s1 LERNCFONJSWYRR-CCNIBDGSSA-N CCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC(Cl)Cl NPC111723 Cylindrocyclophane A3 CHEMBL1224859 46939338 UNPD100237 NPC111723 C36H53Cl3O6 686.29 -2.0229 4.43 9.154 2 6 121.38 19 2 45 2 InChI=1S/C36H53Cl3O6/c1-22-10-3-5-12-24(14-7-8-17-37)33-28(40)18-26(19-29(33)41)35(44)23(2)11-4-6-13-25(15-9-16-32(38)39)34-30(42)20-27(36(22)45)21-31(34)43/h18-25,32,35-36,40-45H,3-17H2,1-2H3/t22-,23-,24+,25+,35+,36+/m0/s1 LHICTIBASFRESH-IULTZZOBSA-N ClCCCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC(Cl)Cl NPC32715 Cylindrocyclophane A4 CHEMBL1224858 46939337 UNPD61723 NPC32715 C36H52Cl4O6 720.25 -1.5792 4.32 9.572 2 6 121.38 20 2 46 2 InChI=1S/C36H52Cl4O6/c1-21-9-3-5-11-23(13-7-15-31(37)38)34-29(43)19-26(20-30(34)44)36(46)22(2)10-4-6-12-24(14-8-16-32(39)40)33-27(41)17-25(35(21)45)18-28(33)42/h17-24,31-32,35-36,41-46H,3-16H2,1-2H3/t21-,22-,23+,24+,35+,36+/m0/s1 NCSNQRGCQJNJTK-PLKRWIMUSA-N ClC(CCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC(Cl)Cl)Cl NPC139774 Cylindrocyclophane Ab4 CHEMBL1224865 46939504 UNPD112795 NPC139774 C36H52Br4O6 896.05 -0.7332 4.32 10.924 2 6 121.38 20 2 46 2 InChI=1S/C36H52Br4O6/c1-21-9-3-5-11-23(13-7-15-31(37)38)34-29(43)19-26(20-30(34)44)36(46)22(2)10-4-6-12-24(14-8-16-32(39)40)33-27(41)17-25(35(21)45)18-28(33)42/h17-24,31-32,35-36,41-46H,3-16H2,1-2H3/t21-,22-,23+,24+,35+,36+/m0/s1 OAOGUBBGJGDGQT-PLKRWIMUSA-N BrC(CCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC(Br)Br)Br NPC91204 Cylindrocyclophane C2 CHEMBL1224863 46939426 UNPD21765 NPC91204 C36H54Cl2O5 636.33 -1.8956 4.65 11.319 1 5 101.15 17 2 43 1 InChI=1S/C36H54Cl2O5/c1-4-5-13-26-14-8-6-11-23(2)18-25-19-29(39)34(30(40)20-25)27(16-10-17-33(37)38)15-9-7-12-24(3)36(43)28-21-31(41)35(26)32(42)22-28/h19-24,26-27,33,36,39-43H,4-18H2,1-3H3/t23-,24-,26-,27+,36+/m0/s1 NEHSJAVXGQMVJK-JSTSWHIPSA-N CCCC[C@H]1CCCC[C@H](C)Cc2cc(O)c(c(c2)O)[C@H](CCCC[C@@H]([C@H](c2cc(c1c(O)c2)O)O)C)CCCC(Cl)Cl NPC98200 Cylindrocyclophane C4 CHEMBL1224862 46939424 UNPD7455 NPC98200 C36H52Cl4O5 704.26 -0.7473 4.43 11.446 1 5 101.15 19 2 45 1 InChI=1S/C36H52Cl4O5/c1-22-9-3-5-11-26(14-8-16-33(39)40)35-30(43)20-27(21-31(35)44)36(45)23(2)10-4-6-12-25(13-7-15-32(37)38)34-28(41)18-24(17-22)19-29(34)42/h18-23,25-26,32-33,36,41-45H,3-17H2,1-2H3/t22-,23-,25+,26+,36+/m0/s1 WKPXZZKUCLAECJ-KFCUGCEISA-N ClC(CCC[C@H]1CCCC[C@H](C)[C@@H](O)c2cc(O)c(c(c2)O)[C@H](CCCC[C@@H](Cc2cc(c1c(O)c2)O)C)CCCC(Cl)Cl)Cl NPC122175 Cylindrocyclophane F4 CHEMBL1224864 46939503 UNPD69413 NPC122175 C36H52Cl4O4 688.26 0.0846 4.54 13.32 0 4 80.92 18 2 44 1 InChI=1S/C36H52Cl4O4/c1-23-9-3-5-11-27(13-7-15-33(37)38)36-31(43)21-26(22-32(36)44)18-24(2)10-4-6-12-28(14-8-16-34(39)40)35-29(41)19-25(17-23)20-30(35)42/h19-24,27-28,33-34,41-44H,3-18H2,1-2H3/t23-,24-,27+,28+/m0/s1 QZEVGBIFKZJWPF-KBJUPQRZSA-N ClC(CCC[C@H]1CCCC[C@H](C)Cc2cc(O)c(c(c2)O)[C@H](CCCC[C@@H](Cc2cc(c1c(O)c2)O)C)CCCC(Cl)Cl)Cl NPC284948 Cynarin (1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid CHEMBL487258 5281769 UNPD118290 42875 NPC284948 C25H24O12 516.13 -2.3865 2.89 1.514 8 7 211.28 16 3 37 1 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 YDDUMTOHNYZQPO-RVXRWRFUSA-N O=C(O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC38392 Cynaropicrin [(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate CHEMBL374146 119093 ZINC000004098049 NPC38392 C19H22O6 346.14 0.7485 2.89 -0.222 6 2 93.06 6 3 25 0 InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1 KHSCYOFDKADJDJ-NQLMQOPMSA-N OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)[C@H](C2)O NPC326808 Cysteine 2-azaniumyl-3-sulfanylpropanoate CHEMBL54943 5260155;594 NPC326808 C3H7NO2S 121.02 -0.6242 1.35 -2.575 3 2 102.12 5 0 7 0 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) XUJNEKJLAYXESH-UHFFFAOYSA-N NC(C(=O)O)CS NPC185755 Cystine (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid CHEMBL590540 67678;6992103 UNPD85226 NPC185755 C6H12N2O4S2 240.02 -1.0892 1.24 -3.312 6 4 177.24 11 0 14 0 InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 LEVWYRKDKASIDU-IMJSIDKUSA-N N[C@H](C(=O)O)CSSC[C@@H](C(=O)O)N NPC62927 Cytidine 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one CHEMBL95606 6175 UNPD35065 NPC62927 C9H13N3O5 243.09 -2.3883 1.57 -0.606 8 5 129.6 6 2 17 0 InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 UHDGCWIWMRVCDJ-XVFCMESISA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)nc1O NPC77890 Cytisine CHEMBL497939 10235 ZINC000001599730 NPC77890 C11H14N2O 190.11 -1.1881 2.34 -0.251 3 1 32.34 0 3 14 0 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 ANJTVLIZGCUXLD-DTWKUNHWSA-N O=c1cccc2n1C[C@@H]1CNC[C@H]2C1 NPC31171 Cytochalasin B CHEMBL411729 5311281 ZINC000003932776 33237 NPC31171 C29H37NO5 479.27 -0.8417 3.99 6.449 6 3 99.35 7 4 35 1 InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 GBOGMAARMMDZGR-TYHYBEHESA-N C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccccc1)C NPC151976 Cytoglobosin C CHEMBL1097579 44610809 UNPD103133 NPC151976 C32H38N2O5 530.28 0.3665 4.21 3.39 7 5 126.14 10 5 39 0 InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,23,25-26,28-30,33,35,37-38H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,23-,25-,26-,28-,29+,30+,32+/m0/s1 VWKVHGIGUCPWKR-HDCYGHGWSA-N C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C([C@@H]3[C@@]2(C(=O)/C=C/[C@@H]([C@@H](/C(=C/1)/C)O)O)C(=N[C@H]3Cc1c[nH]c2c1cccc2)O)C)C NPC46225 Cytoglobosin D CHEMBL1098275 46209919 UNPD493 NPC46225 C32H38N2O4 514.28 0.5642 4.32 5.554 6 4 105.91 9 5 38 1 InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26-27,29-30,33,35,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,27-,29-,30+,32+/m0/s1 PSEVHIVYAHBJDR-HMIIDTQCSA-N C[C@H]1C/C=C/[C@H]2C=C(C)[C@H]([C@@H]3[C@]2(C(=N[C@H]3Cc2c[nH]c3c2cccc3)O)C(=O)/C=C/[C@@H]([C@@H](/C(=C/1)/C)O)O)C NPC223427 Daibucarboline A 1-[(4-hydroxyphenyl)methyl]-3-methoxy-9H-pyrido[3,4-b]indol-6-ol CHEMBL1927942 56649389 UNPD205635 NPC223427 C19H16N2O3 320.12 -1.0716 3 3.097 2 3 78.37 6 4 24 0 InChI=1S/C19H16N2O3/c1-24-18-10-15-14-9-13(23)6-7-16(14)21-19(15)17(20-18)8-11-2-4-12(22)5-3-11/h2-7,9-10,21-23H,8H2,1H3 JKRLKWREOILLPH-UHFFFAOYSA-N COc1nc(Cc2ccc(cc2)O)c2c(c1)c1cc(O)ccc1[nH]2 NPC234560 Daidzein 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one CHEMBL8145 5281708 UNPD117319 33206 NPC234560 C15H10O4 254.06 -1.5873 2.67 2.475 1 2 66.76 3 3 19 0 InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H ZQSIJRDFPHDXIC-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O NPC161749 Daidzin 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL486422 107971 ZINC000004098610 NPC161749 C21H20O9 416.11 -3.3342 2.78 1.367 6 5 145.91 9 4 30 0 InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 KYQZWONCHDNPDP-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC116709 D-Alanine (2R)-2-azaniumylpropanoate CHEMBL66693 7311725;71080 UNPD179230 NPC116709 C3H7NO2 89.05 -1.0955 1.46 -2.824 3 2 63.32 4 0 6 0 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 QNAYBMKLOCPYGJ-UWTATZPHSA-N C[C@H](C(=O)O)N NPC106215 Dalbergichromene 7-methoxy-4-phenyl-2H-chromen-6-ol CHEMBL3289674 5316291 ZINC000014589732 4607 NPC106215 C16H14O3 254.09 -0.3824 2.89 4.42 0 1 38.69 4 3 19 0 InChI=1S/C16H14O3/c1-18-16-10-15-13(9-14(16)17)12(7-8-19-15)11-5-3-2-4-6-11/h2-7,9-10,17H,8H2,1H3 WZIKSEWGSSYQHA-UHFFFAOYSA-N COc1cc2OCC=C(c2cc1O)c1ccccc1 NPC91492 Dalbergin 6-hydroxy-7-methoxy-4-phenylchromen-2-one CHEMBL1829658 442768 ZINC000000899783 4608 NPC91492 C16H12O4 268.07 -0.4377 2.78 4.318 1 1 55.76 4 3 20 0 InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3 AZELSOYQOIUPBZ-UHFFFAOYSA-N COc1cc2oc(=O)cc(c2cc1O)c1ccccc1 NPC325646 Dalbergione, 4-Methoxy-4'-Hydroxy- 2-[1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione CHEMBL1374504 3950721 NPC325646 C16H14O4 270.09 -0.2539 2.78 2.363 3 1 63.6 6 2 20 0 InChI=1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3 DLCVFIMWFKVRTM-UHFFFAOYSA-N COC1=CC(=O)C(=CC1=O)C(c1ccc(cc1)O)C=C NPC470647 Dalenin 8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one CHEMBL2147165 53249095 NPC470647 C20H18O6 354.11 -0.9066 3 1.334 1 3 96.22 6 4 26 0 InChI=1S/C20H18O6/c1-20(2)6-5-12-16(26-20)9-17-18(19(12)24)14(23)8-15(25-17)11-4-3-10(21)7-13(11)22/h3-7,9,15,21-22,24H,8H2,1-2H3 OBECBPJJXYKUJE-UHFFFAOYSA-N Oc1ccc(c(c1)O)C1CC(=O)c2c(O1)cc1c(c2O)C=CC(O1)(C)C NPC57565 Dalfampridine pyridin-4-amine CHEMBL284348 1727 ZINC000000599985 27780 NPC57565 C5H6N2 94.05 -0.8458 1.79 0.839 2 2 35.88 0 1 7 0 InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7) NUKYPUAOHBNCPY-UHFFFAOYSA-N N=c1cc[nH]cc1 NPC43264 Daminozide 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CHEMBL2164243 15331;72200802 ZINC000001532111 NPC43264 C6H12N2O3 160.08 -0.034 1.57 -0.248 5 2 73.13 8 0 11 0 InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) NOQGZXFMHARMLW-UHFFFAOYSA-N CN(N=C(CCC(=O)O)O)C NPC6978 Dammar-20(22),24-Diene-3Beta,6Alpha,12Beta-Triol (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol CHEMBL1939360 57391948 UNPD197693 NPC6978 C30H50O3 458.38 2.8115 4.43 7.277 3 3 60.69 14 4 33 1 InChI=1S/C30H50O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10-11,20-26,31-33H,9,12-17H2,1-8H3/b19-11+/t20-,21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1 JKPOYAJYRYOGBN-DUVBXBALSA-N CC(=CC/C=C(/[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)\C)C NPC138621 Dammara-20(21),24-Diene-3Beta,6Alpha,12Beta-Triol (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol CHEMBL1939358 57393678 UNPD40865 NPC138621 C30H50O3 458.38 2.6648 4.43 7.133 3 3 60.69 14 4 33 1 InChI=1S/C30H50O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10,20-26,31-33H,3,9,11-17H2,1-2,4-8H3/t20-,21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1 PVFYPUURNFDINN-ACLGHVBBSA-N CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)C NPC185536 Dammara-20,25-Dien-3Beta,24-Diol (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(5S)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL491343 14524502 UNPD72285 NPC185536 C30H50O2 442.38 2.7408 4.54 9.318 2 2 40.46 13 4 32 1 InChI=1S/C30H50O2/c1-19(2)23(31)11-9-20(3)21-13-17-29(7)22(21)10-12-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h21-26,31-32H,1,3,9-18H2,2,4-8H3/t21-,22-,23+,24+,25-,26+,28+,29-,30-/m1/s1 WXSZYFSBLQQISH-CZSACIGHSA-N CC(=C)[C@H](CCC(=C)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O NPC208806 Damnacanthal 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde CHEMBL212948 2948 ZINC000003872206 4621 NPC208806 C16H10O5 282.05 -1.2321 2.67 2.325 3 1 80.67 4 3 21 0 InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3 IPDMWUNUULAXLU-UHFFFAOYSA-N COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O NPC318173 Danshenxinkun A CHEMBL390741 NA NPC318173 C18H16O4 296.1 -0.4918 3 4.102 4 2 74.6 6 3 22 0 InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19,21H,8H2,1-2H3 MHCXKYJBQMJPRJ-UHFFFAOYSA-N OCC(C1=C(O)C(=O)c2c(C1=O)ccc1c2cccc1C)C NPC103540 Danthron 1,8-dihydroxyanthracene-9,10-dione CHEMBL53418 2950 ZINC000003860369 3599 NPC103540 C14H8O4 240.04 -1.4482 2.56 1.304 2 2 74.6 2 3 18 0 InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H QBPFLULOKWLNNW-UHFFFAOYSA-N Oc1cccc2c1C(=O)c1c(C2=O)cccc1O NPC249435 Daphneolon 3-hydroxy-1-(4-hydroxyphenyl)-5-phenylpentan-1-one CHEMBL1724888 5316300 4641 NPC249435 C17H18O3 270.13 -1.4256 3 4.75 2 2 57.53 8 2 20 0 InChI=1S/C17H18O3/c18-15-10-7-14(8-11-15)17(20)12-16(19)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-11,16,18-19H,6,9,12H2 NNPDNNXUSPXBRO-UHFFFAOYSA-N OC(CC(=O)c1ccc(cc1)O)CCc1ccccc1 NPC73738 Daphnetin 7,8-dihydroxychromen-2-one CHEMBL244948 5280569 ZINC000000057753 NPC73738 C9H6O4 178.03 -0.6506 2.01 0.998 1 2 66.76 2 2 13 0 InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H ATEFPOUAMCWAQS-UHFFFAOYSA-N O=c1ccc2c(o1)c(O)c(cc2)O NPC146310 Daphnetoxin CHEMBL2023369 119454 ZINC000008234244 NPC146310 C27H30O8 482.19 -0.8274 3.55 2.157 8 3 117.98 9 7 35 0 InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27-/m1/s1 LGEROVMQYFTBDI-FFIGBMOQSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 NPC8704 Daphnodorin F CHEMBL2048507 70688394 UNPD109991 NPC8704 C30H22O10 542.12 -4.0288 3.66 2.138 2 6 166.14 8 7 40 1 InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)38-22)29(37)28(36)25-21(35)11-18(33)12-23(25)39-30(29,40-24)15-3-7-17(32)8-4-15/h1-8,11-13,22,31-35,37H,9-10H2/t22-,29+,30+/m0/s1 KVPJDVHJFGPPAB-XOHQIPOJSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c1c(cc2O)O[C@@]2([C@]1(O)C(=O)c1c(O)cc(cc1O2)O)c1ccc(cc1)O NPC231149 Daphnoretin 7-hydroxy-6-methoxy-3-(2-oxochromen-7-yl)oxychromen-2-one CHEMBL508494 5281406 ZINC000000689683 4656 NPC231149 C19H12O7 352.06 -0.4663 2.78 3.359 2 1 91.29 5 4 26 0 InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 JRHMMVBOTXEHGJ-UHFFFAOYSA-N COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1O NPC284810 Daphnorin 6-methoxy-3-(2-oxochromen-7-yl)oxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one CHEMBL1209491 185819 UNPD130274 NPC284810 C25H22O12 514.11 -2.2132 2.89 2.251 7 4 170.44 11 5 37 0 InChI=1S/C25H22O12/c1-32-16-6-12-7-18(33-13-4-2-11-3-5-20(27)34-14(11)8-13)24(31)35-15(12)9-17(16)36-25-23(30)22(29)21(28)19(10-26)37-25/h2-9,19,21-23,25-26,28-30H,10H2,1H3/t19-,21-,22+,23-,25-/m1/s1 WYIIRKFHBPIFQZ-FGBFUVBKSA-N OC[C@H]1O[C@@H](Oc2cc3oc(=O)c(cc3cc2OC)Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O NPC285322 D-Aspartate (2R)-2-aminobutanedioic acid CHEMBL29757 83887 UNPD100871 NPC285322 C4H7NO4 133.04 -1.3518 1.35 -3.707 5 3 100.62 6 0 9 0 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 CKLJMWTZIZZHCS-UWTATZPHSA-N OC(=O)C[C@H](C(=O)O)N NPC243728 Daucosterol (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL506678 5742590 ZINC000049888788 39817 NPC243728 C35H60O6 576.44 -0.4469 4.65 10.487 6 4 99.38 19 5 41 1 InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 NPJICTMALKLTFW-OFUAXYCQSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC37139 Daurichromenic Acid (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid CHEMBL1171643 6475854 ZINC000003933037 NPC37139 C23H30O4 370.21 3.7098 3.55 6.351 2 2 66.76 14 2 27 1 InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10+/t23-/m0/s1 UYLFTJMQPWWDCW-MVLVPLOLSA-N C/C(=C\CC[C@@]1(C)C=Cc2c(O1)cc(c(c2O)C(=O)O)C)/CCC=C(C)C NPC268503 Dauricine 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol CHEMBL442717 73400 ZINC000004098077 NPC268503 C38H44N2O6 624.32 -0.0322 4.76 6.043 2 1 72.86 17 6 46 1 InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1 AQASRZOCERRGBL-ROJLCIKYSA-N COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC)C NPC208522 Daurioxoisoporphine A CHEMBL523250 10477546 ZINC000014824849 4688 NPC208522 C26H22N2O4 426.16 -0.9809 3.66 3.742 3 2 80.68 9 5 32 0 InChI=1S/C26H22N2O4/c1-31-18-7-8-19-20(14-18)26(30)23-22-16(10-12-27-24(19)22)13-21(32-2)25(23)28-11-9-15-3-5-17(29)6-4-15/h3-8,10,12-14,28-29H,9,11H2,1-2H3 MFZIOXKFMPCZNK-UHFFFAOYSA-N COc1cc2ccnc3c2c(c1NCCc1ccc(cc1)O)C(=O)c1c3ccc(c1)OC NPC270515 Daurioxoisoporphine B CHEMBL446816 640927 ZINC000013432679 4689 NPC270515 C19H16N2O4 336.11 -1.1691 2.89 1.238 3 1 83.67 7 4 25 0 InChI=1S/C19H16N2O4/c1-23-9-4-5-10-12(8-9)17(22)14-13-11(6-7-21-16(10)13)18(24-2)19(25-3)15(14)20/h4-8H,20H2,1-3H3 IKUGYVORDGAYDA-UHFFFAOYSA-N COc1ccc2c(c1)C(=O)c1c3c2nccc3c(c(c1N)OC)OC NPC27359 D-Carnitine (3S)-3-hydroxy-4-(trimethylazaniumyl)butanoate CHEMBL503189 2724480 NPC27359 C7H15NO3 161.11 -2.5189 1.79 -1.741 3 1 60.36 9 0 11 0 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 PHIQHXFUZVPYII-LURJTMIESA-N O[C@H](C[N+](C)(C)C)CC(=O)[O-] NPC110533 D-Cysteine (2S)-2-amino-3-sulfanylpropanoic acid CHEMBL171281 92851;6419721 NPC110533 C3H7NO2S 121.02 -0.6242 1.35 -2.575 3 2 102.12 5 0 7 0 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 XUJNEKJLAYXESH-UWTATZPHSA-N N[C@@H](C(=O)O)CS NPC24490 De-4'-Methylyangabin 4-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol CHEMBL1761716 44555396 UNPD56861 NPC24490 C23H28O8 432.18 -1.7173 3.11 1.315 2 1 84.84 13 4 31 0 InChI=1S/C23H28O8/c1-25-16-6-12(7-17(26-2)20(16)24)21-14-10-31-22(15(14)11-30-21)13-8-18(27-3)23(29-5)19(9-13)28-4/h6-9,14-15,21-22,24H,10-11H2,1-5H3/t14-,15-,21+,22+/m0/s1 AJMQKDTUOKAQNT-ZYNNUQKQSA-N COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O NPC60973 Deacetoxy-7-Oxogedunin CHEMBL452232 21594780 UNPD143552 NPC60973 C26H30O6 438.2 0.7636 3.66 2.289 5 0 86.11 6 6 32 0 InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 PMISPNORJONCHB-OASIGRBWSA-N O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)C(=O)C[C@@H]3[C@]([C@H]1CC2)(C)C=CC(=O)C3(C)C)C NPC5079 Deacetylgedunin CHEMBL465423 3034112 UNPD191153 NPC5079 C26H32O6 440.22 0.7375 3.66 2.896 5 1 89.27 7 6 32 0 InChI=1S/C26H32O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)9-7-17(22)27)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)32-20/h7-9,11,13,15-16,18-20,28H,6,10,12H2,1-5H3/t15-,16+,18-,19+,20-,23-,24+,25+,26-/m1/s1 HCEYJYMNIQHPPK-DXTZDJJUSA-N O=C1O[C@@H](c2ccoc2)[C@]2([C@]3([C@@H]1O3)[C@]1(C)[C@H](O)C[C@@H]3[C@]([C@H]1CC2)(C)C=CC(=O)C3(C)C)C NPC210424 Deacetylhectochlorin CHEMBL486608 11192900 UNPD170267 NPC210424 C25H32Cl2N2O8S2 622.1 1.5938 2.67 4.319 10 2 201.62 15 3 39 0 InChI=1S/C25H32Cl2N2O8S2/c1-12-15(8-7-9-25(6,26)27)35-21(32)13-10-38-18(28-13)16(30)24(4,5)37-22(33)14-11-39-19(29-14)17(23(2,3)34)36-20(12)31/h10-12,15-17,30,34H,7-9H2,1-6H3/t12-,15-,16+,17+/m0/s1 VZEAHVQDYHOSRG-KKBVYLPWSA-N C[C@H]1[C@H](CCCC(Cl)(Cl)C)OC(=O)c2csc(n2)[C@@H](O)C(OC(=O)c2nc([C@@H](OC1=O)C(O)(C)C)sc2)(C)C NPC285748 Deacetylmammea E/Bc Cyclo D 6-butanoyl-5-hydroxy-10-[(1S)-1-hydroxypropyl]-2,2-dimethylpyrano[2,3-f]chromen-8-one CHEMBL2064614 44546136 UNPD216564 NPC285748 C21H24O6 372.16 -0.6912 3.11 2.42 3 2 93.06 11 3 27 0 InChI=1S/C21H24O6/c1-5-7-14(23)17-18(25)11-8-9-21(3,4)27-19(11)16-12(13(22)6-2)10-15(24)26-20(16)17/h8-10,13,22,25H,5-7H2,1-4H3/t13-/m0/s1 FVVAKBFHVJJOKV-ZDUSSCGKSA-N CCCC(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2[C@H](CC)O)(C)C NPC197137 Deacetylnimbin CHEMBL1774398 10505484 ZINC000008382509 NPC197137 C28H34O8 498.23 0.6329 3.66 0.771 7 1 112.27 13 5 36 0 InChI=1S/C28H34O8/c1-14-16(15-8-10-35-13-15)11-17-21(14)28(4)18(12-20(30)33-5)27(3)19(29)7-9-26(2,25(32)34-6)23(27)22(31)24(28)36-17/h7-10,13,16-18,22-24,31H,11-12H2,1-6H3/t16-,17-,18-,22-,23+,24-,26-,27+,28-/m1/s1 CTBHKOAPXBDFPX-PQYHCQQJSA-N COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)O NPC229825 Deacetylovatifolin (3aR,4R,6Z,10E,11aR)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one CHEMBL2426504 11108215 ZINC000100070981 NPC229825 C15H20O4 264.14 0.6717 2.67 0.397 4 2 66.76 4 2 19 0 InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,12-14,16-17H,2-4,7-8H2,1H3/b9-6+,11-5-/t12-,13-,14-/m1/s1 IAYQFYAFBVYKJZ-ROFUYRKGSA-N OC/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C NPC62800 Debromoaplysiatoxin CHEMBL2148106 5352033 UNPD61031 NPC62800 C32H48O10 592.32 -0.699 3.88 4.017 9 3 140.98 17 4 42 0 InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26-,29+,31-,32-/m0/s1 REAZZDPREXHWNV-HJUJCDCNSA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@H](O)C)C NPC162268 Debromohymenialdisine (4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one CHEMBL255465 5288032 UNPD136354 NPC162268 C11H11N5O2 245.09 -1.3196 1.9 1.024 7 5 116.85 2 3 18 0 InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6- JYRJOQGKGMHTOO-VURMDHGXSA-N N=C1N=C(/C(=C/2\CCN=C(c3c2cc[nH]3)O)/N1)O NPC279026 Decanoic Acid decanoic acid CHEMBL107498 2969 UNPD103170 32947 NPC279026 C10H20O2 172.15 -2.1697 2.34 4.156 2 1 37.3 10 0 12 0 InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) GHVNFZFCNZKVNT-UHFFFAOYSA-N CCCCCCCCCC(=O)O NPC118121 Decarine 1-methoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-2-ol CHEMBL458702 179640 ZINC000005998671 40222 NPC118121 C19H13NO4 319.08 -0.8148 3 2.724 1 1 60.81 3 5 24 0 InChI=1S/C19H13NO4/c1-22-19-14-8-20-18-12(11(14)4-5-15(19)21)3-2-10-6-16-17(7-13(10)18)24-9-23-16/h2-8,21H,9H2,1H3 GJJFWGQGJJGJEO-UHFFFAOYSA-N COc1c(O)ccc2c1cnc1c2ccc2c1cc1OCOc1c2 NPC121100 Dechlorodeploicin 2,4,8-trichloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one CHEMBL1079485 46879135 UNPD185019 NPC121100 C16H11Cl3O5 387.97 2.7596 2.34 3.437 1 1 64.99 8 3 24 0 InChI=1S/C16H11Cl3O5/c1-5-9-8(4-7(20)10(5)17)23-13-6(2)11(18)14(22-3)12(19)15(13)24-16(9)21/h4,20H,1-3H3 LSRZUHYIVQJJRO-UHFFFAOYSA-N COc1c(Cl)c2OC(=O)c3c(Oc2c(c1Cl)C)cc(c(c3C)Cl)O NPC78746 Decursinol (3S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one CHEMBL481657 442127 ZINC000001026053 NPC78746 C14H14O4 246.09 0.2617 2.56 2.093 2 1 55.76 3 3 18 0 InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1 BGXFQDFSVDZUIW-LBPRGKRZSA-N O=c1ccc2c(o1)cc1c(c2)C[C@@H](C(O1)(C)C)O NPC117579 Decussatin 8-hydroxy-1,2,6-trimethoxyxanthen-9-one CHEMBL26323 5378284 ZINC000006719013 NPC117579 C16H14O6 302.08 -1.0336 2.56 1.208 1 1 74.22 7 3 22 0 InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3 VYRIGRQQKUZPEX-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)OC NPC68577 Decyl 2-Methylprop-2-Enoate decyl 2-methylprop-2-enoate CHEMBL1578928 18510 32801 NPC68577 C14H26O2 226.19 -1.1783 2.78 5.478 2 0 26.3 13 0 16 2 InChI=1S/C14H26O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h2,4-12H2,1,3H3 GTBGXKPAKVYEKJ-UHFFFAOYSA-N CCCCCCCCCCOC(=O)C(=C)C NPC30856 Degalactotigonin CHEMBL454566 162401 UNPD123264 32756 NPC30856 C50H82O22 1034.53 -6.1361 4.54 1.401 22 12 335.06 27 10 72 3 InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1 BJNQXJIQCPPOHN-NUKVSUKUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC165549 Deguelin CHEMBL393417 107935 ZINC000003978987 NPC165549 C23H22O6 394.14 0.0487 3.33 2.551 1 0 63.22 6 5 29 0 InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 ORDAZKGHSNRHTD-UXHICEINSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C NPC128248 Dehydroabietic Acid (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid CHEMBL12850 94391 ZINC000004023706 NPC128248 C20H28O2 300.21 0.9014 3.44 7.946 2 1 37.3 7 3 22 1 InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1 NFWKVWVWBFBAOV-MISYRCLQSA-N OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C NPC291799 Dehydro-Alpha-Lapachone 2,2-dimethylbenzo[g]chromene-5,10-dione CHEMBL272253 72734 ZINC000000338411 NPC291799 C15H12O3 240.08 0.2056 2.78 3.044 3 0 43.37 2 3 18 0 InChI=1S/C15H12O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-8H,1-2H3 OWFHAMHRUCUSRM-UHFFFAOYSA-N O=C1C2=C(C=CC(O2)(C)C)C(=O)c2c1cccc2 NPC470759 Dehydrobisgravillol 5-[(E)-14-(3-hydroxy-5-methoxyphenyl)tetradec-6-enyl]benzene-1,3-diol CHEMBL221394 44419734 NPC470759 C27H38O4 426.28 -2.6329 3.99 8.877 0 3 69.92 19 2 31 2 InChI=1S/C27H38O4/c1-31-27-19-23(18-26(30)21-27)15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-16-24(28)20-25(29)17-22/h2,4,16-21,28-30H,3,5-15H2,1H3/b4-2+ VYFXHPXTNRHEPV-DUXPYHPUSA-N COc1cc(CCCCCCC/C=C/CCCCCc2cc(O)cc(c2)O)cc(c1)O NPC24651 Dehydrobrusatol CHEMBL2037040 59087297 UNPD121712 NPC24651 C26H30O11 518.18 -0.2187 3.11 0.952 11 3 165.89 13 5 37 1 InChI=1S/C26H30O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,8,14,17-21,27,30-31H,7,9H2,1-5H3/t14-,17-,18-,19-,20-,21+,24+,25-,26+/m1/s1 FVPJJJBZBYEPPP-IRPUDBTHSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@H]3[C@H]([C@@H]1O)O)C)O)C NPC156502 Dehydroconiferyl Alcohol 4-[(2R,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol CHEMBL1761712 11078843 ZINC000005999135 NPC156502 C20H22O6 358.14 -1.5041 3 1.561 2 3 88.38 11 3 26 0 InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 KUSXBOZNRPQEON-GWKPYITFSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O NPC209195 Dehydrocorybulbine 2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol CHEMBL3343658 5316439 ZINC000013434286 4887 NPC209195 C21H21NO4 352.15 -1.1142 3.22 1.22 2 1 49.2 7 4 26 0 InChI=1S/C21H21NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-11H,7-8H2,1-4H3/p+1 XWCVASCMRTXXRY-UHFFFAOYSA-O COC1=CC2=c3[n+](CCC2=CC1=O)cc1c(c3C)ccc(c1OC)OC NPC143979 Dehydrocostuslactone (3aS,6aR,9aR,9bS)-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one CHEMBL88985 73174 ZINC000000898477 23319 NPC143979 C15H18O2 230.13 1.6555 2.89 2.451 2 0 26.3 0 3 17 0 InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1 NETSQGRTUNRXEO-XUXIUFHCSA-N C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1 NPC180340 Dehydrodeguelin CHEMBL465673 3083803 ZINC000013434200 4897 NPC180340 C23H20O6 392.13 0.0692 3.33 3.204 1 0 63.22 6 5 29 0 InChI=1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3 NGQVFILFHVPLFE-UHFFFAOYSA-N COc1cc2c(cc1OC)OCc1c2c(=O)c2c(o1)c1C=CC(Oc1cc2)(C)C NPC117032 Dehydroevodiamine CHEMBL81923 156372 ZINC000013434330 4911 NPC117032 C19H15N3O 302.13 -1.8296 3.11 4.157 3 1 37.52 1 5 23 0 InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3/p+1 VXHNSVKJHXSKKM-UHFFFAOYSA-O O=c1c2ccccc2n(c2=C3C(=c4c(=[NH+]3)cccc4)CCn12)C NPC470752 Dehydrogravicycle CHEMBL221122 44419730 NPC470752 C26H34O5 426.24 -3.3083 3.77 6.75 1 4 90.15 4 2 31 1 InChI=1S/C26H34O5/c27-21-14-19-12-10-8-6-4-2-1-3-5-7-9-11-13-23(28)20-16-24(29)26(25(30)17-20)31-22(15-19)18-21/h1-2,14-18,23,27-30H,3-13H2/b2-1+/t23-/m1/s1 ZJBLSUJXIHUWPD-AGXACZNRSA-N Oc1cc2CCCCC/C=C/CCCCCC[C@H](c3cc(c(Oc(c1)c2)c(O)c3)O)O NPC470760 Dehydrograviphane CHEMBL221395 44419738 NPC470760 C26H34O4 410.25 -3.0414 3.88 7.526 0 4 80.92 4 2 30 1 InChI=1S/C26H34O4/c27-21-17-20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-19-15-22(28)26(23(29)16-19)25(20)24(30)18-21/h2,4,15-18,27-30H,1,3,5-14H2/b4-2+ HOVAOLZRJGYNIZ-DUXPYHPUSA-N Oc1cc2CCCCC/C=C/CCCCCCCc3cc(c(c2c(c1)O)c(O)c3)O NPC61062 Dehydrohirsutanonol (E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one CHEMBL464274 637394 ZINC000013377934 4929 NPC61062 C19H20O5 328.13 -1.3287 3 3.141 1 4 97.99 11 2 24 0 InChI=1S/C19H20O5/c20-15(8-5-14-7-10-17(22)19(24)12-14)4-2-1-3-13-6-9-16(21)18(23)11-13/h2,4,6-7,9-12,21-24H,1,3,5,8H2/b4-2+ VWHYFMQKJYFLCC-DUXPYHPUSA-N O=C(CCc1ccc(c(c1)O)O)/C=C/CCc1ccc(c(c1)O)O NPC302426 Dehydroleucodin (3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione CHEMBL441260 73440 ZINC000005202250 NPC302426 C15H16O3 244.11 1.5137 2.78 0.949 3 0 43.37 2 3 18 0 InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3/t10-,13-,14-/m0/s1 SKNVIAFTENCNGB-BPNCWPANSA-N CC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C NPC263835 Dehydromarmeline (E)-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-phenylprop-2-enamide CHEMBL522648 44579696 UNPD42814 NPC263835 C22H25NO2 335.19 1.7362 3.55 7.502 2 1 41.82 11 2 25 1 InChI=1S/C22H25NO2/c1-18(2)15-17-25-21-11-8-20(9-12-21)14-16-23-22(24)13-10-19-6-4-3-5-7-19/h3-13,15H,14,16-17H2,1-2H3,(H,23,24)/b13-10+ GDBYZGRXGDJMHH-JLHYYAGUSA-N OC(=NCCc1ccc(cc1)OCC=C(C)C)/C=C/c1ccccc1 NPC180586 Dehydromethoxygaertneroside methyl (1S,4aS,7R,7aS)-4'-(4-hydroxy-3-methoxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate CHEMBL446254 11203960 UNPD41597 NPC180586 C27H28O14 576.15 -3.3156 2.89 -0.368 12 5 207.74 15 5 41 1 InChI=1S/C27H28O14/c1-36-16-7-11(3-4-15(16)29)19(30)13-8-27(41-24(13)35)6-5-12-14(23(34)37-2)10-38-25(18(12)27)40-26-22(33)21(32)20(31)17(9-28)39-26/h3-8,10,12,17-18,20-22,25-26,28-29,31-33H,9H2,1-2H3/t12-,17-,18-,20-,21+,22-,25+,26+,27-/m1/s1 RIDIXCFHWOHPTF-SPJPOALZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)C(=O)c2ccc(c(c2)OC)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC174734 Dehydropodophyllotoxin 5-hydroxy-9-(3,4,5-trimethoxyphenyl)-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one CHEMBL487214 5316463 ZINC000014676578 4961 NPC174734 C22H18O8 410.1 -0.9979 3 1.573 2 1 92.68 8 5 30 0 InChI=1S/C22H18O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,23H,8-9H2,1-3H3 HSSDVCMYTACNSM-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1c2C(=O)OCc2c(c2c1cc1OCOc1c2)O NPC470699 Dehydrorobustol A CHEMBL218715 44419746 NPC470699 C26H34O4 410.25 -2.7352 3.88 8.413 0 3 69.92 3 2 30 1 InChI=1S/C26H34O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-24(28)26(25(29)18-21)30-23(16-20)19-22/h1,3,15-19,27-29H,2,4-14H2/b3-1+ LWPGCSYZHNHGJW-HNQUOIGGSA-N Oc1cc2CCCCC/C=C/CCCCCCCc3cc(c(Oc(c1)c2)c(O)c3)O NPC249405 Dehydroroemerine CHEMBL1171263 161899 UNPD103464 NPC249405 C18H15NO2 277.11 0.08 3.11 4.179 1 0 21.7 1 5 21 0 InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3 YUWBTKIVDAWQHK-UHFFFAOYSA-N CN1CCc2c3c1cc1ccccc1c3c1c(c2)OCO1 NPC136473 Dehydrovomifoliol (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one CHEMBL461278 688492 UNPD147574 33520 NPC136473 C13H18O3 222.13 0.8547 2.56 0.476 3 1 54.37 7 1 16 0 InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m1/s1 JJRYPZMXNLLZFH-URWSZGRFSA-N CC(=O)/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C NPC5447 Delphinidin 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol CHEMBL276780 128853 UNPD195291 NPC5447 C15H10O7 304.06 -2.7618 2.34 0.208 1 7 121.38 7 3 22 1 InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p+1 JKHRCGUTYDNCLE-UHFFFAOYSA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)O NPC37793 Delphinidin 3-Glucoside (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL518846 443650 UNPD3256 36177 NPC37793 C21H20O12 466.11 -4.5087 2.45 -1.329 6 10 200.53 13 4 33 1 InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1 XENHPQQLDPAYIJ-PEVLUNPASA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC250432 Delphinidin Chloride 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride CHEMBL590878 68245 NPC250432 C15H10O7.ClH 303.05 -3.0956 2.34 0.208 1 6 124.21 7 3 22 1 InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H FFNDMZIBVDSQFI-UHFFFAOYSA-N Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1cc(O)c(c(c1)O)[O-].Cl NPC28198 Delta-Hederin (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL452911 441928 ZINC000008234236 31065 NPC28198 C35H56O8 604.4 -0.1971 4.43 7.055 8 5 136.68 15 6 43 1 InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35-/m0/s1 QUBNLZCADIYAFW-RITZIESXSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O NPC69539 Delta-Tocotrienol (2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol CHEMBL121305 5282350 UNPD126685 NPC69539 C27H40O2 396.3 5.032 4.21 7.933 0 1 29.46 16 2 29 1 InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1 ODADKLYLWWCHNB-LDYBVBFYSA-N C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CCC=C(C)C)\C NPC150372 Deltonin CHEMBL2207416 441884 UNPD169163 NPC150372 C45H72O17 884.48 -4.4636 4.54 2.133 17 9 255.91 22 9 62 2 InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 OLAMGHNQGZIWHZ-YIKYYZBWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC474129 Demecolcinone CHEMBL462714 44583926 NPC474129 C19H17NO5 339.11 -0.3543 2.89 1.152 6 1 75.84 6 5 25 0 InChI=1S/C19H17NO5/c1-18-7-11-10-6-12(21)14(24-2)5-4-9(10)15-17(25-3)16(23)13(22)8-19(15,18)20(11)18/h4-6,8,11,22H,7H2,1-3H3/t11-,18?,19?,20?/m1/s1 JHQXILBWKAUJFN-VGENCSJCSA-N COC1=C2c3ccc(c(=O)cc3[C@@H]3N4C2(C=C(C1=O)O)C4(C)C3)OC NPC189844 Demethoxycurcumin (1E,4Z,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one CHEMBL179512 5324476 ZINC000100191509 NPC189844 C20H18O5 338.12 -0.6093 3.11 3.61 2 3 86.99 10 2 25 0 InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13- UEPVWRDHSPMIAZ-IZTHOABVSA-N COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(cc2)O)/O)ccc1O NPC279930 Demethoxykanugin 2-(1,3-benzodioxol-5-yl)-3,7-dimethoxychromen-4-one CHEMBL2205108 10381709 ZINC000014757021 NPC279930 C18H14O6 326.08 -1.25 2.78 3.291 2 0 63.22 5 4 24 0 InChI=1S/C18H14O6/c1-20-11-4-5-12-14(8-11)24-17(18(21-2)16(12)19)10-3-6-13-15(7-10)23-9-22-13/h3-8H,9H2,1-2H3 UBKPBGYXBIXFFC-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc(c2)OC)c1ccc2c(c1)OCO2 NPC248372 Demethoxymatteucinol (2S)-5,7-dihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydrochromen-4-one CHEMBL53439 180550 UNPD106354 5047 NPC248372 C17H16O4 284.1 -0.0701 2.89 2.717 1 2 66.76 5 3 21 0 InChI=1S/C17H16O4/c1-9-15(19)10(2)17-14(16(9)20)12(18)8-13(21-17)11-6-4-3-5-7-11/h3-7,13,19-20H,8H2,1-2H3/t13-/m0/s1 HAIHGFWQOPJMPV-ZDUSSCGKSA-N Cc1c2O[C@@H](CC(=O)c2c(c(c1O)C)O)c1ccccc1 NPC61620 Demethylbellidifolin 1,3,5,8-tetrahydroxyxanthen-9-one CHEMBL184574 5281626 ZINC000006092269 NPC61620 C13H8O6 260.03 -2.2591 2.23 -0.349 1 4 107.22 4 3 19 0 InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H MPXAWSABMVLIBU-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O NPC469817 Demethylcorydalmine 2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-9,10-diol CHEMBL1209607 14138277 NPC469817 C19H21NO4 327.15 -0.7202 3 1.939 1 2 62.16 6 4 24 0 InChI=1S/C19H21NO4/c1-23-17-8-12-5-6-20-10-14-11(3-4-16(21)19(14)22)7-15(20)13(12)9-18(17)24-2/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3 SUHDGQSJNMIRRN-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN1C2Cc2ccc(c(c2C1)O)O NPC111845 Demethylcryptojaponol (4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one CHEMBL2252750 10403490 ZINC000003992526 NPC111845 C20H28O3 316.2 0.3156 3.33 5.549 1 2 57.53 8 3 23 1 InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1 GDLRDIDXYBIPFY-YWZLYKJASA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2O)O)C NPC151113 Demethylencecalin 1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone CHEMBL443462 100768 ZINC000000897926 7591 NPC151113 C13H14O3 218.09 0.1936 2.56 2.201 1 1 46.53 5 2 16 0 InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3 SVUVYHFYZBCYRF-UHFFFAOYSA-N CC(=O)c1cc2C=CC(Oc2cc1O)(C)C NPC275055 Demethyleucomin (3E)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methylidene]chromen-4-one CHEMBL1077616 15484393 ZINC000015206087 NPC275055 C16H12O5 284.07 -1.515 2.67 1.534 1 3 86.99 4 3 21 0 InChI=1S/C16H12O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-7,17-19H,8H2/b10-5+ PKCWSPYCHMNVKB-BJMVGYQFSA-N Oc1ccc(cc1)/C=C/1\COc2c(C1=O)c(O)cc(c2)O NPC262573 Demethylmedicarpin (6aR,11aR)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL1098413 162933 ZINC000000902004 NPC262573 C15H12O4 256.07 -1.5737 2.67 1.795 0 2 58.92 2 4 19 0 InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1 ODMIEGVTNZNSLD-WFASDCNBSA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O NPC23668 Demethylmoracin I 5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol CHEMBL458188 641375 ZINC000014610049 5085 NPC23668 C19H18O4 310.12 0.3424 3.11 3.365 0 3 73.83 8 3 23 0 InChI=1S/C19H18O4/c1-11(2)3-6-15-16(8-14(21)9-17(15)22)19-7-12-4-5-13(20)10-18(12)23-19/h3-5,7-10,20-22H,6H2,1-2H3 KDDIWXQFRQYXCG-UHFFFAOYSA-N CC(=CCc1c(O)cc(cc1c1oc2c(c1)ccc(c2)O)O)C NPC98254 Demethylxanthohumol (E)-3-(4-hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one CHEMBL466143 6443339 UNPD15361 NPC98254 C20H20O5 340.13 0.1335 3.11 3.7 1 4 97.99 11 2 25 0 InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+ FUSADYLVRMROPL-UXBLZVDNSA-N CC(=CCc1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)O)C NPC80370 Denbinobin 5-hydroxy-3,7-dimethoxyphenanthrene-1,4-dione CHEMBL400925 10423984 ZINC000014447744 23033 NPC80370 C16H12O5 284.07 -1.1772 2.67 1.614 3 1 72.83 5 3 21 0 InChI=1S/C16H12O5/c1-20-9-5-8-3-4-10-11(17)7-13(21-2)16(19)15(10)14(8)12(18)6-9/h3-7,18H,1-2H3 KYOONHCJRPIMJE-UHFFFAOYSA-N COc1cc(O)c2c(c1)ccc1c2C(=O)C(=CC1=O)OC NPC289316 Dentatin 5-methoxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one CHEMBL552132 342801 ZINC000001591096 31828 NPC289316 C20H22O4 326.15 2.7477 3.22 4.288 1 0 44.76 8 3 24 0 InChI=1S/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3 QBFYQVZGIDUNIY-UHFFFAOYSA-N C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc(=O)cc2)OC)(C)C NPC85276 Deoxiepinephrine 4-[2-(methylamino)ethyl]benzene-1,2-diol CHEMBL31088 4382 UNPD170400 NPC85276 C9H13NO2 167.09 -0.9715 2.12 0.96 1 3 52.49 6 1 12 0 InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3 NGKZFDYBISXGGS-UHFFFAOYSA-N CNCCc1ccc(c(c1)O)O NPC209525 Deoxyadenosine (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol CHEMBL449329 13730 UNPD148912 NPC209525 C10H13N5O3 251.1 -2.0564 1.68 -1.208 8 3 119.31 5 3 18 0 InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 OLXZPDWKRNYJJZ-RRKCRQDMSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N NPC139692 Deoxyandrographolide 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one CHEMBL415768 11624161 ZINC000016943064 NPC139692 C20H30O4 334.21 0.4382 3.22 3.877 4 2 66.76 8 3 24 0 InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1 GVRNTWSGBWPJGS-YSDSKTICSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC1=CCOC1=O)C NPC60568 Deoxyartemisinin CHEMBL331309 12814879 ZINC000022055629 NPC60568 C15H22O4 266.15 -0.1859 2.67 2.913 4 0 44.76 3 4 19 0 InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 ZQGMLVQZBIKKMP-NNWCWBAJSA-N C[C@@H]1CC[C@@H]2[C@@]34[C@H]1CC[C@@](O3)(O[C@H]4OC(=O)[C@@H]2C)C NPC32064 Deoxybouvardin CHEMBL404613 13361282 ZINC000095610651 NPC32064 C40H48N6O9 756.35 -3.11 4.21 3.469 12 4 197.39 14 4 55 1 InChI=1S/C40H48N6O9/c1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)/t22-,23+,24+,30+,31+,32+/m1/s1 VXVGFMUNENQGFW-LZQLRFBTSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)ccc3O)O NPC307401 Deoxycaesaldekarin C [(4S,4aR,6aS,7R,11aS,11bR)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl] acetate CHEMBL2381691 73354919 UNPD223422 NPC307401 C21H30O3 330.22 0.5538 3.44 5.817 2 0 39.44 6 4 24 1 InChI=1S/C21H30O3/c1-13-15-6-7-19-20(3,9-5-10-21(19,4)24-14(2)22)17(15)12-18-16(13)8-11-23-18/h8,11,13,15,17,19H,5-7,9-10,12H2,1-4H3/t13-,15+,17+,19-,20-,21+/m1/s1 YUAQBFTWNHXSHR-MEOKCCQFSA-N CC(=O)O[C@@]1(C)CCC[C@]2([C@H]1CC[C@@H]1[C@@H]2Cc2c([C@@H]1C)cco2)C NPC152233 Deoxycalyxin A (E)-1-[3-[(E,3R)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-2,4-dihydroxy-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL393708 44559997 ZINC000044086691 5155 NPC152233 C35H34O7 566.23 -2.0805 4.54 8.547 1 5 127.45 18 4 42 2 InChI=1S/C35H34O7/c1-42-32-22-31(40)33(35(41)34(32)30(39)21-13-25-11-19-29(38)20-12-25)26(14-6-24-9-17-28(37)18-10-24)5-3-2-4-23-7-15-27(36)16-8-23/h6-22,26,36-38,40-41H,2-5H2,1H3/b14-6+,21-13+/t26-/m1/s1 BCKIYNIEMIFBBI-VQIRUFDZSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)[C@@H](/C=C/c1ccc(cc1)O)CCCCc1ccc(cc1)O NPC229249 Deoxycytidine 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one CHEMBL66115 13711 UNPD18097 NPC229249 C9H13N3O4 227.09 -2.1656 1.68 -0.005 7 4 109.37 5 2 16 0 InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 CKTSBUTUHBMZGZ-SHYZEUOFSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(=N)nc1O NPC470051 Deoxyflindissone (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(3S,5R)-5-(2-methylprop-1-enyl)oxolan-3-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL1668106 53326248 NPC470051 C30H46O2 438.35 3.5515 4.54 7.993 2 0 26.3 9 5 32 1 InChI=1S/C30H46O2/c1-19(2)16-21-17-20(18-32-21)22-10-14-30(7)24-8-9-25-27(3,4)26(31)12-13-28(25,5)23(24)11-15-29(22,30)6/h8,16,20-23,25H,9-15,17-18H2,1-7H3/t20-,21+,22+,23+,25?,28-,29+,30-/m1/s1 WAGHSYJXJAHWPX-XZXIZOHXSA-N CC(=C[C@@H]1OC[C@@H](C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C NPC204709 Deoxyfuconojirimycin (2S,3R,4S,5R)-2-methylpiperidine-3,4,5-triol CHEMBL314772 122618 38445 NPC204709 C6H13NO3 147.09 -1.94 1.68 -0.226 4 4 72.72 4 1 10 0 InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/t3-,4+,5+,6-/m0/s1 VYOCYWDJTQRZLC-KCDKBNATSA-N O[C@@H]1CN[C@H]([C@H]([C@H]1O)O)C NPC262926 Deoxyguanosine 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one CHEMBL68908 187790 UNPD30242 NPC262926 C10H13N5O4 267.1 -1.9925 1.57 -1.042 9 5 135.98 5 3 19 0 InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 YKBGVTZYEHREMT-KVQBGUIXSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[nH]c(=N)nc2O NPC157778 Deoxylapachol 2-(3-methylbut-2-enyl)naphthalene-1,4-dione CHEMBL32570 97448 ZINC000004098662 5187 NPC157778 C15H14O2 226.1 1.5153 2.89 3.583 2 0 34.14 4 2 17 0 InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3 OSDFYZPKJKRCRR-UHFFFAOYSA-N CC(=CCC1=CC(=O)c2c(C1=O)cccc2)C NPC22774 Deoxymannojirimycin (2R,3R,4R,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol CHEMBL84844 72258 UNPD173821 NPC22774 C6H13NO4 163.08 -2.44 1.57 -0.929 5 5 92.95 5 1 11 0 InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 LXBIFEVIBLOUGU-KVTDHHQDSA-N OC[C@H]1NC[C@H]([C@H]([C@@H]1O)O)O NPC101755 Deoxypicropodophyllin (5R,5aS,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one CHEMBL519603 11711021 ZINC000006483691 NPC101755 C22H22O7 398.14 -0.6687 3.11 2.289 2 0 72.45 7 5 29 0 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20+/m0/s1 ZGLXUQQMLLIKAN-CJMONDIMSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 NPC136340 Deoxypseudopterolide CHEMBL518839 11631769 UNPD154757 NPC136340 C21H24O5 356.16 2.3356 3.22 3.696 4 0 65.74 7 3 26 0 InChI=1S/C21H24O5/c1-11(2)13-6-7-14-9-17(26-20(14)22)19(12(3)4)18-10-15(21(23)24-5)16(8-13)25-18/h9-10,13,17,19H,1,3,6-8H2,2,4-5H3/t13-,17-,19-/m1/s1 MLOLVPCQYYACCM-OMWUSAIZSA-N COC(=O)c1cc2oc1C[C@@H](CCC1=C[C@H]([C@H]2C(=C)C)OC1=O)C(=C)C NPC306765 Deoxyshikonin 5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione CHEMBL486627 98914 ZINC000001730009 5213 NPC306765 C16H16O4 272.1 0.5915 2.78 1.615 2 2 74.6 7 2 20 0 InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 VOMDIEGPEURZJO-UHFFFAOYSA-N CC(=CCCC1=CC(=O)c2c(C1=O)c(O)ccc2O)C NPC106780 Deoxyuridine 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione CHEMBL353955 13712 UNPD127727 32625 NPC106780 C9H12N2O5 228.07 -2.3238 1.68 -1.181 7 3 102.59 5 2 16 0 InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 MXHRCPNRJAMMIM-SHYZEUOFSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)O NPC207428 Deoxyvasicinone 2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one CHEMBL456881 68261 ZINC000000226366 5218 NPC207428 C11H10N2O 186.08 -0.8417 2.34 1.937 3 0 32.67 0 3 14 0 InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2 VARHXCYGZKSOOO-UHFFFAOYSA-N O=c1c2ccccc2nc2n1CCC2 NPC271208 D-Epigalbacin 5-[(2S,3R,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole CHEMBL2151191 12310041 UNPD165210 NPC271208 C20H20O5 340.13 -0.5935 3.11 3.822 1 0 46.15 4 5 25 0 InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12+,19-,20-/m0/s1 QFUXQRHAJWXPGP-YLYZPZNOSA-N C[C@@H]1[C@H](O[C@@H]([C@@H]1C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 NPC313449 Dequalinium 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine CHEMBL333826 2993 NPC313449 C30H38N4 456.33 -4.9156 4.32 9.164 2 2 57.66 13 4 34 2 InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2 PCSWXVJAIHCTMO-UHFFFAOYSA-P Cc1cc(=[NH2+])c2c(n1CCCCCCCCCCn1c(C)cc(=[NH2+])c3c1cccc3)cccc2 NPC24673 Derrone 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one CHEMBL393223 14704457 ZINC000013436958 5234 NPC24673 C20H16O5 336.1 -0.6795 3.11 2.912 1 2 75.99 5 4 25 0 InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H3 ZSYPWSSGRVZENH-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C NPC15975 Desacetoxymatricarin (3S,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione CHEMBL517040 167683 ZINC000005534507 5235 NPC15975 C15H18O3 246.13 1.2966 2.78 1.131 3 0 43.37 3 3 18 0 InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1 BJPSSVHNEGMBDQ-NUZBWSBOSA-N C[C@@H]1C(=O)O[C@H]2[C@H]1CCC(=C1[C@@H]2C(=CC1=O)C)C NPC275060 Desacetylbufotalin 5-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one CHEMBL463065 12358889 UNPD183530 5236 NPC275060 C24H34O5 402.24 -0.8636 3.55 3.095 5 3 86.99 6 5 29 0 InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19+,21+,22+,23-,24+/m1/s1 MWFCMSURKYLINK-QDLCSJEJSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)O)C)C NPC187661 Desacylcynaropicrin (3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one CHEMBL464877 13943205 ZINC000034194566 NPC187661 C15H18O4 262.12 0.3161 2.67 -0.398 4 2 66.76 2 3 19 0 InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2/t9-,10-,11-,12-,13+,14+/m0/s1 VPRPYNVJJXOFKZ-SNIKSBKOSA-N O[C@H]1C[C@@H]2[C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)O NPC79117 Desfuranoazadiradione [(5R,7R,8R,9R,10R,13S)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate CHEMBL1774395 52952012 UNPD15841 NPC79117 C24H32O4 384.23 1.9448 3.66 2.893 4 0 60.44 8 4 28 0 InChI=1S/C24H32O4/c1-14(25)28-20-12-17-21(2,3)19(27)8-10-23(17,5)16-7-9-22(4)13-15(26)11-18(22)24(16,20)6/h8,10-11,16-17,20H,7,9,12-13H2,1-6H3/t16-,17+,20-,22+,23-,24-/m1/s1 RACYWTTYSJTPOV-TUJRATNISA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)C[C@@]1(CC3)C)(C)C=CC(=O)C2(C)C NPC5311 Desglucouzarin 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL449767 15558779 ZINC000044350969 NPC5311 C29H44O9 536.3 -1.7794 3.66 2.577 9 5 145.91 11 6 38 0 InChI=1S/C29H44O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,16-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t16-,17-,18+,19-,20+,21+,23+,24-,25+,26+,27-,28+,29-/m0/s1 CMHWMOGWFZWDMR-UEVATAMWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC208193 Deslanoside 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL1614 28620 UNPD23008 NPC208193 C47H74O19 942.48 -5.4251 4.54 0.637 19 9 282.21 24 9 66 2 InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1 OBATZBGFDSVCJD-LALPQLPRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC99240 Desmethoxyyangonin 4-methoxy-6-[(E)-2-phenylethenyl]pyran-2-one CHEMBL254218 5273621 ZINC000000899562 4935 NPC99240 C14H12O3 228.08 0.2602 2.67 4.878 3 0 35.53 4 2 17 0 InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+ DKKJNZYHGRUXBS-BQYQJAHWSA-N COc1cc(/C=C/c2ccccc2)oc(=O)c1 NPC469844 Desmethyllimocin B [(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate CHEMBL1214755 49864004 NPC469844 C28H38O6 470.27 0.7006 3.88 2.418 6 1 89.9 10 5 34 0 InChI=1S/C28H38O6/c1-15(29)34-22-13-19-25(2,3)21(31)8-10-26(19,4)18-7-9-27(5)20(28(18,22)6)12-17(30)24(27)16-11-23(32)33-14-16/h8,10,12,16,18-19,22-24,32H,7,9,11,13-14H2,1-6H3/t16-,18+,19-,22+,23?,24+,26+,27+,28+/m0/s1 OLDRWPRIFGFBQV-JYPNLMPBSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC(=O)[C@H]([C@@]1(CC3)C)[C@@H]1COC(C1)O)(C)C=CC(=O)C2(C)C NPC23219 Desmorostratine CHEMBL456407 25147609 UNPD30537 35609 NPC23219 C20H21NO5 355.14 -0.5993 3 1.481 1 1 58.18 6 5 26 0 InChI=1S/C20H21NO5/c1-22-14-5-4-10-12(17(14)23-2)8-13-15-11(6-7-21-13)18(24-3)20-19(16(10)15)25-9-26-20/h4-5,13,21H,6-9H2,1-3H3/t13-/m1/s1 CUYKKCDYAVFQQG-CYBMUJFWSA-N COc1c(OC)ccc2c1C[C@H]1NCCc3c1c2c1OCOc1c3OC NPC288759 Des-N-Methylnoracronycine 6-hydroxy-3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one CHEMBL454569 5479541 UNPD133674 5088 NPC288759 C18H15NO3 293.11 -0.2367 3 2.992 2 2 58.56 3 4 22 0 InChI=1S/C18H15NO3/c1-18(2)8-7-11-14(22-18)9-13(20)15-16(11)19-12-6-4-3-5-10(12)17(15)21/h3-9,20H,1-2H3,(H,19,21) RPWNPBFZWFWZNJ-UHFFFAOYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c([nH]2)cccc1 NPC19900 Desoxo-Narchinol A (4R,4aS,5R)-4-hydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one CHEMBL1933703 56835056 ZINC000014512025 26562 NPC19900 C12H16O2 192.12 0.7756 2.56 1.556 2 1 37.3 3 2 14 0 InChI=1S/C12H16O2/c1-8-4-3-5-9-10(13)6-7-11(14)12(8,9)2/h5-8,11,14H,3-4H2,1-2H3/t8-,11-,12+/m1/s1 YWSIMWUTQXMOSD-FXAINCCUSA-N O=C1C=C[C@H]([C@@]2(C1=CCC[C@H]2C)C)O NPC80230 Desoxypodophyllotoxin (5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one CHEMBL63970 345501 ZINC000001575139 11225 NPC80230 C22H22O7 398.14 -0.6687 3.11 2.289 2 0 72.45 7 5 29 0 InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1 ZGLXUQQMLLIKAN-SVIJTADQSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2Cc2c1cc1OCOc1c2 NPC70940 Dexibuprofen (2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid CHEMBL175 39912 NPC70940 C13H18O2 206.13 0.9491 2.67 5.342 2 1 37.3 8 1 15 1 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1 HEFNNWSXXWATRW-JTQLQIEISA-N CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C NPC293692 D-Galactono-1,4-Lactone (3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one CHEMBL466882 97165 MOL007178 NPC293692 C6H10O6 178.05 -2.229 1.46 -1.632 6 4 107.22 6 1 12 0 InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1 SXZYCXMUPBBULW-AIHAYLRMSA-N OC[C@H]([C@@H]1OC(=O)[C@@H]([C@H]1O)O)O NPC273330 D-Glutamate (2R)-2-aminopentanedioic acid CHEMBL76232 23327 UNPD56979 NPC273330 C5H9NO4 147.05 -1.6398 1.46 -3.349 5 3 100.62 7 0 10 0 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 WHUUTDBJXJRKMK-GSVOUGTGSA-N OC(=O)CC[C@H](C(=O)O)N NPC18223 D-Histidine (2R)-2-amino-3-(1H-imidazol-5-yl)propanoic acid CHEMBL104875 71083;6971048 UNPD171151 NPC18223 C6H9N3O2 155.07 -1.3116 1.57 -3.134 5 3 92 5 1 11 0 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1 HNDVDQJCIGZPNO-RXMQYKEDSA-N N[C@@H](C(=O)O)Cc1cnc[nH]1 NPC38891 D-Hydroxyglutarate (2R)-2-hydroxypentanedioic acid CHEMBL1614745 439391 UNPD129124 NPC38891 C5H8O5 148.04 -1.3502 1.46 -1.116 5 3 94.83 7 0 10 0 InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m1/s1 HWXBTNAVRSUOJR-GSVOUGTGSA-N OC(=O)CC[C@H](C(=O)O)O NPC156018 Diallyl Sulfide 3-prop-2-enylsulfanylprop-1-ene CHEMBL170458 11617 ZINC000001531083 34677 NPC156018 C6H10S 114.05 2.0288 2.01 2.011 0 0 25.3 4 0 7 0 InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2 UBJVUCKUDDKUJF-UHFFFAOYSA-N C=CCSCC=C NPC184203 Diallyldisulfide 3-(prop-2-enyldisulfanyl)prop-1-ene CHEMBL366603 16590 ZINC000001531082 34847 NPC184203 C6H10S2 146.02 2.6194 1.9 2.266 0 0 50.6 5 0 8 0 InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 PFRGXCVKLLPLIP-UHFFFAOYSA-N C=CCSSCC=C NPC273758 Dibenzoylmethane 1,3-diphenylpropane-1,3-dione CHEMBL371523 8433 NPC273758 C15H12O2 224.08 -0.4928 2.89 5.723 2 0 34.14 4 2 17 1 InChI=1S/C15H12O2/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13/h1-10H,11H2 NZZIMKJIVMHWJC-UHFFFAOYSA-N O=C(c1ccccc1)CC(=O)c1ccccc1 NPC119914 Dibromo(Chloro)Methane dibromo(chloro)methane CHEMBL157093 31296 UNPD73977 NPC119914 CHBr2Cl 205.81 2.0248 1.24 2.75 0 0 0 3 0 4 0 InChI=1S/CHBr2Cl/c2-1(3)4/h1H GATVIKZLVQHOMN-UHFFFAOYSA-N ClC(Br)Br NPC102686 Dibromoacetic Acid 2,2-dibromoacetic acid CHEMBL449362 12433 UNPD31894 NPC102686 C2H2Br2O2 215.84 1.3882 1.24 1.247 2 1 37.3 4 0 6 0 InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6) SIEILFNCEFEENQ-UHFFFAOYSA-N BrC(C(=O)O)Br NPC10251 Dibutyl Phthalate dibutyl benzene-1,2-dicarboxylate CHEMBL272485 3026 UNPD71190 40306 NPC10251 C16H22O4 278.15 -1.2084 2.78 5.034 4 0 52.6 12 1 20 1 InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 DOIRQSBPFJWKBE-UHFFFAOYSA-N CCCCOC(=O)c1ccccc1C(=O)OCCCC NPC16805 Dicentrine CHEMBL464748 101300 ZINC000000005319 7694 NPC16805 C20H21NO4 339.15 -0.0116 3.11 2.164 1 0 40.16 5 5 25 0 InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1 YJWBWQWUHVXPNC-AWEZNQCLSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c2OCOc2cc3CCN1C NPC251144 Dicerandrol A CHEMBL460126 NA UNPD102367 NPC251144 C34H34O14 666.19 -3.677 3.66 -0.54 10 6 226.58 17 6 48 1 InChI=1S/C34H34O14/c1-13-9-19(39)25-29(43)23-21(47-33(25,11-35)31(13)45-15(3)37)7-5-17(27(23)41)18-6-8-22-24(28(18)42)30(44)26-20(40)10-14(2)32(46-16(4)38)34(26,12-36)48-22/h5-8,13-14,31-32,35-36,39-42H,9-12H2,1-4H3/t13-,14-,31-,32-,33+,34+/m1/s1 LMADRJRTQXNOEP-FNCICBJWSA-N OC[C@@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1OC(=O)C)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)CO)OC(=O)C)C NPC241387 Dicerandrol B CHEMBL498888 NA UNPD6253 NPC241387 C36H36O15 708.21 -3.2979 3.77 0.2 11 5 232.65 19 6 51 1 InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,41-44H,10-13H2,1-5H3/t14-,15-,33-,34-,35+,36+/m1/s1 WRLHYRADHSNDLJ-NKSNWBLISA-N OC[C@@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1OC(=O)C)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)COC(=O)C)OC(=O)C)C NPC297195 Dicerandrol C CHEMBL507894 NA UNPD178991 NPC297195 C38H38O16 750.22 -2.9188 3.88 0.94 12 4 238.72 21 6 54 2 InChI=1S/C38H38O16/c1-15-11-23(43)29-33(47)27-25(53-37(29,13-49-17(3)39)35(15)51-19(5)41)9-7-21(31(27)45)22-8-10-26-28(32(22)46)34(48)30-24(44)12-16(2)36(52-20(6)42)38(30,54-26)14-50-18(4)40/h7-10,15-16,35-36,43-46H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1 LYWOIRXBEDUAPM-ACMZUNAXSA-N CC(=O)OC[C@@]12Oc3ccc(c(c3C(=O)C2=C(C[C@H]([C@H]1OC(=O)C)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@H]([C@]1(O2)COC(=O)C)OC(=O)C)C NPC122894 Dichamanetin (2S)-5,7-dihydroxy-6,8-bis[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one CHEMBL1835968 181193 ZINC000013451339 NPC122894 C29H24O6 468.16 -1.3623 3.99 5.633 1 4 107.22 9 5 35 1 InChI=1S/C29H24O6/c30-22-12-6-4-10-18(22)14-20-27(33)21(15-19-11-5-7-13-23(19)31)29-26(28(20)34)24(32)16-25(35-29)17-8-2-1-3-9-17/h1-13,25,30-31,33-34H,14-16H2/t25-/m0/s1 WBZSDBHJYZORRP-VWLOTQADSA-N Oc1ccccc1Cc1c(O)c(Cc2ccccc2O)c(c2c1O[C@@H](CC2=O)c1ccccc1)O NPC278758 Dichloroacetic Acid 2,2-dichloroacetic acid CHEMBL13960 6597 UNPD18000 NPC278758 C2H2Cl2O2 127.94 0.9652 1.24 0.571 2 1 37.3 4 0 6 0 InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6) JXTHNDFMNIQAHM-UHFFFAOYSA-N ClC(C(=O)O)Cl NPC290971 Dichlorvos 2,2-dichloroethenyl dimethyl phosphate CHEMBL167911 3039 ZINC000001853865 27180 NPC290971 C4H7Cl2O4P 219.95 1.0332 1.13 1.207 4 0 54.57 8 0 11 0 InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 OEBRKCOSUFCWJD-UHFFFAOYSA-N COP(=O)(OC=C(Cl)Cl)OC NPC23808 Dichotomin CHEMBL2071190 56924627 UNPD178512 NPC23808 C57H94O26 1194.6 -7.7239 4.87 -0.124 26 15 404.98 38 10 83 3 InChI=1S/C57H94O26/c1-21(20-73-50-42(67)40(65)37(62)32(18-58)78-50)10-15-57(72)22(2)34-31(83-57)17-30-28-9-8-26-16-27(11-13-55(26,6)29(28)12-14-56(30,34)7)77-54-49(82-52-44(69)39(64)36(61)24(4)75-52)46(71)48(33(19-59)79-54)81-53-45(70)41(66)47(25(5)76-53)80-51-43(68)38(63)35(60)23(3)74-51/h8,21-25,27-54,58-72H,9-20H2,1-7H3/t21-,22+,23+,24+,25+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53+,54-,55+,56+,57-/m1/s1 YHKROSUJLZTZDS-BZISHKIGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC89508 Dichotomine C methyl 1-[(1R)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate CHEMBL458036 11254673 UNPD57674 5423 NPC89508 C15H14N2O4 286.1 -1.3686 2.45 1.539 6 3 95.44 7 3 21 0 InChI=1S/C15H14N2O4/c1-21-15(20)11-6-9-8-4-2-3-5-10(8)16-13(9)14(17-11)12(19)7-18/h2-6,12,16,18-19H,7H2,1H3/t12-/m0/s1 WKUVQUIYZHZZFT-LBPRGKRZSA-N OC[C@@H](c1nc(cc2c1[nH]c1c2cccc1)C(=O)OC)O NPC120857 Dichrostachine A (4aR,8R,8aS)-8-[[(1R,3S,4aR,5R,8aS)-3-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione CHEMBL1077840 44557088 UNPD127893 NPC120857 C36H42O9 618.28 -1.7682 4.43 3.436 6 4 150.59 13 6 45 0 InChI=1S/C36H42O9/c1-18-7-8-21-33(43)28(44-5)16-30(42)36(21,31-15-26(41)32-25(40)11-20(38)12-27(32)45-31)22(18)13-23-19(2)24(39)14-29-34(3,17-37)9-6-10-35(23,29)4/h7,11-12,15-16,21-24,29,37-40H,2,6,8-10,13-14,17H2,1,3-5H3/t21-,22+,23-,24-,29-,34-,35+,36-/m0/s1 DUHUEQDHHJOBJV-AOIUAGPTSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)CO)C)c1cc(=O)c2c(o1)cc(cc2O)O NPC85047 Dichrostachine B (4aR,8R,8aS)-8-[[(1R,3S,4aS,7S,8aS)-3,7-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione CHEMBL1077605 44557089 UNPD118629 NPC85047 C36H42O9 618.28 -0.9002 4.43 3.327 6 4 150.59 13 6 45 0 InChI=1S/C36H42O9/c1-17-7-8-21-33(43)28(44-6)14-30(42)36(21,31-13-26(41)32-25(40)9-19(37)10-27(32)45-31)22(17)11-23-18(2)24(39)12-29-34(3,4)15-20(38)16-35(23,29)5/h7,9-10,13-14,20-24,29,37-40H,2,8,11-12,15-16H2,1,3-6H3/t20-,21-,22+,23-,24-,29-,35+,36-/m0/s1 DYFMUBBDBHDXDV-QUUXZHRUSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)C[C@@H](O)CC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)O NPC17274 Dichrostachine C (4aR,8R,8aS)-8-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione CHEMBL1077606 44557090 UNPD178952 NPC17274 C36H42O8 602.29 -0.6775 4.54 5.412 5 3 130.36 12 6 44 1 InChI=1S/C36H42O8/c1-18-8-9-21-33(42)28(43-6)17-30(41)36(21,31-16-26(40)32-25(39)12-20(37)13-27(32)44-31)22(18)14-23-19(2)24(38)15-29-34(3,4)10-7-11-35(23,29)5/h8,12-13,16-17,21-24,29,37-39H,2,7,9-11,14-15H2,1,3-6H3/t21-,22+,23-,24-,29-,35+,36-/m0/s1 XRTOJGYRPZUDFW-LKXYNGSNSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCCC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)O NPC193698 Dichrostachine E (1R,4aR,5R,7S,8aR)-5-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid CHEMBL1077608 44557152 UNPD103271 NPC193698 C36H40O10 632.26 -1.5593 4.32 3.129 7 4 167.66 13 6 46 0 InChI=1S/C36H40O10/c1-17-7-8-20-32(42)27(45-5)16-29(41)36(20,30-15-25(40)31-24(39)11-19(37)12-26(31)46-30)21(17)13-22-18(2)23(38)14-28-34(22,3)9-6-10-35(28,4)33(43)44/h7,11-12,15-16,20-23,28,37-39H,2,6,8-10,13-14H2,1,3-5H3,(H,43,44)/t20-,21+,22-,23-,28+,34+,35+,36-/m0/s1 IFXOMNGVRBQEDH-SYSMSXLOSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C)c1cc(=O)c2c(o1)cc(cc2O)O NPC469393 Dichrostachine G (4aR,8R,8aS)-8-[[(1S,2R,3S,4aS,7S,8aS)-1,2,3,7-tetrahydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione CHEMBL1077622 46882801 NPC469393 C36H44O11 652.29 -2.3321 4.21 2.598 8 6 191.05 16 6 47 1 InChI=1S/C36H44O11/c1-17-7-8-20-31(43)25(46-6)12-28(42)36(20,29-11-23(40)30-22(39)9-18(37)10-24(30)47-29)21(17)16-35(45)33(4)15-19(38)14-32(2,3)26(33)13-27(41)34(35,5)44/h7,9-12,19-21,26-27,37-39,41,44-45H,8,13-16H2,1-6H3/t19-,20-,21+,26-,27-,33-,34+,35-,36-/m0/s1 CUTOXMFEWLGUMD-BJKXCROMSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@@]1(O)[C@](C)(O)[C@@H](O)C[C@@H]2[C@]1(C)C[C@@H](O)CC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)O NPC20734 Dichrostachine H (1R,4aR,5R,7S,8aR)-5-[[(1R,4aR,8aS)-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-6-methoxy-2-methyl-5,8-dioxo-4,4a-dihydro-1H-naphthalen-1-yl]methyl]-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde CHEMBL1077623 44557215 UNPD149792 NPC20734 C36H40O9 616.27 -1.5119 4.43 3.543 6 3 147.43 12 6 45 0 InChI=1S/C36H40O9/c1-18-7-8-21-33(43)28(44-5)16-30(42)36(21,31-15-26(41)32-25(40)11-20(38)12-27(32)45-31)22(18)13-23-19(2)24(39)14-29-34(3,17-37)9-6-10-35(23,29)4/h7,11-12,15-17,21-24,29,38-40H,2,6,8-10,13-14H2,1,3-5H3/t21-,22+,23-,24-,29-,34-,35+,36-/m0/s1 AXSSBKMBBDXDQZ-AOIUAGPTSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@]2(C)C=O)C)c1cc(=O)c2c(o1)cc(cc2O)O NPC61382 Dichrostachine L (4aR,8R,8aS)-8-[[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-8a-(5,7-dihydroxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione CHEMBL1077624 44557282 UNPD153387 NPC61382 C36H40O8 600.27 -0.6514 4.54 5.469 5 2 127.2 11 6 44 1 InChI=1S/C36H40O8/c1-18-8-9-21-33(42)28(43-6)17-30(41)36(21,31-16-26(40)32-25(39)12-20(37)13-27(32)44-31)22(18)14-23-19(2)24(38)15-29-34(3,4)10-7-11-35(23,29)5/h8,12-13,16-17,21-23,29,37,39H,2,7,9-11,14-15H2,1,3-6H3/t21-,22+,23-,29-,35+,36-/m0/s1 LKPWVASVMKRNQW-VUXXZOQTSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)C(=O)C[C@@H]2[C@]1(C)CCCC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)O NPC103816 Dichrostachine M (4aR,8R,8aS)-8-[[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3-oxo-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-8a-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-3-methoxy-7-methyl-5,8-dihydro-4aH-naphthalene-1,4-dione CHEMBL1077625 44557283 UNPD161684 NPC103816 C37H42O8 614.29 -0.2429 4.65 5.988 5 1 116.2 12 6 45 1 InChI=1S/C37H42O8/c1-19-9-10-22-34(42)29(44-7)18-31(41)37(22,32-17-27(40)33-26(39)13-21(43-6)14-28(33)45-32)23(19)15-24-20(2)25(38)16-30-35(3,4)11-8-12-36(24,30)5/h9,13-14,17-18,22-24,30,39H,2,8,10-12,15-16H2,1,3-7H3/t22-,23+,24-,30-,36+,37-/m0/s1 NWFRZQVUFDCHQD-CTGSLWKSSA-N COC1=CC(=O)[C@@]2([C@H](C1=O)CC=C([C@H]2C[C@H]1C(=C)C(=O)C[C@@H]2[C@]1(C)CCCC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)OC NPC469394 Dichrostachine O 2-[(4R,4aS,8aR)-4-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8-hydroxy-7-methoxy-3-methyl-5-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one CHEMBL1077627 44557417 NPC469394 C36H44O8 604.3 -1.0858 4.54 5.356 5 4 133.52 13 6 44 1 InChI=1S/C36H44O8/c1-18-8-9-21-33(42)28(43-6)17-30(41)36(21,31-16-26(40)32-25(39)12-20(37)13-27(32)44-31)22(18)14-23-19(2)24(38)15-29-34(3,4)10-7-11-35(23,29)5/h8,12-13,16-17,21-24,29,33,37-39,42H,2,7,9-11,14-15H2,1,3-6H3/t21-,22+,23-,24-,29-,33?,35+,36-/m0/s1 LVNKBVBEDBVHKZ-NINURHNOSA-N COC1=CC(=O)[C@@]2([C@H](C1O)CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCCC2(C)C)C)c1cc(=O)c2c(o1)cc(cc2O)O NPC469395 Dichrostachine P 2-[(4R,4aR,8aR)-4-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8-hydroxy-3-methyl-7-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one CHEMBL1077628 44557354 NPC469395 C35H42O7 574.29 -0.6939 4.54 5.878 4 4 124.29 11 6 42 1 InChI=1S/C35H42O7/c1-18-7-8-21-32(41)24(37)9-12-35(21,30-17-27(40)31-26(39)13-20(36)14-28(31)42-30)22(18)15-23-19(2)25(38)16-29-33(3,4)10-6-11-34(23,29)5/h7,9,12-14,17,21-23,25,29,32,36,38-39,41H,2,6,8,10-11,15-16H2,1,3-5H3/t21-,22+,23-,25-,29-,32?,34+,35-/m0/s1 NNBNXABSIDFNHX-BQAJGYTOSA-N Oc1cc(O)c2c(c1)oc(cc2=O)[C@@]12C=CC(=O)C([C@@H]1CC=C([C@H]2C[C@H]1C(=C)[C@@H](O)C[C@@H]2[C@]1(C)CCCC2(C)C)C)O NPC469507 Dichrostachine R 6-[(E)-4-[(3S,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-2-en-2-yl]-1,4-dihydroxy-5,6-dihydrobenzo[c]xanthen-7-one CHEMBL1081669 46882098 NPC469507 C35H40O5 540.29 0.672 4.76 7.991 2 3 86.99 10 6 40 1 InChI=1S/C35H40O5/c1-19(11-12-24-20(2)27(38)18-29-34(3,4)15-8-16-35(24,29)5)22-17-23-25(36)13-14-26(37)30(23)33-31(22)32(39)21-9-6-7-10-28(21)40-33/h6-7,9-11,13-14,22,24,27,29,36-38H,2,8,12,15-18H2,1,3-5H3/b19-11+/t22?,24?,27-,29?,35+/m0/s1 AHTDOSQUZMXRQZ-UWZDIDAWSA-N C/C(=C\CC1C(=C)[C@@H](O)CC2[C@]1(C)CCCC2(C)C)/C1Cc2c(O)ccc(c2c2c1c(=O)c1c(o2)cccc1)O NPC137295 Dictamdiol A (1R,4R,6S,8aR)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one CHEMBL404868 24799849 ZINC000013452216 NPC137295 C15H18O5 278.12 -0.6585 2.56 -0.075 4 2 79.9 5 3 20 0 InChI=1S/C15H18O5/c1-8-10(16)3-5-15(2)11(8)12(17)14(18)20-13(15)9-4-6-19-7-9/h4,6-7,10,12-13,16-17H,3,5H2,1-2H3/t10-,12+,13-,15+/m0/s1 XWGNIHFUPLLNBR-QMPIGLIWSA-N O=C1O[C@@H](c2cocc2)[C@]2(C(=C(C)[C@H](CC2)O)[C@H]1O)C NPC269367 Dictamnine 4-methoxyfuro[2,3-b]quinoline CHEMBL22533 68085 ZINC000000265517 35658 NPC269367 C12H9NO2 199.06 -0.2059 2.45 2.723 1 0 35.26 2 3 15 0 InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3 WIONIXOBNMDJFJ-UHFFFAOYSA-N COc1c2ccccc2nc2c1cco2 NPC147168 Dictamnusine (1R,5S,6S,8aR)-1-(furan-3-yl)-4-hydroxy-5,8a-dimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one CHEMBL402945 24799851 30506 NPC147168 C21H28O10 440.17 -2.6641 2.67 0.119 9 5 159.05 11 4 31 0 InChI=1S/C21H28O10/c1-9-11(29-20-17(26)16(25)14(23)12(7-22)30-20)3-5-21(2)13(9)15(24)19(27)31-18(21)10-4-6-28-8-10/h4,6,8-9,11-12,14,16-18,20,22-26H,3,5,7H2,1-2H3/t9-,11+,12-,14-,16+,17-,18+,20-,21-/m1/s1 XAOOOVFRRCYNSK-GHYKFGOFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C(=C(O)C(=O)O[C@H]3c3cocc3)[C@@H]2C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC229113 Dicumarol 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one CHEMBL1466 54676038 UNPD91071 5439 NPC229113 C19H12O6 336.06 -0.3078 2.89 4.227 4 2 93.06 4 4 25 0 InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 DOBMPNYZJYQDGZ-UHFFFAOYSA-N O=c1oc2ccccc2c(c1Cc1c(=O)oc2c(c1O)cccc2)O NPC51543 Didesmethylrocaglamide (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide CHEMBL583207 397614 UNPD195818 NPC51543 C27H27NO7 477.18 -2.2075 3.55 5.481 4 4 121.46 12 5 35 1 InChI=1S/C27H27NO7/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(28)30)24(29)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,29,31H,1-3H3,(H2,28,30)/t21-,22-,24-,26+,27+/m1/s1 RMNPQEWLGQURNX-PXIJUOARSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=N)O)O)c(OC)cc(c3)OC NPC66504 Didrovaltrate [(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate CHEMBL550227 65689 ZINC000004098336 33488 NPC66504 C22H32O8 424.21 0.1303 3 3.125 8 0 100.66 16 3 30 1 InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1 PHHROXLDZHUIGO-PNBTUHDLSA-N CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C NPC274588 Didrovaltrate Acetoxy Hydrin [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate CHEMBL560620 12821895 UNPD41094 NPC274588 C24H36O10 484.23 -0.2571 3 2.847 10 1 134.66 21 2 34 1 InChI=1S/C24H36O10/c1-13(2)7-20(27)30-10-17-11-31-23(34-21(28)8-14(3)4)22-18(17)9-19(33-16(6)26)24(22,29)12-32-15(5)25/h11,13-14,18-19,22-23,29H,7-10,12H2,1-6H3/t18-,19+,22-,23+,24-/m1/s1 ZQPPJHUOJWNFMW-GLUARIRHSA-N CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]2(O)COC(=O)C)OC(=O)C)OC(=O)CC(C)C)C NPC26244 Dienestrol 4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol CHEMBL1018 667476 NPC26244 C18H18O2 266.13 0.5028 3.22 6.088 0 2 40.46 7 2 20 1 InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+ NFDFQCUYFHCNBW-SCGPFSFSSA-N C/C=C(/C(=C/C)/c1ccc(cc1)O)\c1ccc(cc1)O NPC191310 Diethyl 2,6-Dimethyl-4-Phenylpyridine-3,5-Dicarboxylate diethyl 2,6-dimethyl-4-phenylpyridine-3,5-dicarboxylate CHEMBL1583690 629929 UNPD79878 NPC191310 C19H21NO4 327.15 1.4022 3 5.586 5 0 65.49 11 2 24 1 InChI=1S/C19H21NO4/c1-5-23-18(21)15-12(3)20-13(4)16(19(22)24-6-2)17(15)14-10-8-7-9-11-14/h7-11H,5-6H2,1-4H3 VQDKSJMDSZZJER-UHFFFAOYSA-N CCOC(=O)c1c(C)nc(c(c1c1ccccc1)C(=O)OCC)C NPC2419 Diethyl Carbonate diethyl carbonate CHEMBL1533495 7766 MOL005827 NPC2419 C5H10O3 118.06 1.1651 1.68 1.258 3 0 35.53 6 0 8 0 InChI=1S/C5H10O3/c1-3-7-5(6)8-4-2/h3-4H2,1-2H3 OIFBSDVPJOWBCH-UHFFFAOYSA-N CCOC(=O)OCC NPC119271 Diethyl Phthalate diethyl benzene-1,2-dicarboxylate CHEMBL388558 6781 ZINC000000001287 35291 NPC119271 C12H14O4 222.09 0.5232 2.34 3.18 4 0 52.6 8 1 16 0 InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 FLKPEMZONWLCSK-UHFFFAOYSA-N CCOC(=O)c1ccccc1C(=O)OCC NPC233267 Diffractaic Acid 4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid CHEMBL367741 94870 ZINC000001687273 38795 NPC233267 C20H22O7 374.14 1.6732 2.89 3.925 3 2 102.29 14 2 27 0 InChI=1S/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23) MIJKZXWOOXIEEU-UHFFFAOYSA-N COc1cc(C)c(c(c1C)OC)C(=O)Oc1cc(C)c(c(c1C)O)C(=O)O NPC134975 Digallic Acid 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoic acid CHEMBL366356 341 ZINC000003869510 5509 NPC134975 C14H10O9 322.03 -2.6324 2.01 0.395 3 6 164.75 10 2 23 1 InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21) COVFEVWNJUOYRL-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O NPC295110 Digitoxigenin 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL1453 4369270 ZINC000003875959 NPC295110 C23H34O4 374.25 -0.0325 3.55 3.685 4 2 66.76 5 5 27 0 InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 XZTUSOXSLKTKJQ-CESUGQOBSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C NPC474908 Digitoxigenin 3-O-[O-Beta-Glucopyranosyl-(1->6)-O-Beta-Glucopyranosyl-(1->4)-3-O-Acetyl-Beta-Digitoxopyranoside] [(2R,3R,4R,6R)-6-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-4-yl] acetate CHEMBL487262 44566914 NPC474908 C43H66O18 870.42 -4.1714 4.21 1.547 18 8 269.82 23 8 61 3 InChI=1S/C43H66O18/c1-19-38(61-40-37(52)35(50)33(48)29(60-40)18-55-39-36(51)34(49)32(47)28(16-44)59-39)27(57-20(2)45)15-31(56-19)58-23-7-10-41(3)22(14-23)5-6-26-25(41)8-11-42(4)24(9-12-43(26,42)53)21-13-30(46)54-17-21/h13,19,22-29,31-40,44,47-53H,5-12,14-18H2,1-4H3/t19-,22-,23+,24-,25+,26-,27-,28-,29-,31+,32-,33-,34+,35+,36-,37-,38-,39-,40+,41+,42-,43+/m1/s1 QMFIJGFTYUHBOS-ABSSGRENSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](C)O[C@H](C[C@H]3OC(=O)C)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC474423 Digitoxigenin 3-O-[O-Beta-Glucopyranosyl-(1->6)-O-Beta-Glucopyranosyl-(1->4)-O-Beta-Digitalopyranosyl-(1->4)-Beta-Cymaropyranoside] 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL467975 44566915 NPC474423 C49H78O21 1002.5 -4.9804 4.54 0.582 21 9 300.67 28 9 70 3 InChI=1S/C49H78O21/c1-21-41(69-46-40(58)43(61-6)42(22(2)65-46)70-45-39(57)37(55)35(53)31(68-45)20-63-44-38(56)36(54)34(52)30(18-50)67-44)29(60-5)17-33(64-21)66-25-9-12-47(3)24(16-25)7-8-28-27(47)10-13-48(4)26(11-14-49(28,48)59)23-15-32(51)62-19-23/h15,21-22,24-31,33-46,50,52-59H,7-14,16-20H2,1-6H3/t21-,22-,24-,25+,26-,27+,28-,29-,30-,31-,33+,34-,35-,36+,37+,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+/m1/s1 SGNSJSCRNZVJBP-LHEWADCBSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)OC)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C NPC30483 Digitoxigenin Gentiobioside 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL499216 11479526 UNPD180265 NPC30483 C35H54O14 698.35 -3.5263 3.77 1.04 14 8 225.06 17 7 49 2 InChI=1S/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3/t17-,18+,19-,20+,21-,22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34-,35+/m1/s1 COIUWGNHAYDCDZ-NCZJMCBLSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC292467 Digitoxigenin Sophoroside 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL503155 14540496 UNPD155740 NPC292467 C35H54O14 698.35 -3.5263 3.77 1.04 14 8 225.06 17 7 49 2 InChI=1S/C35H54O14/c1-33-8-5-18(46-32-30(28(42)26(40)23(14-37)48-32)49-31-29(43)27(41)25(39)22(13-36)47-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h11,17-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t17-,18+,19-,20+,21-,22-,23-,25-,26-,27+,28+,29-,30-,31+,32-,33+,34-,35+/m1/s1 RIPMDUQTRRLJTE-GNZBWACPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC475590 Digitoxigenin3-O-[O-Beta-D-Glucopyranosyl-(1->6)-O-Beta-D-Glucopyranosyl-(1->4)-Beta-D-Digitoxopyranoside] 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL508792 44566919 NPC475590 C41H64O17 828.41 -4.5505 4.1 0.807 17 9 263.75 21 8 58 2 InChI=1S/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1-3H3/t18-,20-,21+,22-,23+,24-,25-,26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41+/m1/s1 NQKAYUABNWNCPK-LCAOPRJFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)C[C@@H](O[C@@H]3C)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC72260 Digitoxin 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL254219 441207 ZINC000095862733 NPC72260 C41H64O13 764.43 -3.1051 4.54 3.415 13 5 182.83 17 8 54 1 InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 WDJUZGPOPHTGOT-XUDUSOBPSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O NPC189588 Digoxigenin 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL1153 15478 ZINC000003982471 NPC189588 C23H34O5 390.24 -0.6056 3.44 2.444 5 3 86.99 6 5 28 0 InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 SHIBSTMRCDJXLN-KCZCNTNESA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C NPC173555 Digoxin 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL1751 2724385 UNPD167175 NPC173555 C41H64O14 780.43 -3.6782 4.43 2.174 14 6 203.06 18 8 55 2 InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 LTMHDMANZUZIPE-PUGKRICDSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O NPC154245 Dihomo-Gamma-Linolenic Acid (8Z,11Z,14Z)-icosa-8,11,14-trienoic acid CHEMBL465183 5280581 UNPD106657 40912 NPC154245 C20H34O2 306.26 -0.1303 3.44 8.676 2 1 37.3 17 0 22 2 InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12- HOBAELRKJCKHQD-QNEBEIHSSA-N CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O NPC222084 Dihydrocaffeic Acid 3-(3,4-dihydroxyphenyl)propanoic acid CHEMBL136927 348154 UNPD102047 40755 NPC222084 C9H10O4 182.06 -1.0632 2.01 0.886 2 3 77.76 6 1 13 0 InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) DZAUWHJDUNRCTF-UHFFFAOYSA-N OC(=O)CCc1ccc(c(c1)O)O NPC218530 Dihydrocapsaicin N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide CHEMBL311158 107982 UNPD8804 NPC218530 C18H29NO3 307.21 -1.095 3 5.171 2 2 62.05 15 1 22 1 InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) XJQPQKLURWNAAH-UHFFFAOYSA-N COc1cc(CN=C(CCCCCCC(C)C)O)ccc1O NPC243305 Dihydrocelastrol (2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid CHEMBL1092797 10411574 UNPD60833 NPC243305 C29H40O4 452.29 2.0007 4.21 7.878 2 3 77.76 10 5 33 1 InChI=1S/C29H40O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h8,15,22,30-31H,7,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 WZAUFGYINZYCKH-JJWQIEBTSA-N Oc1cc2c(c(c1O)C)CC=C1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C NPC179704 Dihydrochelerythrine 1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine CHEMBL400359 485077 ZINC000004716567 5557 NPC179704 C21H19NO4 349.13 -0.2792 3.22 3.232 1 0 40.16 5 5 26 0 InChI=1S/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-9H,10-11H2,1-3H3 ALZAZMCIBRHMFF-UHFFFAOYSA-N COc1c(OC)ccc2c1CN(C)c1c2ccc2c1cc1OCOc1c2 NPC143895 Dihydroclusin Diacetate [(2R,3R)-3-(acetyloxymethyl)-2-(1,3-benzodioxol-5-ylmethyl)-4-(3,4,5-trimethoxyphenyl)butyl] acetate CHEMBL3582088 21600064 UNPD177016 NPC143895 C26H32O9 488.2 -0.5671 3.33 3.709 4 0 98.75 19 3 35 1 InChI=1S/C26H32O9/c1-16(27)32-13-20(8-18-6-7-22-23(10-18)35-15-34-22)21(14-33-17(2)28)9-19-11-24(29-3)26(31-5)25(12-19)30-4/h6-7,10-12,20-21H,8-9,13-15H2,1-5H3/t20-,21-/m0/s1 PGLVKIQODAEYPR-SFTDATJTSA-N COc1cc(C[C@H]([C@@H](Cc2ccc3c(c2)OCO3)COC(=O)C)COC(=O)C)cc(c1OC)OC NPC40352 Dihydrocubebin (2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)butane-1,4-diol CHEMBL486597 193042 UNPD9635 NPC40352 C20H22O6 358.14 -1.4726 3 2.6 2 2 77.38 9 4 26 0 InChI=1S/C20H22O6/c21-9-15(5-13-1-3-17-19(7-13)25-11-23-17)16(10-22)6-14-2-4-18-20(8-14)26-12-24-18/h1-4,7-8,15-16,21-22H,5-6,9-12H2/t15-,16-/m0/s1 JKCVMTYNARDGET-HOTGVXAUSA-N OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)CO)Cc1ccc2c(c1)OCO2 NPC263367 Dihydrodehydrodiconifery Alcohol 4-[(2S,3R)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol CHEMBL261907 384679 ZINC000006006543 NPC263367 C20H24O6 360.16 -2.1975 3 1.511 2 3 88.38 12 3 26 0 InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m0/s1 SBLZVJIHPWRSQQ-HNAYVOBHSA-N OCCCc1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O NPC29799 Dihydrodehydrodiconiferyl Alcohol 4-[(2R,3S)-3-(hydroxymethyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol CHEMBL253590 5274623 ZINC000001645304 40025 NPC29799 C20H24O6 360.16 -2.1975 3 1.511 2 3 88.38 12 3 26 0 InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m1/s1 SBLZVJIHPWRSQQ-BEFAXECRSA-N OCCCc1cc2c(c(c1)OC)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O NPC473628 Dihydrodiscorhabdin C CHEMBL447553 5387734 NPC473628 C18H15Br2N3O2 462.95 -0.1141 2.67 2.21 5 3 77.48 3 5 25 0 InChI=1S/C18H15Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,16,22-24H,1-4H2 PYSBSZHLMZJQFU-UHFFFAOYSA-N BrC1=CC2(CCNC3=C2C2=NCCc4c2c(C3=O)[nH]c4)C=C(C1O)Br NPC165133 Dihydroguaiaretic Acid 4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL1976696 161924 NPC165133 C20H26O4 330.18 -0.115 3.22 5.238 0 2 58.92 13 2 24 1 InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3 ADFOLUXMYYCTRR-UHFFFAOYSA-N COc1cc(ccc1O)CC(C(Cc1ccc(c(c1)OC)O)C)C NPC319589 Dihydrojasmonic Acid, Methyl Ester methyl 2-(3-oxo-2-pentylcyclopentyl)acetate CHEMBL1530328 102861 NPC319589 C13H22O3 226.16 -0.9353 2.56 2.655 3 0 43.37 9 1 16 0 InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3 KVWWIYGFBYDJQC-UHFFFAOYSA-N CCCCCC1C(CCC1=O)CC(=O)OC NPC268572 Dihydro-N-Caffeoyltyramine 3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide CHEMBL208465 16119668 UNPD42804 29401 NPC268572 C17H19NO4 301.13 -1.3223 2.78 2.764 2 4 93.28 10 2 22 0 InChI=1S/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-3,5-7,11,19-21H,4,8-10H2,(H,18,22) RIYORZPRGANLCW-UHFFFAOYSA-N Oc1ccc(cc1)CCN=C(CCc1ccc(c(c1)O)O)O NPC302310 Dihydrooenanthotoxin (8E,10E,14R)-heptadeca-8,10-dien-4,6-diyne-1,14-diol CHEMBL570308 44138864 UNPD148047 NPC302310 C17H24O2 260.18 0.3743 3.11 3.917 2 2 40.46 11 0 19 0 InChI=1S/C17H24O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10,17-19H,2,11-16H2,1H3/b6-4+,10-8+/t17-/m1/s1 SZYKBBPFQKNSPD-NNRSTCLESA-N CCC[C@H](CC/C=C/C=C/C#CC#CCCCO)O NPC255106 Dihydrooroxylin A (2S)-5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL253465 177032 ZINC000005998641 NPC255106 C16H14O5 286.08 -1.4059 2.67 2.049 1 2 75.99 5 3 21 0 InChI=1S/C16H14O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-6,8,12,18-19H,7H2,1H3/t12-/m0/s1 QUAPPCXFYKSDSV-LBPRGKRZSA-N COc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccccc1 NPC268032 Dihydropiceatannol 4-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,2-diol CHEMBL329520 152444 UNPD20203 NPC268032 C14H14O4 246.09 -1.7164 2.56 2.475 0 4 80.92 7 2 18 0 InChI=1S/C14H14O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h3-8,15-18H,1-2H2 KTLRRKBJXAJHJD-UHFFFAOYSA-N Oc1cc(CCc2ccc(c(c2)O)O)cc(c1)O NPC100340 Dihydropinosylvin 5-(2-phenylethyl)benzene-1,3-diol CHEMBL228120 442700 ZINC000000899122 5693 NPC100340 C14H14O2 214.1 -0.7958 2.78 5.238 0 2 40.46 5 2 16 1 InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2 LDBYHULIXFIJAZ-UHFFFAOYSA-N Oc1cc(CCc2ccccc2)cc(c1)O NPC474933 Dihydropterostilbene 4-[2-(3,5-dimethoxyphenyl)ethyl]phenol CHEMBL488414 146634 NPC474933 C16H18O3 258.13 -0.4391 2.89 4.258 0 1 38.69 8 2 19 0 InChI=1S/C16H18O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h5-11,17H,3-4H2,1-2H3 WOOTZIKTRHIJPN-UHFFFAOYSA-N COc1cc(CCc2ccc(cc2)O)cc(c1)OC NPC30506 Dihydroresveratrol 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol CHEMBL111234 185914 ZINC000000899123 27638 NPC30506 C14H14O3 230.09 -1.2561 2.67 3.22 0 3 60.69 6 2 17 0 InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2 HITJFUSPLYBJPE-UHFFFAOYSA-N Oc1ccc(cc1)CCc1cc(O)cc(c1)O NPC474962 Dihydroschizandronic Acid CHEMBL490332 21626062 NPC474962 C30H48O3 456.36 2.0781 4.43 10.082 3 1 54.37 13 5 33 1 InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h19-23H,7-18H2,1-6H3,(H,32,33)/t19-,20?,21-,22+,23+,27-,28+,29-,30+/m1/s1 IIUXRYBFJIQPEV-KABYOLABSA-N OC(=O)C(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)C NPC988 Dihydrotanshinone I (1R)-1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL227075 11425923 ZINC000002585546 5721 NPC988 C18H14O3 278.09 -0.0693 3.11 4.453 3 0 43.37 2 4 21 0 InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1 HARGZZNYNSYSGJ-JTQLQIEISA-N C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1cccc2C NPC475990 Dihydrousambarensine CHEMBL520569 NPC475990 C29H32N4 436.26 -0.8659 4.21 4.996 4 2 43.42 3 7 33 0 InChI=1S/C29H32N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-10,19,23,27,29,31-32H,11-17H2,1H3/b18-2+/t19-,23?,27-,29?/m0/s1 JBQRORTXNDQJOM-AGDKNOKHSA-N C/C=C/1\CN2CCC3C([C@@H]2C[C@@H]1CC1=NCCc2c1[nH]c1c2cccc1)Nc1c3cccc1 NPC13575 Dihydroxanthohumol 1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one CHEMBL510279 10450920 ZINC000013108861 5741 NPC13575 C21H24O5 356.16 0.2781 3.22 3.538 1 3 86.99 13 2 26 0 InChI=1S/C21H24O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-6,8-9,12,22,24-25H,7,10-11H2,1-3H3 SVTCZHIDEDUTBH-UHFFFAOYSA-N COc1cc(O)c(c(c1C(=O)CCc1ccc(cc1)O)O)CC=C(C)C NPC300238 Dimedazol 5,6-dimethyl-1H-benzimidazole CHEMBL351132 675 NPC300238 C9H10N2 146.08 0.8636 2.23 2.339 2 1 28.68 2 2 11 0 InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) LJUQGASMPRMWIW-UHFFFAOYSA-N Cc1cc2[nH]cnc2cc1C NPC134047 Dimethyl Lithospermate methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate CHEMBL2048505 70688393 ZINC000070454962 6364 NPC134047 C29H26O12 566.14 -2.453 3.33 2.519 6 5 189.28 18 4 41 1 InChI=1S/C29H26O12/c1-38-28(36)22(12-14-3-7-17(30)20(33)11-14)40-23(35)10-6-15-4-9-19(32)27-24(15)25(29(37)39-2)26(41-27)16-5-8-18(31)21(34)13-16/h3-11,13,22,25-26,30-34H,12H2,1-2H3/b10-6+/t22-,25+,26-/m1/s1 YAXTXMBBIHBGPZ-ZBBBDWFHSA-N COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c2c1[C@H](C(=O)OC)[C@H](O2)c1ccc(c(c1)O)O)O NPC180423 Dimethyl Succinate dimethyl butanedioate CHEMBL556489 7820 UNPD91800 NPC180423 C6H10O4 146.06 0.092 1.68 -0.068 4 0 52.6 7 0 10 0 InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3 MUXOBHXGJLMRAB-UHFFFAOYSA-N COC(=O)CCC(=O)OC NPC29771 Dimethylacrylshikonin [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate CHEMBL267024 479499 ZINC000002014578 30919 NPC29771 C21H22O6 370.14 1.8371 3.11 2.047 4 2 100.9 12 2 27 0 InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1 BATBOVZTQBLKIL-QGZVFWFLSA-N CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C NPC280001 Dimethylcurcumin (1E,4Z,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one CHEMBL128748 6477182 ZINC000100007120 26757 NPC280001 C23H24O6 396.16 0.1559 3.33 3.993 2 1 74.22 14 2 29 0 InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15- ZMGUKFHHNQMKJI-CIOHCNBKSA-N COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)OC)/O)ccc1OC NPC245094 Dinoxin B (2R)-2-[(1R)-2-hydroxy-1-[(8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one CHEMBL1689424 51041991 UNPD200033 NPC245094 C34H48O11 632.32 -1.1663 3.99 1.504 11 6 183.21 16 6 45 2 InChI=1S/C34H48O11/c1-16-11-24(44-31(42)20(16)15-43-32-30(41)29(40)28(39)25(14-36)45-32)19(13-35)22-10-9-21-18-8-7-17-5-4-6-26(37)33(17,2)23(18)12-27(38)34(21,22)3/h4,6-7,18-19,21-25,27-30,32,35-36,38-41H,5,8-15H2,1-3H3/t18-,19-,21-,22+,23-,24+,25+,27+,28+,29-,30+,32+,33-,34-/m0/s1 LZMUHRZRHBVVTP-MHEOYVQJSA-N OC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2)[C@H]1CC(=C(C(=O)O1)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC470887 Di-O-Acetylendiandrin A [4-[(1R,2R,3S,4S)-2-(4-acetyloxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenyl] acetate CHEMBL228655 16756781 NPC470887 C24H28O6 412.19 -0.261 3.44 6.256 2 0 71.06 14 3 30 1 InChI=1S/C24H28O6/c1-13-14(2)24(18-8-10-20(30-16(4)26)22(12-18)28-6)23(13)17-7-9-19(29-15(3)25)21(11-17)27-5/h7-14,23-24H,1-6H3/t13-,14-,23-,24-/m0/s1 VOWJIFKFNBEVKN-NHCASCSRSA-N COc1cc(ccc1OC(=O)C)[C@@H]1[C@@H](C)[C@@H]([C@H]1c1ccc(c(c1)OC)OC(=O)C)C NPC474350 Di-O-Acetylmangostin [6-acetyloxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)-9-oxoxanthen-3-yl] acetate CHEMBL465553 44566652 NPC474350 C28H30O8 494.19 2.6624 3.66 4.59 3 1 108.36 17 3 36 0 InChI=1S/C28H30O8/c1-14(2)8-10-18-20(34-16(5)29)12-22-25(26(18)31)27(32)24-19(11-9-15(3)4)28(33-7)23(35-17(6)30)13-21(24)36-22/h8-9,12-13,31H,10-11H2,1-7H3 WBVGQHDFFNOEEI-UHFFFAOYSA-N COc1c(OC(=O)C)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)OC(=O)C NPC93084 Dioctyl Benzene-1,2-Dicarboxylate dioctyl benzene-1,2-dicarboxylate CHEMBL1409747 8346 ZINC000008437697 43334 NPC93084 C24H38O4 390.28 -3.5124 3.66 9.586 4 0 52.6 20 1 28 2 InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 MQIUGAXCHLFZKX-UHFFFAOYSA-N CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC NPC141481 Diolein [(2S)-3-hydroxy-2-[(E)-octadec-9-enoyl]oxypropyl] (E)-octadec-9-enoate CHEMBL57517 6505653 UNPD191676 NPC141481 C39H72O5 620.54 -4.8755 5.2 16.144 5 1 72.83 39 0 44 2 InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17+,20-18+/t37-/m0/s1 AFSHUZFNMVJNKX-BIJVAZSDSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCCCC)CO NPC473264 Di-O-Methylendiandrin A 4-[(1R,2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene CHEMBL388363 16756782 NPC473264 C22H28O4 356.2 -0.2022 3.44 5.814 0 0 36.92 12 3 26 1 InChI=1S/C22H28O4/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22-/m0/s1 IOTXFXWARGNLEJ-WJWAULOUSA-N COc1cc(ccc1OC)[C@@H]1[C@@H](C)[C@@H]([C@H]1c1ccc(c(c1)OC)OC)C NPC216929 Di-O-Methyltetrahydrofuriguaiacin B (2S,3R,4S,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane CHEMBL3104952 21722900 ZINC000029555312 NPC216929 C22H28O5 372.19 -0.1953 3.33 3.968 1 0 46.15 12 3 27 0 InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21+,22- JLJAVUZBHSLLJL-ZYKUOIRYSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC NPC46190 Dioscin CHEMBL507001 119245 ZINC000238809530 34486 NPC46190 C45H72O16 868.48 -3.9636 4.65 2.836 16 8 235.68 21 9 61 2 InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 VNONINPVFQTJOC-ZGXDEBHDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC52005 Diosmetin 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one CHEMBL90568 5281612 UNPD113143 29380 NPC52005 C16H12O6 300.06 -1.9363 2.56 1.123 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 MBNGWHIJMBWFHU-UHFFFAOYSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O NPC209296 Diosmin 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL231884 5281613 ZINC000004098512 39693 NPC209296 C28H32O15 608.17 -4.9301 2.89 -0.819 10 8 234.29 17 5 43 1 InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 GZSOSUNBTXMUFQ-YFAPSIMESA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC252307 Diosniponol B (2S,4S,6S)-2-(4-hydroxy-3-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol CHEMBL2398581 71680770 UNPD225616 NPC252307 C21H26O6 374.17 -2.5914 3.11 2.38 2 3 88.38 11 3 27 0 InChI=1S/C21H26O6/c1-25-20-9-13(4-7-17(20)23)3-6-16-11-15(22)12-19(27-16)14-5-8-18(24)21(10-14)26-2/h4-5,7-10,15-16,19,22-24H,3,6,11-12H2,1-2H3/t15-,16-,19-/m0/s1 JVJOETZYMWSWLO-BXWFABGCSA-N COc1cc(CC[C@H]2C[C@H](O)C[C@H](O2)c2ccc(c(c2)OC)O)ccc1O NPC200745 Diphenylacetylene 2-phenylethynylbenzene CHEMBL223309 10390 NPC200745 C14H10 178.08 0.5904 3 7.952 0 0 0 0 2 14 1 InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H JRXXLCKWQFKACW-UHFFFAOYSA-N c1ccc(cc1)C#Cc1ccccc1 NPC229477 Diphenylamine N-phenylaniline CHEMBL38688 11487 UNPD72856 32533 NPC229477 C12H11N 169.09 -0.4204 2.67 4.91 1 1 12.03 2 2 13 0 InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H DMBHHRLKUKUOEG-UHFFFAOYSA-N c1ccc(cc1)Nc1ccccc1 NPC473206 Diphenyleneiodonium CHEMBL365739 3101 NPC473206 C12H8I 278.97 0 2.67 5.4 0 0 0 0 3 13 1 InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1 QFXKXRXFBRLLPQ-UHFFFAOYSA-N c1ccc2c(c1)[I+]c1c2cccc1 NPC125306 Diphenylether phenoxybenzene CHEMBL38934 7583 UNPD9248 NPC125306 C12H10O 170.07 -0.1541 2.67 5.106 0 0 9.23 2 2 13 1 InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H USIUVYZYUHIAEV-UHFFFAOYSA-N c1ccc(cc1)Oc1ccccc1 NPC22130 Diphyllin 9-(1,3-benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one CHEMBL221190 100492 ZINC000000828203 6489 NPC22130 C21H16O7 380.09 -0.9461 3 2.017 2 1 83.45 6 5 28 0 InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3 VMEJANRODATDOF-UHFFFAOYSA-N COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)O NPC195675 Diploicin 2,4,8,10-tetrachloro-9-hydroxy-3-methoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one CHEMBL1079645 68244 UNPD88445 NPC195675 C16H10Cl4O5 421.93 3.5039 2.23 3.533 1 1 64.99 9 3 25 0 InChI=1S/C16H10Cl4O5/c1-4-6-13(9(19)11(21)7(4)17)24-12-5(2)8(18)14(23-3)10(20)15(12)25-16(6)22/h21H,1-3H3 AXZCNBVMHHTPKA-UHFFFAOYSA-N COc1c(Cl)c2OC(=O)c3c(Oc2c(c1Cl)C)c(Cl)c(c(c3C)Cl)O NPC265511 Diplotrin B 2-(3-hydroxy-4-methoxyphenyl)-3,7,8-trimethoxychromen-4-one CHEMBL1910868 54669843 UNPD203177 NPC265511 C19H18O7 358.11 -1.5112 2.78 2.401 2 1 83.45 10 3 26 0 InChI=1S/C19H18O7/c1-22-13-7-5-10(9-12(13)20)16-19(25-4)15(21)11-6-8-14(23-2)18(24-3)17(11)26-16/h5-9,20H,1-4H3 CKCKGXKRQSDPEV-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2c(OC)c(OC)ccc2c(=O)c1OC NPC135488 Dipyrithione 1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium CHEMBL549473 3109 UNPD120964 NPC135488 C10H8N2O2S2 252 1.1346 1.9 2.152 0 0 101.52 3 2 16 0 InChI=1S/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H ZHDBTKPXEJDTTQ-UHFFFAOYSA-N O=n1ccccc1SSc1ccccn1=O NPC234403 Discorhabdin C CHEMBL509849 5387726 UNPD97950 NPC234403 C18H13Br2N3O2 460.94 0.1328 2.67 3 5 2 74.32 2 5 25 0 InChI=1S/C18H13Br2N3O2/c19-9-5-18(6-10(20)16(9)24)2-4-22-15-12(18)13-11-8(1-3-21-13)7-23-14(11)17(15)25/h5-7,22-23H,1-4H2 IWHQWCUADMOONN-UHFFFAOYSA-N O=C1C(=CC2(C=C1Br)CCNC1=C2C2=NCCc3c2c(C1=O)[nH]c3)Br NPC221726 Discorhabdine A CHEMBL488771 5748836 UNPD151116 NPC221726 C18H14BrN3O2S 415 -0.0921 2.67 1.988 5 2 99.62 1 6 25 0 InChI=1S/C18H14BrN3O2S/c19-8-4-18-5-11(25-10(18)3-9(8)23)22-16-13(18)14-12-7(1-2-20-14)6-21-15(12)17(16)24/h4,6,10-11,21-22H,1-3,5H2/t10-,11+,18+/m1/s1 IMRWMDAHKYBDMQ-DDBGAENHSA-N O=C1C[C@H]2S[C@H]3C[C@]2(C=C1Br)C1=C(N3)C(=O)c2c3C1=NCCc3c[nH]2 NPC37272 Discretine N-Oxide (13aS)-2,10,11-trimethoxy-7-oxido-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-ol CHEMBL456615 25147610 35629 NPC37272 C20H23NO5 357.16 3 4 1 64.99 7 4 26 0 InChI=1S/C20H23NO5/c1-24-18-10-15-12(7-17(18)22)4-5-21(23)11-14-9-20(26-3)19(25-2)8-13(14)6-16(15)21/h7-10,16,22H,4-6,11H2,1-3H3/t16-,21?/m0/s1 VVJSPQNTUBTZOK-BJQOMGFOSA-N COc1cc2C[C@H]3c4cc(OC)c(cc4CCN3(=O)Cc2cc1OC)O NPC242419 Disogenin CHEMBL412437 99474 ZINC000006857614 37576 NPC242419 C27H42O3 414.31 0.2771 4.1 6.041 3 1 38.69 5 6 30 1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 WQLVFSAGQJTQCK-VKROHFNGSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NPC181845 Disogluside CHEMBL395414 11827970 ZINC000008214547 37541 NPC181845 C33H52O8 576.37 -1.4698 4.21 4.933 8 4 117.84 11 7 41 0 InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 WXMARHKAXWRNDM-GAMIEDRGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O NPC470036 Dispermoquinone methyl (2R,4aS,6aR,6aR,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-7,11-dioxo-3,4,5,6,6b,13,14,14b-octahydro-1H-picene-2-carboxylate CHEMBL1651344 53320376 NPC470036 C30H40O5 480.29 1.9467 4.21 6.779 5 1 80.67 10 5 35 1 InChI=1S/C30H40O5/c1-17-18-14-21(32)24-28(4,19(18)15-20(31)23(17)33)11-13-29(5)22-16-27(3,25(34)35-7)9-8-26(22,2)10-12-30(24,29)6/h14-15,22,24,33H,8-13,16H2,1-7H3/t22?,24?,26-,27-,28+,29+,30-/m1/s1 CYWKOHDPZDOSBL-FWXLIWGPSA-N COC(=O)[C@]1(C)CC[C@]2(C(C1)[C@]1(C)CC[C@@]3(C([C@]1(CC2)C)C(=O)C=C1C3=CC(=O)C(=C1C)O)C)C NPC63152 Distichamine CHEMBL2146602 71461758 UNPD218467 NPC63152 C18H19NO5 329.13 -0.6284 2.78 0.179 3 0 57.23 4 5 24 0 InChI=1S/C18H19NO5/c1-21-10-5-14-18(15(20)6-10)3-4-19(14)8-11-12(18)7-13-17(16(11)22-2)24-9-23-13/h6-7,14H,3-5,8-9H2,1-2H3/t14-,18+/m1/s1 FNYADSSSNOZMIA-KDOFPFPSSA-N COC1=CC(=O)[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1OC NPC469771 Diterpene Derivative [(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate CHEMBL117118 10078678 NPC469771 C39H44O14 736.27 -1.3585 4.21 6.41 14 2 206.1 22 5 53 3 InChI=1S/C39H44O14/c1-21(42)49-28-17-27-36(4,5)31(51-23(3)44)29(50-22(2)43)32(53-34(46)25-15-11-8-12-16-25)38(27,20-41)30-26(52-33(45)24-13-9-7-10-14-24)18-37(6,19-40)35(47)39(28,30)48/h7-16,19,26-32,41,48H,17-18,20H2,1-6H3/t26-,27?,28-,29+,30?,31-,32+,37-,38+,39+/m1/s1 GZGMTWJDIWUSBB-XBDKZVGKSA-N OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H](C(C2C[C@H]([C@@]2(C1[C@@H](C[C@](C2=O)(C)C=O)OC(=O)c1ccccc1)O)OC(=O)C)(C)C)OC(=O)C NPC472005 Diterpene Derivative [(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7-diacetyloxy-4b-(acetyloxymethyl)-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate CHEMBL331893 10462677 NPC472005 C40H46O13 734.29 -0.4586 4.43 7.869 13 2 189.03 22 5 53 3 InChI=1S/C40H46O13/c1-8-38(7)20-27(52-34(45)25-15-11-9-12-16-25)31-39(21-49-22(2)41)28(19-29(44)40(31,48)36(38)47)37(5,6)32(51-24(4)43)30(50-23(3)42)33(39)53-35(46)26-17-13-10-14-18-26/h8-18,27-33,44,48H,1,19-21H2,2-7H3/t27-,28?,29-,30+,31?,32-,33+,38+,39+,40+/m1/s1 JVVJQHQBRIQJKT-GQFLSVFTSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)C2[C@@](C1=O)(O)[C@H](O)CC1[C@]2(COC(=O)C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C NPC472022 Diterpene Derivative [(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate CHEMBL332637 10394907 NPC472022 C38H44O12 692.28 -0.8377 4.32 7.129 12 3 182.96 20 5 50 3 InChI=1S/C38H44O12/c1-7-36(6)19-25(49-32(43)23-14-10-8-11-15-23)29-37(20-39)26(18-27(42)38(29,46)34(36)45)35(4,5)30(48-22(3)41)28(47-21(2)40)31(37)50-33(44)24-16-12-9-13-17-24/h7-17,25-31,39,42,46H,1,18-20H2,2-6H3/t25-,26?,27-,28+,29?,30-,31+,36+,37+,38+/m1/s1 XYELSYGEQPFQMP-OAPAROCCSA-N OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H](C(C1C[C@H]([C@@]1(C2[C@H](OC(=O)c2ccccc2)C[C@](C1=O)(C)C=C)O)O)(C)C)OC(=O)C NPC472030 Diterpene Derivative [(2R,4R,4bS,5R,6S,7S,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-6,10a-dihydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate CHEMBL333406 9987166 NPC472030 C38H44O12 692.28 -0.8377 4.32 6.7 12 3 182.96 20 5 50 3 InChI=1S/C38H44O12/c1-7-36(6)19-25(49-32(43)23-14-10-8-11-15-23)29-37(20-39)26(18-27(47-21(2)40)38(29,46)34(36)45)35(4,5)30(48-22(3)41)28(42)31(37)50-33(44)24-16-12-9-13-17-24/h7-17,25-31,39,42,46H,1,18-20H2,2-6H3/t25-,26?,27-,28+,29?,30-,31+,36+,37+,38+/m1/s1 OCMIPFCAXYMOEC-OAPAROCCSA-N OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@H](C(C1C[C@H]([C@@]1(C2[C@H](OC(=O)c2ccccc2)C[C@](C1=O)(C)C=C)O)OC(=O)C)(C)C)OC(=O)C NPC473414 Diterpene Derivative [(2R,4R,4bS,5R,6S,7S,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-ethenyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate CHEMBL420695 10372798 NPC473414 C40H46O13 734.29 -0.4586 4.43 7.44 13 2 189.03 22 5 53 3 InChI=1S/C40H46O13/c1-8-38(7)20-27(52-34(45)25-15-11-9-12-16-25)31-39(21-41)28(19-29(49-22(2)42)40(31,48)36(38)47)37(5,6)32(51-24(4)44)30(50-23(3)43)33(39)53-35(46)26-17-13-10-14-18-26/h8-18,27-33,41,48H,1,19-21H2,2-7H3/t27-,28?,29-,30+,31?,32-,33+,38+,39+,40+/m1/s1 FGNRGTAPXIKBOC-GQFLSVFTSA-N OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H](C(C2C[C@H]([C@@]2(C1[C@@H](C[C@](C2=O)(C)C=C)OC(=O)c1ccccc1)O)OC(=O)C)(C)C)OC(=O)C NPC166424 Dl-Anabasine 3-piperidin-2-ylpyridine CHEMBL280963 2181 30591 NPC166424 C10H14N2 162.12 -1.3232 2.34 1.604 2 1 24.92 1 2 12 0 InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2 MTXSIJUGVMTTMU-UHFFFAOYSA-N C1CCC(NC1)c1cccnc1 NPC162620 D-Leucine (2R)-2-amino-4-methylpentanoic acid CHEMBL1232258 439524;6950207 UNPD10030 NPC162620 C6H13NO2 131.09 -0.3183 1.79 -1.389 3 2 63.32 7 0 9 0 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 ROHFNLRQFUQHCH-RXMQYKEDSA-N N[C@@H](C(=O)O)CC(C)C NPC110500 Dl-Tryptophan 2-amino-3-(1H-indol-3-yl)propanoic acid CHEMBL484901 1148;4099458 NPC110500 C11H12N2O2 204.09 -1.5048 2.23 -0.96 4 3 79.11 5 2 15 0 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) QIVBCDIJIAJPQS-UHFFFAOYSA-N OC(=O)C(Cc1c[nH]c2c1cccc2)N NPC285364 D-Mannose (3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol CHEMBL469448 18950 38307 NPC285364 C6H12O6 180.06 -2.5134 1.46 -1.697 6 5 110.38 6 1 12 0 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 WQZGKKKJIJFFOK-QTVWNMPRSA-N OC[C@H]1OC(O)[C@H]([C@H]([C@@H]1O)O)O NPC270796 Doconexent (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid CHEMBL367149 445580 UNPD193293 36447 NPC270796 C22H32O2 328.24 2.9327 3.66 8.833 2 1 37.3 16 0 24 2 InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- MBMBGCFOFBJSGT-KUBAVDMBSA-N CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O NPC70387 Docosapentaenoic Acid (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid CHEMBL496634 5497182 UNPD134271 30795 NPC70387 C22H34O2 330.26 1.5385 3.66 9.16 2 1 37.3 17 0 24 2 InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15- YUFFSWGQGVEMMI-JLNKQSITSA-N CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O NPC125506 Docusate 1,4-bis(2-ethylhexoxy)-1-oxo-4-oxoniumylidenebutane-2-sulfonate CHEMBL1477036 60110176;11339 NPC125506 C20H38O7S 422.23 -2.4466 2.78 5.04 7 1 115.35 23 0 28 2 InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25) HNSDLXPSAYFUHK-UHFFFAOYSA-N CCCCC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(CCCC)CC)CC NPC201844 Dodecanoate dodecanoic acid CHEMBL108766 3893 UNPD141768 33013 NPC201844 C12H24O2 200.18 -2.7457 2.56 5.294 2 1 37.3 12 0 14 1 InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) POULHZVOKOAJMA-UHFFFAOYSA-N CCCCCCCCCCCC(=O)O NPC156892 Dodecyl Gallate dodecyl 3,4,5-trihydroxybenzoate CHEMBL16121 14425 ZINC000033861415 NPC156892 C19H30O5 338.21 -4.2891 3 6.225 2 3 86.99 17 1 24 2 InChI=1S/C19H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-24-19(23)15-13-16(20)18(22)17(21)14-15/h13-14,20-22H,2-12H2,1H3 RPWFJAMTCNSJKK-UHFFFAOYSA-N CCCCCCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O NPC40663 Domoic Acid (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid CHEMBL1232313 5282253 UNPD29700 NPC40663 C15H21NO6 311.14 -0.1859 2.34 -0.002 7 4 123.93 12 1 22 0 InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 VZFRNCSOCOPNDB-AOKDLOFSSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\C=C\[C@H](C(=O)O)C)/C NPC16031 Dopa 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid CHEMBL351042 836;58663891 NPC16031 C9H11NO4 197.07 -2.005 1.9 -2.111 3 4 103.78 7 1 14 0 InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14) WTDRDQBEARUVNC-UHFFFAOYSA-N OC(=O)C(Cc1ccc(c(c1)O)O)N NPC146422 Dopamine 4-(2-aminoethyl)benzene-1,2-diol CHEMBL59 681 UNPD99458 NPC146422 C8H11NO2 153.08 -1.4033 2.01 0.57 1 3 66.48 5 1 11 0 InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 VYFYYTLLBUKUHU-UHFFFAOYSA-N NCCc1ccc(c(c1)O)O NPC140872 D-Ornithine (2R)-2,5-diaminopentanoic acid CHEMBL103686 71082 NPC140872 C5H12N2O2 132.09 -2.4611 1.57 -3.307 4 3 89.34 7 0 9 0 InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 AHLPHDHHMVZTML-SCSAIBSYSA-N N[C@@H](C(=O)O)CCCN NPC261012 Doxorubicin (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione CHEMBL53463 31703 ZINC000003918087 NPC261012 C27H29NO11 543.17 -4.4188 3.11 -1.679 9 6 206.07 13 5 39 1 InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 AOJJSUZBOXZQNB-TZSSRYMLSA-N OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC NPC302003 D-Proline (2R)-pyrrolidin-1-ium-2-carboxylate CHEMBL80257 6971012;8988 UNPD6886 NPC302003 C5H9NO2 115.06 -1.3817 1.68 -0.185 3 2 49.33 2 1 8 0 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 ONIBWKKTOPOVIA-SCSAIBSYSA-N OC(=O)[C@H]1CCCN1 NPC476085 Draconin A CHEMBL525243 10854922 NPC476085 C44H64O17 864.41 -2.2523 4.43 1.959 17 5 235.43 22 8 61 1 InChI=1S/C44H64O17/c1-18-16-54-44(39(52)33(18)50)19(2)32-30(61-44)15-28-26-10-9-24-13-25(48)14-31(43(24,8)27(26)11-12-42(28,32)7)59-40-36(34(51)29(49)17-53-40)60-41-38(58-23(6)47)37(57-22(5)46)35(20(3)55-41)56-21(4)45/h9,19-20,25-41,48-52H,1,10-17H2,2-8H3/t19-,20-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44-/m0/s1 MBDYQOIVJMSYGC-KOSUSYEFSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O)C)C1)C NPC473633 Draconin B CHEMBL447737 10930857 NPC473633 C42H62O16 822.4 -2.6314 4.32 1.219 16 6 229.36 20 8 58 2 InChI=1S/C42H62O16/c1-17-15-52-42(37(50)31(17)47)18(2)30-28(58-42)14-26-24-9-8-22-12-23(45)13-29(41(22,7)25(24)10-11-40(26,30)6)56-38-35(33(49)27(46)16-51-38)57-39-36(55-21(5)44)34(54-20(4)43)32(48)19(3)53-39/h8,18-19,23-39,45-50H,1,9-16H2,2-7H3/t18-,19-,23+,24+,25-,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42-/m0/s1 RKZQYSQHBPDHHB-ASZZWXFMSA-N CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O)C)O[C@H]([C@@H]([C@H]1OC(=O)C)O)C NPC96940 Dronabinol (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol CHEMBL465 16078 ZINC000001530625 23030 NPC96940 C21H30O2 314.22 0.0246 3.55 6.205 0 1 29.46 9 3 23 1 InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 CYQFCXCEBYINGO-IAGOWNOFSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2C=C(C)CC1)(C)C NPC303141 Drupanin (E)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid CHEMBL464997 6440361 ZINC000005159004 NPC303141 C14H16O3 232.11 1.5384 2.67 3.356 2 2 57.53 8 1 17 0 InChI=1S/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)/b8-5+ HZKNHDLUFBYIQN-VMPITWQZSA-N CC(=CCc1cc(/C=C/C(=O)O)ccc1O)C NPC149155 D-Tryptophan (2R)-2-azaniumyl-3-(1H-indol-3-yl)propanoate CHEMBL292303 6923517;9060 UNPD173611 NPC149155 C11H12N2O2 204.09 -1.5048 2.23 -0.96 4 3 79.11 5 2 15 0 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 QIVBCDIJIAJPQS-SECBINFHSA-N OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N NPC188867 D-Tyrosine (2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid CHEMBL1076637 71098;6919035 UNPD23045 NPC188867 C9H11NO3 181.07 -1.5447 2.01 -1.577 3 3 83.55 6 1 13 0 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 OUYCCCASQSFEME-MRVPVSSYSA-N OC(=O)[C@@H](Cc1ccc(cc1)O)N NPC279401 Dubinidine 2-(4-methoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl)propane-1,2-diol CHEMBL1255737 442897 6617 NPC279401 C15H17NO4 275.12 -0.9483 2.56 1.55 3 2 71.81 7 3 20 0 InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 NETGEQWGGLFVRL-UHFFFAOYSA-N COc1c2CC(Oc2nc2c1cccc2)C(CO)(O)C NPC258695 Duguevanine CHEMBL227962 44422628 UNPD136537 35598 NPC258695 C20H21NO5 355.14 -0.5993 3 1.481 1 1 58.18 6 5 26 0 InChI=1S/C20H21NO5/c1-22-11-6-10-7-13-16-12(4-5-21-13)18(24-3)20-19(25-9-26-20)17(16)15(10)14(8-11)23-2/h6,8,13,21H,4-5,7,9H2,1-3H3/t13-/m0/s1 AQOBGOYAGNVUIN-ZDUSSCGKSA-N COc1cc(OC)c2c(c1)C[C@H]1c3c2c2OCOc2c(c3CCN1)OC NPC48929 Dulcidiol CHEMBL453808 11826069 6620 NPC48929 C27H38O4 426.28 -0.1621 3.99 7.271 4 2 66.76 9 5 31 1 InChI=1S/C27H38O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-22,28-29H,7,10-17H2,1-3H3/t19-,20+,21-,22-,24+,25-,26-,27-/m0/s1 GRHQTTJLYWYUIY-MMIHEUQKSA-N OC[C@]1(C)CCC[C@]2([C@H]1[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@]32CC[C@](C3)([C@H](C1)O)C)C NPC306462 Duvoglustat (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol CHEMBL307429 29435 ZINC000003794714 NPC306462 C6H13NO4 163.08 -2.44 1.57 -0.929 5 5 92.95 5 1 11 0 InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1 LXBIFEVIBLOUGU-JGWLITMVSA-N OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O NPC132307 D-Valine (2R)-2-azaniumyl-3-methylbutanoate CHEMBL1232398 6971095;71563 NPC132307 C5H11NO2 117.08 -0.5739 1.68 -2.169 3 2 63.32 6 0 8 0 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 KZSNJWFQEVHDMF-SCSAIBSYSA-N N[C@@H](C(=O)O)C(C)C NPC137705 Dysidenin (2S,4S)-5,5,5-trichloro-4-methyl-2-[methyl-[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]pentanamide CHEMBL391079 10007601 UNPD122646 NPC137705 C17H23Cl6N3O2S 542.96 3.6418 2.01 5.828 5 1 94.03 22 1 29 2 InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1 BFVRAKVNXYQMID-BJDJZHNGSA-N OC(=N[C@H](c1nccs1)C)[C@@H](N(C(=O)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C NPC287745 Dysosmarol 4-[(2R,3S,4S)-4-[(S)-hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol CHEMBL376657 16109834 ZINC000014435949 36075 NPC287745 C20H24O7 376.15 -2.7887 2.89 0.666 3 4 108.61 12 3 27 0 InChI=1S/C20H24O7/c1-25-14-6-12(5-13(22)8-14)19(24)16-10-27-20(15(16)9-21)11-3-4-17(23)18(7-11)26-2/h3-8,15-16,19-24H,9-10H2,1-2H3/t15-,16-,19-,20+/m1/s1 PMLAAAIZDRPWMW-SMOSDQRPSA-N COc1cc(O)cc(c1)[C@H]([C@@H]1CO[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O)O NPC58616 E1501 benzyl acetate CHEMBL1233714 8785 UNPD118698 35255 NPC58616 C9H10O2 150.07 -0.0696 2.23 3.149 2 0 26.3 4 1 11 0 InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 QUKGYYKBILRGFE-UHFFFAOYSA-N CC(=O)OCc1ccccc1 NPC41845 E181 CHEMBL1159467 46905123 23062 NPC41845 C48H32O32 1120.09 -5.994 3.22 3.13 32 17 537.24 23 10 80 2 InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)47(70,71)48(72)26(13)25-11(44(68)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)12-6-20(74-35-14(40(63)64)5-18(52)29(57)34(35)62)31(59)33(61)24(12)23-10(43(67)77-38)3-17(51)28(56)32(23)60/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/t21-,26?,36-,38+,39-,46+,48?/m1/s1 AFGJEKPFFJLISF-XXZGJZCYSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1C1C(=CC(=O)C(C1(O5)O)(O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O NPC187993 E309 (2R)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol CHEMBL1451395 92094 UNPD32450 NPC187993 C27H46O2 402.35 2.0095 4.21 10.714 0 1 29.46 19 2 29 2 InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 GZIFEOYASATJEH-VHFRWLAGSA-N C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)CCC[C@@H](CCCC(C)C)C NPC220935 E565 4-ethoxy-6-methoxy-2-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol CHEMBL456854 44559488 UNPD26796 NPC220935 C24H36O4 388.26 -0.1279 3.66 7.463 0 2 58.92 19 1 28 2 InChI=1S/C24H36O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(25)21(27-3)19-22(24(20)26)28-5-2/h4,7-8,10-11,19,25-26H,1,5-6,9,12-18H2,2-3H3/b8-7-,11-10- SUAPARZKDSPGMY-NQLNTKRDSA-N C=CC/C=C\C/C=C\CCCCCCCc1c(O)c(OC)cc(c1O)OCC NPC33415 E968 (2S,3R)-butane-1,2,3,4-tetrol CHEMBL349605 222285 UNPD26782 27676 NPC33415 C4H10O4 122.06 -1.9188 1.46 -2.552 4 4 80.92 7 0 8 0 InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ UNXHWFMMPAWVPI-ZXZARUISSA-N OC[C@H]([C@H](CO)O)O NPC16935 Ebenfuran I 4-(5-hydroxy-6-methoxy-1-benzofuran-2-yl)benzene-1,3-diol CHEMBL523477 10265236 UNPD57897 NPC16935 C15H12O5 272.07 -1.5868 2.56 1.451 0 3 83.06 6 3 20 0 InChI=1S/C15H12O5/c1-19-15-7-13-8(4-12(15)18)5-14(20-13)10-3-2-9(16)6-11(10)17/h2-7,16-18H,1H3 KJOUKFLQGCLIOG-UHFFFAOYSA-N COc1cc2oc(cc2cc1O)c1ccc(cc1O)O NPC67654 Ebenfuran Ii 2-(2,4-dihydroxyphenyl)-4-hydroxy-6-methoxy-1-benzofuran-3-carbaldehyde CHEMBL491705 10266789 UNPD46573 NPC67654 C16H12O6 300.06 -1.7792 2.56 1.102 1 3 100.13 7 3 22 0 InChI=1S/C16H12O6/c1-21-9-5-13(20)15-11(7-17)16(22-14(15)6-9)10-3-2-8(18)4-12(10)19/h2-7,18-20H,1H3 MYAHOBWCBIQQLV-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c2C=O)c1ccc(cc1O)O NPC247677 Ebenfuran Iii 2-(2,4-dihydroxyphenyl)-4-hydroxy-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde CHEMBL579049 10090417 UNPD148525 NPC247677 C21H20O6 368.13 0.0982 3.11 2.572 1 3 100.13 11 3 27 0 InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)25)15(10-22)21(27-18)13-7-5-12(23)8-16(13)24/h4-5,7-10,23-25H,6H2,1-3H3 PXSWSGDFRGTMGP-UHFFFAOYSA-N O=Cc1c(oc2c1c(O)c(c(c2)OC)CC=C(C)C)c1ccc(cc1O)O NPC160015 Ebenfuran Iv 4-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-6-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-3-carbaldehyde CHEMBL578015 25157566 UNPD135446 NPC160015 C22H22O6 382.14 0.5067 3.22 3.091 1 2 89.13 12 3 28 0 InChI=1S/C22H22O6/c1-12(2)5-7-14-18(27-4)10-19-20(21(14)25)16(11-23)22(28-19)15-8-6-13(24)9-17(15)26-3/h5-6,8-11,24-25H,7H2,1-4H3 SQWIGJZIQFBGQM-UHFFFAOYSA-N O=Cc1c(oc2c1c(O)c(c(c2)OC)CC=C(C)C)c1ccc(cc1OC)O NPC296957 Ebenfuran Vi 4-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-(3-hydroxy-3-methylbutyl)-6-methoxy-1-benzofuran-3-carbaldehyde CHEMBL578016 25157567 UNPD68150 NPC296957 C22H24O7 400.15 -0.9189 3.11 2.194 2 3 109.36 14 3 29 0 InChI=1S/C22H24O7/c1-22(2,26)8-7-13-17(28-4)10-18-19(20(13)25)15(11-23)21(29-18)14-6-5-12(24)9-16(14)27-3/h5-6,9-11,24-26H,7-8H2,1-4H3 DVCUSBGWKAJHOB-UHFFFAOYSA-N O=Cc1c(oc2c1c(O)c(c(c2)OC)CCC(O)(C)C)c1ccc(cc1OC)O NPC476350 Ebenfuran Viii 4,6-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-5-(2-hydroxy-3-methylbut-3-enyl)-1-benzofuran-3-carbaldehyde CHEMBL574555 45481959 NPC476350 C21H20O7 384.12 -1.0736 3 1.009 2 4 120.36 12 3 28 0 InChI=1S/C21H20O7/c1-10(2)15(24)7-13-16(25)8-18-19(20(13)26)14(9-22)21(28-18)12-5-4-11(23)6-17(12)27-3/h4-6,8-9,15,23-26H,1,7H2,2-3H3 ONCAJIQSAVIIRM-UHFFFAOYSA-N O=Cc1c(oc2c1c(O)c(c(c2)O)CC(C(=C)C)O)c1ccc(cc1OC)O NPC471795 Ebractenoid A (3aR,6aR,8R,10aS)-8-ethenyl-10a-(hydroxymethyl)-4,4,8-trimethyl-5,6,6a,7,9,10-hexahydro-3aH-benzo[6,7]cyclohepta[4,6-c]furan-2-one CHEMBL3234212 90670335 NPC471795 C19H28O3 304.2 1.5573 3.22 4.004 3 1 46.53 6 3 22 0 InChI=1S/C19H28O3/c1-5-18(4)8-9-19(12-20)13(11-18)6-7-17(2,3)16-14(19)10-15(21)22-16/h5,10,13,16,20H,1,6-9,11-12H2,2-4H3/t13-,16+,18-,19+/m1/s1 NIKHROFAFUSZHD-HQJJXPTPSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CCC([C@@H]1C2=CC(=O)O1)(C)C)CO NPC471796 Ebractenoid B (3aR,6S,6aR,8R,10aR)-8-ethenyl-6-hydroxy-4,4,8,10a-tetramethyl-5,6,6a,7,9,10-hexahydro-3aH-benzo[6,7]cyclohepta[4,6-c]furan-2-one CHEMBL3234213 90670336 NPC471796 C19H28O3 304.2 1.8817 3.22 4.106 3 1 46.53 6 3 22 0 InChI=1S/C19H28O3/c1-6-18(4)7-8-19(5)12-9-15(21)22-16(12)17(2,3)11-14(20)13(19)10-18/h6,9,13-14,16,20H,1,7-8,10-11H2,2-5H3/t13-,14-,16-,18+,19-/m0/s1 IJNNVZQLPKGNLI-FUUSMOTLSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)[C@@H](O)CC([C@@H]1C2=CC(=O)O1)(C)C)C NPC471798 Ebractenoid D (2S,4bR,7R,8aR,9S,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,9-diol CHEMBL3234215 90670338 NPC471798 C20H32O2 304.24 1.9371 3.44 4.02 2 2 40.46 7 3 22 0 InChI=1S/C20H32O2/c1-6-19(4)9-10-20(5)13-7-8-17(22)18(2,3)14(13)11-16(21)15(20)12-19/h6-7,14-17,21-22H,1,8-12H2,2-5H3/t14-,15+,16+,17+,19-,20+/m1/s1 IKYRTDCRZLGSRA-JRNUACSKSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)[C@@H](O)C[C@@H]1C2=CC[C@@H](C1(C)C)O)C NPC16030 Ebractenoid F (4bR,7R,8aR)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3-diol CHEMBL3234204 72793015 UNPD221637 NPC16030 C19H26O2 286.19 1.4312 3.33 6.394 0 2 40.46 6 3 21 1 InChI=1S/C19H26O2/c1-5-18(3)8-9-19(4)13(11-18)6-7-14-12(2)17(21)16(20)10-15(14)19/h5,10,13,20-21H,1,6-9,11H2,2-4H3/t13-,18-,19-/m1/s1 MKKOUGDVRDZEMO-UPRAQXHNSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CCc1c2cc(O)c(c1C)O)C NPC471794 Ebractenoid G (4bR,7R,8aR,9S)-7-ethenyl-1,4b,7-trimethyl-5,6,8,8a,9,10-hexahydrophenanthrene-2,3,9-triol CHEMBL3234211 90670334 NPC471794 C19H26O3 302.19 0.6649 3.22 4.309 1 3 60.69 7 3 22 0 InChI=1S/C19H26O3/c1-5-18(3)6-7-19(4)13-9-16(21)17(22)11(2)12(13)8-15(20)14(19)10-18/h5,9,14-15,20-22H,1,6-8,10H2,2-4H3/t14-,15-,18+,19-/m0/s1 WRBYHCXJVBWVFG-SAKMYQHLSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)[C@@H](O)Cc1c2cc(O)c(c1C)O)C NPC471793 Ebractenoid H (1S,4aS,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one CHEMBL3234210 90670333 NPC471793 C20H30O3 318.22 1.0443 3.33 3.733 3 2 57.53 7 3 23 0 InChI=1S/C20H30O3/c1-5-17(2)10-11-19(4)14(12-17)6-7-15-18(3,13-21)16(22)8-9-20(15,19)23/h5,8-9,14-15,21,23H,1,6-7,10-13H2,2-4H3/t14-,15+,17-,18-,19-,20+/m1/s1 DMNRNXPOMWACEA-NPYRMBCDSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1[C@@]2(O)C=CC(=O)[C@]1(C)CO)C NPC150531 Ecdysone (2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one CHEMBL549300 19212 ZINC000004228274 39994 NPC150531 C27H44O6 464.31 -0.7591 3.77 1.959 6 5 118.22 15 4 33 0 InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 UPEZCKBFRMILAV-JMZLNJERSA-N O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)C)CCC(O)(C)C NPC175214 Echinacoside [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL393090 44429857 23179 NPC175214 C35H46O20 786.26 -6.0447 3.11 -1.31 16 12 324.44 27 5 55 3 InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22-,24-,25+,26+,27-,28+,29+,30-,31-,32-,33+,34-,35-/m1/s1 FSBUXLDOLNLABB-ZBMJVRRDSA-N OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC247779 Echinatin (E)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL141530 6442675 ZINC000004252572 6684 NPC247779 C16H14O4 270.09 -0.8751 2.78 2.643 1 2 66.76 7 2 20 0 InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+ QJKMIJNRNRLQSS-WEVVVXLNSA-N COc1cc(O)ccc1/C=C/C(=O)c1ccc(cc1)O NPC210597 Echinoisoflavanone 3-[2,4-dimethoxy-3-(3-methylbut-2-en-2-yl)phenyl]-3,5,7-trihydroxy-2H-chromen-4-one CHEMBL565053 45270698 6689 NPC210597 C22H24O7 400.15 -0.1731 3.11 1.616 2 3 105.45 12 3 29 0 InChI=1S/C22H24O7/c1-11(2)12(3)18-16(27-4)7-6-14(20(18)28-5)22(26)10-29-17-9-13(23)8-15(24)19(17)21(22)25/h6-9,23-24,26H,10H2,1-5H3 VNIXCOZHVDVADB-UHFFFAOYSA-N COc1ccc(c(c1C(=C(C)C)C)OC)C1(O)COc2c(C1=O)c(O)cc(c2)O NPC327269 Echrenone B10 4-hydroxy-6-(4-hydroxyphenyl)-2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-5-one CHEMBL2159049 195652 NPC327269 C25H26O6 422.17 0.2818 3.55 3.543 2 3 96.22 11 4 31 0 InChI=1S/C25H26O6/c1-13(2)5-10-16-23-17(11-19(31-23)25(3,4)29)21(27)20-22(28)18(12-30-24(16)20)14-6-8-15(26)9-7-14/h5-9,12,19,26-27,29H,10-11H2,1-4H3 LKFQSODZCVNSSG-UHFFFAOYSA-N CC(=CCc1c2OC(Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)C(O)(C)C)C NPC475419 Echujin 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL505275 44566920 NPC475419 C42H66O17 842.43 -4.142 4.21 1.326 17 8 252.75 22 8 59 2 InChI=1S/C42H66O17/c1-19-37(59-39-36(50)34(48)32(46)28(58-39)18-54-38-35(49)33(47)31(45)27(16-43)57-38)26(52-4)15-30(55-19)56-22-7-10-40(2)21(14-22)5-6-25-24(40)8-11-41(3)23(9-12-42(25,41)51)20-13-29(44)53-17-20/h13,19,21-28,30-39,43,45-51H,5-12,14-18H2,1-4H3/t19-,21-,22+,23-,24+,25-,26-,27-,28-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42+/m1/s1 ITKDSJDYFJAVTJ-AVQXZIHCSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C NPC214289 Eckol 4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol CHEMBL471187 145937 ZINC000006091359 6699 NPC214289 C18H12O9 372.05 -3.2241 2.45 -0.114 0 6 149.07 8 4 27 1 InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H PCZZRBGISTUIOA-UHFFFAOYSA-N Oc1cc(O)cc(c1)Oc1c(O)cc(c2c1Oc1c(O)cc(cc1O2)O)O NPC281558 Edgeworin 7-hydroxy-3-(2-oxochromen-7-yl)oxychromen-2-one CHEMBL259025 10925304 UNPD86475 NPC281558 C18H10O6 322.05 -0.4145 2.78 3.803 2 1 82.06 3 4 24 0 InChI=1S/C18H10O6/c19-12-4-1-11-7-16(18(21)24-14(11)8-12)22-13-5-2-10-3-6-17(20)23-15(10)9-13/h1-9,19H WNLKKLCKMRDNHF-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c(c2)Oc1ccc2c(c1)oc(=O)cc2 NPC42591 Edulitine 4,8-dimethoxy-1H-quinolin-2-one CHEMBL256497 826073 UNPD53294 NPC42591 C11H11NO3 205.07 -0.5639 2.23 1.466 1 1 51.58 5 2 15 0 InChI=1S/C11H11NO3/c1-14-8-5-3-4-7-9(15-2)6-10(13)12-11(7)8/h3-6H,1-2H3,(H,12,13) HPPSTURWGYFXQN-UHFFFAOYSA-N COc1cccc2c1nc(O)cc2OC NPC63841 Effusanin B CHEMBL1641880 53323113 ZINC000102780157 6710 NPC63841 C22H30O6 390.2 -0.7635 3.22 2.229 6 2 93.06 7 3 28 0 InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14+,15+,16-,18+,20-,21+,22+/m1/s1 TZECSBJPAFKEQJ-KHLAQJFASA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@@]([C@H]2O)([C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O)(C)C NPC137104 Effusanin D CHEMBL521396 44585547 ZINC000042887943 NPC137104 C24H32O8 448.21 -1.4751 3.22 1.415 8 2 119.36 10 3 32 0 InChI=1S/C24H32O8/c1-12-15-5-6-16-22-11-31-24(29,23(16,9-15)19(12)27)20(28)18(22)21(4,10-30-13(2)25)8-7-17(22)32-14(3)26/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17+,18-,20+,21+,22-,23+,24-/m1/s1 IYWHJYKWKCMAGI-LTDHTRFUSA-N CC(=O)O[C@H]1CC[C@@]([C@@H]2[C@]31CO[C@]([C@H]2O)([C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O)(C)COC(=O)C NPC95716 Effusol 5-ethenyl-1-methyl-9,10-dihydrophenanthrene-2,7-diol CHEMBL205119 100801 ZINC000001588038 NPC95716 C17H16O2 252.12 0.5537 3.11 4.566 0 2 40.46 4 3 19 0 InChI=1S/C17H16O2/c1-3-11-8-13(18)9-12-4-5-14-10(2)16(19)7-6-15(14)17(11)12/h3,6-9,18-19H,1,4-5H2,2H3 GEXAPRXWKRZPCK-UHFFFAOYSA-N C=Cc1cc(O)cc2c1c1ccc(c(c1CC2)C)O NPC99968 Egonol 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propan-1-ol CHEMBL470981 485186 ZINC000006483721 10664 NPC99968 C19H18O5 326.12 -1.1829 3 3.075 1 1 61.06 7 4 24 0 InChI=1S/C19H18O5/c1-21-18-8-12(3-2-6-20)7-14-10-16(24-19(14)18)13-4-5-15-17(9-13)23-11-22-15/h4-5,7-10,20H,2-3,6,11H2,1H3 VOLZBKQSLGCZGC-UHFFFAOYSA-N OCCCc1cc2cc(oc2c(c1)OC)c1ccc2c(c1)OCO2 NPC296540 Egonol Oleate 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (Z)-octadec-9-enoate CHEMBL1834808 56659293 UNPD198905 NPC296540 C37H50O6 590.36 -2.9166 4.87 12.087 2 0 67.13 24 4 43 2 InChI=1S/C37H50O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36(38)40-23-18-19-29-24-31-27-33(43-37(31)35(25-29)39-2)30-21-22-32-34(26-30)42-28-41-32/h10-11,21-22,24-27H,3-9,12-20,23,28H2,1-2H3/b11-10- GVZWPCDBHBSBHJ-KHPPLWFESA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCCCc1cc(OC)c2c(c1)cc(o2)c1ccc2c(c1)OCO2 NPC309335 Egonol-9(Z),12(Z)Linoleate 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate CHEMBL1834806 56598866 UNPD204089 NPC309335 C37H48O6 588.35 -1.5224 4.87 11.76 2 0 67.13 23 4 43 2 InChI=1S/C37H48O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-36(38)40-23-18-19-29-24-31-27-33(43-37(31)35(25-29)39-2)30-21-22-32-34(26-30)42-28-41-32/h7-8,10-11,21-22,24-27H,3-6,9,12-20,23,28H2,1-2H3/b8-7-,11-10- NHCDDUNWYVJRPS-NQLNTKRDSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1cc(OC)c2c(c1)cc(o2)c1ccc2c(c1)OCO2 NPC297322 Elaeocarpenine [(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone CHEMBL608815 16747727 UNPD156132 NPC297322 C16H19NO2 257.14 -0.6879 2.89 2.835 2 1 40.54 4 3 19 0 InChI=1S/C16H19NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,5-6,8,13,18H,3-4,7,9-10H2,1H3/t13-/m1/s1 KNSLYJICIDVPEX-CYBMUJFWSA-N Cc1cccc(c1C(=O)C1=CCCN2[C@@H]1CCC2)O NPC264336 Elaeodendroside V 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL501316 42636949 UNPD121944 NPC264336 C35H54O16 730.34 -5.3224 3.55 -1.744 16 10 265.52 19 7 51 2 InChI=1S/C35H54O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,15,17-21,23-31,36-38,40-46H,3-8,10-14H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+/m1/s1 YPZVRDVFGRFZHP-PCUDRXQQSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)[C@@H]([C@@H]([C@@H]1O)O)O NPC59288 Elaeodendroside W (3S,5S,8R,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde CHEMBL509894 42636955 UNPD73859 NPC59288 C35H52O16 728.33 -5.0661 3.55 -1.637 16 9 262.36 18 7 51 2 InChI=1S/C35H52O16/c1-15-29(51-31-27(43)25(41)24(40)21(12-36)50-31)26(42)28(44)30(48-15)49-17-3-6-33(14-37)23-19(4-7-34(33,45)10-17)35(46)8-5-18(16-9-22(39)47-13-16)32(35,2)11-20(23)38/h9,14-15,17-21,23-31,36,38,40-46H,3-8,10-13H2,1-2H3/t15-,17+,18-,19-,20-,21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33+,34+,35+/m1/s1 XPFIWTDYADXSKF-PCUDRXQQSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@@H]([C@@H]1O)O)O NPC31330 Elatol (3S,4R,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol CHEMBL464203 479931 ZINC000005459312 NPC31330 C15H22BrClO 332.05 3.1753 2.78 3.041 1 1 20.23 6 2 18 0 InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h12-13,18H,2,5-8H2,1,3-4H3/t12-,13-,15+/m0/s1 HZKGRCIKQBHSNA-KCQAQPDRSA-N O[C@H]1CC(=C)[C@@]2(C([C@H]1Br)(C)C)CCC(=C(C2)Cl)C NPC149184 Elcosanoic Acid icosanoic acid CHEMBL1173381 10467 ZINC000006920376 32455 NPC149184 C20H40O2 312.3 -5.0497 3.44 9.846 2 1 37.3 20 0 22 2 InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) VKOBVWXKNCXXDE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)O NPC119949 Elemicin 4-methoxy-6-prop-2-enyl-1,3-benzodioxole CHEMBL481044 4276 ZINC000000403089 40339 NPC119949 C11H12O3 192.08 0.6742 2.34 2.486 0 0 27.69 4 2 14 0 InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3 BNWJOHGLIBDBOB-UHFFFAOYSA-N C=CCc1cc(OC)c2c(c1)OCO2 NPC178134 Ellagic Acid CHEMBL6246 5281855 UNPD132708 35932 NPC178134 C14H6O8 302.01 -2.0234 2.12 -0.046 2 4 133.52 4 4 22 0 InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H AFSDNFLWKVMVRB-UHFFFAOYSA-N Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O NPC181778 Ellagic Acid 4-O-Xylopyranoside CHEMBL1939391 5487461 UNPD93840 NPC181778 C19H14O12 434.05 -3.2596 2.23 -1.34 6 6 192.44 8 5 31 1 InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1 KNURQRIPZJJYQO-PJIMMEPBSA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O NPC55949 Elliptinone 5-hydroxy-6-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione CHEMBL2023568 146680 UNPD145988 38717 NPC55949 C22H14O6 374.08 -0.3608 3.22 0.68 4 2 108.74 5 4 28 0 InChI=1S/C22H14O6/c1-9-7-15(23)17-13(19(9)25)5-3-11(21(17)27)12-4-6-14-18(22(12)28)16(24)8-10(2)20(14)26/h3-8,27-28H,1-2H3 TXVAHWOABLOYCD-UHFFFAOYSA-N O=C1C=C(C)C(=O)c2c1c(O)c(cc2)c1ccc2c(c1O)C(=O)C=C(C2=O)C NPC143168 Embelin 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione CHEMBL221137 3218 ZINC000001531764 6766 NPC143168 C17H26O4 294.18 -3.4988 2.89 6.234 4 2 74.6 13 1 21 1 InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 IRSFLDGTOHBADP-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O NPC187022 Emetine (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine CHEMBL50588 10219 ZINC000003830747 NPC187022 C29H40N2O4 480.3 -0.5069 3.99 4.161 2 1 52.19 12 5 35 0 InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 AUVVAXYIELKVAI-CKBKHPSWSA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC NPC97525 Emindole Sb CHEMBL1257246 9887568 UNPD104562 NPC97525 C28H39NO 405.3 1.9295 4.32 8.029 2 2 36.02 9 5 30 1 InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1 XOLHQUYGSUGTQA-DFGZTGKASA-N CC(=CCC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C)C NPC290550 Emodic Acid 4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid CHEMBL290914 361510 ZINC000003977762 NPC290550 C15H8O7 300.03 -2.1483 2.34 -0.422 4 4 132.13 5 3 22 0 InChI=1S/C15H8O7/c16-6-3-8-12(10(18)4-6)14(20)11-7(13(8)19)1-5(15(21)22)2-9(11)17/h1-4,16-18H,(H,21,22) ZJXVNNSMRGTDBI-UHFFFAOYSA-N Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C(=O)O NPC254847 Emodin 1,3,8-trihydroxy-6-methylanthracene-9,10-dione CHEMBL289277 3220 ZINC000003824868 39377 NPC254847 C15H10O5 270.05 -1.2665 2.56 0.664 2 3 94.83 4 3 20 0 InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 RHMXXJGYXNZAPX-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O NPC267205 Emodin Anthrone 1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one CHEMBL122192 122635 UNPD75691 6776 NPC267205 C15H12O4 256.07 -0.5465 2.67 1.793 1 3 77.76 4 3 19 0 InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3 LAJSXCAVRQXZIO-UHFFFAOYSA-N Cc1cc2Cc3cc(O)cc(c3C(=O)c2c(c1)O)O NPC473466 Emodin Triacetate (4,5-diacetyloxy-7-methyl-9,10-dioxoanthracen-2-yl) acetate CHEMBL44247 343129 NPC473466 C21H16O8 396.08 -0.1292 2.89 2.884 5 0 113.04 10 3 29 0 InChI=1S/C21H16O8/c1-9-5-14-18(16(6-9)28-11(3)23)21(26)19-15(20(14)25)7-13(27-10(2)22)8-17(19)29-12(4)24/h5-8H,1-4H3 RVPRUQJQDGWKRY-UHFFFAOYSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)C(=O)c1c(C2=O)c(OC(=O)C)cc(c1)C NPC205316 Emoroidocarpan CHEMBL1224761 46939886 ZINC000015151187 NPC205316 C21H18O5 350.12 0.056 3.22 2.722 0 0 46.15 2 6 26 0 InChI=1S/C21H18O5/c1-10(2)15-4-11-3-13-17(6-16(11)25-15)22-8-14-12-5-19-20(24-9-23-19)7-18(12)26-21(13)14/h3,5-7,14-15,21H,1,4,8-9H2,2H3/t14-,15+,21-/m0/s1 JDLWWTGCAJYSSZ-ZSDSOXJFSA-N CC(=C)[C@H]1Cc2c(O1)cc1c(c2)[C@@H]2Oc3c([C@@H]2CO1)cc1c(c3)OCO1 NPC73995 Encelin (3aR,4aR,8aS,9aR)-8a-methyl-3,5-dimethylidene-4,4a,9,9a-tetrahydro-3aH-benzo[f][1]benzofuran-2,6-dione CHEMBL512400 72540 ZINC000004098063 NPC73995 C15H16O3 244.11 0.9396 2.78 1.359 3 0 43.37 1 3 18 0 InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-11,13H,1-2,6-7H2,3H3/t10-,11+,13-,15-/m1/s1 LXMUZMFQJGRVFW-NDPMZMCLSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)C=CC(=O)C1=C NPC275150 Endiandramide A CHEMBL1821987 54669853 UNPD203149 NPC275150 C26H31NO3 405.23 0.095 3.88 6.539 2 1 51.05 8 6 30 1 InChI=1S/C26H31NO3/c1-14(2)12-27-26(28)19-5-4-16-11-21-20(18-7-6-17(19)24(16)25(18)21)9-15-3-8-22-23(10-15)30-13-29-22/h3-8,10,14,16-21,24-25H,9,11-13H2,1-2H3,(H,27,28)/t16-,17+,18-,19-,20-,21+,24-,25-/m1/s1 VJYDYOYYSFAXSI-DLGBIPEUSA-N CC(CN=C([C@@H]1C=C[C@H]2[C@@H]3[C@H]1C=C[C@H]1[C@@H]3[C@@H](C2)[C@@H]1Cc1ccc2c(c1)OCO2)O)C NPC160380 Endiandrin A 4-[(1R,2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenol CHEMBL228274 16756780 UNPD196937 NPC160380 C20H24O4 328.17 -1.0192 3.22 4.776 0 2 58.92 10 3 24 0 InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20-/m0/s1 QDBUCXMBHJMGCN-HIGYNYDNSA-N COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@@H]([C@H]1c1ccc(c(c1)OC)O)C NPC38996 Endiandrin B 4-[(1R,2S,3R,4S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dimethylcyclobutyl]-2-methoxyphenol CHEMBL517222 25242508 UNPD112215 NPC38996 C20H24O4 328.17 -1.0192 3.22 4.776 0 2 58.92 10 3 24 0 InChI=1S/C20H24O4/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+ QDBUCXMBHJMGCN-JARDSOJUSA-N COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H]([C@@H]1c1ccc(c(c1)OC)O)C NPC84281 Endo-Atropine [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate CHEMBL2449003 154417 ZINC000000000056 NPC84281 C17H23NO3 289.17 -1.8722 2.89 3.538 4 1 49.77 7 3 21 0 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1 RKUNBYITZUJHSG-VFSICIBPSA-N OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C NPC61071 Enemin CHEMBL453801 352542 ZINC000004097892 6803 NPC61071 C20H26O6 362.17 -0.627 3 1.117 6 2 93.06 4 5 26 0 InChI=1S/C20H26O6/c1-9-10-4-5-11-19(7-10,15(9)22)17(24)26-13-6-12(21)18(2,3)14-16(23)25-8-20(11,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16-,19+,20-/m1/s1 MQOJPNKACWKUGI-CDKPERABSA-N O[C@@H]1OC[C@]23[C@H]1C(C)(C)[C@H](C[C@@H]2OC(=O)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O NPC264477 Enhydrin CHEMBL206765 44409570 ZINC000101040780 6801 NPC264477 C23H28O10 464.17 0.5373 2.89 0.946 10 0 130.26 12 4 33 0 InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14+,15-,16-,17-,18+,22+,23-/m0/s1 VCBNPTWPJQLHQN-ZRVFLOPNSA-N COC(=O)/C/1=C/CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)[C@@]1(C)O[C@H]1C)C(=C)C(=O)O2 NPC212866 Enniatin B (3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone CHEMBL469036 164754 ZINC000049852136 NPC212866 C33H57N3O9 639.41 0.624 3.77 4.137 12 0 139.83 21 1 45 1 InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 MIZMDSVSLSIMSC-VYLWARHZSA-N CC([C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@H](OC(=O)[C@@H](N(C1=O)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C NPC233455 Enoxolone (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid CHEMBL230006 10114 UNPD84059 23092 NPC233455 C30H46O4 470.34 1.6831 4.32 6.745 4 2 74.6 10 5 34 1 InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 MPDGHEJMBKOTSU-YKLVYJNSSA-N O=C1C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O NPC475184 Ent-Naringeninyl-(I-3Alpha,Ii-8)-4'-O-Methylnaringenin (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-[(2R,3R)-4,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]-2,3-dihydrochromen-4-one CHEMBL500482 44575248 NPC475184 C31H26O10 558.15 -3.8081 3.77 1.709 2 6 166.14 11 6 41 1 InChI=1S/C31H26O10/c1-39-18-8-4-14(5-9-18)23-13-22(37)25-20(35)12-21(36)27(31(25)40-23)28-29(38)26-19(34)10-17(33)11-24(26)41-30(28)15-2-6-16(32)7-3-15/h2-12,23,28-30,32-36,38H,13H2,1H3/t23-,28+,29?,30-/m0/s1 XNZXBSSGLCCBPV-FEVFIROASA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(c(cc2O)O)[C@H]1[C@@H](Oc2c(C1O)c(O)cc(c2)O)c1ccc(cc1)O NPC69029 Ephemeranthol A 6,7-dimethoxy-9,10-dihydrophenanthrene-2,5-diol CHEMBL400926 44445444 UNPD126353 27257 NPC69029 C16H16O4 272.1 -0.8994 2.78 2.252 0 2 58.92 6 3 20 0 InChI=1S/C16H16O4/c1-19-13-8-10-4-3-9-7-11(17)5-6-12(9)14(10)15(18)16(13)20-2/h5-8,17-18H,3-4H2,1-2H3 AUIUZJOPXKYLOS-UHFFFAOYSA-N COc1c(OC)cc2c(c1O)c1ccc(cc1CC2)O NPC164947 Ephemeranthoquinone 7-hydroxy-2-methoxy-9,10-dihydrophenanthrene-1,4-dione CHEMBL472431 10038025 UNPD27348 NPC164947 C15H12O4 256.07 -0.924 2.67 1.402 3 1 63.6 3 3 19 0 InChI=1S/C15H12O4/c1-19-13-7-12(17)14-10-5-3-9(16)6-8(10)2-4-11(14)15(13)18/h3,5-7,16H,2,4H2,1H3 SBMILRCXQPFDME-UHFFFAOYSA-N COC1=CC(=O)C2=C(C1=O)CCc1c2ccc(c1)O NPC160697 Epheneranthol C 4-methoxy-9,10-dihydrophenanthrene-2,3,5-triol CHEMBL1085501 46871898 UNPD31215 27256 NPC160697 C15H14O4 258.09 -1.3079 2.67 2.373 0 3 69.92 5 3 19 0 InChI=1S/C15H14O4/c1-19-15-13-9(7-11(17)14(15)18)6-5-8-3-2-4-10(16)12(8)13/h2-4,7,16-18H,5-6H2,1H3 LOICISWPCCICIA-UHFFFAOYSA-N COc1c2c(CCc3c2c(O)ccc3)cc(c1O)O NPC278552 Epiafzelechin (2R,3R)(-) (2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL159303 443639 UNPD130292 25807 NPC278552 C15H14O5 274.08 -2.0337 2.56 0.94 1 4 90.15 5 3 20 0 InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1 RSYUFYQTACJFML-UKRRQHHQSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O NPC79375 Epicalyxin F (E)-1-[2,4-dihydroxy-3-[(2R,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL451268 44559998 ZINC000044352188 3015 NPC79375 C35H34O8 582.23 -2.5314 4.43 6.182 2 5 136.68 15 5 43 1 InChI=1S/C35H34O8/c1-42-32-20-30(40)33(35(41)34(32)29(39)17-7-22-4-12-26(37)13-5-22)24-18-28(16-6-21-2-10-25(36)11-3-21)43-31(19-24)23-8-14-27(38)15-9-23/h2-5,7-15,17,20,24,28,31,36-38,40-41H,6,16,18-19H2,1H3/b17-7+/t24-,28+,31-/m1/s1 LPRJKEYEZOKENY-KBYRMXMQSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)[C@@H]1C[C@H](CCc2ccc(cc2)O)O[C@H](C1)c1ccc(cc1)O NPC226462 Epicalyxin I (E)-1-[(2S,4S,4aS,5S,10bR)-10-hydroxy-4,5-bis(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]chromen-7-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL503028 11765182 ZINC000049888990 6845 NPC226462 C42H38O9 686.25 -3.0258 5.09 7.285 2 5 145.91 15 7 51 1 InChI=1S/C42H38O9/c1-49-36-23-35(48)37-33-22-32(20-6-24-2-12-28(43)13-3-24)50-40(26-8-16-30(45)17-9-26)38(33)41(27-10-18-31(46)19-11-27)51-42(37)39(36)34(47)21-7-25-4-14-29(44)15-5-25/h2-5,7-19,21,23,32-33,38,40-41,43-46,48H,6,20,22H2,1H3/b21-7+/t32-,33-,38-,40+,41+/m0/s1 UJEBJUQQVRWYAG-VACWHKBWSA-N COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(cc1)O)O[C@@H]([C@H]1[C@H]2C[C@H](CCc2ccc(cc2)O)O[C@@H]1c1ccc(cc1)O)c1ccc(cc1)O NPC160512 Epicatechin Gallate [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL36327 107905 UNPD36210 25803 NPC160512 C22H18O10 442.09 -3.5057 2.78 1.228 2 7 177.14 11 4 32 1 InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1 LSHVYAFMTMFKBA-TZIWHRDSSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O NPC224941 Epicatechin Pentaacetate [(2R,3R)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate CHEMBL2408677 5317058 ZINC000004164613 25802 NPC224941 C25H24O11 500.13 -0.5985 3 3.677 6 0 140.73 16 3 36 1 InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25-/m1/s1 BKYWAYNSDFXIPL-JWQCQUIFSA-N CC(=O)Oc1cc2O[C@H](c3ccc(c(c3)OC(=O)C)OC(=O)C)[C@@H](Cc2c(c1)OC(=O)C)OC(=O)C NPC226809 Epicatechin-(4Beta-8)-Epicatechin-(4Beta-6)-Epicatechin (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL592329 14237653 UNPD78927 NPC226809 C45H38O18 866.21 -7.8686 4.43 -0.076 3 15 331.14 20 9 63 1 InChI=1S/C45H38O18/c46-18-10-26(53)33-32(11-18)62-43(16-2-5-21(48)24(51)8-16)40(59)37(33)35-27(54)13-28(55)36-38(41(60)44(63-45(35)36)17-3-6-22(49)25(52)9-17)34-29(56)14-31-19(39(34)58)12-30(57)42(61-31)15-1-4-20(47)23(50)7-15/h1-11,13-14,30,37-38,40-44,46-60H,12H2/t30-,37-,38+,40-,41-,42-,43-,44-/m1/s1 PBYRKMXDROOXMU-KCXYZFMFSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O NPC183374 Epiceanothic Acid CHEMBL1644817 23631167 UNPD228337 34925 NPC183374 C30H46O5 486.33 2.1906 4.21 8.319 5 3 94.83 12 5 35 1 InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22-,23-,27+,28+,29-,30-/m0/s1 WLCHQSHZHFLMJH-JCYSKKLGSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](C(=O)O)[C@@H](C1(C)C)O)C(=O)O NPC28542 Epicoccin G CHEMBL1079829 44614134 UNPD187678 NPC28542 C20H26N2O6S2 454.12 -1.7782 2.56 -2.104 8 2 165.82 6 5 30 0 InChI=1S/C20H26N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h9-10,13-16,25-26H,3-8H2,1-2H3/t9-,10-,13-,14-,15-,16-,19+,20+/m0/s1 FZVZQZDYZWKKHU-RIJSRGPQSA-N CS[C@@]12C[C@@H]3[C@H](N1C(=O)[C@]1(N(C2=O)[C@@H]2[C@@H](O)CCC(=O)[C@@H]2C1)SC)[C@@H](O)CCC3=O NPC211848 Epicoccin M CHEMBL1173739 46873060 UNPD54723 NPC211848 C19H22N2O6S3 470.06 -1.0523 2.34 -2.608 8 2 191.12 4 6 30 0 InChI=1S/C19H22N2O6S3/c1-28-18-5-7-9(22)2-3-10(23)13(7)20(18)17(27)19-6-8-11(24)4-12(29-30-19)15(25)14(8)21(19)16(18)26/h7-8,10,12-15,23,25H,2-6H2,1H3/t7-,8-,10-,12+,13-,14-,15-,18+,19+/m0/s1 IZVLOMZFKBEMKA-FVCPCXLRSA-N CS[C@@]12C[C@@H]3[C@H](N1C(=O)[C@]14N(C2=O)[C@H]2[C@@H](C4)C(=O)C[C@H]([C@@H]2O)SS1)[C@@H](O)CCC3=O NPC243412 Epicoccin S CHEMBL1172227 46873163 UNPD90270 NPC243412 C20H22N2O7S3 498.06 -0.9103 2.34 -3.459 9 2 200.35 5 7 32 0 InChI=1S/C20H22N2O7S3/c1-2-29-15-14(26)11-7-5-19(30-16(15)12(7)24)17(27)22-10-6-4-20(22,18(28)21(11)19)32-31-9(13(10)25)3-8(6)23/h6-7,9-11,13-16,25-26H,2-5H2,1H3/t6-,7+,9+,10-,11-,13-,14+,15+,16+,19+,20+/m0/s1 CTXSGNLLULNYBQ-IPDYFERDSA-N CCO[C@H]1[C@@H]2S[C@]34N([C@H]([C@H]1O)[C@H](C2=O)C3)C(=O)[C@]12N(C4=O)[C@@H]3[C@@H](O)[C@H](SS1)CC(=O)[C@@H]3C2 NPC277510 Epicoccolide B 2-(2-formyl-3,4,5-trihydroxy-6-methylphenyl)-6,7-dihydroxy-5-methyl-1-benzofuran-4-carbaldehyde CHEMBL3104855 11210533 UNPD174448 NPC277510 C18H14O8 358.07 -1.5564 2.56 1.211 2 5 148.43 10 3 26 0 InChI=1S/C18H14O8/c1-6-9(4-19)8-3-11(26-18(8)17(25)13(6)21)12-7(2)14(22)16(24)15(23)10(12)5-20/h3-5,21-25H,1-2H3 HTCVSLIHSFBUEL-UHFFFAOYSA-N O=Cc1c(c2cc3c(o2)c(O)c(c(c3C=O)C)O)c(C)c(c(c1O)O)O NPC247902 Epicorazine A CHEMBL2024572 57383998 UNPD10252 NPC247902 C18H16N2O6S2 420.04 -0.7542 2.34 -2.856 8 2 165.82 2 4 28 0 InChI=1S/C18H16N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1-4,7-8,11-14,23-24H,5-6H2/t7-,8-,11+,12+,13+,14+,17-,18-/m1/s1 RCODXLGTKJXDNC-UORGKRBOSA-N O[C@H]1C=CC(=O)[C@@H]2[C@@H]1N1C(=O)[C@]34SS[C@]1(C2)C(=O)N4[C@H]1[C@H](C3)C(=O)C=C[C@@H]1O NPC226708 Epi-Coryximine 5-[[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-1,3-benzodioxole-4-carboxylic acid CHEMBL1209456 49862477 UNPD33193 NPC226708 C20H19NO6 369.12 -0.4505 2.89 2.714 3 1 77.46 5 5 27 0 InChI=1S/C20H19NO6/c1-21-5-4-11-7-16-17(26-9-25-16)8-13(11)14(21)6-12-2-3-15-19(27-10-24-15)18(12)20(22)23/h2-3,7-8,14H,4-6,9-10H2,1H3,(H,22,23)/t14-/m0/s1 MVXPONFJJHYSIL-AWEZNQCLSA-N CN1CCc2c([C@@H]1Cc1ccc3c(c1C(=O)O)OCO3)cc1c(c2)OCO1 NPC220825 Epigallocatechin (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL47386 72277 UNPD20600 6920 NPC220825 C15H14O7 306.07 -2.9543 2.34 -0.128 1 6 130.61 7 3 22 1 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 XMOCLSLCDHWDHP-IUODEOHRSA-N Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@@H](Cc2c(c1)O)O NPC250436 Epigalocatechin Gallate [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL297453 65064 UNPD126158 30998 NPC250436 C22H18O11 458.08 -3.966 2.67 0.694 2 8 197.37 12 4 33 1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 WMBWREPUVVBILR-WIYYLYMNSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O NPC103637 Epigomisin O CHEMBL521975 5317081 ZINC000015262532 6925 NPC103637 C23H28O7 416.18 -0.4326 3.22 2.609 1 1 75.61 11 4 30 0 InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19-/m0/s1 GWDFJIBHVSYXQL-ZKTNFTSUSA-N COc1cc2[C@@H](O)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 NPC88297 Epigrandisin (2R,3R,4R,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane CHEMBL459405 21603492 ZINC000034955329 NPC88297 C24H32O7 432.21 -0.2989 3.33 3.08 1 0 64.61 16 3 31 0 InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22+/m1/s1 ZPINJJOPURFFNV-SRLQQUAWSA-N COc1cc(cc(c1OC)OC)[C@@H]1O[C@@H]([C@@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)OC NPC210658 Epihippuristanol CHEMBL458245 330750 UNPD90536 NPC210658 C28H46O5 462.33 0.0059 3.99 4.83 5 3 79.15 9 6 33 0 InChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28-/m0/s1 HPHXKNOXVBFETI-FELJEYOCSA-N O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@H]1[C@@H]2[C@@](C)(O)[C@]2(O1)C[C@@H](C(O2)(C)C)C)C)C NPC236347 Epinephrine 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol CHEMBL679 5816 UNPD72968 NPC236347 C9H13NO3 183.09 -1.7378 2.01 -0.07 2 4 72.72 7 1 13 0 InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 UCTWMZQNUQWSLP-VIFPVBQESA-N CNC[C@@H](c1ccc(c(c1)O)O)O NPC96333 Epinodosin CHEMBL1081333 9975896 ZINC000049034021 6974 NPC96333 C20H26O6 362.17 -0.8202 3 1.117 6 2 93.06 4 5 26 0 InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11+,12+,13-,14-,16-,19+,20+/m1/s1 WZYJEEIAFBHYJS-YXZSDFPZSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O)O NPC130577 Epi-Oleanolic Acid (4aS,6aR,6aS,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL486382 11869658 UNPD159992 NPC130577 C30H48O3 456.36 2.1298 4.43 9.052 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,27-,28+,29+,30-/m0/s1 MIJYXULNPSFWEK-KDQGZELNSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC98187 Epipachysamine B N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pyridine-3-carboxamide CHEMBL2087209 70688998 UNPD128875 NPC98187 C29H45N3O 451.36 0.9025 4.21 8.378 4 1 48.72 10 5 33 1 InChI=1S/C29H45N3O/c1-19(32(4)5)24-10-11-25-23-9-8-21-17-22(31-27(33)20-7-6-16-30-18-20)12-14-28(21,2)26(23)13-15-29(24,25)3/h6-7,16,18-19,21-26H,8-15,17H2,1-5H3,(H,31,33)/t19-,21-,22-,23-,24+,25-,26-,28-,29+/m0/s1 LMILOBNADVQQTH-QECVUFATSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N=C(c1cccnc1)O)C)C NPC109151 Epipachysamine D N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide CHEMBL136933 10433924 UNPD75880 6992 NPC109151 C30H46N2O 450.36 0.9025 4.43 10.407 3 1 35.83 10 5 33 1 InChI=1S/C30H46N2O/c1-20(32(4)5)25-13-14-26-24-12-11-22-19-23(31-28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27H,11-19H2,1-5H3,(H,31,33)/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1 SFKPSOAYNYYOLN-IBWRYCSWSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N=C(c1ccccc1)O)C)C NPC257962 Epipachysamine E N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide CHEMBL2087208 10048235 UNPD51559 NPC257962 C28H48N2O 428.38 2.352 4.21 8.539 3 1 35.83 12 4 31 1 InChI=1S/C28H48N2O/c1-18(2)16-26(31)29-21-12-14-27(4)20(17-21)8-9-22-24-11-10-23(19(3)30(6)7)28(24,5)15-13-25(22)27/h16,19-25H,8-15,17H2,1-7H3,(H,29,31)/t19-,20-,21-,22-,23+,24-,25-,27-,28+/m0/s1 MGEUOPIPYIANSI-BXTKZHJHSA-N CC(=CC(=N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)C NPC230677 Epipachysamine-E-5-En-4-One N-[(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-4-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide CHEMBL496259 44587247 UNPD176071 NPC230677 C27H42N2O2 426.32 1.4316 3.99 5.868 4 2 61.69 11 4 31 1 InChI=1S/C27H42N2O2/c1-16(2)15-24(30)29-23-12-14-27(5)21-11-13-26(4)19(17(3)28-6)9-10-20(26)18(21)7-8-22(27)25(23)31/h8,15,17-21,23,28H,7,9-14H2,1-6H3,(H,29,30)/t17-,18-,19+,20-,21-,23-,26+,27+/m0/s1 CLUQFEVBBPGSGA-FXLGMTMQSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2=O)N=C(C=C(C)C)O)C NPC78047 Epipervilline CHEMBL1224763 49866292 ZINC000058583333 NPC78047 C22H22O5 366.15 0.2551 3.33 2.795 0 0 46.15 6 5 27 0 InChI=1S/C22H22O5/c1-11(2)17-8-12-7-14-19(9-18(12)26-17)25-10-15-13-5-6-16(23-3)22(24-4)21(13)27-20(14)15/h5-7,9,15,17,20H,1,8,10H2,2-4H3/t15-,17-,20-/m1/s1 CLCLFKDEXVVDGI-WRWLIDTKSA-N COc1c(OC)ccc2c1O[C@H]1[C@@H]2COc2c1cc1C[C@@H](Oc1c2)C(=C)C NPC257682 Episesamin Dicatechol 4-[(3R,3aR,6S,6aR)-3-(3,4-dihydroxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]benzene-1,2-diol CHEMBL1688937 53321379 UNPD222265 NPC257682 C18H18O6 330.11 -2.8392 2.78 1.504 2 4 99.38 6 4 24 0 InChI=1S/C18H18O6/c19-13-3-1-9(5-15(13)21)17-11-7-24-18(12(11)8-23-17)10-2-4-14(20)16(22)6-10/h1-6,11-12,17-22H,7-8H2/t11-,12-,17-,18+/m0/s1 OQSOTSIYXPYTRE-GNTOHDJUSA-N Oc1ccc(cc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)O)O NPC197596 Epoxyazadiradione CHEMBL1214684 49863985 UNPD20560 15593 NPC197596 C28H34O6 466.24 0.8496 3.88 3.243 5 0 86.11 9 6 34 0 InChI=1S/C28H34O6/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)22(31)23-28(26,34-23)27(17,20)6/h8-10,12,14,17-18,20-21,23H,7,11,13H2,1-6H3/t17-,18+,20-,21-,23-,25-,26+,27+,28-/m1/s1 NEYCGDYQBQONFC-GGPFZBFUSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)[C@H]([C@@]3(CC2)C)c1ccoc1)C NPC125674 Epoxynobilin CHEMBL483867 9998730 ZINC000004098121 NPC125674 C20H26O6 362.17 1.5977 3 1.814 6 1 85.36 8 3 26 0 InChI=1S/C20H26O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h6-7,13-17,21H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14+,15+,16+,17-,20+/m0/s1 DZTWAOVNNLDWNH-AUWKULLQSA-N C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C NPC238995 Epsilon-Cotonefuran 3,4,7-trimethoxydibenzofuran-2,6-diol CHEMBL1080658 10334385 UNPD29480 NPC238995 C15H14O6 290.08 -1.2301 2.45 0.594 0 2 81.29 8 3 21 0 InChI=1S/C15H14O6/c1-18-10-5-4-7-8-6-9(16)14(19-2)15(20-3)13(8)21-12(7)11(10)17/h4-6,16-17H,1-3H3 BWNWAKZIGLEKRI-UHFFFAOYSA-N COc1c(OC)c(O)cc2c1oc1c2ccc(c1O)OC NPC233467 Epsilon-Viniferin Glucoside (2S,3R,4S,5S,6R)-2-[[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL1082598 46890010 UNPD47683 NPC233467 C34H32O11 616.19 -3.916 3.99 4.256 5 8 189.53 15 6 45 1 InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15,27,29-42H,16H2/b4-1+/t27-,29+,30-,31+,32-,33-,34-/m1/s1 NHYFNLFVNSLRES-YNVKLIFMSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)c3c(c2)O[C@@H]([C@H]3c2cc(O)cc(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC182550 Eremanthin (3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one CHEMBL451364 100572 ZINC000000898509 NPC182550 C15H18O2 230.13 1.8022 2.89 2.406 2 0 26.3 1 3 17 0 InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1 BWRZDLYJNURUHS-XUXIUFHCSA-N C=C1C(=O)O[C@H]2[C@H]1CC=C([C@H]1[C@@H]2C(=C)CC1)C NPC9161 Ergocalciferol (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol CHEMBL1536 5280793 UNPD194571 NPC9161 C28H44O 396.34 2.1449 4.43 9.88 1 1 20.23 11 3 29 1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 MECHNRXZTMCUDQ-RKHKHRCZSA-N O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1 NPC238593 Ergolide [(3aS,5R,5aS,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-9-yl] acetate CHEMBL515974 185786 ZINC000006031576 NPC238593 C17H22O5 306.15 0.5862 2.78 1.409 5 0 69.67 5 3 22 0 InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-12,14-15H,2,5-7H2,1,3-4H3/t8-,11+,12+,14-,15+,17+/m1/s1 JCDZXDWMCKMXFF-MMLVVLEOSA-N CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)CC2)C NPC216420 Ergost-24(28)-Ene-3-Beta,5-Alpha,6-Beta,7-Beta-Tetrol (3S,5R,6R,7R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,7-tetrol CHEMBL520370 11037703 UNPD166289 NPC216420 C28H48O4 448.36 0.2535 4.1 7.781 4 4 80.92 14 4 32 1 InChI=1S/C28H48O4/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27,32)25(31)24(23)30/h16,18-25,29-32H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21+,22+,23+,24-,25-,26-,27-,28+/m1/s1 CSEIKYIGVBFUKD-MISHLHQHSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)O)C NPC18603 Ergosterol (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL1232562 444679 ZINC000004084618 NPC18603 C28H44O 396.34 2.2555 4.43 9.499 1 1 20.23 11 4 29 1 InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 DNVPQKQSNYMLRS-APGDWVJJSA-N O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C NPC4574 Ergosterol Peroxide CHEMBL434750 5351516 ZINC000038139718 33261 NPC4574 C28H44O3 428.33 2.8285 4.21 8.383 3 1 38.69 11 3 31 1 InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1 VXOZCESVZIRHCJ-KGHQQZOUSA-N O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C=C3)C NPC108198 Erianthridin 3,4-dimethoxy-9,10-dihydrophenanthrene-2,7-diol CHEMBL253982 10401022 UNPD90473 41960 NPC108198 C16H16O4 272.1 -0.8994 2.78 2.252 0 2 58.92 6 3 20 0 InChI=1S/C16H16O4/c1-19-15-13(18)8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(15)20-2/h5-8,17-18H,3-4H2,1-2H3 NWPBSPADEDDKAO-UHFFFAOYSA-N COc1c2c(CCc3c2ccc(c3)O)cc(c1OC)O NPC88243 Erigeroflavanone methyl 2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxochromen-3-yl]acetate CHEMBL465526 24850296 UNPD184448 NPC88243 C19H18O10 406.09 -2.9901 2.45 -0.054 5 5 162.98 12 3 29 0 InChI=1S/C19H18O10/c1-27-15(24)8-18(26)17(25)16-13(23)6-10(20)7-14(16)29-19(18,28-2)9-3-4-11(21)12(22)5-9/h3-7,20-23,26H,8H2,1-2H3/t18-,19+/m0/s1 ZPKRBBYQFOQJRL-RBUKOAKNSA-N COC(=O)C[C@]1(O)C(=O)c2c(O)cc(cc2O[C@]1(OC)c1ccc(c(c1)O)O)O NPC205534 Eriocalyxin B CHEMBL2088267 16202215 ZINC000043197010 NPC205534 C20H24O5 344.16 -0.309 3.11 0.57 5 2 83.83 4 3 25 0 InChI=1S/C20H24O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-12,14,16,23-24H,1,4-5,8-9H2,2-3H3/t11-,12+,14-,16+,18-,19+,20-/m1/s1 RTIKCEKESDRWAE-UJVKWQRCSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)[C@]1(O)OC[C@@]23C(=O)C=CC([C@H]2[C@@H]1O)(C)C NPC219353 Eriocasin D [(1R,4S,4aS,4bR,7R,8aR,10S,10aR)-4,10-dihydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate CHEMBL1641875 50901033 UNPD194650 NPC219353 C22H32O6 392.22 -0.8656 3.22 2.003 6 2 100.9 10 3 28 0 InChI=1S/C22H32O6/c1-12(10-23)14-5-6-16-15(9-14)18(26)19(27)20-21(3,11-28-13(2)24)8-7-17(25)22(16,20)4/h10,14-17,19-20,25,27H,1,5-9,11H2,2-4H3/t14-,15-,16-,17+,19-,20-,21+,22-/m1/s1 HYXIZWTUHCHPMV-HQNQHPRXSA-N O=CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]2(C)[C@@H](O)CC[C@@]1(C)COC(=O)C)O NPC294852 Eriodictyol (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL8996 440735 UNPD127923 NPC294852 C15H12O6 288.06 -2.2747 2.45 0.363 1 4 107.22 5 3 21 0 InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 SBHXYTNGIZCORC-ZDUSSCGKSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O NPC105283 Eriodictyol 7-O-Sophoroside (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one CHEMBL499113 44559222 UNPD146338 NPC105283 C27H32O16 612.17 -5.7685 2.67 -2.282 11 10 265.52 17 5 43 2 InChI=1S/C27H32O16/c28-7-17-20(34)22(36)24(38)26(41-17)43-25-23(37)21(35)18(8-29)42-27(25)39-10-4-13(32)19-14(33)6-15(40-16(19)5-10)9-1-2-11(30)12(31)3-9/h1-5,15,17-18,20-32,34-38H,6-8H2/t15-,17+,18+,20+,21+,22-,23-,24+,25+,26-,27+/m0/s1 HLQJCYNRIXWLJK-MHSNNWACSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC29830 Eriodictyol-7-O-Glucoside (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL509624 13254473 ZINC000031155036 NPC29830 C21H22O11 450.12 -4.0216 2.56 -0.745 6 7 186.37 11 4 32 1 InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1 RAFHNDRXYHOLSH-SFTVRKLSSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC59951 Ermanin 5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL309061 5352001 ZINC000005733537 NPC59951 C17H14O6 314.08 -1.8679 2.67 2.326 2 2 85.22 7 3 23 0 InChI=1S/C17H14O6/c1-21-11-5-3-9(4-6-11)16-17(22-2)15(20)14-12(19)7-10(18)8-13(14)23-16/h3-8,18-19H,1-2H3 RJCJVIFSIXKSAH-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC)O NPC290563 Erucic Acid (Z)-docos-13-enoic acid CHEMBL1173380 5281116 UNPD114277 NPC290563 C22H42O2 338.32 -3.4947 3.66 10.468 2 1 37.3 21 0 24 2 InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9- DPUOLQHDNGRHBS-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O NPC17437 Ervadivaricatine B CHEMBL376477 44418786 7292 NPC17437 C43H54N4O5 706.41 -2.2901 5.2 6.583 8 2 99.89 14 7 52 1 InChI=1S/C43H54N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h9-12,17,19,23-25,28,31,35,37,40,44-45H,7-8,13-16,18,20-22H2,1-6H3/t23-,24+,25-,28-,31+,35-,37?,40+,43-/m1/s1 YBBXESOBDXAWTH-LNMIZDNBSA-N CC[C@@H]1CN(C)[C@H]2C([C@@H]1C[C@@H](c1cc3[nH]c4c(c3cc1OC)CCN1[C@@H]3[C@]4(C[C@@H](C[C@@H]3CC)C1)C(=O)OC)c1c(C2)c2c([nH]1)cccc2)C(=O)OC NPC129106 Erybraedin A (6aR,11aR)-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL564141 21141346 UNPD138682 NPC129106 C25H28O4 392.2 2.1811 3.77 4.735 0 2 58.92 10 4 29 0 InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1 HOGHBEDTLGAJAS-CPJSRVTESA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc(c2CC=C(C)C)O)C NPC206224 Erybraedin C (6aR,11aR)-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL455372 10408212 ZINC000002570158 NPC206224 C25H28O4 392.2 2.1811 3.77 4.735 0 2 58.92 10 4 29 0 InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1 LDKAMVCGTURXMH-CPJSRVTESA-N CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1ccc(c2CC=C(C)C)O)C NPC115335 Erybreadin B CHEMBL561967 45268827 ZINC000015203440 NPC115335 C25H26O4 390.18 1.6718 3.77 4.665 0 1 47.92 7 5 29 0 InChI=1S/C25H26O4/c1-14(2)5-6-16-20(26)9-7-18-22(16)27-13-19-15-8-10-21-17(23(15)28-24(18)19)11-12-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1 XDRMVDDOBVPELW-CYFREDJKSA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc1c2C=CC(O1)(C)C)C NPC268917 Erybreadin C (6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL1086765 21147013 ZINC000013485437 NPC268917 C25H28O4 392.2 2.1811 3.77 4.735 0 2 58.92 10 4 29 0 InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-20-13-28-24-17(8-6-15(3)4)21(26)10-9-18(24)25(20)29-23(19)12-22(16)27/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1 SAXBNTXROWQAKX-CPJSRVTESA-N CC(=CCc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1ccc(c2CC=C(C)C)O)C NPC469557 Erybreadin D CHEMBL1087148 46880036 NPC469557 C25H26O4 390.18 1.6718 3.77 4.665 0 1 47.92 7 5 29 0 InChI=1S/C25H26O4/c1-14(2)5-7-17-20(26)10-9-18-22(17)27-13-19-16-8-6-15-11-12-25(3,4)29-21(15)24(16)28-23(18)19/h5-6,8-12,19,23,26H,7,13H2,1-4H3/t19-,23-/m0/s1 YODBFZQPDZJGJG-CVDCTZTESA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1ccc1c2OC(C)(C)C=C1)C NPC38761 Erycebenin E 2-[(2S)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-5-methoxyphenol CHEMBL241569 16093658 UNPD73077 NPC38761 C18H20O5 316.13 -1.0458 2.89 2.564 0 1 57.15 8 3 23 0 InChI=1S/C18H20O5/c1-20-11-4-5-13(15(19)8-11)16-7-6-14-17(22-3)9-12(21-2)10-18(14)23-16/h4-5,8-10,16,19H,6-7H2,1-3H3/t16-/m0/s1 JCLYSCYJVYARSD-INIZCTEOSA-N COc1ccc(c(c1)O)[C@@H]1CCc2c(O1)cc(cc2OC)OC NPC51070 Erycibenin A 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CHEMBL241817 11337736 ZINC000014819509 7299 NPC51070 C20H20O7 372.12 -2.3621 2.89 1.055 3 5 127.45 11 3 27 0 InChI=1S/C20H20O7/c1-20(2,26)16(23)7-12-14(22)8-15-17(18(12)24)19(25)13(9-27-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-24,26H,7H2,1-2H3/t16-/m0/s1 ZTEAOMCBLMDBDX-INIZCTEOSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2)O)C[C@@H](C(O)(C)C)O NPC213608 Erycrystagallin 2,10-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL462699 10362969 ZINC000013485439 7303 NPC213608 C25H26O4 390.18 2.5376 3.77 4.833 0 2 62.83 10 4 29 0 InChI=1S/C25H26O4/c1-14(2)5-7-16-11-19-23(12-22(16)27)28-13-20-17-9-10-21(26)18(8-6-15(3)4)24(17)29-25(19)20/h5-6,9-12,26-27H,7-8,13H2,1-4H3 VNTSSLCFFUCTNP-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)OCc1c2oc2c1ccc(c2CC=C(C)C)O)C NPC51887 Erysenegalensein E 5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL557493 15478903 7316 NPC51887 C25H26O6 422.17 0.5354 3.55 2.889 2 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)25-21(23(17)29)24(30)19(12-31-25)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3 ZXSXDAJQZZFAON-UHFFFAOYSA-N CC(=CCc1c(O)c(CC(C(=C)C)O)c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C NPC180872 Erysolin 1-isothiocyanato-4-methylsulfonylbutane CHEMBL1600484 3080557 ZINC000002558705 NPC180872 C6H11NO2S2 193.02 -0.8356 1.57 1.983 3 0 86.97 6 0 11 0 InChI=1S/C6H11NO2S2/c1-11(8,9)5-3-2-4-7-6-10/h2-5H2,1H3 WNCZPWWLBZOFJL-UHFFFAOYSA-N S=C=NCCCCS(=O)(=O)C NPC117048 Erystagallin A (6aS,11aS)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol CHEMBL1088462 10410005 ZINC000014780994 NPC117048 C26H30O5 422.21 2.1505 3.77 4.344 1 2 68.15 12 4 31 0 InChI=1S/C26H30O5/c1-15(2)6-8-17-12-19-23(13-21(17)27)30-14-26(28)20-10-11-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m0/s1 OOAXWUFECWLVEQ-IZZNHLLZSA-N COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@@]2(O)COc2c1cc(CC=C(C)C)c(c2)O NPC20829 Erysubin E CHEMBL1086764 637080 UNPD70209 NPC20829 C25H26O5 406.18 1.2327 3.66 3.755 1 2 68.15 8 5 30 0 InChI=1S/C25H26O5/c1-14(2)5-6-15-11-17-21(12-19(15)26)28-13-25(27)18-7-8-20-16(22(18)29-23(17)25)9-10-24(3,4)30-20/h5,7-12,23,26-27H,6,13H2,1-4H3/t23-,25+/m0/s1 CMHGFGMNRHHGSN-UKILVPOCSA-N CC(=CCc1cc2c(cc1O)OC[C@@]1([C@H]2Oc2c1ccc1c2C=CC(O1)(C)C)O)C NPC172250 Erysubin F 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL2159045 12051847 ZINC000013485414 NPC172250 C25H26O4 390.18 2.1675 3.77 5.415 1 2 66.76 11 3 29 1 InChI=1S/C25H26O4/c1-15(2)5-7-18-13-17(8-11-22(18)26)21-14-29-25-19(9-6-16(3)4)23(27)12-10-20(25)24(21)28/h5-6,8,10-14,26-27H,7,9H2,1-4H3 YBJJPNXZVZRDIU-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1coc2c(c1=O)ccc(c2CC=C(C)C)O)C NPC85435 Erythribyssin A (6aS,11aS)-6a,9-dimethoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-ol CHEMBL1076430 46879996 ZINC000049049444 NPC85435 C22H24O5 368.16 0.6816 3.33 3.393 1 1 57.15 9 4 27 0 InChI=1S/C22H24O5/c1-13(2)5-7-15-18(24-3)10-9-17-20(15)27-21-16-8-6-14(23)11-19(16)26-12-22(17,21)25-4/h5-6,8-11,21,23H,7,12H2,1-4H3/t21-,22+/m0/s1 IGSYALWDCAHJEF-FCHUYYIVSA-N CO[C@]12COc3c([C@@H]2Oc2c1ccc(c2CC=C(C)C)OC)ccc(c3)O NPC287495 Erythro-(7R,8R)-Guaiacylglycerol 8-Vanillin Ether 4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzaldehyde CHEMBL2430314 11382454 UNPD220097 NPC287495 C18H20O7 348.12 -1.9202 2.67 1.083 3 3 105.45 13 2 25 0 InChI=1S/C18H20O7/c1-23-15-8-12(4-5-13(15)21)18(22)17(10-20)25-14-6-3-11(9-19)7-16(14)24-2/h3-9,17-18,20-22H,10H2,1-2H3/t17-,18+/m1/s1 BRWKQWFEHBAUSN-MSOLQXFVSA-N OC[C@H]([C@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)C=O NPC237594 Erythro-(7S,8R)-Guaiacylglycerol-B-Coniferyl Aldehyde Ether (E)-3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enal CHEMBL2430312 73350868 UNPD227798 NPC237594 C20H22O7 374.14 -1.5591 2.89 1.355 3 3 105.45 14 2 27 0 InChI=1S/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3/b4-3+/t19-,20+/m1/s1 LWLOALZBDOVWAE-WGLWSTOQSA-N O=C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)CO NPC101475 Erythrodiol (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol CHEMBL400074 101761 UNPD158071 NPC101475 C30H50O2 442.38 1.9209 4.54 9.359 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 PSZDOEIIIJFCFE-OSQDELBUSA-N OC[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C NPC143402 Erythrosine 3',6'-dihydroxy-2',4',5',7'-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one CHEMBL1332616 3259 NPC143402 C20H8I4O5 835.66 4.2297 2.67 6.538 1 2 79.9 6 5 29 1 InChI=1S/C20H8I4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H OALHHIHQOFIMEF-UHFFFAOYSA-N O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O NPC1477 Eryvarin D 9-methoxy-10-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromen-3-ol CHEMBL1097045 15546808 ZINC000015115239 NPC1477 C21H20O4 336.14 1.0687 3.33 3.882 0 1 51.83 7 4 25 0 InChI=1S/C21H20O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,22H,6,11H2,1-3H3 BYZVMAQRPFEPSV-UHFFFAOYSA-N COc1ccc2c(c1CC=C(C)C)oc1c2COc2c1ccc(c2)O NPC182106 E-Salignone (3S,5S,8R,9S,10S,13S,14S,17E)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one CHEMBL2087210 70688999 UNPD218714 NPC182106 C23H37NO 343.29 1.3729 3.77 5.92 2 0 20.31 6 4 25 1 InChI=1S/C23H37NO/c1-6-18-21(25)14-20-17-8-7-15-13-16(24(4)5)9-11-22(15,2)19(17)10-12-23(18,20)3/h6,15-17,19-20H,7-14H2,1-5H3/b18-6-/t15-,16-,17+,19-,20-,22-,23+/m0/s1 MPLJLEJJNOUMDO-NIIFQURTSA-N C/C=C\1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C)C NPC97870 Esatenolol 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide CHEMBL343633 175540 ZINC000000113415 NPC97870 C14H22N2O3 266.16 -1.0566 2.45 1.812 4 4 85.57 12 1 19 0 InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1 METKIMKYRPQLGS-LBPRGKRZSA-N O[C@H](COc1ccc(cc1)CC(=N)O)CNC(C)C NPC210148 Escholtzine CHEMBL481839 12304178 ZINC000027865962 NPC210148 C19H17NO4 323.12 -0.4659 3 2.439 1 0 40.16 1 6 24 0 InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3/t14-,15-/m0/s1 PGINMPJZCWDQNT-GJZGRUSLSA-N CN1[C@H]2Cc3c([C@@H]1Cc1c2cc2OCOc2c1)cc1c(c3)OCO1 NPC280029 Escin Ia (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid CHEMBL507233 6476030 UNPD128794 7360 NPC280029 C55H86O24 1130.55 -3.9256 4.87 2.112 24 13 388.04 38 8 79 3 InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10+/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1 AXNVHPCVMSNXNP-IVKVKCDBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C/C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC107536 Escin Ib (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid CHEMBL505939 6476031 UNPD109880 NPC107536 C55H86O24 1130.55 -3.9256 4.87 2.112 24 13 388.04 38 8 79 3 InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1 AXNVHPCVMSNXNP-OXPBSUTMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC137949 Esculetin 6,7-dihydroxychromen-2-one CHEMBL244743 5281416 UNPD155340 40921 NPC137949 C9H6O4 178.03 -0.6506 2.01 0.998 1 2 66.76 2 2 13 0 InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H ILEDWLMCKZNDJK-UHFFFAOYSA-N O=c1ccc2c(o1)cc(c(c2)O)O NPC206264 Esculin 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one CHEMBL482581 5281417 ZINC000003860441 NPC206264 C15H16O9 340.08 -2.3975 2.12 -0.539 6 5 145.91 8 3 24 0 InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 XHCADAYNFIFUHF-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O NPC48342 Estradiol (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol CHEMBL135 5757 UNPD18503 31749 NPC48342 C18H24O2 272.18 -0.4699 3.22 4.646 1 2 40.46 3 4 20 0 InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 VOXZDWNPVJITMN-ZBRFXRBCSA-N Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C NPC71853 Estragole 1-methoxy-4-prop-2-enylbenzene CHEMBL470671 8815 ZINC000000967635 40415 NPC71853 C10H12O 148.09 0.9769 2.45 3.658 0 0 9.23 4 1 11 0 InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 ZFMSMUAANRJZFM-UHFFFAOYSA-N COc1ccc(cc1)CC=C NPC190501 Estrone (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one CHEMBL1405 5870 UNPD145651 23428 NPC190501 C18H22O2 270.16 0.0998 3.22 4.039 1 1 37.3 2 4 20 0 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 DNXHEGUUPJUMQT-CBZIJGRNSA-N Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C NPC282294 Ethacrynic Acid 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid CHEMBL456 3278 ZINC000000001382 NPC282294 C13H12Cl2O4 302.01 1.4479 2.23 2.362 3 1 63.6 10 1 19 0 InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) AVOLMBLBETYQHX-UHFFFAOYSA-N CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O NPC21142 Ethosuximide 3-ethyl-3-methylpyrrolidine-2,5-dione CHEMBL696 3291 32980 NPC21142 C7H11NO2 141.08 -0.2374 1.9 0.751 3 1 49.66 4 1 10 0 InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10) HAPOVYFOVVWLRS-UHFFFAOYSA-N CC1(CC)CC(=NC1=O)O NPC226547 Ethoxyclusin (3R,4R)-4-[(7-ethoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol CHEMBL480295 44575400 7399 NPC226547 C24H30O8 446.19 -0.6999 3.22 2.691 2 1 84.84 14 4 32 0 InChI=1S/C24H30O8/c1-5-29-20-10-14(11-21-23(20)32-13-31-21)6-16-12-30-24(25)17(16)7-15-8-18(26-2)22(28-4)19(9-15)27-3/h8-11,16-17,24-25H,5-7,12-13H2,1-4H3/t16-,17+,24?/m0/s1 PPKABVGOUVBEEX-HSQXHLSASA-N CCOc1cc(C[C@H]2COC([C@@H]2Cc2cc(OC)c(c(c2)OC)OC)O)cc2c1OCO2 NPC200845 Ethyl (9E,12E,15E)-Octadeca-9,12,15-Trienoate ethyl (9E,12E,15E)-octadeca-9,12,15-trienoate CHEMBL1527567 6371716 UNPD211841 24079 NPC200845 C20H34O2 306.26 0.4035 3.44 8.282 2 0 26.3 17 0 22 2 InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5+,9-8+,12-11+ JYYFMIOPGOFNPK-XSHSMGBESA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC NPC194040 Ethyl 2-Oxo-1H-Quinoline-4-Carboxylate ethyl 2-oxo-1H-quinoline-4-carboxylate CHEMBL1561047 160782 ZINC000013470856 25755 NPC194040 C12H11NO3 217.07 -0.1987 2.34 2.546 3 1 59.42 5 2 16 0 InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-11(14)13-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H,13,14) WTHATVQLTWYSCI-UHFFFAOYSA-N CCOC(=O)c1cc(O)nc2c1cccc2 NPC226855 Ethyl 3,4-Dihydroxybenzoate ethyl 3,4-dihydroxybenzoate CHEMBL486216 77547 ZINC000000403548 40653 NPC226855 C9H10O4 182.06 -0.659 2.01 1.28 2 2 66.76 6 1 13 0 InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3 KBPUBCVJHFXPOC-UHFFFAOYSA-N CCOC(=O)c1ccc(c(c1)O)O NPC23508 Ethyl Acetate ethyl acetate CHEMBL14152 8857 UNPD50304 36206 NPC23508 C4H8O2 88.05 0.2715 1.68 0.664 2 0 26.3 4 0 6 0 InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 XEKOWRVHYACXOJ-UHFFFAOYSA-N CCOC(=O)C NPC118940 Ethyl Beta-Carboline-3-Carboxylate ethyl 9H-pyrido[3,4-b]indole-3-carboxylate CHEMBL454606 105078 UNPD89951 30734 NPC118940 C14H12N2O2 240.09 -0.1588 2.56 2.84 4 1 54.98 4 3 18 0 InChI=1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3 KOVRZNUMIKACTB-UHFFFAOYSA-N CCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2 NPC95381 Ethyl Caffeate ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL17347 5317238 ZINC000001614326 37503 NPC95381 C11H12O4 208.07 -0.2979 2.23 1.885 2 2 66.76 7 1 15 0 InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+ WDKYDMULARNCIS-GQCTYLIASA-N CCOC(=O)/C=C/c1ccc(c(c1)O)O NPC167577 Ethyl Cinnamate ethyl (E)-3-phenylprop-2-enoate CHEMBL318196 637758 ZINC000012358720 33414 NPC167577 C11H12O2 176.08 0.6227 2.45 4.648 2 0 26.3 5 1 13 0 InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+ KBEBGUQPQBELIU-CMDGGOBGSA-N CCOC(=O)/C=C/c1ccccc1 NPC202474 Ethyl Ferulate ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL286796 736681 UNPD136180 33581 NPC202474 C12H14O4 222.09 0.1106 2.34 1.975 2 1 55.76 8 1 16 0 InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+ ATJVZXXHKSYELS-FNORWQNLSA-N CCOC(=O)/C=C/c1ccc(c(c1)OC)O NPC41409 Ethyl Fumarate (E)-4-ethoxy-4-oxobut-2-enoic acid CHEMBL1771637 5358902 UNPD97902 33273 NPC41409 C6H8O4 144.04 0.2762 1.68 0.328 4 1 63.6 6 0 10 0 InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+ XLYMOEINVGRTEX-ONEGZZNKSA-N CCOC(=O)/C=C/C(=O)O NPC304638 Ethyl P-Coumarate ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL2074640 676946 ZINC000000040395 38851 NPC304638 C11H12O3 192.08 0.1624 2.34 2.63 2 1 46.53 6 1 14 0 InChI=1S/C11H12O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h3-8,12H,2H2,1H3/b8-5+ ZOQCEVXVQCPESC-VMPITWQZSA-N CCOC(=O)/C=C/c1ccc(cc1)O NPC188785 Ethyl Tumonoate A ethyl (2S)-1-[(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoyl]pyrrolidine-2-carboxylate CHEMBL1822612 53493313 UNPD203154 NPC188785 C21H37NO4 367.27 -1.5295 3.22 4.403 5 1 66.84 18 1 26 1 InChI=1S/C21H37NO4/c1-5-7-8-9-10-11-13-16(3)19(23)17(4)20(24)22-15-12-14-18(22)21(25)26-6-2/h13,17-19,23H,5-12,14-15H2,1-4H3/b16-13+/t17-,18+,19-/m1/s1 ATSNGULFDLCUIL-BFJJTLHJSA-N CCCCCCC/C=C(/[C@H]([C@H](C(=O)N1CCC[C@H]1C(=O)OCC)C)O)\C NPC298268 Ethyl Vanillin 3-ethoxy-4-hydroxybenzaldehyde CHEMBL508676 8467 UNPD170547 NPC298268 C9H10O3 166.06 -0.4541 2.12 1.463 1 1 46.53 5 1 12 0 InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3 CBOQJANXLMLOSS-UHFFFAOYSA-N CCOc1cc(C=O)ccc1O NPC65873 Ethylbenzene ethylbenzene CHEMBL371561 7500 UNPD186107 36663 NPC65873 C8H10 106.08 0.3069 2.34 4.954 0 0 0 2 1 8 0 InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 YNQLUTRBYVCPMQ-UHFFFAOYSA-N CCc1ccccc1 NPC1321 Ethylgallate ethyl 3,4,5-trihydroxybenzoate CHEMBL453196 13250 ZINC000000021790 36267 NPC1321 C9H10O5 198.05 -1.1193 1.9 0.746 2 3 86.99 7 1 14 0 InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 VFPFQHQNJCMNBZ-UHFFFAOYSA-N CCOC(=O)c1cc(O)c(c(c1)O)O NPC27633 Ethylparaben ethyl 4-hydroxybenzoate CHEMBL15841 8434 UNPD115503 39656 NPC27633 C9H10O3 166.06 -0.1987 2.12 1.814 2 1 46.53 5 1 12 0 InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 NUVBSKCKDOMJSU-UHFFFAOYSA-N CCOC(=O)c1ccc(cc1)O NPC109322 Etofylline 7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione CHEMBL699 1892 NPC109322 C9H12N4O3 224.09 -0.9705 1.68 -1.334 7 1 78.67 5 2 16 0 InChI=1S/C9H12N4O3/c1-11-7-6(8(15)12(2)9(11)16)13(3-4-14)5-10-7/h5,14H,3-4H2,1-2H3 NWPRCRWQMGIBOT-UHFFFAOYSA-N OCCn1cnc2c1c(=O)n(C)c(=O)n2C NPC185498 Etoposide (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL44657 36462 ZINC000003938684 NPC185498 C29H32O13 588.18 -2.5703 3.22 0.199 8 3 160.83 11 7 42 0 InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1 VJJPUSNTGOMMGY-MRVIYFEKSA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C NPC287331 Eucalyptol 2,2,4-trimethyl-3-oxabicyclo[2.2.2]octane CHEMBL485259 2758 ZINC000000967566 43325 NPC287331 C10H18O 154.14 1.3109 2.45 2.595 1 0 9.23 3 0 11 0 InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 WEEGYLXZBRQIMU-UHFFFAOYSA-N CC12CCC(CC1)C(O2)(C)C NPC283234 Euchrenone A3 (2S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL559832 45269666 UNPD143528 NPC283234 C30H34O6 490.24 2.8482 4.1 4.274 1 3 96.22 14 4 36 0 InChI=1S/C30H34O6/c1-16(2)7-9-19-27(33)20(10-8-17(3)4)29-26(28(19)34)23(32)15-25(35-29)21-13-18-11-12-30(5,6)36-24(18)14-22(21)31/h7-8,11-14,25,31,33-34H,9-10,15H2,1-6H3/t25-/m0/s1 HBUKGWAZEVMVBC-VWLOTQADSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c(c1O)CC=C(C)C)O)c1cc2C=CC(Oc2cc1O)(C)C)C NPC70956 Euchrestine B 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-methoxy-3-methyl-9H-carbazol-2-ol CHEMBL2323766 15060943 UNPD1310 NPC70956 C24H29NO2 363.22 2.8191 3.77 5.653 1 2 45.25 12 3 27 1 InChI=1S/C24H29NO2/c1-15(2)7-6-8-16(3)9-10-19-23(27-5)12-11-18-20-13-17(4)22(26)14-21(20)25-24(18)19/h7,9,11-14,25-26H,6,8,10H2,1-5H3/b16-9+ OFHARTBNOLXMFZ-CXUHLZMHSA-N COc1ccc2c(c1C/C=C(/CCC=C(C)C)\C)[nH]c1c2cc(c(c1)O)C NPC190204 Eugeniin CHEMBL450745 442679 UNPD86328 NPC190204 C41H30O26 938.1 -7.5719 3.11 -0.135 11 15 444.18 24 7 67 2 InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1 JCGHAEBIBSEQAD-UUUCSUBKSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H](O[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC31872 Eugenin 5-hydroxy-7-methoxy-2-methylchromen-4-one CHEMBL446974 10189 ZINC000000336322 7518 NPC31872 C11H10O4 206.06 -0.5762 2.23 0.936 1 1 55.76 4 2 15 0 InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3 SUTUBQHKZRNZRA-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)C NPC257124 Eugenol 2-methoxy-4-prop-2-enylphenol CHEMBL42710 3314 UNPD45145 38978 NPC257124 C10H12O2 164.08 0.5166 2.34 2.484 0 1 29.46 5 1 12 0 InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 RRAFCDWBNXTKKO-UHFFFAOYSA-N C=CCc1ccc(c(c1)OC)O NPC303522 Eugenyl Acetate (2-methoxy-4-prop-2-enylphenyl) acetate CHEMBL108299 7136 ZINC000000393900 35268 NPC303522 C12H14O3 206.09 0.8957 2.45 3.224 1 0 35.53 7 1 15 0 InChI=1S/C12H14O3/c1-4-5-10-6-7-11(15-9(2)13)12(8-10)14-3/h4,6-8H,1,5H2,2-3H3 SCCDQYPEOIRVGX-UHFFFAOYSA-N C=CCc1ccc(c(c1)OC)OC(=O)C NPC100887 Eupafolin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one CHEMBL172350 5317284 ZINC000005998557 7555 NPC100887 C16H12O7 316.06 -2.3966 2.45 0.589 1 4 116.45 7 3 23 0 InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3 FHHSEFRSDKWJKJ-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O NPC28337 Euparin 1-(6-hydroxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone CHEMBL503938 119039 ZINC000003197734 7577 NPC28337 C13H12O3 216.08 0.2856 2.56 2.112 1 1 50.44 5 2 16 0 InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3 OPUFDNZTKHPZHM-UHFFFAOYSA-N CC(=C)c1cc2c(o1)cc(c(c2)C(=O)C)O NPC255350 Eupatilin 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one CHEMBL312750 5273755 UNPD175909 7581 NPC255350 C18H16O7 344.09 -1.5796 2.67 1.198 1 2 94.45 9 3 25 0 InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3 DRRWBCNQOKKKOL-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)cc(c(c2O)OC)O NPC211164 Eupatobenzofuran [(2S,3R)-3-hydroxy-3,6-dimethyl-2H-1-benzofuran-2-yl] (Z)-2-methylbut-2-enoate CHEMBL1795987 53262898 UNPD201249 NPC211164 C15H18O4 262.12 1.577 2.67 3.312 3 1 55.76 8 2 19 0 InChI=1S/C15H18O4/c1-5-10(3)13(16)19-14-15(4,17)11-7-6-9(2)8-12(11)18-14/h5-8,14,17H,1-4H3/b10-5-/t14-,15+/m0/s1 QBRJXXZJFOHOGJ-KJUPGIGJSA-N C/C=C(\C(=O)O[C@@H]1Oc2c([C@@]1(C)O)ccc(c2)C)/C NPC160951 Eupatorin 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one CHEMBL487402 97214 ZINC000000001412 7590 NPC160951 C18H16O7 344.09 -1.5796 2.67 1.198 1 2 94.45 9 3 25 0 InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3 KLAOKWJLUQKWIF-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)O)OC NPC470755 Eupatoriopicrin [(3aR,4R,6Z,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate CHEMBL221283 6917047 NPC470755 C20H26O6 362.17 1.5064 3 1.308 6 2 93.06 9 2 26 0 InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6-,15-7+/t16-,17-,18+/m1/s1 VWJYWGYJIDQUEG-UWRPYMCXSA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C\CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C)\CO NPC122504 Euphorbiasteroid CHEMBL1437184 15940183 UNPD135599 25734 NPC122504 C32H40O8 552.27 0.7685 4.1 6.756 8 0 108.5 14 5 40 1 InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29-,31+,32+/m0/s1 SDGDWRYYHQOQOJ-XXMLZKCSSA-N O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@H](OC(=O)C)[C@@]1(CC[C@H]3[C@@H](/C=C(/C2=O)\C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1 NPC233860 Euphornin [(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-4,9,11-triacetyloxy-3a-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,5,9,10,11,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate CHEMBL499921 14489120 ZINC000101669329 NPC233860 C33H44O9 584.3 0.7498 4.1 5.749 9 1 125.43 18 3 42 1 InChI=1S/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14+,20-16+/t19-,21-,26-,27+,28+,29-,30-,33+/m0/s1 BRVXVMOWTHQKHC-LKCWGRRXSA-N CC(=O)O[C@H]1[C@@H](C)/C=C/C(C)(C)[C@H](OC(=O)C)C[C@H](/C(=C/[C@@H]2[C@]1(O)C[C@@H]([C@@H]2OC(=O)c1ccccc1)C)/C)OC(=O)C NPC230541 Eurycolactone E CHEMBL1079673 636592 ZINC000032296277 NPC230541 C19H26O6 350.17 -0.7171 2.89 -0.473 6 3 104.06 7 4 25 0 InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-10,12-16,20,22-23H,6H2,1-4H3/t8-,9+,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1 PFEUJUXMHXWDQS-MHSWQEBQSA-N O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)C2)C)[C@H]3C NPC277017 Eurycomalactone CHEMBL1081239 441793 ZINC000004097780 7645 NPC277017 C19H24O6 348.16 -0.6836 2.89 -0.48 6 2 100.9 6 4 25 0 InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,12-16,22-23H,6H2,1-4H3/t8-,9+,12-,13+,14-,15-,16-,18+,19+/m1/s1 OGHYZHNTIINXEO-MGBQOKOWSA-N O=C1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)C2)C)[C@H]3C NPC188738 Eurycomalide B CHEMBL1079672 46878940 ZINC000049021114 7647 NPC188738 C19H24O6 348.16 -0.4555 2.89 -0.6 6 3 104.06 7 4 25 0 InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5-6,8,10,12-16,20,22-23H,1-4H3/t8-,10+,12-,13+,14-,15-,16-,18+,19+/m1/s1 GAVAUJBDPWVDRK-MDRFCZBNSA-N O[C@H]1C=C(C)C2=CC(=O)[C@@]3([C@@H]([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C NPC112038 Eurycomanone CHEMBL1171981 49798945 ZINC000100063495 NPC112038 C20H24O9 408.14 -2.2632 2.67 -1.282 9 5 153.75 7 5 29 0 InChI=1S/C20H24O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9,11-14,16,22-24,26-27H,2,5-6H2,1,3H3/t9-,11+,12+,13+,14-,16+,17+,18+,19-,20+/m0/s1 UCUWZJWAQQRCOR-AIMGAIMTSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@](O)(OC4)[C@@H](C3=C)O)O)O)C)O NPC158371 Euscaphic Acid (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL239075 471426 UNPD32935 25733 NPC158371 C30H48O5 488.35 0.822 4.21 5.966 5 4 97.99 12 5 35 1 InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23-,26+,27-,28-,29-,30+/m1/s1 OXVUXGFZHDKYLS-QUFHAEKXSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C NPC203343 Euscaphic Acid C CHEMBL1270356 49831542 UNPD196762 NPC203343 C30H46O5 486.33 0.529 4.21 6.214 5 4 97.99 11 6 35 1 InChI=1S/C30H46O5/c1-17-7-11-28(23(33)34)13-14-30-16-29(30,22(28)27(17,6)35)12-9-20-25(4)15-18(31)21(32)24(2,3)19(25)8-10-26(20,30)5/h9,12,17-22,31-32,35H,7-8,10-11,13-16H2,1-6H3,(H,33,34)/t17-,18-,19+,20-,21-,22-,25+,26-,27-,28+,29-,30-/m1/s1 FJBWUBWZSSBDEN-XVNGACRRSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@@H]1O)(C)C)CC[C@@]1([C@@H]2C=C[C@@]23[C@]1(CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)C2)C NPC312075 Euscaphic Acid D CHEMBL1270451 49831543 UNPD34520 NPC312075 C30H46O5 486.33 0.529 4.21 6.214 5 4 97.99 11 6 35 1 InChI=1S/C30H46O5/c1-17-7-11-28(23(33)34)13-14-30-16-29(30,22(28)27(17,6)35)12-9-20-25(4)15-18(31)21(32)24(2,3)19(25)8-10-26(20,30)5/h9,12,17-22,31-32,35H,7-8,10-11,13-16H2,1-6H3,(H,33,34)/t17-,18-,19+,20-,21+,22-,25+,26-,27-,28+,29-,30-/m1/s1 FJBWUBWZSSBDEN-CTCWFQGOSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2C=C[C@@]23[C@]1(CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)C2)C NPC255589 Euscaphic Acid Methyl Ester methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL2089025 14314584 UNPD83234 NPC255589 C31H50O5 502.37 1.073 4.32 6.287 5 3 86.99 13 5 36 1 InChI=1S/C31H50O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,18,20-24,32-33,35H,10-17H2,1-8H3/t18-,20-,21+,22-,23-,24-,27+,28-,29-,30-,31+/m1/s1 RQWXHGLRDYGNGZ-VFBRRWPOSA-N COC(=O)[C@@]12CC[C@H]([C@@]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@H](C1(C)C)O)O)(C)O)C NPC246700 Eustifoline C 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methyl-9H-carbazol-3-ol CHEMBL2323765 14635307 UNPD173701 NPC246700 C23H27NO 333.21 2.8709 3.77 6.519 1 2 36.02 10 3 25 1 InChI=1S/C23H27NO/c1-15(2)6-5-7-16(3)8-10-18-22(25)13-12-21-23(18)19-14-17(4)9-11-20(19)24-21/h6,8-9,11-14,24-25H,5,7,10H2,1-4H3/b16-8+ MFGOZKCFDYMVEK-LZYBPNLTSA-N C/C(=C\Cc1c(O)ccc2c1c1cc(C)ccc1[nH]2)/CCC=C(C)C NPC141549 Euxanthone 2,7-dihydroxyxanthen-9-one CHEMBL448874 2836049 UNPD98357 NPC141549 C13H8O4 228.04 -1.3385 2.45 1.577 1 2 66.76 2 3 17 0 InChI=1S/C13H8O4/c14-7-1-3-11-9(5-7)13(16)10-6-8(15)2-4-12(10)17-11/h1-6,14-15H JXMFQSCZNDSWSX-UHFFFAOYSA-N Oc1ccc2c(c1)c(=O)c1c(o2)ccc(c1)O NPC153453 Evelynin 2-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione CHEMBL1224594 46938776 UNPD60368 NPC153453 C19H20O7 360.12 -1.1617 2.78 1.293 5 0 88.13 12 2 26 0 InChI=1S/C19H20O7/c1-23-15-8-5-11(9-16(15)24-2)13(20)7-6-12-14(21)10-17(25-3)18(22)19(12)26-4/h5,8-10H,6-7H2,1-4H3 RESAUZHVVYGGHO-UHFFFAOYSA-N COC1=CC(=O)C(=C(C1=O)OC)CCC(=O)c1ccc(c(c1)OC)OC NPC135601 Evodiamine CHEMBL486598 6971167 ZINC000002031813 7664 NPC135601 C19H17N3O 303.14 -0.5403 3.11 3.89 4 1 39.34 1 5 23 0 InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m1/s1 TXDUTHBFYKGSAH-GOSISDBHSA-N O=C1c2ccccc2N([C@@H]2N1CCc1c2[nH]c2c1cccc2)C NPC51633 Evofolin C (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-ol CHEMBL251915 44445795 ZINC000014505171 NPC51633 C14H18O2 218.13 1.4328 2.78 3.51 1 1 29.46 8 1 16 0 InChI=1S/C14H18O2/c1-12(2)9-11-16-14-7-5-13(6-8-14)4-3-10-15/h3-9,15H,10-11H2,1-2H3/b4-3+ ROCWIPIJKMWFFA-ONEGZZNKSA-N OC/C=C/c1ccc(cc1)OCC=C(C)C NPC101233 Excisanin A CHEMBL480677 11772488 ZINC000034043543 NPC101233 C20H30O5 350.21 -1.2604 3.11 0.511 5 4 97.99 7 4 25 0 InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1 NFENNPKUXFGPST-WEMBNSTNSA-N O[C@H]1C[C@H]2[C@]3(C)[C@@H](O)CCC([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C NPC148628 Excisanin B CHEMBL470766 13193213 ZINC000040891676 7674 NPC148628 C22H32O6 392.22 -0.8813 3.22 1.251 6 3 104.06 9 4 28 0 InChI=1S/C22H32O6/c1-10-17-12(28-11(2)23)8-14-21(5)13(20(3,4)7-6-15(21)24)9-16(25)22(14,18(10)26)19(17)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13+,14-,15-,16+,17+,19+,21+,22-/m0/s1 VAAUVQKKXHANPM-DQHXIWAQSA-N CC(=O)O[C@H]1C[C@@H]2[C@]3([C@@H]([C@@H]1C(=C)C3=O)O)[C@H](O)C[C@H]1[C@@]2(C)[C@@H](O)CCC1(C)C NPC149761 Excisanin C CHEMBL253559 15011613 ZINC000028972758 7675 NPC149761 C20H30O4 334.21 -1.0117 3.22 1.861 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-11-12-5-6-13-19(3)8-4-7-18(2,10-21)14(19)9-15(22)20(13,16(11)23)17(12)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13-,14+,15+,17+,18+,19-,20-/m0/s1 NAXAHKFDLHFVHY-YNDYFHGHSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)C NPC476168 Excisanin K CHEMBL550435 45270538 NPC476168 C20H30O4 334.21 -1.0117 3.22 1.228 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-11-12-4-5-14-19(3)13(18(2,10-21)8-7-15(19)22)6-9-20(14,16(11)23)17(12)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13+,14-,15-,17+,18+,19+,20+/m0/s1 IOLAXGYDTVZNNV-UGKKBRBKSA-N OC[C@@]1(C)CC[C@@H]([C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)C)O NPC93113 Excoecariphenol D CHEMBL1939386 57397230 UNPD206037 NPC93113 C46H36O31 1084.12 3.11 -3.246 20 16 505.24 19 77 2 InChI=1S/C46H36O31/c47-13-1-9(2-14(48)23(13)53)35(57)76-39-32-31-27(19(70-39)7-68-36(58)10-3-15(49)24(54)28-20(10)21-11(37(59)72-31)4-16(50)25(55)29(21)71-28)74-41(61)42-8-43(62)34(18(52)6-69-43)75-40(42)44(63,64)46(66,67)45(65)33(42)22-12(38(60)73-32)5-17(51)26(56)30(22)77-45/h1-5,18-19,27,31-34,39-40,47-56,62-67H,6-8H2/t18-,19-,27-,31+,32-,33-,34+,39+,40+,42-,43+,45-/m1/s1 KVXLJYHVDVUACG-AZNNVHTCSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c4c3c3c(C(=O)O[C@@H]5[C@H]1OC(=O)c1cc(O)c(c6c1[C@@H]1[C@]7(C(=O)O[C@H]25)C[C@]2(O)OC[C@H]([C@@H]2O[C@@H]7C(C([C@@]1(O6)O)(O)O)(O)O)O)O)cc(O)c(c3o4)O)O NPC85162 Exiguaflavone A (2S)-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one CHEMBL464368 15735861 UNPD171983 NPC85162 C25H28O6 424.19 0.5129 3.55 3.311 1 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-13(2)8-9-15(14(3)4)10-16-19(28)11-20(29)24-21(30)12-22(31-25(16)24)23-17(26)6-5-7-18(23)27/h5-8,11,15,22,26-29H,3,9-10,12H2,1-2,4H3/t15-,22+/m1/s1 FPUREMWTZVLZBZ-QRQCRPRQSA-N CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1c(O)cccc1O)O)C NPC125894 Exiguaflavone B (2S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one CHEMBL465402 15735862 UNPD164012 NPC125894 C26H30O6 438.2 0.9214 3.66 3.83 1 3 96.22 14 3 32 0 InChI=1S/C26H30O6/c1-14(2)9-10-16(15(3)4)11-17-22(31-5)12-20(29)25-21(30)13-23(32-26(17)25)24-18(27)7-6-8-19(24)28/h6-9,12,16,23,27-29H,3,10-11,13H2,1-2,4-5H3/t16-,23+/m1/s1 COKUCRXLRIRZQM-MWTRTKDXSA-N COc1cc(O)c2c(c1C[C@H](C(=C)C)CC=C(C)C)O[C@@H](CC2=O)c1c(O)cccc1O NPC76726 Fagomine (2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol CHEMBL108084 72259 ZINC000004098580 NPC76726 C6H13NO3 147.09 -2.2173 1.68 -0.757 4 4 72.72 4 1 10 0 InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/m1/s1 YZNNBIPIQWYLDM-HSUXUTPPSA-N OC[C@H]1NCC[C@H]([C@@H]1O)O NPC248884 Falcarindiol (3R,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol CHEMBL69018 5281148 UNPD60394 NPC248884 C17H24O2 260.18 0.2016 3.11 4.573 2 2 40.46 11 0 19 0 InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1 QWCNQXNAFCBLLV-YWALDVPYSA-N CCCCCCC/C=C\[C@@H](C#CC#C[C@@H](C=C)O)O NPC31194 Falcarindiol (8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8-diol CHEMBL1094112 46887429 NPC31194 C17H24O2 260.18 0.2016 3.11 4.573 2 2 40.46 11 0 19 0 InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16?,17-/m0/s1 QWCNQXNAFCBLLV-KJGFWLTQSA-N CCCCCCC/C=C\[C@@H](C#CC#CC(C=C)O)O NPC19834 Falcarinol (3S,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol CHEMBL368712 5469789 ZINC000044005644 33314 NPC19834 C17H24O 244.18 1.0335 3.22 6.197 1 1 20.23 10 0 18 1 InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1 UGJAEDFOKNAMQD-MQNTZWLQSA-N CCCCCCC/C=C\CC#CC#C[C@H](C=C)O NPC115284 Fanchinin CHEMBL176045 73078 UNPD42060 24187 NPC115284 C38H42N2O6 622.3 0.274 4.76 6.098 2 0 61.86 10 6 46 1 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 WVTKBKWTSCPRNU-KYJUHHDHSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C NPC217748 Fangchinoline CHEMBL504256 73481 ZINC000038148193 13707 NPC217748 C37H40N2O6 608.29 -0.1345 4.65 5.579 2 1 72.86 9 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 IIQSJHUEZBTSAT-VMPREFPWSA-N COc1cc2CCN([C@@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C NPC14697 Farnesiferol C 7-[(E)-3-methyl-5-[(1R,3R,4S)-2,2,4-trimethyl-7-oxabicyclo[2.2.1]heptan-3-yl]pent-2-enoxy]chromen-2-one CHEMBL177697 15559239 ZINC000028107226 NPC14697 C24H30O4 382.21 2.1573 3.66 5.319 2 0 44.76 10 4 28 1 InChI=1S/C24H30O4/c1-16(5-9-20-23(2,3)21-11-13-24(20,4)28-21)12-14-26-18-8-6-17-7-10-22(25)27-19(17)15-18/h6-8,10,12,15,20-21H,5,9,11,13-14H2,1-4H3/b16-12+/t20-,21-,24+/m1/s1 OCHZHKVSLMBEJP-QYQYHAIPSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H]1[C@]2(C)CC[C@H](C1(C)C)O2 NPC103213 Farnesol (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol CHEMBL25308 445070 UNPD51627 40773 NPC103213 C15H26O 222.2 3.5719 3 4.346 1 1 20.23 12 0 16 0 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ CRDAMVZIKSXKFV-YFVJMOTDSA-N OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C NPC283849 Fatsiaside A1 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL444982 13878127 ZINC000044281721 NPC283849 C35H56O7 588.4 0.8936 4.54 8.187 7 4 116.45 14 6 42 1 InChI=1S/C35H56O7/c1-30(2)14-16-35(29(39)40)17-15-33(6)20(21(35)18-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)42-28-27(38)26(37)22(36)19-41-28/h8,21-28,36-38H,9-19H2,1-7H3,(H,39,40)/t21-,22-,23-,24+,25-,26-,27+,28-,32-,33+,34+,35-/m0/s1 HZLWUYJLOIAQFC-HRDZKRTASA-N O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC289905 Fdm A (8S)-4',9,9'-trihydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,2'-cyclopenta[g]naphthalene]-1,1',3',5',8'-pentone CHEMBL256952 9937086 UNPD64422 NPC289905 C30H21NO9 539.12 -1.9038 3.66 1.393 6 4 171.32 9 6 40 0 InChI=1S/C30H21NO9/c1-3-4-5-6-14-10-13-9-12-7-8-30(22(12)26(36)17(13)29(39)31-14)27(37)20-21(28(30)38)25(35)19-18(24(20)34)15(32)11-16(40-2)23(19)33/h3-6,9-11,34-36H,7-8H2,1-2H3,(H,31,39)/b4-3+,6-5+/t30-/m0/s1 BZONSJUONOFNNP-MHSJTTIKSA-N C/C=C/C=C/c1nc(O)c2c(c1)cc1c(c2O)[C@@]2(CC1)C(=O)c1c(C2=O)c(O)c2c(c1O)C(=O)C=C(C2=O)OC NPC302807 Fdm E (8R)-5',8',9,9',10'-pentahydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,3'-anthracene]-1,1',2',4'-tetrone CHEMBL255899 44448279 UNPD33220 NPC302807 C31H23NO10 569.13 -2.4749 3.66 0.724 4 6 194.71 11 6 42 1 InChI=1S/C31H23NO10/c1-3-4-5-6-14-10-13-9-12-7-8-31(22(12)26(37)17(13)30(41)32-14)28(39)21-20(27(38)29(31)40)24(35)18-15(33)11-16(42-2)23(34)19(18)25(21)36/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,41)/b4-3+,6-5+/t31-/m1/s1 CBYHZVAGTILQJR-GSIWLMKGSA-N C/C=C/C=C/c1nc(O)c2c(c1)cc1c(c2O)[C@@]2(CC1)C(=O)C(=O)c1c(C2=O)c(O)c2c(c1O)c(O)cc(c2O)OC NPC93071 Ferrugicadinol (4bS,8aS,10S)-10-[[(4aR,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol CHEMBL465221 11562492 ZINC000044404728 20447 NPC93071 C35H54O2 506.41 1.8045 5.09 12.181 1 2 40.46 14 5 37 1 InChI=1S/C35H54O2/c1-21(2)25-12-15-35(8,37)29-11-10-23(17-28(25)29)16-24-18-32-33(5,6)13-9-14-34(32,7)30-20-31(36)26(22(3)4)19-27(24)30/h17,19-22,24-25,28-29,32,36-37H,9-16,18H2,1-8H3/t24-,25+,28+,29-,32+,34-,35-/m1/s1 ZBJRPMGEEOSMIM-IKCQQGRZSA-N CC([C@@H]1CC[C@@]([C@H]2[C@H]1C=C(CC2)C[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C)(C)O)C NPC126002 Ferrugieudesmol (4bS,8aS,10R)-10-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol CHEMBL508557 11994700 UNPD133064 NPC126002 C35H54O2 506.41 2.178 5.09 12.579 1 2 40.46 13 5 37 1 InChI=1S/C35H54O2/c1-21(2)24-18-25-26(19-31-32(4,5)14-10-15-35(31,9)29(25)20-30(24)36)27-12-11-22(3)28-17-23(33(6,7)37)13-16-34(27,28)8/h18,20-21,23,26-28,31,36-37H,3,10-17,19H2,1-2,4-9H3/t23-,26+,27+,28+,31+,34+,35-/m1/s1 QJDFWYBXQNDEJQ-RPABJFINSA-N C=C1CC[C@H]([C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C NPC260323 Ferruginol (4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol CHEMBL197308 442027 ZINC000004097893 33037 NPC260323 C20H30O 286.23 1.3229 3.55 8.211 0 1 20.23 7 3 21 1 InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1 QXNWVJOHUAQHLM-AZUAARDMSA-N CC(c1cc2CC[C@@H]3[C@](c2cc1O)(C)CCCC3(C)C)C NPC70744 Ferulic Acid (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid CHEMBL32749 445858 UNPD12047 34601 NPC70744 C10H10O4 194.06 -0.3908 2.12 1.231 2 2 66.76 6 1 14 0 InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ KSEBMYQBYZTDHS-HWKANZROSA-N COc1cc(/C=C/C(=O)O)ccc1O NPC138438 Ficuseptamine B 6-(dimethylamino)-1-(3-hydroxy-4-methoxyphenyl)hexan-1-one CHEMBL1088609 44614017 UNPD122272 NPC138438 C15H23NO3 265.17 -1.3757 2.67 1.648 2 1 49.77 12 1 19 0 InChI=1S/C15H23NO3/c1-16(2)10-6-4-5-7-13(17)12-8-9-15(19-3)14(18)11-12/h8-9,11,18H,4-7,10H2,1-3H3 KHPBRJKLVIUPRG-UHFFFAOYSA-N COc1ccc(cc1O)C(=O)CCCCCN(C)C NPC114119 Ficusesquilignan A (1R,2S)-2-[4-[(3R,3aS,6R,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol CHEMBL1760589 54580061 UNPD151845 NPC114119 C31H36O11 584.23 -3.2897 3.66 1.283 4 4 145.53 19 5 42 1 InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(34)27(13-32)42-22-8-6-17(10-24(22)37-2)30-19-14-41-31(20(19)15-40-30)18-11-25(38-3)29(35)26(12-18)39-4/h5-12,19-20,27-28,30-35H,13-15H2,1-4H3/t19-,20-,27+,28-,30+,31+/m1/s1 PFZFCRCFYYFTPE-RWMYVIIASA-N OC[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)O NPC151656 Fimbriol B 4-methoxyphenanthrene-2,3,5-triol CHEMBL254188 23900101 ZINC000014650833 NPC151656 C15H12O4 256.07 -1.4327 2.67 2.589 0 3 69.92 5 3 19 0 InChI=1S/C15H12O4/c1-19-15-13-9(7-11(17)14(15)18)6-5-8-3-2-4-10(16)12(8)13/h2-7,16-18H,1H3 XXYVUERYPGSDCY-UHFFFAOYSA-N COc1c(O)c(O)cc2c1c1c(O)cccc1cc2 NPC222307 Fischerosides A CHEMBL1813581 53360347 UNPD202050 NPC222307 C28H40O11 552.26 -1.8978 3.33 -0.819 11 6 183.21 17 5 39 2 InChI=1S/C28H40O11/c1-12-6-18-26(35,23(12)34)9-15(11-37-24-21(33)20(32)19(31)17(10-29)38-24)7-16-22-25(4,5)27(22,39-14(3)30)8-13(2)28(16,18)36/h6-7,13,16-22,24,29,31-33,35-36H,8-11H2,1-5H3/t13-,16+,17-,18-,19-,20+,21-,22-,24-,26-,27+,28-/m1/s1 JMDGBSYRPFFZBO-WHDWRCRCSA-N OC[C@H]1O[C@@H](OCC2=C[C@H]3[C@H]4[C@@](C4(C)C)(OC(=O)C)C[C@H]([C@@]3([C@H]3[C@@](C2)(O)C(=O)C(=C3)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC102367 Fischerosides B CHEMBL1813582 53360348 UNPD202052 NPC102367 C35H44O15 704.27 -2.9095 3.66 -0.426 12 8 249.97 22 6 50 2 InChI=1S/C35H44O15/c1-14-6-23-33(45,29(14)43)11-17(7-19-28-32(4,5)34(28,50-16(3)36)10-15(2)35(19,23)46)12-48-31-27(42)26(41)25(40)22(49-31)13-47-30(44)18-8-20(37)24(39)21(38)9-18/h6-9,15,19,22-23,25-28,31,37-42,45-46H,10-13H2,1-5H3/t15-,19+,22-,23-,25-,26+,27-,28-,31-,33-,34+,35-/m1/s1 HILKKSGKHWLFAN-QWOHJRRRSA-N CC(=O)O[C@@]12C[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)C[C@]1([C@H]3C=C(C1=O)C)O)O NPC270109 Fischerosides C CHEMBL1813583 53360349 UNPD202051 NPC270109 C28H40O12 568.25 -2.4709 3.22 -1.849 12 7 203.44 18 5 40 2 InChI=1S/C28H40O12/c1-11-6-17-26(36,22(11)34)8-14(10-38-24-20(33)19(32)18(31)16(9-29)39-24)7-15-21-25(4,5)28(21,40-13(3)30)23(35)12(2)27(15,17)37/h6-7,12,15-21,23-24,29,31-33,35-37H,8-10H2,1-5H3/t12-,15+,16-,17-,18-,19+,20-,21-,23-,24-,26-,27-,28-/m1/s1 BOMSGJZXLXXNID-AAONQXFQSA-N OC[C@H]1O[C@@H](OCC2=C[C@H]3[C@@H]4C([C@]4(OC(=O)C)[C@@H]([C@H]([C@@]3([C@H]3[C@@](C2)(O)C(=O)C(=C3)C)O)C)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC51443 Fisetin 2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one CHEMBL31574 5281614 ZINC000000039111 NPC51443 C15H10O6 286.05 -2.3409 2.45 2.344 2 4 107.22 5 3 21 0 InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H XHEFDIBZLJXQHF-UHFFFAOYSA-N Oc1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O NPC299923 Fisetin Tetramethyl Ether 2-(3,4-dimethoxyphenyl)-3,7-dimethoxychromen-4-one CHEMBL575808 631171 UNPD17753 39122 NPC299923 C19H18O6 342.11 -1.0509 2.89 3.364 2 0 63.22 9 3 25 0 InChI=1S/C19H18O6/c1-21-12-6-7-13-15(10-12)25-18(19(24-4)17(13)20)11-5-8-14(22-2)16(9-11)23-3/h5-10H,1-4H3 NAMFTZBUZYVNST-UHFFFAOYSA-N COc1ccc2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC NPC314329 Flavanone 2-phenyl-2,3-dihydrochromen-4-one CHEMBL274318 10251 NPC314329 C15H12O2 224.08 -0.4335 2.89 4.63 1 0 26.3 1 3 17 0 InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 ZONYXWQDUYMKFB-UHFFFAOYSA-N O=C1CC(Oc2c1cccc2)c1ccccc1 NPC200557 Flavanthridin 5,7-dimethoxy-9,10-dihydrophenanthrene-2,6-diol CHEMBL1082453 14777891 UNPD43208 NPC200557 C16H16O4 272.1 -0.8994 2.78 2.252 0 2 58.92 6 3 20 0 InChI=1S/C16H16O4/c1-19-13-8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(20-2)15(13)18/h5-8,17-18H,3-4H2,1-2H3 SOHTUOALNFQEMJ-UHFFFAOYSA-N COc1c(O)c(OC)cc2c1c1ccc(cc1CC2)O NPC242294 Flavokawain A (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one CHEMBL243829 5355469 ZINC000004100760 7817 NPC242294 C18H18O5 314.12 -0.5184 2.89 3.358 1 1 64.99 10 2 23 0 InChI=1S/C18H18O5/c1-21-13-7-4-12(5-8-13)6-9-15(19)18-16(20)10-14(22-2)11-17(18)23-3/h4-11,20H,1-3H3/b9-6+ CGIBCVBDFUTMPT-RMKNXTFCSA-N COc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1OC)OC NPC188646 Flavokawain B (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one CHEMBL104255 5356121 ZINC000004164657 35804 NPC188646 C17H16O4 284.1 -0.4666 2.89 4.857 1 1 55.76 8 2 21 0 InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+ QKQLSQLKXBHUSO-CMDGGOBGSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1 NPC263670 Flavokawain C (E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL251958 6293081 UNPD90335 NPC263670 C17H16O5 300.1 -0.9269 2.78 2.839 1 2 75.99 9 2 22 0 InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+ UXUFMIJZNYXWDX-VMPITWQZSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O NPC32298 Flavone 2-phenylchromen-4-one CHEMBL275638 10680 UNPD33417 7818 NPC32298 C15H10O2 222.07 -0.5036 2.89 5.3 1 0 26.3 1 3 17 1 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H VHBFFQKBGNRLFZ-UHFFFAOYSA-N O=c1cc(oc2c1cccc2)c1ccccc1 NPC93730 Flavonol 3-hydroxy-2-phenylchromen-4-one CHEMBL294009 11349 UNPD105361 NPC93730 C15H10O3 238.06 -0.96 2.78 5.648 2 1 46.53 2 3 18 1 InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H HVQAJTFOCKOKIN-UHFFFAOYSA-N O=c1c(O)c(oc2c1cccc2)c1ccccc1 NPC165964 Flazine 1-[5-(hydroxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid CHEMBL1822160 5377686 UNPD62907 29234 NPC165964 C17H12N2O4 308.08 -1.263 2.67 2.417 5 3 99.35 5 4 23 0 InChI=1S/C17H12N2O4/c20-8-9-5-6-14(23-9)16-15-11(7-13(19-16)17(21)22)10-3-1-2-4-12(10)18-15/h1-7,18,20H,8H2,(H,21,22) USBWYUYKHHILLZ-UHFFFAOYSA-N OCc1ccc(o1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)O NPC195621 Flemichin D (8S)-8-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one CHEMBL550565 124344 UNPD5122 NPC195621 C25H26O6 422.17 0.9708 3.55 2.804 1 3 96.22 10 4 31 0 InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(17)21)15-8-6-14(26)11-18(15)27/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1 DFVFCZXJTRKRPI-FQEVSTJZSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1ccc(cc1O)O)C NPC256406 Flemingsin 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one CHEMBL2442946 15719494 UNPD126274 NPC256406 C26H28O6 436.19 1.6554 3.66 4.008 1 3 96.22 14 3 32 0 InChI=1S/C26H28O6/c1-14(2)6-9-17-23(28)18(10-7-15(3)4)26-22(24(17)29)25(30)19(13-32-26)16-8-11-20(27)21(12-16)31-5/h6-8,11-13,27-29H,9-10H2,1-5H3 HTHLDJJBNQWUJJ-UHFFFAOYSA-N COc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2CC=C(C)C)O)CC=C(C)C NPC28241 Flemiphilippinin A 7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one CHEMBL2442948 10074228 ZINC000015216702 NPC28241 C30H32O6 488.22 2.1637 4.1 5.901 1 3 96.22 14 4 36 1 InChI=1S/C30H32O6/c1-8-29(4,5)23-14-19-25(33)24-26(34)20(17-10-12-21(31)22(32)13-17)15-35-28(24)18(11-9-16(2)3)27(19)36-30(23,6)7/h8-10,12-15,31-33H,1,11H2,2-7H3 VBTMMYSERQFPPK-UHFFFAOYSA-N C=CC(C1=Cc2c(OC1(C)C)c(CC=C(C)C)c1c(c2O)c(=O)c(co1)c1ccc(c(c1)O)O)(C)C NPC188403 Flemiphilippinin E 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-3-(2-methylbut-3-en-2-yl)-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one CHEMBL2442949 73355670 UNPD97617 NPC188403 C30H32O5 472.22 2.624 4.21 6.435 1 2 75.99 13 4 35 1 InChI=1S/C30H32O5/c1-8-29(4,5)23-15-21-25(32)24-26(33)22(18-10-12-19(31)13-11-18)16-34-28(24)20(14-9-17(2)3)27(21)35-30(23,6)7/h8-13,15-16,31-32H,1,14H2,2-7H3 RREXXCHIBJFPKH-UHFFFAOYSA-N C=CC(C1=Cc2c(OC1(C)C)c(CC=C(C)C)c1c(c2O)c(=O)c(co1)c1ccc(cc1)O)(C)C NPC173250 Flindersiamine CHEMBL503519 68221 ZINC000000900182 7828 NPC173250 C14H11NO5 273.06 -0.5604 2.34 1.107 1 0 62.95 4 4 20 0 InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-10-8(11)5-9-12(13(10)17-2)20-6-19-9/h3-5H,6H2,1-2H3 IMJCEVWDXKCHOI-UHFFFAOYSA-N COc1c2OCOc2cc2c1nc1occc1c2OC NPC288943 Flindersine 2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one CHEMBL1507844 68230 ZINC000008579393 7829 NPC288943 C14H13NO2 227.09 0.4475 2.67 3.002 1 1 42.35 3 3 17 0 InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) PXNMNABLQWUMCX-UHFFFAOYSA-N Oc1nc2ccccc2c2c1C=CC(O2)(C)C NPC40649 Flopropione 1-(2,4,6-trihydroxyphenyl)propan-1-one CHEMBL1605835 3362 UNPD116500 NPC40649 C9H10O4 182.06 -1.5586 2.01 0.52 1 3 77.76 6 1 13 0 InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3 PTHLEKANMPKYDB-UHFFFAOYSA-N CCC(=O)c1c(O)cc(cc1O)O NPC8431 Floralginsenoside Ta (6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-1-en-3-one CHEMBL583814 46224641 UNPD25452 NPC8431 C36H60O10 652.42 -0.8652 4.32 3.475 10 7 177.14 22 5 46 1 InChI=1S/C36H60O10/c1-18(2)20(38)10-14-36(8,46-31-29(44)28(43)27(42)23(17-37)45-31)19-9-13-34(6)26(19)21(39)15-24-33(5)12-11-25(41)32(3,4)30(33)22(40)16-35(24,34)7/h19,21-31,37,39-44H,1,9-17H2,2-8H3/t19-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1 WASDVSJZUWYOKU-ZWRGRXQVSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC(=O)C(=C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC176208 Flueggrene A 6-hydroxy-1,1,7-trimethyl-3,4-dihydrophenanthren-2-one CHEMBL3105397 73212506 UNPD223814 NPC176208 C17H18O2 254.13 0.9293 3.11 3.476 1 1 37.3 4 3 19 0 InChI=1S/C17H18O2/c1-10-8-11-4-6-14-12(13(11)9-15(10)18)5-7-16(19)17(14,2)3/h4,6,8-9,18H,5,7H2,1-3H3 AFACAVFCDGVGIB-UHFFFAOYSA-N O=C1CCc2c(C1(C)C)ccc1c2cc(O)c(c1)C NPC255345 Fluoranthene fluoranthene CHEMBL355014 9154 ZINC000008585874 NPC255345 C16H10 202.08 0 3.22 8.336 0 0 0 0 4 16 1 InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H GVEPBJHOBDJJJI-UHFFFAOYSA-N c1ccc2c(c1)c1cccc3c1c2ccc3 NPC75844 Fluorouracil 5-fluoro-1H-pyrimidine-2,4-dione CHEMBL185 3385 ZINC000038212689 NPC75844 C4H3FN2O2 130.02 -0.4409 1.35 -0.503 2 2 66.24 3 1 9 0 InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) GHASVSINZRGABV-UHFFFAOYSA-N Oc1ncc(c(n1)O)F NPC328267 Fluoxetine N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine CHEMBL41 3386 NPC328267 C17H18F3NO 309.13 0.2991 2.78 6.383 1 1 21.26 11 2 22 1 InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 RTHCYVBBDHJXIQ-UHFFFAOYSA-N CNCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F NPC139067 Fokienagarofuran A CHEMBL504778 11571180 UNPD174377 NPC139067 C40H42O11 698.27 -0.5019 4.65 10.646 11 0 140.73 19 6 51 3 InChI=1S/C40H42O11/c1-24-21-31(49-36(44)28-17-11-7-12-18-28)34(48-26(3)42)39(23-46-35(43)27-15-9-6-10-16-27)32(50-37(45)29-19-13-8-14-20-29)22-30-33(47-25(2)41)40(24,39)51-38(30,4)5/h6-20,24,30-34H,21-23H2,1-5H3/t24-,30-,31+,32+,33-,34+,39-,40-/m1/s1 NDGTVMJNLFEYMW-NPIRVHPYSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]([C@@]23[C@]1(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)C)C(O2)(C)C)C NPC67777 Fokienagarofuran D CHEMBL487597 11578600 UNPD31243 NPC67777 C45H44O11 760.29 -0.5118 5.2 13.392 11 0 140.73 19 7 56 3 InChI=1S/C45H44O11/c1-28-25-35(53-40(48)31-19-11-6-12-20-31)38(52-29(2)46)44(27-51-39(47)30-17-9-5-10-18-30)36(54-41(49)32-21-13-7-14-22-32)26-34-37(45(28,44)56-43(34,3)4)55-42(50)33-23-15-8-16-24-33/h5-24,28,34-38H,25-27H2,1-4H3/t28-,34-,35+,36+,37-,38+,44-,45-/m1/s1 CZZSDKFRUYZLHU-DQSPPWPVSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]([C@@]23[C@]1(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C NPC147983 Folic Acid (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid CHEMBL1622 6037 ZINC000008577218 NPC147983 C19H19N7O6 441.14 -2.6195 2.12 0.045 13 7 209.98 13 3 32 2 InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 OVBPIULPVIDEAO-LBPRGKRZSA-N OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(=N)[nH]2 NPC198154 Folitenol CHEMBL551155 15840592 ZINC000015217330 NPC198154 C25H26O4 390.18 1.6718 3.77 4.665 0 1 47.92 7 5 29 0 InChI=1S/C25H26O4/c1-14(2)5-6-15-11-18-22(12-20(15)26)27-13-19-16-7-8-21-17(23(16)28-24(18)19)9-10-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3/t19-,24-/m0/s1 XERSCIKBWOLVNC-CYFREDJKSA-N CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1ccc1c2C=CC(O1)(C)C)C NPC15826 Fomepizole 4-methyl-1H-pyrazole CHEMBL1308 3406 35252 NPC15826 C4H6N2 82.05 0.2216 1.68 0.733 2 1 28.68 1 1 6 0 InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) RIKMMFOAQPJVMX-UHFFFAOYSA-N Cc1c[nH]nc1 NPC10467 Formonetin 6,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one CHEMBL239028 5281812 ZINC000006484559 NPC10467 C16H12O5 284.07 -1.6391 2.67 2.46 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-10-4-2-9(3-5-10)12-8-21-15-7-14(18)13(17)6-11(15)16(12)19/h2-8,17-18H,1H3 GCWOYVFHJDNKIN-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)O)O NPC209560 Formononetin 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one CHEMBL242341 5280378 ZINC000018847036 NPC209560 C16H12O4 268.07 -1.1788 2.78 2.994 1 1 55.76 4 3 20 0 InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 HKQYGTCOTHHOMP-UHFFFAOYSA-N COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O NPC81515 Forsythiaside [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL504363 5281773 ZINC000008234345 NPC81515 C29H36O15 624.21 -4.2978 3 0.227 11 9 245.29 21 4 44 3 InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 DTOUWTJYUCZJQD-UJERWXFOSA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O NPC98776 Frangulin B 3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-1,8-dihydroxy-6-methylanthracene-9,10-dione CHEMBL496999 442744 ZINC000004098675 7939 NPC98776 C20H18O9 402.1 -2.6752 2.67 -0.244 6 5 153.75 9 4 29 0 InChI=1S/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m0/s1 AEQMIFRODRFTJF-SLFFLAALSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C NPC95162 Fraxetin 7,8-dihydroxy-6-methoxychromen-2-one CHEMBL54909 5273569 ZINC000000113309 7941 NPC95162 C10H8O5 208.04 -0.7024 2.01 0.554 1 2 75.99 4 2 15 0 InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 HAVWRBANWNTOJX-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c(c1O)O NPC148835 Fraxidin 8-hydroxy-6,7-dimethoxychromen-2-one CHEMBL2334351 3083616 ZINC000002566165 7942 NPC148835 C11H10O5 222.05 -0.2939 2.12 0.644 1 1 64.99 5 2 16 0 InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)9(13)11(7)15-2/h3-5,13H,1-2H3 QNFBKOHHLAWWTC-UHFFFAOYSA-N COc1c(OC)cc2c(c1O)oc(=O)cc2 NPC244799 Fraxidin Methyl Ether 6,7,8-trimethoxychromen-2-one CHEMBL253551 3083928 ZINC000002516970 NPC244799 C12H12O5 236.07 0.1146 2.23 1.163 1 0 53.99 6 2 17 0 InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3 RAYQKHLZHPFYEJ-UHFFFAOYSA-N COc1c(OC)c(OC)cc2c1oc(=O)cc2 NPC213197 Fraxine 7-hydroxy-6-methoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one CHEMBL293864 5273568 ZINC000004027246 23515 NPC213197 C16H18O10 370.09 -2.4493 2.12 -0.983 6 5 155.14 10 3 26 0 InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3/t8-,10-,12+,13-,16+/m1/s1 CRSFLLTWRCYNNX-QBNNUVSCSA-N OC[C@H]1O[C@@H](Oc2c(O)c(OC)cc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O NPC95567 Fraxinellone (3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one CHEMBL257170 124039 ZINC000000265490 NPC95567 C14H16O3 232.11 0.532 2.67 2.072 2 0 39.44 3 3 17 0 InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1 XYYAFLHHHZVPRN-GXTWGEPZSA-N CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)c1cocc1 NPC474983 Fremontin Tetraacetate [5-acetyloxy-3-[4,5-diacetyloxy-2-(2-methylbut-3-en-2-yl)phenyl]-4-oxochromen-7-yl] acetate CHEMBL491160 44566227 NPC474983 C28H26O10 522.15 0.6302 3.44 5.52 5 0 131.5 17 3 38 2 InChI=1S/C28H26O10/c1-8-28(6,7)21-12-23(37-16(4)31)22(36-15(3)30)11-19(21)20-13-34-24-9-18(35-14(2)29)10-25(38-17(5)32)26(24)27(20)33/h8-13H,1H2,2-7H3 GXUDMRDICMYDQL-UHFFFAOYSA-N C=CC(c1cc(OC(=O)C)c(cc1c1coc2c(c1=O)c(OC(=O)C)cc(c2)OC(=O)C)OC(=O)C)(C)C NPC178541 Friedelin-3,4-Lactone CHEMBL1641908 14105790 ZINC000034226592 NPC178541 C30H50O2 442.38 3.0963 4.54 12.373 2 0 26.3 8 5 32 1 InChI=1S/C30H50O2/c1-20-27(5)12-11-22-28(6,21(27)9-10-24(31)32-20)16-18-30(8)23-19-25(2,3)13-14-26(23,4)15-17-29(22,30)7/h20-23H,9-19H2,1-8H3/t20-,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1 UYYLYVBSUPHXSX-PFTFKKIYSA-N O=C1CC[C@@H]2[C@]([C@H](O1)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C NPC307063 Friedeline (4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one CHEMBL485998 91472 ZINC000004097720 33709 NPC307063 C30H50O 426.39 3.2175 4.65 12.613 1 0 17.07 8 5 31 1 InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 OFMXGFHWLZPCFL-SVRPQWSVSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C NPC236112 Fruticoside A (2R,3R,4S,5S,9R,10S,13R,14R,17R)-17-[(2R)-1-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol CHEMBL1782590 53355688 UNPD201326 NPC236112 C29H48O3 444.36 1.2002 4.32 7.804 3 3 60.69 14 4 32 1 InChI=1S/C29H48O3/c1-17(2)18(3)7-8-20(16-30)23-11-12-24-21-9-10-22-19(4)27(32)26(31)15-29(22,6)25(21)13-14-28(23,24)5/h9,17,19-20,22-27,30-32H,3,7-8,10-16H2,1-2,4-6H3/t19-,20-,22-,23+,24-,25-,26+,27+,28+,29-/m0/s1 OJCFPYLTKWNLCE-CBUQHMQYSA-N OC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H]([C@H]2C)O)CCC(=C)C(C)C NPC271385 Fucosyltransferase V 1,6-dihydroxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione CHEMBL464360 99649 ZINC000004098672 30393 NPC271385 C21H20O10 432.11 -3.0134 2.67 -0.444 7 6 173.98 10 4 31 1 InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3/t13-,17-,19+,20-,21-/m1/s1 HSWIRQIYASIOBE-JNHRPPPUSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC474726 Fukanedone C (3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-5-[(4E)-4,8-dimethyl-6-oxonona-4,7-dienyl]-4,5-dimethyloxolan-2-one CHEMBL480489 11350513 NPC474726 C24H30O6 414.2 0.891 3.44 3.247 4 2 100.9 15 2 30 0 InChI=1S/C24H30O6/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21(23(29)30-24)22(28)19-9-8-17(25)13-20(19)27/h8-9,11-13,16,21,25,27H,6-7,10H2,1-5H3/b15-12+/t16-,21+,24-/m1/s1 OFAXVXGIEWFHQV-UZJAXVDTSA-N C/C(=C\C(=O)C=C(C)C)/CCC[C@@]1(C)OC(=O)[C@@H]([C@H]1C)C(=O)c1ccc(cc1O)O NPC475955 Fukanedone D (3S,4R,5R)-3-(2,4-dihydroxybenzoyl)-5-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dienyl]-4,5-dimethyloxolan-2-one CHEMBL519597 11200812 NPC475955 C24H30O6 414.2 0.891 3.44 3.247 4 2 100.9 15 2 30 0 InChI=1S/C24H30O6/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21(23(29)30-24)22(28)19-9-8-17(25)13-20(19)27/h8-9,11-13,16,21,25,27H,6-7,10H2,1-5H3/b15-12-/t16-,21+,24-/m1/s1 OFAXVXGIEWFHQV-RODQJHSISA-N C/C(=C/C(=O)C=C(C)C)/CCC[C@@]1(C)OC(=O)[C@@H]([C@H]1C)C(=O)c1ccc(cc1O)O NPC148738 Fukanefuromarin A (2R,3S)-2-[(4E)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one CHEMBL510366 5324512 UNPD30768 7981 NPC148738 C24H28O5 396.19 1.4311 3.55 4.221 3 1 72.83 12 3 29 0 InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12+/t16-,24+/m0/s1 NWTCYOAKBSTWBB-RHUXRCPJSA-N C/C(=C\C(=O)C=C(C)C)/CCC[C@@]1(C)Oc2c([C@@H]1C)c(=O)oc1c2ccc(c1)O NPC327612 Fukanefuromarin B (2R,3R)-2-[(4E)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one CHEMBL516720 10340706 NPC327612 C24H28O5 396.19 1.4311 3.55 4.221 3 1 72.83 12 3 29 0 InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12+/t16-,24-/m1/s1 NWTCYOAKBSTWBB-NDIQIQBTSA-N C/C(=C\C(=O)C=C(C)C)/CCC[C@@]1(C)Oc2c([C@H]1C)c(=O)oc1c2ccc(c1)O NPC73078 Fukanefuromarin C (2R,3S)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one CHEMBL464738 10250145 UNPD26464 NPC73078 C24H28O5 396.19 1.4311 3.55 4.221 3 1 72.83 12 3 29 0 InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12-/t16-,24+/m0/s1 NWTCYOAKBSTWBB-NWMOAKGTSA-N C/C(=C/C(=O)C=C(C)C)/CCC[C@@]1(C)Oc2c([C@@H]1C)c(=O)oc1c2ccc(c1)O NPC319870 Fukanefuromarin D (2R,3R)-2-[(4Z)-4,8-dimethyl-6-oxonona-4,7-dienyl]-7-hydroxy-2,3-dimethyl-3H-furo[3,2-c]chromen-4-one CHEMBL516698 9978057 NPC319870 C24H28O5 396.19 1.4311 3.55 4.221 3 1 72.83 12 3 29 0 InChI=1S/C24H28O5/c1-14(2)11-18(26)12-15(3)7-6-10-24(5)16(4)21-22(29-24)19-9-8-17(25)13-20(19)28-23(21)27/h8-9,11-13,16,25H,6-7,10H2,1-5H3/b15-12-/t16-,24-/m1/s1 NWTCYOAKBSTWBB-AFVAUOOZSA-N C/C(=C/C(=O)C=C(C)C)/CCC[C@@]1(C)Oc2c([C@H]1C)c(=O)oc1c2ccc(c1)O NPC474289 Fukanemarin A 7-hydroxy-3-[(3E,6E)-3,7,11-trimethyl-9-oxododeca-3,6,10-trien-2-yl]chromen-2-one CHEMBL464739 44566692 NPC474289 C24H28O4 380.2 3.2373 3.66 4.941 2 1 63.6 13 2 28 0 InChI=1S/C24H28O4/c1-15(2)11-21(26)12-16(3)7-6-8-17(4)18(5)22-13-19-9-10-20(25)14-23(19)28-24(22)27/h7-11,13-14,18,25H,6,12H2,1-5H3/b16-7+,17-8+ NELRHPUZXIHWPT-GDWCLCACSA-N C/C(=C\C/C=C(/C(c1cc2ccc(cc2oc1=O)O)C)\C)/CC(=O)C=C(C)C NPC179505 Fukinolic Acid (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid CHEMBL487192 6441059 UNPD16826 30980 NPC179505 C20H18O11 434.08 -2.6319 2.45 0.546 7 7 202.05 16 2 31 1 InChI=1S/C20H18O11/c21-12-4-1-10(7-14(12)23)3-6-16(25)31-17(18(26)27)20(30,19(28)29)9-11-2-5-13(22)15(24)8-11/h1-8,17,21-24,30H,9H2,(H,26,27)(H,28,29)/b6-3+/t17-,20-/m1/s1 ACYXDIZTQDLTCB-UVIKLTKHSA-N O=C(O[C@@H]([C@@](C(=O)O)(Cc1ccc(c(c1)O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC224651 Fumaric Acid (E)-but-2-enedioic acid CHEMBL503160 444972;21883788 UNPD151826 NPC224651 C4H4O4 116.01 -0.2252 1.46 -0.416 4 2 74.6 4 0 8 0 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ VZCYOOQTPOCHFL-OWOJBTEDSA-N OC(=O)/C=C/C(=O)O NPC147824 Furan-2(5H)-One 2H-furan-5-one CHEMBL166223 10341 NPC147824 C4H4O2 84.02 0.2816 1.68 0.308 2 0 26.3 0 1 6 0 InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2 VIHAEDVKXSOUAT-UHFFFAOYSA-N C1OC(=O)C=C1 NPC229387 Furan-2-Ylmethyl Acetate furan-2-ylmethyl acetate CHEMBL1522321 12170 ZINC000000388413 NPC229387 C7H8O3 140.05 -0.2237 1.9 1.123 2 0 39.44 4 1 10 0 InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3 CKOYRRWBOKMNRG-UHFFFAOYSA-N CC(=O)OCc1ccco1 NPC160294 Furan-3-Carbaldehyde furan-3-carbaldehyde CHEMBL2228160 10351 37527 NPC160294 C5H4O2 96.02 -0.3465 1.79 0.669 1 0 30.21 1 1 7 0 InChI=1S/C5H4O2/c6-3-5-1-2-7-4-5/h1-4H AZVSIHIBYRHSLB-UHFFFAOYSA-N O=Cc1cocc1 NPC217226 Furfural furan-2-carbaldehyde CHEMBL189362 7362 UNPD182369 40378 NPC217226 C5H4O2 96.02 -0.3465 1.79 1.057 1 0 30.21 1 1 7 0 InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H HYBBIBNJHNGZAN-UHFFFAOYSA-N O=Cc1ccco1 NPC99657 Furohyperforin CHEMBL397752 44427231 8025 NPC99657 C35H52O5 552.38 4.6779 4.76 7.914 5 1 80.67 22 3 40 1 InChI=1S/C35H52O5/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3/t25-,27?,33+,34-,35-/m0/s1 SUOQGZCCNGMYHT-VJRKKQGXSA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]23C(=O)[C@]1(C(=O)C(C)C)C(=O)C(=C3OC(C2)C(O)(C)C)CC=C(C)C)C NPC170203 Furosin CHEMBL447361 10416810 8029 NPC170203 C27H22O19 650.08 -5.4315 2.34 -2.717 13 10 316.73 14 6 46 2 InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)26(39,40)27(15,41)46-20/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15+,18+,19-,21-,25+,27?/m1/s1 CXTMLIMZRPKULL-YXYYPBJFSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)C1=CC(=O)C(C3([C@@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)O)(O)O)O NPC39091 Fuscaxanthone A 7-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,9-dihydroxy-8-methoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one CHEMBL3421661 5324264 ZINC000015248824 7973 NPC39091 C29H32O6 476.22 2.6271 3.99 4.862 1 2 85.22 14 4 35 0 InChI=1S/C29H32O6/c1-16(2)8-7-9-17(3)10-11-19-24-22(14-20(30)28(19)33-6)34-23-15-21-18(12-13-29(4,5)35-21)26(31)25(23)27(24)32/h8,10,12-15,30-31H,7,9,11H2,1-6H3/b17-10+ XDMFZDJOFFBFDK-LICLKQGHSA-N COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)\C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C NPC165977 Fuscaxanthone C 1-hydroxy-3,6,7-trimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one CHEMBL464524 231412 ZINC000004539100 8031 NPC165977 C26H30O6 438.2 2.7212 3.66 4.148 1 1 74.22 15 3 32 0 InChI=1S/C26H30O6/c1-14(2)8-10-16-18(29-5)12-20-23(24(16)27)25(28)22-17(11-9-15(3)4)26(31-7)21(30-6)13-19(22)32-20/h8-9,12-13,27H,10-11H2,1-7H3 FCIKYGUVHWZSJV-UHFFFAOYSA-N COc1c(OC)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)OC NPC27532 Fustin (2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL470267 5317435 ZINC000001689527 30989 NPC27532 C15H12O6 288.06 -2.4666 2.45 0.991 2 4 107.22 5 3 21 0 InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1 FNUPUYFWZXZMIE-LSDHHAIUSA-N Oc1ccc2c(c1)O[C@@H]([C@H](C2=O)O)c1ccc(c(c1)O)O NPC178290 Futoenone CHEMBL295191 9819306 ZINC000029395822 8035 NPC178290 C20H20O5 340.13 -0.8402 3.11 3.603 3 0 53.99 4 5 25 0 InChI=1S/C20H20O5/c1-11-14(12-3-4-16-17(5-12)24-10-23-16)6-13-8-20(11)9-18(22-2)15(21)7-19(20)25-13/h3-5,7,9,11,13-14H,6,8,10H2,1-2H3/t11-,13+,14+,20-/m1/s1 SXHVHWXETMBKPP-KXXATPMCSA-N COC1=C[C@@]23C[C@@H](OC2=CC1=O)C[C@@H]([C@H]3C)c1ccc2c(c1)OCO2 NPC7744 Futokadsurin C 5-[(2S,3R,4S,5S)-5-(2,3-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole CHEMBL603427 46228348 ZINC000045390832 8038 NPC7744 C21H24O5 356.16 -0.3944 3.22 3.895 1 0 46.15 8 4 26 0 InChI=1S/C21H24O5/c1-12-13(2)20(15-6-5-7-17(22-3)21(15)23-4)26-19(12)14-8-9-16-18(10-14)25-11-24-16/h5-10,12-13,19-20H,11H2,1-4H3/t12-,13+,19+,20+/m1/s1 LRAAAHJAYCYQAG-NXIGZUMLSA-N COc1cccc(c1OC)[C@H]1O[C@@H]([C@@H]([C@@H]1C)C)c1ccc2c(c1)OCO2 NPC256167 Futoquinol 4-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one CHEMBL498296 5281817 8039 NPC256167 C21H22O5 354.15 1.1744 3.22 3.293 3 0 53.99 9 3 26 0 InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+ AOZTYYBGNNXAOI-NTEUORMPSA-N C=CCC1=CC(OC)(C(=CC1=O)OC)/C(=C/c1ccc2c(c1)OCO2)/C NPC213078 Gaillardin [(3aS,5aS,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate CHEMBL490386 267247 ZINC000004098105 NPC213078 C17H22O5 306.15 0.5188 2.78 1.338 5 1 72.83 6 3 22 0 InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3/t11-,12-,13+,14+,15-,17-/m1/s1 UTPGJEROJZHISI-DFGCRIRUSA-N CC(=O)O[C@H]1C[C@@]([C@H]2[C@H]1C(=C[C@H]1[C@H](C2)C(=C)C(=O)O1)C)(C)O NPC187432 Galangin 3,5,7-trihydroxy-2-phenylchromen-4-one CHEMBL309490 5281616 UNPD154842 NPC187432 C15H10O5 270.05 -1.8806 2.56 3.511 2 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H VCCRNZQBSJXYJD-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1 NPC78359 Galantamine CHEMBL659 9651 ZINC000000491073 NPC78359 C17H21NO3 287.15 -0.5627 2.89 1.062 2 1 41.93 4 4 21 0 InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 ASUTZQLVASHGKV-JDFRZJQESA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)O NPC126935 Galgravin (2S,3S,4R,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane CHEMBL418309 101749 ZINC000018269677 NPC126935 C22H28O5 372.19 -0.1953 3.33 3.968 1 0 46.15 12 3 27 0 InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22+ JLJAVUZBHSLLJL-DQEHQXCCSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)OC NPC225710 Gallic Acid 3,4,5-trihydroxybenzoic acid CHEMBL288114 370 UNPD140949 33008 NPC225710 C7H6O5 170.02 -1.6207 1.68 0.002 2 4 97.99 5 1 12 0 InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) LNTHITQWFMADLM-UHFFFAOYSA-N OC(=O)c1cc(O)c(c(c1)O)O NPC264145 Gallic Acid Methyl Ester methyl 3,4,5-trihydroxybenzoate CHEMBL65675 7428 ZINC000000021789 39628 NPC264145 C8H8O5 184.04 -1.3697 1.79 0.323 2 3 86.99 6 1 13 0 InChI=1S/C8H8O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,9-11H,1H3 FBSFWRHWHYMIOG-UHFFFAOYSA-N COC(=O)c1cc(O)c(c(c1)O)O NPC268342 Gallocatechin (2R,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL125743 65084 ZINC000003870338 8097 NPC268342 C15H14O7 306.07 -2.9543 2.34 -0.128 1 6 130.61 7 3 22 1 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 XMOCLSLCDHWDHP-SWLSCSKDSA-N Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@H](Cc2c(c1)O)O NPC300845 Gallocatechin Gallate [(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL264938 199472 ZINC000003870413 NPC300845 C22H18O11 458.08 -3.966 2.67 0.694 2 8 197.37 12 4 33 1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1 WMBWREPUVVBILR-NQIIRXRSSA-N Oc1cc(O)c2c(c1)O[C@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O NPC80360 Galloylpaeoniflorin CHEMBL1077642 46882879 23564 NPC80360 C30H32O15 632.17 -4.4029 3.11 1.613 12 7 231.13 18 6 45 2 InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17-,18+,20-,21+,22-,25+,26-,27+,28+,29-,30-/m1/s1 KLFIUQCKSSAFFU-ANNBSXMPSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1cc(O)c(c(c1)O)O)O[C@]12C[C@H]3[C@@]2(COC(=O)c2ccccc2)[C@@H]2O[C@@]1(C)C[C@]3(O2)O NPC189142 Galuteolin 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL233929 5280637 ZINC000004096258 38810 NPC189142 C21H20O11 448.1 -4.0917 2.56 -0.075 6 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 PEFNSGRTCBGNAN-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC142339 Gama-Mangostin 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one CHEMBL260553 5464078 ZINC000005195818 NPC142339 C23H24O6 396.16 1.4957 3.33 3.02 1 4 107.22 12 3 29 0 InChI=1S/C23H24O6/c1-11(2)5-7-13-15(24)9-18-20(22(13)27)23(28)19-14(8-6-12(3)4)21(26)16(25)10-17(19)29-18/h5-6,9-10,24-27H,7-8H2,1-4H3 VEZXFTKZUMARDU-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CC=C(C)C)O)O)C NPC476216 Gambogefic Acid CHEMBL554811 25208438 NPC476216 C38H44O8 628.3 2.4614 4.76 3.861 5 2 119.36 15 5 46 0 InChI=1S/C38H44O8/c1-18(2)9-11-22-31-27(23-15-19(3)10-12-24(23)35(5,6)44-31)30(40)28-29(39)25-16-21-17-26-36(7,8)46-37(33(21)41,14-13-20(4)34(42)43)38(25,26)45-32(22)28/h9,13,15-16,21,23-24,26,40H,10-12,14,17H2,1-8H3,(H,42,43)/b20-13-/t21-,23?,24?,26+,37+,38-/m1/s1 FJRORJDZZLUAPP-BUJCIKCXSA-N CC(=CCc1c2O[C@]34[C@@]5(C/C=C(\C(=O)O)/C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1OC(C)(C)C1C2C=C(CC1)C)O)(C)C)C NPC41598 Gambogellic Acid CHEMBL1241412 52945437 NPC41598 C38H44O8 628.3 2.8856 4.76 4.011 5 2 119.36 15 5 46 0 InChI=1S/C38H44O8/c1-18(2)9-10-23-31-27(24-17-36(8,44-31)13-12-22(24)19(3)4)30(40)28-29(39)25-15-21-16-26-35(6,7)46-37(33(21)41,14-11-20(5)34(42)43)38(25,26)45-32(23)28/h9,11,15,21-22,24,26,40H,3,10,12-14,16-17H2,1-2,4-8H3,(H,42,43)/b20-11-/t21-,22?,24?,26-,36-,37+,38-/m1/s1 NVYMXCXFPJLTOZ-KEUVWPIWSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1O[C@]1(C)CCC(C2C1)C(=C)C)O)C NPC189689 Gambogenic Acid CHEMBL2205166 10794070 ZINC000095561972 NPC189689 C38H46O8 630.32 3.8755 4.76 4.417 5 3 130.36 21 3 46 0 InChI=1S/C38H46O8/c1-20(2)10-9-11-22(5)13-15-25-30(39)26(14-12-21(3)4)33-29(31(25)40)32(41)27-18-24-19-28-36(7,8)46-37(34(24)42,38(27,28)45-33)17-16-23(6)35(43)44/h10,12-13,16,18,24,28,39-40H,9,11,14-15,17,19H2,1-8H3,(H,43,44)/b22-13+,23-16-/t24-,28+,37+,38-/m1/s1 RCWNBHCZYXWDOV-VSFMGBBVSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(C/C=C(\C(=O)O)/C)C4=O)(C)C)C2=O)O)C NPC162248 Gambogenific Acid CHEMBL558353 25208911 UNPD151776 NPC162248 C38H46O9 646.31 2.4501 4.65 3.508 6 3 139.59 20 4 47 0 InChI=1S/C38H46O9/c1-19(2)10-9-11-20(3)12-13-23-29(39)28-30(40)25-16-22-17-26-36(7,8)47-37(33(22)41,15-14-21(4)34(42)43)38(25,26)46-32(28)24-18-27(35(5,6)44)45-31(23)24/h10,12,14,16,22,26-27,39,44H,9,11,13,15,17-18H2,1-8H3,(H,42,43)/b20-12+,21-14-/t22-,26+,27-,37+,38-/m1/s1 PYFLPJICKBMZSN-ABLNVRIDSA-N C/C(=C\Cc1c2O[C@H](Cc2c2c(c1O)C(=O)C1=C[C@@H]3C[C@@H]4[C@@]1(O2)[C@@](C/C=C(\C(=O)O)/C)(OC4(C)C)C3=O)C(O)(C)C)/CCC=C(C)C NPC474715 Gambogenone CHEMBL480075 NPC474715 C27H32O6 452.22 1.6532 3.77 4.307 4 3 111.9 13 3 33 0 InChI=1S/C27H32O6/c1-14(2)9-10-27-12-17(15(3)4)26(5,6)22(20(30)13-27)24(32)21(25(27)33)23(31)16-7-8-18(28)19(29)11-16/h7-9,11,17,22,28-29,32H,3,10,12-13H2,1-2,4-6H3 VEEKTRKRLASDJR-UHFFFAOYSA-N CC(=CCC12CC(=O)C(C(C(C1)C(=C)C)(C)C)C(=C(C2=O)C(=O)c1ccc(c(c1)O)O)O)C NPC158329 Gambogic Acid CHEMBL555017 9852185 ZINC000003933041 NPC158329 C38H44O8 628.3 3.7619 4.76 4.241 5 2 119.36 18 4 46 0 InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23-,27+,36-,37+,38-/m1/s1 GEZHEQNLKAOMCA-RRZNCOCZSA-N CC(=CCc1c2O[C@]34[C@@]5(C/C=C(\C(=O)O)/C)OC([C@@H]4C[C@H](C5=O)C=C3C(=O)c2c(c2c1O[C@](C)(CCC=C(C)C)C=C2)O)(C)C)C NPC476162 Gambospiroene CHEMBL541964 45268894 NPC476162 C38H48O6 600.35 4.3457 4.98 5.828 3 2 93.06 17 5 44 1 InChI=1S/C38H48O6/c1-22(2)11-9-12-24(5)16-18-26-32(40)27(17-15-23(3)4)35-31(33(26)41)34(42)28-13-10-14-30-36(7,8)44-37(38(28,30)43-35)20-19-25(6)29(39)21-37/h10-11,13,15-16,19,28,30,40-41H,9,12,14,17-18,20-21H2,1-8H3/b24-16+ BASBNFFOTUXIJJ-LFVJCYFKSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1OC13C(C2=O)C=CCC1C(OC13CC=C(C(=O)C1)C)(C)C)O)C NPC18188 Gamma-Aminobutyric Acid 4-aminobutanoic acid CHEMBL96 119;6992099 UNPD1731 NPC18188 C4H9NO2 103.06 -1.2313 1.57 -0.668 3 2 63.32 5 0 7 0 InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(=O)O NPC131885 Gamma-Fagarine 4,8-dimethoxyfuro[2,3-b]quinoline CHEMBL252925 107936 UNPD41459 25728 NPC131885 C13H11NO3 229.07 -0.2577 2.45 2.068 1 0 44.49 4 3 17 0 InChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3 KFBCTNNQFGONHB-UHFFFAOYSA-N COc1cccc2c1nc1occc1c2OC NPC174486 Gamma-Rubromycin methyl (2S)-4',9',10-trihydroxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate CHEMBL3347482 5464075 UNPD393 NPC174486 C26H18O12 522.08 -2.5563 3 0.931 7 3 175.12 8 6 38 0 InChI=1S/C26H18O12/c1-34-13-7-12(27)16-17(19(13)29)21(31)23-11(18(16)28)8-26(38-23)4-3-9-5-10-6-14(24(32)35-2)36-25(33)15(10)20(30)22(9)37-26/h5-7,28,30-31H,3-4,8H2,1-2H3/t26-/m0/s1 CKLKRRFSZZUFKT-SANMLTNESA-N COC(=O)c1cc2cc3CC[C@@]4(Oc3c(c2c(=O)o1)O)Cc1c(O4)c(O)c2c(c1O)C(=O)C=C(C2=O)OC NPC229046 Gamma-Thujaplicin 2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one CHEMBL1275999 12649 ZINC000000899531 32066 NPC229046 C10H12O2 164.08 0.8471 2.34 2.349 2 1 37.3 4 1 12 0 InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12) WKEWHSLZDDZONF-UHFFFAOYSA-N CC(c1ccc(=O)c(cc1)O)C NPC45663 Gamma-Tocotrienol (2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol CHEMBL120697 5282349 UNPD22114 NPC45663 C28H42O2 410.32 5.674 4.32 8.045 0 1 29.46 17 2 30 1 InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 OTXNTMVVOOBZCV-WAZJVIJMSA-N C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C)/CC/C=C(/CCC=C(C)C)\C NPC5413 Gamolenic Acid (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid CHEMBL464982 5280933 UNPD164451 NPC5413 C18H30O2 278.22 0.4457 3.22 7.538 2 1 37.3 15 0 20 2 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- VZCCETWTMQHEPK-QNEBEIHSSA-N CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O NPC204450 Ganoderenic Acid A (E)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid CHEMBL1922171 14193987 27722 NPC204450 C30H42O7 514.29 1.2733 3.99 0.491 7 3 128.97 15 4 37 0 InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,23,32,35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,18-,19+,21+,23+,28+,29-,30+/m1/s1 OVUOUFPIPZJGME-JQDIJSAQSA-N O=C(CC(C(=O)O)C)/C=C(/[C@H]1C[C@@H]([C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)O)\C NPC202389 Ganoderol B (3S,5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL240972 13934286 ZINC000028876559 NPC202389 C30H48O2 440.37 3.1854 4.54 8.545 2 2 40.46 14 4 32 1 InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 AOXXVRDKZLRGTJ-AZIDVCJLSA-N OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)/C NPC41539 Ganoderone A (5R,10S,13R,14R,17R)-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione CHEMBL457601 11705156 UNPD160127 NPC41539 C30H46O3 454.34 2.7995 4.43 5.96 3 1 54.37 13 4 33 1 InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24,31H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,28-,29-,30+/m1/s1 SDAWCNCFVWQZDP-GOUGDUPLSA-N OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)/C NPC228609 Ganomycin B (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)ethylidene]-6,10-dimethylundeca-5,9-dienoic acid CHEMBL496060 10246918 UNPD110287 NPC228609 C21H28O4 344.2 2.5394 3.33 4.529 2 3 77.76 15 1 25 0 InChI=1S/C21H28O4/c1-15(2)6-4-7-16(3)8-5-9-17(21(24)25)10-11-18-14-19(22)12-13-20(18)23/h6,8,10,12-14,22-23H,4-5,7,9,11H2,1-3H3,(H,24,25)/b16-8+,17-10- HVLZHPCKWVKAQH-IRQOBONWSA-N C/C(=C\CC/C(=C/Cc1cc(O)ccc1O)/C(=O)O)/CCC=C(C)C NPC65933 Ganschisandrine (2S,3S,4R,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane CHEMBL469500 11975478 UNPD156903 NPC65933 C22H28O5 372.19 -0.1953 3.33 3.968 1 0 46.15 12 3 27 0 InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14+,21-,22-/m0/s1 JLJAVUZBHSLLJL-RZMCSOMXSA-N COc1cc(ccc1OC)[C@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)OC NPC25736 Garcicowin B CHEMBL1077054 UNPD154440 NPC25736 C43H58O5 654.43 6.4849 5.64 12.016 4 2 91.67 26 3 48 2 InChI=1S/C43H58O5/c1-28(2)14-11-16-32(9)19-20-34-27-42(24-21-30(5)6)38(46)36(37(45)33-17-12-18-35(44)26-33)39(47)43(40(42)48,25-22-31(7)8)41(34,10)23-13-15-29(3)4/h12,14-15,17-19,21-22,26,34,44,46H,11,13,16,20,23-25,27H2,1-10H3/b32-19+/t34-,41+,42+,43-/m1/s1 XTFPCLRYUHLWLA-LYQFBJAVSA-N C/C(=C\C[C@@H]1C[C@@]2(CC=C(C)C)C(=C(C(=O)[C@@]([C@@]1(C)CCC=C(C)C)(C2=O)CC=C(C)C)C(=O)c1cccc(c1)O)O)/CCC=C(C)C NPC190713 Garcihombronanes C methyl (E,4R,6R)-4-hydroxy-6-[(3R,5R,10S,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-2,3,5,6,7,11,12,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate CHEMBL511954 44593343 UNPD38779 NPC190713 C31H48O4 484.36 2.7801 4.43 7.344 4 2 66.76 16 4 35 1 InChI=1S/C31H48O4/c1-19(27(34)35-8)17-21(32)18-20(2)30(6)15-12-24-22-9-10-25-28(3,4)26(33)13-14-29(25,5)23(22)11-16-31(24,30)7/h12,17,20-21,25-26,32-33H,9-11,13-16,18H2,1-8H3/b19-17+/t20-,21+,25+,26-,29-,30+,31-/m1/s1 DSRXFFLSYVPYKU-NVHZQPCMSA-N COC(=O)/C(=C/[C@@H](C[C@H]([C@]1(C)CC=C2[C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)O)/C NPC17884 Garcilivin A 3-[(E)-2-[(1S,2S)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one CHEMBL454538 10348920 UNPD126801 NPC17884 C36H28O10 620.17 -1.8201 4.32 3.864 2 6 173.98 11 7 46 1 InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+/t21-,36+/m1/s1 XYRCPMXSIHHGSO-OOJAHBNDSA-N CC1=C[C@@H]([C@](CC1)(C)/C=C/c1cc(O)c2c(c1O)oc1c(c2=O)cccc1O)c1cc(O)c2c(c1O)oc1c(c2=O)cccc1O NPC294330 Garcimultiflorone D CHEMBL1215427 UNPD42690 NPC294330 C38H52O7 620.37 3.0448 4.87 8.743 5 4 132.13 25 3 45 2 InChI=1S/C38H52O7/c1-22(2)11-13-26(24(5)6)20-37-21-27(15-12-23(3)4)36(9,10)38(34(37)44,18-17-35(7,8)45)33(43)30(32(37)42)31(41)25-14-16-28(39)29(40)19-25/h11-12,14,16,19,26-27,39-40,42,45H,5,13,15,17-18,20-21H2,1-4,6-10H3/t26-,27-,37-,38+/m1/s1 BWJVAZLOCUCVOO-DDFNXOHMSA-N CC(=CC[C@@H](C(=C)C)C[C@@]12C[C@@H](CC=C(C)C)C([C@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CCC(O)(C)C)(C)C)C NPC469855 Garcimultiflorone E CHEMBL1215429 NPC469855 C38H50O7 618.36 3.7506 4.87 7.655 5 4 132.13 24 3 45 2 InChI=1S/C38H50O7/c1-21(2)11-13-27-20-37(19-26(23(5)6)18-29(40)24(7)8)33(43)31(32(42)25-12-14-28(39)30(41)17-25)34(44)38(35(37)45,36(27,9)10)16-15-22(3)4/h11-12,14-15,17,26-27,29,39-41,43H,5,7,13,16,18-20H2,1-4,6,8-10H3/t26-,27-,29?,37-,38+/m1/s1 DIAUICLIYKIHDM-UWMGRSOSSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@H](C(=C)C)CC(C(=C)C)O)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C NPC469856 Garcimultiflorone F CHEMBL1215430 NPC469856 C38H52O8 636.37 2.7305 4.76 7.291 6 5 152.36 26 3 46 2 InChI=1S/C38H52O8/c1-21(2)11-12-25(23(5)6)19-37-20-26(18-29(41)36(9,10)46)35(7,8)38(34(37)45,16-15-22(3)4)33(44)30(32(37)43)31(42)24-13-14-27(39)28(40)17-24/h11,13-15,17,25-26,29,39-41,43,46H,5,12,16,18-20H2,1-4,6-10H3/t25-,26-,29?,37-,38+/m1/s1 YLWXNRUZQJAHRN-CGJQWDJPSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@H](C(=C)C)CC=C(C)C)C[C@H](C2(C)C)CC(C(O)(C)C)O)O)C(=O)c1ccc(c(c1)O)O)C NPC46549 Garcinialiptone B CHEMBL1077025 46184557 ZINC000049777509 NPC46549 C38H48O6 600.35 4.3198 4.98 8.212 4 2 100.9 19 4 44 1 InChI=1S/C38H48O6/c1-21(2)11-13-26-19-37-20-27(24(7)8)30(17-23(5)6)44-34(37)31(32(41)25-12-14-28(39)29(40)18-25)33(42)38(35(37)43,36(26,9)10)16-15-22(3)4/h11-12,14-15,17-18,26-27,30,39-40H,7,13,16,19-20H2,1-6,8-10H3/t26-,27-,30-,37+,38+/m0/s1 AFHKVDYTQYGRHC-JVFVNDAQSA-N CC(=CC[C@@]12C(=O)C(=C3[C@](C1=O)(C[C@H]([C@@H](O3)C=C(C)C)C(=C)C)C[C@@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C NPC473812 Garcinianone A CHEMBL452501 NPC473812 C28H32O6 464.22 2.745 3.88 5.615 3 3 104.06 15 3 34 1 InChI=1S/C28H32O6/c1-16(2)7-6-8-18(5)10-12-28(11-9-17(3)4)25-23(15-21(31)27(28)33)34-22-14-19(29)13-20(30)24(22)26(25)32/h7,9-10,13-15,29-31H,6,8,11-12H2,1-5H3/b18-10+ FZFFGBOPCQADGY-VCHYOVAHSA-N C/C(=C\CC1(CC=C(C)C)C(=O)C(=Cc2c1c(=O)c1c(o2)cc(cc1O)O)O)/CCC=C(C)C NPC473813 Garcinianone B CHEMBL452502 NPC473813 C28H32O6 464.22 2.745 3.88 5.615 3 3 104.06 15 3 34 1 InChI=1S/C28H32O6/c1-16(2)7-6-8-18(5)10-12-28(11-9-17(3)4)25-23(15-21(31)27(28)33)34-22-14-19(29)13-20(30)24(22)26(25)32/h7,9-10,13-15,29-31H,6,8,11-12H2,1-5H3/b18-10- FZFFGBOPCQADGY-ZDLGFXPLSA-N C/C(=C/CC1(CC=C(C)C)C(=O)C(=Cc2c1c(=O)c1c(o2)cc(cc1O)O)O)/CCC=C(C)C NPC153776 Garcinielliptone L CHEMBL484649 11752069 ZINC000036411445 8213 NPC153776 C30H44O5 484.32 3.4457 4.21 5.798 5 1 80.67 18 3 35 1 InChI=1S/C30H44O5/c1-17(2)11-12-20-16-29(23(31)19(5)6)25-21(15-22(35-25)28(9,10)34)24(32)30(26(29)33,27(20,7)8)14-13-18(3)4/h11,13,19-20,22,34H,12,14-16H2,1-10H3/t20-,22+,29+,30+/m0/s1 VSDIWXQPEDKOLG-JXJYVRBQSA-N CC(=CC[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@@H](C2(C)C)CC=C(C)C)C(=O)C(C)C)O[C@H](C3)C(O)(C)C)C NPC177680 Garcinielliptone M CHEMBL519681 11477259 ZINC000040938450 8214 NPC177680 C30H44O5 484.32 3.4457 4.21 5.798 5 1 80.67 18 3 35 1 InChI=1S/C30H44O5/c1-17(2)11-12-20-16-29(23(31)19(5)6)25-21(15-22(35-25)28(9,10)34)24(32)30(26(29)33,27(20,7)8)14-13-18(3)4/h11,13,19-20,22,34H,12,14-16H2,1-10H3/t20-,22-,29+,30+/m0/s1 VSDIWXQPEDKOLG-BGMSEKPMSA-N CC(=CC[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@@H](C2(C)C)CC=C(C)C)C(=O)C(C)C)O[C@@H](C3)C(O)(C)C)C NPC91887 Garcinol CHEMBL502489 NA UNPD3695 NPC91887 C38H50O6 602.36 4.4704 4.98 9.64 4 3 111.9 23 3 44 2 InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28+,37+,38-/m0/s1 QDKLRKZQSOQWJQ-SMDXAGPFSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@@H](C(=C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C NPC61010 Garcinone D 1,3,6-trihydroxy-8-(3-hydroxy-3-methylbutyl)-7-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one CHEMBL462879 5495926 ZINC000014727633 8220 NPC61010 C24H28O7 428.18 0.4786 3.33 2.213 2 4 116.45 15 3 31 0 InChI=1S/C24H28O7/c1-12(2)6-7-13-15(25)10-18-20(21(13)27)22(28)19-14(8-9-24(3,4)29)23(30-5)16(26)11-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3 TYALNCRUIKOKGP-UHFFFAOYSA-N COc1c(O)cc2c(c1CCC(O)(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O NPC119224 Garcinone E 2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one CHEMBL454580 10298511 ZINC000013108877 8221 NPC119224 C28H32O6 464.22 3.3731 3.88 4.49 1 4 107.22 16 3 34 0 InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3 WVJYEKGQSBGNRP-UHFFFAOYSA-N CC(=CCc1c(O)c(O)c(c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)CC=C(C)C)C NPC19273 Garcivilin C 3-[(E)-2-[(1S,2R)-1,4-dimethyl-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)cyclohex-3-en-1-yl]ethenyl]-1,4,5-trihydroxyxanthen-9-one CHEMBL499445 10031809 UNPD189171 NPC19273 C36H28O10 620.17 -1.8201 4.32 3.864 2 6 173.98 11 7 46 1 InChI=1S/C36H28O10/c1-16-9-11-36(2,12-10-17-14-24(39)26-29(42)18-5-3-7-22(37)32(18)45-34(26)28(17)41)21(13-16)20-15-25(40)27-30(43)19-6-4-8-23(38)33(19)46-35(27)31(20)44/h3-8,10,12-15,21,37-41,44H,9,11H2,1-2H3/b12-10+/t21-,36-/m0/s1 XYRCPMXSIHHGSO-VDSQSLJXSA-N CC1=C[C@H]([C@](CC1)(C)/C=C/c1cc(O)c2c(c1O)oc1c(c2=O)cccc1O)c1cc(O)c2c(c1O)oc1c(c2=O)cccc1O NPC250822 Gardenin 5-hydroxy-6,7,8-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one CHEMBL77705 261859 ZINC000001615112 8227 NPC250822 C21H22O9 418.13 -1.2747 2.78 0.829 1 1 101.91 14 3 30 0 InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3 MQBFFYQCZCKSBX-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC NPC176775 Gardenin B 5-hydroxy-6,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL226512 96539 ZINC000001723552 NPC176775 C19H18O7 358.11 -1.1711 2.78 1.717 1 1 83.45 10 3 26 0 InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3 LXEVSYZNYDZSOB-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)OC NPC191146 Gartanin 1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one CHEMBL487992 5281633 UNPD107563 8234 NPC191146 C23H24O6 396.16 1.4957 3.33 2.591 1 4 107.22 12 3 29 0 InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3 OJXQLGQIDIPMTE-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c(O)ccc(c1c2=O)O)O)C NPC62444 Gaudichaudione H CHEMBL2013058 57345562 UNPD206752 NPC62444 C29H34O7 494.23 1.4557 3.88 2.197 4 2 102.29 14 3 36 0 InChI=1S/C29H34O7/c1-15(2)8-9-17-19(30)12-20(31)22-23(32)18-13-27(34-7)14-21-26(5,6)36-28(25(27)33,11-10-16(3)4)29(18,21)35-24(17)22/h8,10,12-13,21,30-31H,9,11,14H2,1-7H3/t21-,27-,28-,29+/m0/s1 NROYLORRLOZTAW-POBVQFHHSA-N CO[C@@]12C=C3C(=O)c4c(O)cc(c(c4O[C@]43[C@@H](C1)C(O[C@]4(C2=O)CC=C(C)C)(C)C)CC=C(C)C)O NPC209364 Gedunin CHEMBL465226 12004512 ZINC000003978117 8248 NPC209364 C28H34O7 482.23 1.1166 3.77 3.636 6 0 95.34 9 6 35 0 InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1 YJXDGWUNRYLINJ-BHAPSIHVSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C NPC56271 Gefitinib N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine CHEMBL939 123631 ZINC000019632614 NPC56271 C22H24ClFN4O3 446.15 0.2384 2.89 3.056 5 1 68.74 11 4 31 0 InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27) XGALLCVXEZPNRQ-UHFFFAOYSA-N COc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F NPC203170 Gelsebamine (3R,3aS,4R,5S,6aS)-3-(diethylaminomethyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one CHEMBL503405 16086588 UNPD53326 NPC203170 C14H25NO3 255.18 -0.2279 2.56 1.236 4 1 49.77 9 2 18 0 InChI=1S/C14H25NO3/c1-4-15(5-2)7-10-13-11(8-16)9(3)6-12(13)18-14(10)17/h9-13,16H,4-8H2,1-3H3/t9-,10-,11+,12-,13+/m0/s1 GDLVNWBONOJNFR-IEECTRCBSA-N OC[C@@H]1[C@@H](C)C[C@H]2[C@@H]1[C@H](CN(CC)CC)C(=O)O2 NPC286871 Gelsedine CHEMBL476885 21589070 UNPD15898 8252 NPC286871 C19H24N2O3 328.18 -2.3014 3 2.127 3 1 50.8 4 4 24 0 InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3/t11-,12+,14-,15+,17-,19+/m1/s1 LDBVYQSHIPCQPT-CTSQFDBHSA-N CC[C@H]1N[C@@H]2[C@@H]3[C@H]1C[C@H]([C@]1(C2)c2ccccc2N(C1=O)OC)OC3 NPC243626 Gelsemicine CHEMBL523430 5462428 ZINC000004097955 8255 NPC243626 C20H26N2O4 358.19 -2.3532 3 1.472 3 1 60.03 6 4 26 0 InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1 RIHQHYIWKHVLRH-XKTBTPLDSA-N CC[C@H]1N[C@@H]2[C@@H]3[C@H]1C[C@H]([C@]1(C2)c2ccc(cc2N(C1=O)OC)OC)OC3 NPC143457 Gelsenicine CHEMBL523429 21123652 UNPD620 NPC143457 C19H22N2O3 326.16 -1.5641 3 1.665 3 0 51.13 4 4 24 0 InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1 BIGABVPVCRHEES-NWPJSNQLSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3C[C@H]2OC[C@H]13)CC NPC112789 Gemichalcone B [(Z)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL497716 10413126 UNPD103307 NPC112789 C29H26O7 486.17 -0.2269 3.88 5.059 3 4 124.29 15 3 36 1 InChI=1S/C29H26O7/c1-19(18-36-28(34)17-8-21-5-11-23(31)12-6-21)2-13-24-27(33)16-14-25(29(24)35)26(32)15-7-20-3-9-22(30)10-4-20/h2-12,14-17,30-31,33,35H,13,18H2,1H3/b15-7+,17-8+,19-2- YKTQNXNBVRMYNF-VFZUQKNSSA-N C/C(=C/Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/COC(=O)/C=C/c1ccc(cc1)O NPC35598 Gemichalcones C [(Z)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL499860 10626094 UNPD71143 8261 NPC35598 C30H28O9 532.17 -0.739 3.77 3.23 3 5 153.75 18 3 39 1 InChI=1S/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3/b12-7+,14-5+,18-3- OFKHJNZDWNKYOY-DBLNWHOKSA-N COc1cc(/C=C/C(=O)OC/C(=C\Cc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(cc2O)O)/C)ccc1O NPC174140 Gemin A CHEMBL449414 44575173 8262 NPC174140 C82H56O50 1840.18 -14.9636 4.98 -0.826 18 29 843.22 43 16 132 3 InChI=1S/C82H56O50/c83-26-1-16(2-27(84)47(26)95)73(112)127-69-67-39(14-120-65-19-7-31(88)50(98)57(105)41(19)42-20(66(65)125-67)8-32(89)51(99)58(42)106)123-81(71(69)129-74(113)17-3-28(85)48(96)29(86)4-17)131-75(114)18-5-30(87)49(97)38(6-18)122-64-25(13-37(94)56(104)63(64)111)80(119)132-82-72-70(128-78(117)23-11-35(92)54(102)61(109)45(23)46-24(79(118)130-72)12-36(93)55(103)62(46)110)68-40(124-82)15-121-76(115)21-9-33(90)52(100)59(107)43(21)44-22(77(116)126-68)10-34(91)53(101)60(44)108/h1-13,39-40,67-72,81-111H,14-15H2/t39-,40-,67-,68-,69+,70+,71-,72-,81-,82+/m1/s1 NYVCMROWMXMBDJ-KGLDGZCVSA-N Oc1cc(cc(c1O)Oc1c(cc(c(c1O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O)C(=O)O[C@H]1O[C@@H]2COc3c(O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1c1c3cc(O)c(c1O)O)O)O NPC310035 Gemmacolide H CHEMBL1812328 46236356 UNPD192187 NPC310035 C28H35ClO12 598.18 0.0778 3.11 1.454 12 1 164.26 16 4 41 1 InChI=1S/C28H35ClO12/c1-12-8-9-18(37-14(3)30)26(7)19(38-15(4)31)10-20(39-16(5)32)27(11-36-27)22(26)24(40-17(6)33)28(35)13(2)25(34)41-23(28)21(12)29/h8-9,13,18-24,35H,1,10-11H2,2-7H3/b9-8+/t13-,18-,19-,20+,21-,22+,23-,24-,26-,27+,28-/m0/s1 SOPGXGVLWJRPKF-GBGQAHMFSA-N CC(=O)O[C@H]1/C=C/C(=C)[C@H](Cl)[C@H]2[C@@]([C@H]([C@@H]3[C@]1(C)[C@@H](OC(=O)C)C[C@H]([C@]13OC1)OC(=O)C)OC(=O)C)(O)[C@@H](C)C(=O)O2 NPC211455 Genipin methyl (1R,4aS,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate CHEMBL459016 442424 UNPD70448 NPC211455 C11H14O5 226.08 -1.1743 2.12 -0.746 5 2 75.99 6 2 16 0 InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 AZKVWQKMDGGDSV-BCMRRPTOSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O NPC39426 Genistein 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CHEMBL44 5280961 UNPD152676 NPC39426 C15H10O5 270.05 -2.0476 2.56 1.512 1 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H TZBJGXHYKVUXJN-UHFFFAOYSA-N Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O NPC254588 Genkwadaphnin CHEMBL1096218 46886776 8286 NPC254588 C34H36O10 604.23 -1.8152 4.1 4.29 9 3 144.28 13 7 44 0 InChI=1S/C34H36O10/c1-18(2)33-26(42-29(37)21-11-7-5-8-12-21)20(4)34(43-22-13-9-6-10-14-22)23-15-19(3)25(36)32(23,39)30(38)31(16-35)27(44-31)24(34)28(33)40-17-41-33/h5-15,20,23-24,26-28,30,35,38-39H,1,16-17H2,2-4H3/t20-,23-,24+,26-,27+,28-,30-,31+,32-,33+,34+/m1/s1 RWZIZQFWAANZRA-KUTWFHBRSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OCO[C@@]3(C(=C)C)[C@@H]([C@H]([C@@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)Oc1ccccc1)C)OC(=O)c1ccccc1 NPC312393 Genkwanine J [(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-5-[[(2E,4E)-deca-2,4-dienoyl]oxymethyl]-3,3a,4,5,6,8,10a-heptahydroxy-2,10-dimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] benzoate CHEMBL2376826 73350392 UNPD103163 NPC312393 C37H52O11 672.35 -3.5288 4.32 5.809 11 7 194.21 24 4 48 4 InChI=1S/C37H52O11/c1-6-7-8-9-10-11-15-18-27(38)47-21-35(44)30(40)28-31(48-32(41)25-16-13-12-14-17-25)34(43,22(2)3)20-24(5)36(28,45)26-19-23(4)29(39)37(26,46)33(35)42/h10-18,23-24,26,28-31,33,39-40,42-46H,2,6-9,19-21H2,1,3-5H3/b11-10+,18-15+/t23-,24+,26-,28-,29-,30-,31+,33+,34+,35+,36-,37+/m0/s1 RAPRQAJGDAZICI-UMYSLSSFSA-N CCCCC/C=C/C=C/C(=O)OC[C@@]1(O)[C@@H](O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@](O)(C[C@H]([C@@]2([C@H]2[C@@]([C@@H]1O)(O)[C@@H](O)[C@H](C2)C)O)C)C(=C)C NPC62042 Gentiakochianin 1,2,8-trihydroxy-6-methoxyxanthen-9-one CHEMBL187044 5281661 ZINC000005998778 20494 NPC62042 C14H10O6 274.05 -1.8506 2.34 0.599 1 3 96.22 5 3 20 0 InChI=1S/C14H10O6/c1-19-6-4-8(16)11-10(5-6)20-9-3-2-7(15)13(17)12(9)14(11)18/h2-5,15-17H,1H3 BDBVOZGRVBXANN-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)O NPC203974 Gentirigeoside A (2S,4S,5S)-4,5-dihydroxy-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-4-(hydroxymethyl)-4,8,10,14-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6,6-dimethyloxane-2-carboxylic acid CHEMBL373538 44422964 UNPD41126 NPC203974 C36H60O12 684.41 -2.1486 4.1 4.805 12 8 206.6 20 6 48 2 InChI=1S/C36H60O12/c1-31(2)28(43)20(39)15-36(48-31,30(44)45)19-9-13-34(5)18(19)7-8-23-32(3)12-11-24(33(4,17-38)22(32)10-14-35(23,34)6)47-29-27(42)26(41)25(40)21(16-37)46-29/h18-29,37-43H,7-17H2,1-6H3,(H,44,45)/t18-,19+,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,32+,33-,34-,35-,36+/m1/s1 XPJOLTRXAYBSEB-KMWDMBMQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(C[C@H](O)[C@@H](C(O2)(C)C)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC312800 Gentisic Acid 2,5-dihydroxybenzoic acid CHEMBL1461 3469 UNPD183555 40337 NPC312800 C7H6O4 154.03 -1.1604 1.79 1.09 2 3 77.76 4 1 11 0 InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) WXTMDXOMEHJXQO-UHFFFAOYSA-N Oc1ccc(c(c1)C(=O)O)O NPC201814 Geraniin CHEMBL506069 3001497 UNPD32975 8310 NPC201814 C41H28O27 952.08 -7.4549 3 -2.334 15 14 450.25 17 9 68 2 InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1 JQQBXPCJFAKSPG-SVYIMCMUSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1C(=CC(=O)[C@](O5)(C1(O)O)O)C(=O)O[C@H]24)O)cc(O)c(c3O)O)O)O NPC255042 Geraniol (2E)-3,7-dimethylocta-2,6-dien-1-ol CHEMBL25719 637566 UNPD171634 40873 NPC255042 C10H18O 154.14 2.3397 2.45 2.524 1 1 20.23 8 0 11 0 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ GLZPCOQZEFWAFX-JXMROGBWSA-N OC/C=C(/CCC=C(C)C)\C NPC47946 Geranyl Acetate [(2E)-3,7-dimethylocta-2,6-dienyl] acetate CHEMBL1369384 1549026 ZINC000001531610 15503 NPC47946 C12H20O2 196.15 2.7188 2.56 3.264 2 0 26.3 10 0 14 0 InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8+ HIGQPQRQIQDZMP-DHZHZOJOSA-N C/C(=C\COC(=O)C)/CCC=C(C)C NPC18646 Geranyl Gallate [(2E)-3,7-dimethylocta-2,6-dienyl] 3,4,5-trihydroxybenzoate CHEMBL85907 10946694 41548 NPC18646 C17H22O5 306.15 1.328 2.78 3.346 2 3 86.99 13 1 22 0 InChI=1S/C17H22O5/c1-11(2)5-4-6-12(3)7-8-22-17(21)13-9-14(18)16(20)15(19)10-13/h5,7,9-10,18-20H,4,6,8H2,1-3H3/b12-7+ MSJJHLNDRMIKET-KPKJPENVSA-N C/C(=C\COC(=O)c1cc(O)c(c(c1)O)O)/CCC=C(C)C NPC269823 Geranylgeraniol (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol CHEMBL478589 5281365 ZINC000001531391 31023 NPC269823 C20H34O 290.26 4.8041 3.55 6.168 1 1 20.23 16 0 21 1 InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+ OJISWRZIEWCUBN-QIRCYJPOSA-N OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C NPC308331 Geranylgeranoic Acid (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid CHEMBL171326 5275521 NPC308331 C20H32O2 304.24 4.9063 3.44 6.264 2 1 37.3 16 0 22 1 InChI=1S/C20H32O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h9,11,13,15H,6-8,10,12,14H2,1-5H3,(H,21,22)/b17-11+,18-13+,19-15+ SZNLKILVMCHHSD-OZFNKYQOSA-N C/C(=C\CC/C(=C/C(=O)O)/C)/CC/C=C(/CCC=C(C)C)\C NPC20907 Gericudranin E (2R,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one CHEMBL454853 44559902 UNPD133819 NPC20907 C22H18O7 394.11 -2.4707 3.11 2.132 2 5 127.45 8 4 29 0 InChI=1S/C22H18O7/c23-13-5-1-11(2-6-13)9-15-16(25)10-17-18(19(15)26)20(27)21(28)22(29-17)12-3-7-14(24)8-4-12/h1-8,10,21-26,28H,9H2/t21-,22+/m0/s1 SFDDCVYUBBUSMV-FCHUYYIVSA-N Oc1ccc(cc1)Cc1c(O)cc2c(c1O)C(=O)[C@@H]([C@H](O2)c1ccc(cc1)O)O NPC120926 Germacrene D (1E,6E,8S)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene CHEMBL105432 5317570 ZINC000030730221 32307 NPC120926 C15H24 204.19 2.7967 3.11 6.294 0 0 0 4 1 15 1 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1 GAIBLDCXCZKKJE-RXJOXMPGSA-N C/C/1=C\CCC(=C)/C=C/[C@@H](CC1)C(C)C NPC288813 Gerontoxanthone A CHEMBL517514 11948658 8353 NPC288813 C23H22O6 394.14 0.3303 3.33 2.559 1 2 85.22 7 5 29 0 InChI=1S/C23H22O6/c1-10-23(4,5)16-14(27-10)9-13-15(18(16)25)17(24)12-8-11-6-7-22(2,3)29-20(11)19(26)21(12)28-13/h6-10,25-26H,1-5H3 YNHZDINWEJCMRF-UHFFFAOYSA-N Oc1c2OC(C)(C)C=Cc2cc2c1oc1cc3OC(C(c3c(c1c2=O)O)(C)C)C NPC234644 Gerontoxanthone B 7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one CHEMBL478938 14259057 ZINC000015256060 8354 NPC234644 C23H22O6 394.14 0.7307 3.33 2.851 1 3 96.22 9 4 29 0 InChI=1S/C23H22O6/c1-6-22(2,3)16-13(24)10-14-15(18(16)26)17(25)12-9-11-7-8-23(4,5)29-20(11)19(27)21(12)28-14/h6-10,24,26-27H,1H2,2-5H3 LGFMLQQVQWNWFN-UHFFFAOYSA-N C=CC(c1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)c2c(c1)C=CC(O2)(C)C)(C)C NPC18100 Gerontoxanthone G 4,8,9-trihydroxy-2,3,3-trimethyl-7-(3-methylbut-2-enyl)-2H-furo[3,2-b]xanthen-5-one CHEMBL479107 14412268 8356 NPC18100 C23H24O6 396.16 0.8396 3.33 3.058 1 3 96.22 10 4 29 0 InChI=1S/C23H24O6/c1-10(2)6-7-12-8-13-19(25)16-14(29-22(13)21(27)18(12)24)9-15-17(20(16)26)23(4,5)11(3)28-15/h6,8-9,11,24,26-27H,7H2,1-5H3 IBAHQFUORXONGI-UHFFFAOYSA-N CC(=CCc1cc2c(c(c1O)O)oc1c(c2=O)c(O)c2c(c1)OC(C2(C)C)C)C NPC304008 Gerontoxanthone I 1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one CHEMBL478791 14412270 ZINC000015256039 8358 NPC304008 C23H24O6 396.16 1.24 3.33 3.35 1 4 107.22 12 3 29 0 InChI=1S/C23H24O6/c1-6-23(4,5)16-19(27)12(8-7-11(2)3)17(25)15-18(26)13-9-10-14(24)20(28)21(13)29-22(15)16/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3 SHKQTNVZRNUENO-UHFFFAOYSA-N C=CC(c1c(O)c(CC=C(C)C)c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C NPC120537 Getiacaulein 2,8-dihydroxy-1,6-dimethoxyxanthen-9-one CHEMBL467590 5281634 ZINC000006403380 31017 NPC120537 C15H12O6 288.06 -1.4421 2.45 0.689 1 2 85.22 6 3 21 0 InChI=1S/C15H12O6/c1-19-7-5-9(17)12-11(6-7)21-10-4-3-8(16)15(20-2)13(10)14(12)18/h3-6,16-17H,1-2H3 WYOSCUWDVFHQFY-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(OC)c(cc1)O NPC164859 Gf (2S)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate CHEMBL299889 1549344;92953 UNPD149159 NPC164859 C11H14N2O3 222.1 -1.3678 2.12 -0.207 5 3 95.91 8 1 16 0 InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1 JBCLFWXMTIKCCB-VIFPVBQESA-N NCC(=N[C@H](C(=O)O)Cc1ccccc1)O NPC9848 Gibberellin A3 CHEMBL1232952 6466 ZINC000003860467 33469 NPC9848 C19H22O6 346.14 -0.0109 2.89 -0.595 6 3 104.06 5 5 25 0 InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 IXORZMNAPKEEDV-OBDJNFEBSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O NPC117214 Gigantol 4-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-2-methoxyphenol CHEMBL219553 10221179 ZINC000000025159 8379 NPC117214 C16H18O4 274.12 -0.8994 2.78 3.084 0 2 58.92 9 2 20 0 InChI=1S/C16H18O4/c1-19-14-8-12(7-13(17)10-14)4-3-11-5-6-15(18)16(9-11)20-2/h5-10,17-18H,3-4H2,1-2H3 BMSPEISBKGSBTR-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)O)cc(c1)O NPC20287 Gingerol (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one CHEMBL402978 442793 UNPD73001 43381 NPC20287 C17H26O4 294.18 -2.2553 2.89 2.887 2 2 66.76 14 1 21 0 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 NLDDIKRKFXEWBK-AWEZNQCLSA-N CCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O NPC179092 Gingkolic Acid 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid CHEMBL445177 5281858 ZINC000008234358 NPC179092 C22H34O3 346.25 -2.1994 3.55 10.037 2 2 57.53 17 1 25 2 InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7- YXHVCZZLWZYHSA-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCc1cccc(c1C(=O)O)O NPC265624 Ginkgetin 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)chromen-4-one CHEMBL377324 5271805 ZINC000001531664 8400 NPC265624 C32H22O10 566.12 -2.952 3.88 3.34 2 4 151.98 11 6 42 0 InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-36H,1-2H3 AIFCFBUSLAEIBR-UHFFFAOYSA-N COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)OC NPC272454 Ginkgolic Acid 13:0 2-hydroxy-6-tridecylbenzoic acid CHEMBL476921 161306 ZINC000044419004 NPC272454 C20H32O3 320.24 -3.7544 3.33 9.415 2 2 57.53 16 1 23 2 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18(21)19(17)20(22)23/h13,15-16,21H,2-12,14H2,1H3,(H,22,23) VEPUCZUJLKAVNM-UHFFFAOYSA-N CCCCCCCCCCCCCc1cccc(c1C(=O)O)O NPC292665 Ginkgolic Acid 17:1 2-[(Z)-heptadec-10-enyl]-6-hydroxybenzoic acid CHEMBL470768 5469634 ZINC000042835776 NPC292665 C24H38O3 374.28 -2.7754 3.77 11.175 2 2 57.53 19 1 27 2 InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(25)23(21)24(26)27/h7-8,17,19-20,25H,2-6,9-16,18H2,1H3,(H,26,27)/b8-7- MBYNDKVOZOAOIS-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCCCc1cccc(c1C(=O)O)O NPC114365 Ginkgolide A CHEMBL465161 9909368 ZINC000004245650 NPC114365 C20H24O9 408.14 -0.745 2.67 1.176 9 2 128.59 7 6 29 0 InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17-,18+,19-,20-/m1/s1 FPUXKXIZEIDQKW-VKMVSBOZSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4(C2)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C NPC292803 Ginkgolide M CHEMBL2113267 71450923 NPC292803 C20H24O10 424.14 -1.6453 2.56 -0.185 10 3 148.82 8 6 30 0 InChI=1S/C20H24O10/c1-5-6-8(27-13(5)24)10(22)19-12-7(21)9(17(2,3)4)18(19)11(23)14(25)29-16(18)30-20(6,19)15(26)28-12/h5-12,16,21-23H,1-4H3/t5-,6-,7+,8+,9-,10-,11-,12?,16?,18?,19+,20+/m0/s1 KDKROYXEHCYLJQ-DDQXZYLESA-N O=C1O[C@@H]2[C@H]([C@@H]1C)[C@@]13[C@]4([C@H]2O)C(OC3=O)[C@@H]([C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)O NPC132304 Ginkolide B CHEMBL514432 6324617 ZINC000008552017 NPC132304 C20H24O10 424.14 -1.3181 2.56 0.146 10 3 148.82 8 6 30 0 InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11+,15+,17+,18+,19-,20-/m1/s1 SQOJOAFXDQDRGF-MMQTXUMRSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)C[C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C NPC226738 Ginnalin A [(2R,3S,4S,5S)-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL1933684 5318457 ZINC000014422056 95 NPC226738 C20H20O13 468.09 -4.1971 2.23 -0.805 7 8 223.67 15 3 33 1 InChI=1S/C20H20O13/c21-9-1-7(2-10(22)15(9)25)19(29)32-5-13-17(27)18(28)14(6-31-13)33-20(30)8-3-11(23)16(26)12(24)4-8/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1 IGKWMHUOBKCUQU-LTCOOKNTSA-N O[C@@H]1[C@H](OC[C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O NPC225036 Ginnalin B [(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL1933678 44512370 ZINC000014422042 NPC225036 C13H16O9 316.08 -3.1854 1.9 -1.198 6 6 156.91 10 2 22 1 InChI=1S/C13H16O9/c14-6-1-5(2-7(15)10(6)17)13(20)22-4-9-12(19)11(18)8(16)3-21-9/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11+,12+/m0/s1 NUVIRDWXIBOJTE-LUTQBAROSA-N O[C@H]1CO[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1cc(O)c(c(c1)O)O NPC75763 Ginnalin C [(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate CHEMBL1933681 44512371 ZINC000014422035 NPC75763 C13H16O9 316.08 -3.1854 1.9 -1.198 6 6 156.91 10 2 22 1 InChI=1S/C13H16O9/c14-3-8-11(18)12(19)9(4-21-8)22-13(20)5-1-6(15)10(17)7(16)2-5/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11-,12-/m1/s1 JSUKXSPCKOKNJD-RBLKWDMZSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC160734 Ginsenoside F1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol CHEMBL584011 9809542 ZINC000049722871 NPC160734 C36H62O9 638.44 0.0217 4.43 4.981 9 7 160.07 22 5 45 1 InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1 XNGXWSFSJIQMNC-FIYORUNESA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC155010 Ginsenoside Rg2 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol CHEMBL505747 21599924 UNPD82589 8430 NPC155010 C42H72O13 784.5 -1.2252 4.65 4.147 13 9 218.99 27 6 55 2 InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+,35-,36-,37+,39+,40+,41+,42-/m0/s1 AGBCLJAHARWNLA-DQUQINEDSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC88000 Ginsenoside Rh2 (2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL1783834 119307 ZINC000072129809 NPC88000 C36H62O8 622.44 0.788 4.54 6.855 8 6 139.84 21 5 44 2 InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 CKUVNOCSBYYHIS-IRFFNABBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC97700 Gitonin CHEMBL505764 44584313 8458 NPC97700 C50H82O22 1034.53 -6.1361 4.54 1.401 22 12 335.06 27 10 72 3 InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1 BJNQXJIQCPPOHN-IHUGAGLBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC220217 Gitoxigenin 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL464658 348482 ZINC000003978407 33004 NPC220217 C23H34O5 390.24 -0.7988 3.44 2.655 5 3 86.99 6 5 28 0 InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 PVAMXWLZJKTXFW-VQMOFDJESA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C NPC193893 Gitoxin 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL109317 91540 ZINC000238809171 NPC193893 C41H64O14 780.43 -3.8714 4.43 2.385 14 6 203.06 18 8 55 2 InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 LKRDZKPBAOKJBT-CNPIRKNPSA-N O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O NPC37496 Glabranin (2S)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one CHEMBL253998 124049 ZINC000000113294 8486 NPC37496 C20H20O4 324.14 0.5233 3.22 3.963 1 2 66.76 7 3 24 0 InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 DAWSYIQAGQMLFS-SFHVURJKSA-N CC(=CCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1)O)C NPC118683 Glabridin 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]benzene-1,3-diol CHEMBL480477 124052 ZINC000004098719 NPC118683 C20H20O4 324.14 -0.1402 3.22 3.207 0 2 58.92 5 4 24 0 InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1 LBQIJVLKGVZRIW-ZDUSSCGKSA-N Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C NPC150408 Glabrol (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL462721 11596309 UNPD133850 8498 NPC150408 C25H28O4 392.2 2.4007 3.77 4.8 1 2 66.76 11 3 29 0 InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1 CUFAXDWQDQQKFF-DEOSSOPVSA-N CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C NPC266572 Glabrone 7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one CHEMBL600457 5317652 UNPD185642 38370 NPC266572 C20H16O5 336.1 -0.6795 3.11 2.912 1 2 75.99 5 4 25 0 InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3 COLMVFWKLOZOOP-UHFFFAOYSA-N Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1O)C=CC(O2)(C)C NPC470628 Glaucarubin CHEMBL2106871 15063 NPC470628 C25H36O10 496.23 -2.1375 3.11 0.166 10 5 162.98 14 5 35 0 InChI=1S/C25H36O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-18,20,26-28,31-32H,6,8-9H2,1-5H3/t11-,12?,13+,14?,15?,16?,17-,18-,20?,22?,23-,24?,25-/m1/s1 LZKVXMYVBSNXER-DCNWDFLTSA-N CCC(C(=O)OC1C(=O)OC2C34C1[C@@H](C)[C@@H](O)[C@](C4[C@@]1(C(C2)C(=C[C@@H]([C@H]1O)O)C)C)(OC3)O)(O)C NPC289312 Glaucarubolone CHEMBL523681 10475713 8509 NPC289312 C20H26O8 394.16 -1.9308 2.78 -0.109 8 4 133.52 7 5 28 0 InChI=1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20-/m1/s1 FJHVIRYYVWNHSM-RDOVZJMRSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H]([C@H]1O)[C@@H](C)[C@H]([C@]3(OC4)O)O)C)O)C NPC99659 Glaucine (6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline CHEMBL228082 16754 ZINC000000607911 NPC99659 C21H25NO4 355.18 0.1875 3.22 2.237 1 0 40.16 9 4 26 0 InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1 RUZIUYOSRDWYQF-HNNXBMFYSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(OC)cc3CCN1C NPC180849 Glaucocalyxin A CHEMBL549359 10471963 ZINC000003918317 8516 NPC180849 C20H28O4 332.2 0.0756 3.22 0.934 4 2 74.6 5 4 24 0 InChI=1S/C20H28O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15,17,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1 UCDVIBNDYLUWFP-MJTHGBBVSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CCC(=O)C1(C)C NPC13949 Glaucocalyxin B CHEMBL563681 14193399 ZINC000095911660 NPC13949 C22H30O5 374.21 0.4547 3.33 1.674 5 1 80.67 7 4 27 0 InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3/t13-,14-,15+,17+,19+,21-,22-/m0/s1 LSUXOKVMORWDLT-KEXKRWMXSA-N CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1([C@H](O)C[C@H]1[C@@]3(C)CCC(=O)C1(C)C)C(=O)C2=C NPC241657 Glaucogenin C CHEMBL477935 44584797 NPC241657 C21H28O5 360.19 -0.8498 3.22 1.783 5 1 64.99 3 5 26 0 InChI=1S/C21H28O5/c1-20-8-7-14(22)9-13(20)4-5-15-16(20)6-3-12-10-24-21(2)18(12)17(11-25-21)26-19(15)23/h4,10,14-18,22H,3,5-9,11H2,1-2H3/t14-,15+,16-,17?,18+,20-,21-/m0/s1 ZCEYOMXMDDYIQP-ZYQXTWTMSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CCC2=CO[C@@]4([C@H]2C(OC3=O)CO4)C)C1)C NPC204048 Glaucolide K CHEMBL516705 11719358 UNPD105505 NPC204048 C23H30O9 450.19 1.053 3 2.103 9 0 117.73 13 3 32 0 InChI=1S/C23H30O9/c1-11(2)21(26)30-17-9-12(3)16(29-14(5)25)7-8-23(6)20(32-23)19-18(17)15(22(27)31-19)10-28-13(4)24/h12,16-17,19-20H,1,7-10H2,2-6H3/t12-,16-,17-,19-,20+,23+/m0/s1 SMSAHFFESNPUAJ-SAHIIEOHSA-N CC(=O)OCC1=C2[C@H](C[C@H](C)[C@H](CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)OC(=O)C)OC(=O)C(=C)C NPC158061 Glaucolide L CHEMBL465154 11711225 UNPD61019 NPC158061 C21H28O8 408.18 0.6739 2.89 1.792 8 1 111.66 11 3 29 0 InChI=1S/C21H28O8/c1-10(2)19(24)27-15-8-11(3)14(26-12(4)23)6-7-21(5)18(29-21)17-16(15)13(9-22)20(25)28-17/h11,14-15,17-18,22H,1,6-9H2,2-5H3/t11-,14-,15-,17-,18+,21+/m0/s1 PHZVXWDOWQSRIQ-IFTCQUJZSA-N OCC1=C2[C@H](C[C@H](C)[C@H](CC[C@@]3([C@@H]([C@H]2OC1=O)O3)C)OC(=O)C)OC(=O)C(=C)C NPC260343 Glaucolide M [(4S,6S,7S,10R,11E)-7-acetyloxy-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2-oxo-4,5,6,7,8,9-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate CHEMBL465358 11612119 UNPD84643 NPC260343 C23H30O9 450.19 0.8686 3 2.094 9 1 125.43 14 2 32 0 InChI=1S/C23H30O9/c1-12(2)21(26)31-18-9-13(3)17(30-15(5)25)7-8-23(6,28)10-19-20(18)16(22(27)32-19)11-29-14(4)24/h10,13,17-18,28H,1,7-9,11H2,2-6H3/b19-10+/t13-,17-,18-,23+/m0/s1 ICDFEPLJXGFLMV-QIQGQPBLSA-N CC(=O)OCC1=C2[C@H](C[C@H](C)[C@H](CC[C@@](/C=C\2/OC1=O)(C)O)OC(=O)C)OC(=O)C(=C)C NPC112492 Gleditsia Saponin C [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5S,6S)-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-4-[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL504224 44584163 NPC112492 C94H148O43 1964.94 -6.2311 7.07 0.113 43 22 662.41 68 13 137 3 InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)132-75-72(131-77(116)43(33-95)20-18-26-90(11,119)16-2)56(101)41(4)126-84(75)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96)34-120-78)85(129-51)137-86(117)94-30-29-87(6,7)31-45(94)44-21-22-53-91(12)27-24-55(88(8,9)52(91)23-28-92(53,13)93(44,14)32-54(94)100)130-82-67(112)62(107)60(105)50(128-82)38-124-83-73(59(104)48(98)36-123-83)135-79-66(111)58(103)47(97)35-121-79/h15-16,19-21,41-42,45-75,78-85,95-114,118-119H,1-2,17-18,22-39H2,3-14H3/b40-19+,43-20+/t41-,42-,45+,46+,47+,48-,49+,50+,51+,52-,53+,54+,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,78-,79-,80-,81-,82-,83-,84+,85-,89+,90+,91-,92+,93+,94+/m0/s1 SPFLAGMYUISNQO-HWAXQYJXSA-N OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)O[C@H]1[C@@H](OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@H]([C@@H]([C@H]3O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]([C@@H]1O)C NPC297950 Gleditsioside A [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL3357148 10796625 UNPD139722 NPC297950 C78H124O35 1620.79 -5.5168 6.19 1.603 35 18 536.73 52 12 113 3 InChI=1S/C78H124O35/c1-12-74(8,98)19-13-14-33(2)63(96)99-31-41-50(87)52(89)62(112-67-57(94)53(90)59(34(3)105-67)109-66-58(95)60(40(82)30-102-66)110-64-54(91)46(83)37(79)27-100-64)70(107-41)113-71(97)78-24-22-72(4,5)26-36(78)35-15-16-44-75(9)20-18-45(73(6,7)43(75)17-21-77(44,11)76(35,10)23-25-78)108-68-56(93)51(88)49(86)42(106-68)32-104-69-61(48(85)39(81)29-103-69)111-65-55(92)47(84)38(80)28-101-65/h12,14-15,34,36-62,64-70,79-95,98H,1,13,16-32H2,2-11H3/b33-14+/t34-,36-,37+,38+,39-,40+,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57+,58+,59-,60-,61+,62+,64-,65-,66-,67-,68-,69-,70-,74+,75-,76+,77+,78-/m0/s1 PSWTYKAGISJRNR-YRGLWYEXSA-N C=C[C@](CC/C=C(/C(=O)OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)\C)(O)C NPC472268 Gleditsioside B [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL3357149 10701743 NPC472268 C78H124O36 1636.79 -6.6075 6.08 0.566 36 19 556.96 53 12 114 3 InChI=1S/C78H124O36/c1-11-74(7,99)18-12-13-34(26-79)63(97)100-31-41-50(88)52(90)62(113-67-57(95)53(91)59(33(2)106-67)110-66-58(96)60(40(83)30-103-66)111-64-54(92)46(84)37(80)27-101-64)70(108-41)114-71(98)78-23-21-72(3,4)25-36(78)35-14-15-44-75(8)19-17-45(73(5,6)43(75)16-20-77(44,10)76(35,9)22-24-78)109-68-56(94)51(89)49(87)42(107-68)32-105-69-61(48(86)39(82)29-104-69)112-65-55(93)47(85)38(81)28-102-65/h11,13-14,33,36-62,64-70,79-96,99H,1,12,15-32H2,2-10H3/b34-13+/t33-,36-,37+,38+,39-,40+,41+,42+,43-,44+,45-,46-,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57+,58+,59-,60-,61+,62+,64-,65-,66-,67-,68-,69-,70-,74?,75-,76+,77+,78-/m0/s1 ORMLQCLBYVIXAG-VNWVVGBMSA-N OC/C(=C\CCC(C=C)(O)C)/C(=O)OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O NPC23020 Gleditsioside C [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL3357150 21604045 UNPD138785 NPC23020 C84H134O42 1814.83 -8.9275 6.08 -1.994 42 23 656.34 60 13 126 3 InChI=1S/C84H134O42/c1-11-80(7,109)18-12-13-34(25-85)68(107)110-31-42-53(97)56(100)66(125-75-67(124-73-60(104)54(98)51(95)41(26-86)117-73)61(105)63(33(2)116-75)121-71-62(106)64(40(90)30-113-71)122-69-57(101)48(92)37(87)27-111-69)76(119-42)126-77(108)84-22-21-78(3,4)23-36(84)35-14-15-45-81(8)19-17-47(79(5,6)44(81)16-20-82(45,9)83(35,10)24-46(84)91)120-72-59(103)55(99)52(96)43(118-72)32-115-74-65(50(94)39(89)29-114-74)123-70-58(102)49(93)38(88)28-112-70/h11,13-14,33,36-67,69-76,85-106,109H,1,12,15-32H2,2-10H3/b34-13+/t33-,36-,37+,38+,39-,40+,41+,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,52+,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63-,64-,65+,66+,67+,69-,70-,71-,72-,73-,74-,75-,76-,80+,81-,82+,83+,84+/m0/s1 AFLKYKNVPJFJBF-CYNZVBCFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O[C@@H]([C@H]([C@@H]3O)O)COC(=O)/C(=C/CC[C@@](C=C)(O)C)/CO)OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@H]([C@@H]([C@H]3O)O)O)(C)C)O[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)[C@@H]([C@H]([C@H]1O)O)O NPC32858 Glimepiride CHEMBL1481 NA MOL007180 NPC32858 C24H34N4O5S 490.22 0.2885 3 4.487 9 3 140.04 14 3 34 0 InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19- WIGIZIANZCJQQY-RUCARUNLSA-N CCC1=C(C)CN(C1=O)C(=NCCc1ccc(cc1)S(=O)(=O)NC(=N[C@@H]1CC[C@H](CC1)C)O)O NPC166036 Glisoflavone 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-7-hydroxy-5-methoxychromen-4-one CHEMBL1223641 5487298 UNPD30892 NPC166036 C21H20O6 368.13 -0.222 3.11 2.967 1 3 96.22 10 3 27 0 InChI=1S/C21H20O6/c1-11(2)4-5-12-6-13(7-16(23)20(12)24)15-10-27-18-9-14(22)8-17(26-3)19(18)21(15)25/h4,6-10,22-24H,5H2,1-3H3 PYVPKOSKOWDDSV-UHFFFAOYSA-N COc1cc(O)cc2c1c(=O)c(co2)c1cc(O)c(c(c1)CC=C(C)C)O NPC116119 Glochidiol (1R,3aR,5aR,5bR,7aS,9S,11S,11aR,11bS,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol CHEMBL470447 44559213 8562 NPC116119 C30H50O2 442.38 2.6582 4.54 10.238 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20-,21-,22-,23-,24-,25+,27+,28+,29+,30-/m0/s1 SWEUJTWPRYKNNX-NLRQXZAZSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@@H](O)C[C@@H](C1(C)C)O)C NPC212290 Gluco-Aurantioobtusin 1,7-dihydroxy-2,8-dimethoxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione CHEMBL464229 442725 ZINC000004098650 30638 NPC212290 C23H24O12 492.13 -3.117 2.67 -1.543 7 6 192.44 14 4 35 1 InChI=1S/C23H24O12/c1-7-4-8-13(22(33-3)14(7)25)17(28)12-9(15(8)26)5-10(21(32-2)18(12)29)34-23-20(31)19(30)16(27)11(6-24)35-23/h4-5,11,16,19-20,23-25,27,29-31H,6H2,1-3H3/t11-,16-,19+,20-,23-/m1/s1 LQYQYAJWKXDTHR-PHVGODQESA-N OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(C)c(c(c4C(=O)c3c(c2OC)O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC220922 Gluconolactone (3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one CHEMBL1200829 7027 NPC220922 C6H10O6 178.05 -2.229 1.46 -1.203 6 4 107.22 5 1 12 0 InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1 PHOQVHQSTUBQQK-SQOUGZDYSA-N OC[C@H]1OC(=O)[C@@H]([C@H]([C@@H]1O)O)O NPC199357 Gluco-Obtusifolin 8-hydroxy-1-methoxy-3-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione CHEMBL517625 442761 UNPD131827 NPC199357 C22H22O10 446.12 -2.6049 2.78 -0.136 7 5 162.98 11 4 32 0 InChI=1S/C22H22O10/c1-8-6-10-14(17(27)13-9(15(10)25)4-3-5-11(13)24)21(30-2)20(8)32-22-19(29)18(28)16(26)12(7-23)31-22/h3-6,12,16,18-19,22-24,26,28-29H,7H2,1-2H3/t12-,16-,18+,19-,22+/m1/s1 JMDQOFZFOJHOMU-UJPYTVAASA-N OC[C@H]1O[C@@H](Oc2c(C)cc3c(c2OC)C(=O)c2c(C3=O)cccc2O)[C@@H]([C@H]([C@@H]1O)O)O NPC197087 Glutamine (2S)-2,5-diamino-5-oxopentanoic acid CHEMBL930 5961;6992086 UNPD3701 NPC197087 C5H10N2O3 146.07 -1.4816 1.46 -2.943 5 4 107.4 7 0 10 0 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 ZDXPYRJPNDTMRX-VKHMYHEASA-N OC(=N)CC[C@@H](C(=O)O)N NPC125575 Glutarate hydron;pentanedioate CHEMBL1162495 23322899;743 UNPD195852 NPC125575 C5H8O4 132.04 -0.698 1.57 -0.352 4 2 74.6 6 0 9 0 InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) JFCQEDHGNNZCLN-UHFFFAOYSA-N OC(=O)CCCC(=O)O NPC174304 Glutathione (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid CHEMBL1543 124886;25246407 UNPD47599 NPC174304 C10H17N3O6S 307.08 -1.6393 1.46 -3.978 9 5 204.6 15 0 20 0 InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 RWSXRVCMGQZWBV-WDSKDSINSA-N SC[C@@H](C(=NCC(=O)O)O)N=C(CC[C@@H](C(=O)O)N)O NPC106364 Glutinol (3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-ol CHEMBL452242 9932254 ZINC000040980852 36876 NPC106364 C30H50O 426.39 3.0116 4.65 11.546 1 1 20.23 9 5 31 1 InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 HFSACQSILLSUII-ISSAZSKYSA-N O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C NPC108476 Glutinol Acetate [(3S,6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-1,2,3,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydropicen-3-yl] acetate CHEMBL487567 1781002 ZINC000002126370 NPC108476 C32H52O2 468.4 3.3907 4.76 12.286 2 0 26.3 11 5 34 1 InChI=1S/C32H52O2/c1-21(33)34-26-13-11-23-22(28(26,4)5)10-12-24-30(23,7)17-19-32(9)25-20-27(2,3)14-15-29(25,6)16-18-31(24,32)8/h10,23-26H,11-20H2,1-9H3/t23-,24+,25-,26+,29-,30+,31-,32+/m1/s1 CQQNBMVDVWGBMD-JZWVFCOJSA-N CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C NPC296697 Glutinone (6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one CHEMBL517609 10071029 ZINC000040393108 38758 NPC296697 C30H48O 424.37 3.5813 4.65 11.756 1 0 17.07 8 5 31 1 InChI=1S/C30H48O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-23H,10-19H2,1-8H3/t21-,22+,23-,27-,28+,29-,30+/m1/s1 XUPCBKGIPJPDGW-VZTATICASA-N O=C1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2([C@]3(C)CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C1(C)C NPC53986 Glyasperin C 4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol CHEMBL1630857 480859 ZINC000005854521 8797 NPC53986 C21H24O5 356.16 0.3173 3.22 2.833 0 3 79.15 10 3 26 0 InChI=1S/C21H24O5/c1-12(2)4-6-16-19(24)10-20-17(21(16)25-3)8-13(11-26-20)15-7-5-14(22)9-18(15)23/h4-5,7,9-10,13,22-24H,6,8,11H2,1-3H3/t13-/m0/s1 RCZMWVKBVFOCEE-ZDUSSCGKSA-N COc1c2C[C@@H](COc2cc(c1CC=C(C)C)O)c1ccc(cc1O)O NPC38664 Glyasperin D 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol CHEMBL1563332 480860 ZINC000005854524 8798 NPC38664 C22H26O5 370.18 0.7258 3.33 3.352 0 2 68.15 11 3 27 0 InChI=1S/C22H26O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8,10-11,14,23-24H,7,9,12H2,1-4H3/t14-/m0/s1 DDMAUIOCNQXFHL-AWEZNQCLSA-N COc1c2C[C@@H](COc2cc(c1CC=C(C)C)OC)c1ccc(cc1O)O NPC2613 Glyasperin H 3-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2,6-dimethoxyphenol CHEMBL498725 44592902 UNPD57035 NPC2613 C22H24O5 368.16 0.2165 3.33 3.282 0 1 57.15 8 4 27 0 InChI=1S/C22H24O5/c1-22(2)10-9-16-17(27-22)7-5-13-11-14(12-26-20(13)16)15-6-8-18(24-3)19(23)21(15)25-4/h5-10,14,23H,11-12H2,1-4H3/t14-/m0/s1 KCINTAABQWLKML-AWEZNQCLSA-N COc1c(ccc(c1O)OC)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C NPC208280 Glyburide 5-chloro-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxybenzamide CHEMBL472 3488 ZINC000000537805 29791 NPC208280 C23H28ClN3O5S 493.14 -1.4483 2.89 5.1 7 3 128.96 13 3 33 1 InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29) ZNNLBTZKUZBEKO-UHFFFAOYSA-N COc1ccc(cc1C(=NCCc1ccc(cc1)S(=O)(=O)NC(=NC1CCCCC1)O)O)Cl NPC262585 Glyceollin I CHEMBL1774987 162807 ZINC000000901095 NPC262585 C20H18O5 338.12 -0.6447 3.11 2.285 1 2 68.15 4 5 25 0 InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 YIFYYPKWOQSCRI-AZUAARDMSA-N Oc1ccc2c(c1)O[C@@H]1[C@@]2(O)COc2c1ccc1c2C=CC(O1)(C)C NPC157340 Glycerin propane-1,2,3-triol CHEMBL692 753 UNPD136665 33596 NPC157340 C3H8O3 92.05 -1.4081 1.46 -1.88 3 3 60.69 5 0 6 0 InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 PEDCQBHIVMGVHV-UHFFFAOYSA-N OCC(CO)O NPC127091 Glyceryl Monolinoleate [(2S)-2,3-dihydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate CHEMBL188361 6436630 39774 NPC127091 C21H38O4 354.28 -1.7476 3.33 6.805 4 2 66.76 21 0 25 2 InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1 WECGLUPZRHILCT-GSNKCQISSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)O NPC53463 Glyceryl Monostearate 2,3-dihydroxypropyl octadecanoate CHEMBL255696 24699 38883 NPC53463 C21H42O4 358.31 -5.2728 3.33 7.648 4 2 66.76 23 0 25 2 InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3 VBICKXHEKHSIBG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O NPC126681 Glycine 2-aminoacetic acid CHEMBL773 750;5257127 UNPD100602 NPC126681 C2H5NO2 75.03 -1.1915 1.35 -3.35 3 2 63.32 3 0 5 0 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH-UHFFFAOYSA-N NCC(=O)O NPC59650 Glycinebetaine 2-(trimethylazaniumyl)acetate CHEMBL1182 247 UNPD173950 23713 NPC59650 C5H11NO2 117.08 -2.2564 1.68 -1.227 2 0 40.13 6 0 8 0 InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 KWIUHFFTVRNATP-UHFFFAOYSA-N [O-]C(=O)C[N+](C)(C)C NPC170333 Glycocitrine-I 1,3,5-trihydroxy-10-methyl-4-(3-methylbut-2-enyl)acridin-9-one CHEMBL1668598 11580650 ZINC000014819123 16171 NPC170333 C19H19NO4 325.13 0.3482 3 2.127 2 3 81 8 3 24 0 InChI=1S/C19H19NO4/c1-10(2)7-8-11-14(22)9-15(23)16-18(11)20(3)17-12(19(16)24)5-4-6-13(17)21/h4-7,9,21-23H,8H2,1-3H3 OPPJKACRWCPJGU-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1n(C)c1c(O)cccc1c2=O)O)C NPC7560 Glycocitrine-Iv 1,3,5-trihydroxy-4-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one CHEMBL463652 9998312 UNPD154791 NPC7560 C20H21NO5 355.14 0.2964 3 1.683 2 3 90.23 10 3 26 0 InChI=1S/C20H21NO5/c1-10(2)8-9-12-18(24)14-16(20(26-4)19(12)25)21(3)15-11(17(14)23)6-5-7-13(15)22/h5-8,22,24-25H,9H2,1-4H3 GKBPFZFFEMNSRA-UHFFFAOYSA-N COc1c(O)c(CC=C(C)C)c(c2c1n(C)c1c(c2=O)cccc1O)O NPC308137 Glycosinine 2-methoxy-9H-carbazole-3-carbaldehyde CHEMBL1088189 6483032 UNPD73597 NPC308137 C14H11NO2 225.08 -0.6646 2.67 3.074 2 1 42.09 3 3 17 0 InChI=1S/C14H11NO2/c1-17-14-7-13-11(6-9(14)8-16)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3 SIUSRUNIJUFYPR-UHFFFAOYSA-N O=Cc1cc2c(cc1OC)[nH]c1c2cccc1 NPC46561 Glycozolidal 2,6-dimethoxy-9H-carbazole-3-carbaldehyde CHEMBL2036045 182690 UNPD92649 8831 NPC46561 C15H13NO3 255.09 -0.7164 2.67 2.419 2 1 51.32 5 3 19 0 InChI=1S/C15H13NO3/c1-18-10-3-4-13-12(6-10)11-5-9(8-17)15(19-2)7-14(11)16-13/h3-8,16H,1-2H3 WCKFRKXQABCDRE-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(C=O)c(cc1[nH]2)OC NPC135325 Glycybenzofuran 4-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-5-methoxy-6-(3-methylbut-2-enyl)benzene-1,3-diol CHEMBL1223582 46934435 UNPD76754 NPC135325 C21H22O5 354.15 0.9326 3.22 3.033 0 3 83.06 11 3 26 0 InChI=1S/C21H22O5/c1-11(2)5-7-15-16(23)10-17(24)19(21(15)25-4)20-12(3)14-8-6-13(22)9-18(14)26-20/h5-6,8-10,22-24H,7H2,1-4H3 OEIIVGQLDAYZNT-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)cc(c1c1oc2c(c1C)ccc(c2)O)O NPC221777 Glycyrdione A 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propane-1,3-dione CHEMBL2437373 15742118 ZINC000101702430 NPC221777 C25H28O5 408.19 1.8811 3.66 4.937 2 3 94.83 15 2 30 0 InChI=1S/C25H28O5/c1-15(2)5-7-17-11-18(9-10-21(17)26)22(27)13-24(29)20-12-19(8-6-16(3)4)23(28)14-25(20)30/h5-6,9-12,14,26,28,30H,7-8,13H2,1-4H3 VDOHBGQSFOWYTB-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)C(=O)CC(=O)c1cc(CC=C(C)C)c(cc1O)O)C NPC260296 Glycyrol 3,9-dihydroxy-1-methoxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one CHEMBL132695 5320083 ZINC000013130921 25427 NPC260296 C21H18O6 366.11 0.6598 3.11 2.978 1 2 89.13 8 4 27 0 InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3 LWESBHWAOZORCQ-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O NPC238279 Glycyrrhisoflavone 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxychromen-4-one CHEMBL491515 5317764 ZINC000014762993 8843 NPC238279 C20H18O6 354.11 -0.6305 3 2.448 1 4 107.22 9 3 26 0 InChI=1S/C20H18O6/c1-10(2)3-4-11-5-12(6-16(23)19(11)24)14-9-26-17-8-13(21)7-15(22)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3 JOQWUUJQWPZLAT-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)c1coc2c(c1=O)c(O)cc(c2)O)C NPC202666 Glycyrrhizin (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL441687 14982 ZINC000096015174 NPC202666 C42H62O16 822.4 -1.6063 4.32 4.414 16 8 267.04 22 7 58 2 InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1 LPLVUJXQOOQHMX-QWBHMCJMSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C NPC75906 Gnaphalin CHEMBL465001 44584264 UNPD157491 24651 NPC75906 C20H24O6 360.16 -1.8522 3 0.998 5 1 89.27 4 5 26 0 InChI=1S/C20H24O6/c1-12-7-16(22)20(10-21)15(3-2-5-18(20)11-25-18)19(12)8-14(26-17(19)23)13-4-6-24-9-13/h4,6,9,12,14-15,21H,2-3,5,7-8,10-11H2,1H3/t12-,14+,15-,18+,19-,20+/m1/s1 KRDZPLIXVXKNST-AVIVPSALSA-N OC[C@@]12C(=O)C[C@H]([C@@]3([C@H]1CCC[C@@]12CO1)C[C@H](OC3=O)c1cocc1)C NPC274291 Gnf-Pf-180 (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol CHEMBL576997 94175 ZINC000001319234 7002 NPC274291 C20H24N2O2 324.18 -0.5136 3.22 2.662 3 1 45.59 6 2 24 0 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20+/m0/s1 LOUPRKONTZGTKE-AFHBHXEDSA-N C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O NPC94337 Gnf-Pf-1841 (1aR,6R,7R,7aR,7bR)-6-hydroxy-7,7a-dimethyl-1a-prop-1-en-2-yl-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-2-one CHEMBL586685 177175 UNPD57375 NPC94337 C15H20O3 248.14 0.2355 2.78 0.021 3 1 49.83 5 3 18 0 InChI=1S/C15H20O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11,13,16H,1,5-6H2,2-4H3/t9-,11+,13+,14+,15-/m0/s1 PCBDXYONDOCJPR-OANMRLRGSA-N C[C@@]12[C@H]3O[C@@]3(C(=C)C)C(=O)C=C2CC[C@H]([C@@H]1C)O NPC22062 Gnf-Pf-2160 5-hydroxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL601333 5480901 7929 NPC22062 C28H32O14 592.18 -4.4698 3 0.144 10 7 214.06 16 5 42 1 InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3 YFVGIJBUXMQFOF-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O NPC58373 Gnf-Pf-2580 7-hydroxy-2,8-dimethoxyphenanthrene-1,4-dione CHEMBL600127 174864 ZINC000000899257 4583 NPC58373 C16H12O5 284.07 -1.1772 2.67 1.403 3 1 72.83 5 3 21 0 InChI=1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3 BMYGDZTYQFCHKI-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)ccc1c2ccc(c1OC)O NPC27659 Gnf-Pf-2961 7-hydroxy-2-methoxyphenanthrene-1,4-dione CHEMBL582103 637413 ZINC000002526481 NPC27659 C15H10O4 254.06 -1.1254 2.67 2.058 3 1 63.6 3 3 19 0 InChI=1S/C15H10O4/c1-19-13-7-12(17)14-10-5-3-9(16)6-8(10)2-4-11(14)15(13)18/h2-7,16H,1H3 FVUZCFUZMSCPCK-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)ccc1c2ccc(c1)O NPC129930 Gnf-Pf-349 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one CHEMBL601587 119458 ZINC000059790817 36087 NPC129930 C27H26O12 542.14 -2.693 3.11 0.909 7 4 162.6 12 6 39 0 InChI=1S/C27H26O12/c1-33-16-6-12-13(7-17(16)34-2)25(39-27-24(31)23(30)22(29)19(8-28)38-27)14-9-35-26(32)21(14)20(12)11-3-4-15-18(5-11)37-10-36-15/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1 BJGIWVGXMRUMNA-WBYCZGBQSA-N OC[C@H]1O[C@@H](Oc2c3COC(=O)c3c(c3c2cc(OC)c(c3)OC)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O NPC178902 Gnf-Pf-5230 N-[2-(4-hydroxyphenyl)ethyl]acetamide CHEMBL152117 121051 ZINC000005160274 NPC178902 C10H13NO2 179.09 -0.489 2.23 1.798 2 2 52.82 6 1 13 0 InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) ATDWJOOPFDQZNK-UHFFFAOYSA-N Oc1ccc(cc1)CCN=C(O)C NPC43304 Gnidilatidin CHEMBL504425 5358691 UNPD5825 NPC43304 C37H44O10 648.29 -0.6528 4.43 5.468 10 3 144.28 18 7 47 2 InChI=1S/C37H44O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h10-19,23,25-26,28-30,32,38,41-42H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25-,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1 CGSGRJNIABXQJQ-NSCQCFIPSA-N CCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)c1ccccc1 NPC309991 Gnidimacrin CHEMBL501600 44575159 23266 NPC309991 C44H54O12 774.36 -3.6009 4.98 8.405 12 4 173.74 16 9 56 2 InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40+,41+,42-,43-,44?/m1/s1 SSXCVTWCXHGTLK-HPSSUOODSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]1[C@H](C)CCCCCC[C@H]5O)C)[C@@H](C[C@]3(O4)C(=C)C)COC(=O)c1ccccc1 NPC49297 Gniditrin CHEMBL1159653 46905268 23300 NPC49297 C37H42O10 646.28 0.2843 4.43 5.104 10 3 144.28 17 7 47 1 InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31?,32-,33+,34-,35?,36?,37?/m1/s1 NEIGQRKMHFDLTK-FLWUMMFCSA-N CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](C)C23OC4(OC1(C(=C)C)C([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)CO)O4)c1ccccc1 NPC189609 Goiazensolide CHEMBL371358 5358393 ZINC000005410014 NPC189609 C19H20O7 360.12 0.8068 2.78 0.576 7 1 99.13 7 3 26 0 InChI=1S/C19H20O7/c1-9(2)17(22)25-14-7-19(4)15(21)6-12(26-19)11(8-20)5-13-16(14)10(3)18(23)24-13/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t13-,14+,16+,19-/m1/s1 HTMCLLSRQWRPTN-OKMRAYSCSA-N OC/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C[C@]2(OC1=CC2=O)C)OC(=O)C(=C)C NPC118162 Gomisin C CHEMBL404875 151529 ZINC000004098927 NPC118162 C30H32O9 536.2 -0.5025 3.77 4.763 3 1 101.91 14 5 39 0 InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1 UFCGDBKFOKKVAC-DSASHONVSA-N COc1cc2c(c(c1OC)OC)c1c(cc3c(c1OC)OCO3)C[C@@H]([C@]([C@H]2OC(=O)c1ccccc1)(C)O)C NPC224472 Gomisin F CHEMBL1081698 6325287 ZINC000038321736 8910 NPC224472 C28H34O9 514.22 0.947 3.55 2.895 3 1 101.91 16 4 37 0 InChI=1S/C28H34O9/c1-14(2)9-20(29)37-27-17-12-19-24(36-13-35-19)26(34-8)22(17)21-16(10-15(3)28(27,4)30)11-18(31-5)23(32-6)25(21)33-7/h9,11-12,15,27,30H,10,13H2,1-8H3/t15-,27-,28-/m0/s1 LCQKYZXWCLBYHK-WIKKSFEZSA-N COc1c2OCOc2cc2c1c1c(cc(c(c1OC)OC)OC)C[C@@H]([C@]([C@H]2OC(=O)C=C(C)C)(C)O)C NPC83049 Gomisin G CHEMBL515928 14992067 ZINC000042877077 8911 NPC83049 C30H32O9 536.2 -0.5025 3.77 4.763 3 1 101.91 14 5 39 0 InChI=1S/C30H32O9/c1-16-12-18-13-20(33-3)24(34-4)26(35-5)22(18)23-19(14-21-25(27(23)36-6)38-15-37-21)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1 OFDWKHIQKPKRKY-DSASHONVSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@]([C@H]2OC(=O)c2ccccc2)(C)O)C)cc(c(c1OC)OC)OC NPC276026 Gomisin J CHEMBL251864 3001686 ZINC000017779008 NPC276026 C22H28O6 388.19 -0.2186 3.22 3.518 0 2 77.38 12 3 28 0 InChI=1S/C22H28O6/c1-11-7-13-9-15(23)19(25-3)21(27-5)17(13)18-14(8-12(11)2)10-16(24)20(26-4)22(18)28-6/h9-12,23-24H,7-8H2,1-6H3/t11-,12+ PICOUNAPKDEPCA-TXEJJXNPSA-N COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c(c(c3)O)OC)C)cc(c1OC)O NPC230538 Gomisin O CHEMBL522973 5317808 ZINC000015262534 8922 NPC230538 C23H28O7 416.18 -0.4326 3.22 2.609 1 1 75.61 11 4 30 0 InChI=1S/C23H28O7/c1-11-7-13-8-16-21(30-10-29-16)22(27-5)17(13)18-14(19(24)12(11)2)9-15(25-3)20(26-4)23(18)28-6/h8-9,11-12,19,24H,7,10H2,1-6H3/t11-,12-,19+/m0/s1 GWDFJIBHVSYXQL-SYTFOFBDSA-N COc1cc2[C@H](O)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 NPC127491 Goniothalamin (2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one CHEMBL464443 6440856 ZINC000001686158 NPC127491 C13H12O2 200.08 0.943 2.67 4.876 2 0 26.3 2 2 15 0 InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+/t12-/m1/s1 RLGHFVLWYYVMQZ-BZYZDCJZSA-N O=C1C=CC[C@@H](O1)/C=C/c1ccccc1 NPC268243 Goodyeroside (4S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one CHEMBL2071309 10445498 ZINC000003975659 NPC268243 C10H16O8 264.08 -2.3023 1.68 -1.919 8 4 125.68 7 2 18 0 InChI=1S/C10H16O8/c11-2-5-7(13)8(14)9(15)10(18-5)17-4-1-6(12)16-3-4/h4-5,7-11,13-15H,1-3H2/t4-,5+,7+,8-,9+,10+/m0/s1 MQEPWBMWFIVRPS-MBOSOLAWSA-N OC[C@H]1O[C@@H](O[C@@H]2COC(=O)C2)[C@@H]([C@H]([C@@H]1O)O)O NPC27208 Gossypetin 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one CHEMBL253570 5280647 ZINC000006525297 8958 NPC27208 C15H10O8 318.04 -3.2615 2.23 0.847 2 6 147.68 7 3 23 1 InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H YRRAGUMVDQQZIY-UHFFFAOYSA-N Oc1cc(ccc1O)c1oc2c(O)c(O)cc(c2c(=O)c1O)O NPC68441 Gossypol 7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde CHEMBL51483 3503 ZINC000003775575 23094 NPC68441 C30H30O8 518.19 -0.7168 3.88 5.51 2 6 155.52 17 4 38 2 InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 QBKSWRVVCFFDOT-UHFFFAOYSA-N O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C NPC300557 Gracillin CHEMBL500045 159861 ZINC000252509543 NPC300557 C45H72O17 884.48 -4.4636 4.54 2.562 17 9 255.91 22 9 62 2 InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 YQEMAEKYNNOCBY-IEMDQPGHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC110126 Gramine 1-(1H-indol-3-yl)-N,N-dimethylmethanamine CHEMBL254348 6890 ZINC000000073686 37314 NPC110126 C11H14N2 174.12 -0.191 2.45 1.992 2 1 19.03 4 2 13 0 InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 OCDGBSUVYYVKQZ-UHFFFAOYSA-N CN(Cc1c[nH]c2c1cccc2)C NPC37348 Gramniphenol C 3-hydroxy-1-[6-hydroxy-2-methoxy-3-[(2S)-6-methoxy-2H-chromen-2-yl]phenyl]propan-1-one CHEMBL2333777 71579376 UNPD227614 NPC37348 C20H20O6 356.13 -0.9783 3 2.176 2 2 85.22 10 3 26 0 InChI=1S/C20H20O6/c1-24-13-4-8-17-12(11-13)3-7-18(26-17)14-5-6-15(22)19(20(14)25-2)16(23)9-10-21/h3-8,11,18,21-22H,9-10H2,1-2H3/t18-/m0/s1 FJRLGZIVEMDILD-SFHVURJKSA-N OCCC(=O)c1c(O)ccc(c1OC)[C@@H]1C=Cc2c(O1)ccc(c2)OC NPC272194 Gramniphenol F 4-(7,7-dimethylfuro[3,2-g]chromen-2-yl)phenol CHEMBL2333780 71579377 UNPD212906 NPC272194 C19H16O3 292.11 0.2934 3.22 4.258 0 1 42.6 4 4 22 0 InChI=1S/C19H16O3/c1-19(2)8-7-13-9-14-10-16(12-3-5-15(20)6-4-12)21-17(14)11-18(13)22-19/h3-11,20H,1-2H3 GQRJEBZESAXFAK-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2c(c1)cc1c(c2)OC(C=C1)(C)C NPC329938 Granaxylocarpin A [(1R,3R,4R)-6-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-5-oxocyclohexyl] 2-methylbutanoate CHEMBL389681 44421657 NPC329938 C34H44O12 644.28 -0.1725 3.88 1.877 11 1 172.71 21 4 46 2 InChI=1S/C34H44O12/c1-9-17(2)31(40)46-29-26(27(39)18(3)21(32(29,5)6)14-24(37)42-8)30(44-19(4)35)34(41)22-15-25(38)45-28(20-11-13-43-16-20)33(22,7)12-10-23(34)36/h11,13,15-18,21,26,28-30,41H,9-10,12,14H2,1-8H3/t17?,18-,21-,26?,28+,29-,30-,33-,34+/m1/s1 WLGITUVANAQCQM-CZXGELTISA-N CCC(C(=O)O[C@@H]1C(C(=O)[C@@H]([C@H](C1(C)C)CC(=O)OC)C)[C@H]([C@@]1(O)C(=O)CC[C@@]2(C1=CC(=O)O[C@H]2c1cocc1)C)OC(=O)C)C NPC173544 Granaxylocarpin B [(R)-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]-[(4R,5R)-4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] (E)-2-methylbut-2-enoate CHEMBL390119 16216542 UNPD71397 NPC173544 C32H38O10 582.25 1.6716 3.88 2.419 9 1 146.41 17 4 42 0 InChI=1S/C32H38O10/c1-8-17(2)29(37)42-28(20-15-30(4,5)21(13-24(34)39-7)18(3)26(20)36)32(38)22-14-25(35)41-27(19-10-12-40-16-19)31(22,6)11-9-23(32)33/h8,10,12,14-16,18,21,27-28,38H,9,11,13H2,1-7H3/b17-8+/t18-,21-,27+,28-,31-,32+/m1/s1 ZBJPDPDKXYNWFV-PQAYMIJJSA-N C/C=C(/C(=O)O[C@@H]([C@@]1(O)C(=O)CC[C@@]2(C1=CC(=O)O[C@H]2c1cocc1)C)C1=CC(C)(C)[C@@H]([C@H](C1=O)C)CC(=O)OC)\C NPC54647 Grandiflorone 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione CHEMBL3810189 3014646 UNPD165738 NPC54647 C19H22O4 314.15 0.8433 3.11 4.921 4 1 71.44 9 2 23 0 InChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,21H,10-11H2,1-4H3 KUWGTESSHWPSOB-UHFFFAOYSA-N O=C(C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)CCc1ccccc1 NPC217903 Gravacridondiol 2-(1,2-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one CHEMBL562500 5317836 8984 NPC217903 C19H19NO5 341.13 -1.5051 2.89 1.26 4 3 90.23 7 4 25 0 InChI=1S/C19H19NO5/c1-19(24,9-21)15-7-11-14(25-15)8-13(22)16-17(11)20(2)12-6-4-3-5-10(12)18(16)23/h3-6,8,15,21-22,24H,7,9H2,1-2H3 RQAGSTDFTGSIGB-UHFFFAOYSA-N OCC(C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2)(O)C NPC116178 Gravacridondiolmonomethyl Ether 5-hydroxy-2-(2-hydroxy-1-methoxypropan-2-yl)-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one CHEMBL560820 5317837 8985 NPC116178 C20H21NO5 355.14 -1.0966 3 1.779 4 2 79.23 8 4 26 0 InChI=1S/C20H21NO5/c1-20(24,10-25-3)16-8-12-15(26-16)9-14(22)17-18(12)21(2)13-7-5-4-6-11(13)19(17)23/h4-7,9,16,22,24H,8,10H2,1-3H3 YYTVGIBSAJVHGD-UHFFFAOYSA-N COCC(C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2)(O)C NPC293418 Graveolide (3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione CHEMBL1911138 11043090 ZINC000031165899 3972 NPC293418 C15H20O3 248.14 1.039 2.78 1.699 3 0 43.37 2 3 18 0 InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1 DCKYPAZZUYXYTC-SCGWIAOYSA-N C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@@H](C2)C NPC5167 Graveoline 2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4-one CHEMBL1371756 353825 ZINC000000265501 8990 NPC5167 C17H13NO3 279.09 -0.5367 2.89 4.12 2 0 38.77 2 4 21 0 InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 COBBNRKBTCBWQP-UHFFFAOYSA-N Cn1c(cc(=O)c2c1cccc2)c1ccc2c(c1)OCO2 NPC309787 Gravicycle CHEMBL386956 16109871 UNPD16847 NPC309787 C26H36O5 428.26 -5.4393 3.77 7.266 1 4 90.15 4 2 31 1 InChI=1S/C26H36O5/c27-21-14-19-12-10-8-6-4-2-1-3-5-7-9-11-13-23(28)20-16-24(29)26(25(30)17-20)31-22(15-19)18-21/h14-18,23,27-30H,1-13H2/t23-/m1/s1 AWTIXPFZVHCLFG-HSZRJFAPSA-N Oc1cc2CCCCCCCCCCCCC[C@H](c3cc(c(Oc(c1)c2)c(O)c3)O)O NPC209959 Grevillol 3,5-dihydroxy-2-tridecylbenzoic acid CHEMBL520177 14462118 8996 NPC209959 C20H32O4 336.23 -4.2147 3.22 7.047 2 3 77.76 17 1 24 2 InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(20(23)24)14-16(21)15-19(17)22/h14-15,21-22H,2-13H2,1H3,(H,23,24) ZQEUSILVHHMGIF-UHFFFAOYSA-N CCCCCCCCCCCCCc1c(O)cc(cc1C(=O)O)O NPC120102 Griffipavixanthone (8S,8aS,12aR)-1,3,6,7-tetrahydroxy-9,9,11-trimethyl-8-(3,4,6,8-tetrahydroxy-9-oxoxanthen-1-yl)-8,8a,10,12a-tetrahydroindeno[1,2-a]xanthen-13-one CHEMBL3314604 60151566 UNPD126960 9002 NPC120102 C36H28O12 652.16 -2.4969 4.1 2.647 2 8 214.44 12 8 48 1 InChI=1S/C36H28O12/c1-11-4-15-21-26(32(45)33(46)35-27(21)31(44)25-17(40)6-13(38)8-20(25)48-35)22(28(15)36(2,3)10-11)14-9-18(41)29(42)34-23(14)30(43)24-16(39)5-12(37)7-19(24)47-34/h4-9,15,22,28,37-42,45-46H,10H2,1-3H3/t15-,22-,28-/m0/s1 KAPVRSRPLHVWCH-JNFGOLMQSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c2c(c(c1O)O)[C@@H]([C@@H]1[C@H]2C=C(C)CC1(C)C)c1cc(O)c(c2c1c(=O)c1c(o2)cc(cc1O)O)O NPC43787 Grinimibine 3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole CHEMBL1477760 96943 UNPD108499 8455 NPC43787 C18H17NO 263.13 1.1294 3.22 4.416 1 1 25.02 3 4 20 0 InChI=1S/C18H17NO/c1-11-10-14-12-6-4-5-7-15(12)19-16(14)13-8-9-18(2,3)20-17(11)13/h4-10,19H,1-3H3 GAEQWKVGMHUUKO-UHFFFAOYSA-N Cc1cc2c(c3c1OC(C)(C)C=C3)[nH]c1c2cccc1 NPC90984 Grossamide (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide CHEMBL500729 6440658 ZINC000042805482 21530 NPC90984 C36H36N2O8 624.25 -1.5498 4.32 5.3 4 5 153.56 19 5 46 2 InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34+/m1/s1 DROXVBRNXCRUHP-YRKLVFRVSA-N COc1cc(/C=C/C(=NCCc2ccc(cc2)O)O)cc2c1O[C@H]([C@@H]2C(=NCCc1ccc(cc1)O)O)c1ccc(c(c1)OC)O NPC309757 Grossheimin (3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione CHEMBL271958 442256 ZINC000004026870 25628 NPC309757 C15H18O4 262.12 -0.1467 2.67 -0.156 4 1 63.6 2 3 19 0 InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7,9,11-14,17H,1,3-5H2,2H3/t7-,9+,11+,12+,13-,14-/m1/s1 YGMIBVIKXJJQQJ-MSOSQAFRSA-N C[C@@H]1C(=O)C[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@H](CC2=C)O NPC293799 Gs-39783 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine CHEMBL392394 6604928 NPC293799 C15H23N5O2S 337.16 -1.4775 2.23 5.277 4 2 117.22 7 3 23 1 InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19) GSGVDKOCBKBMGG-UHFFFAOYSA-N CSc1nc(NC2CCCC2)c(c(=NC2CCCC2)[nH]1)N(=O)=O NPC114325 Guaiacol 2-methoxyphenol CHEMBL13766 460 UNPD120175 40322 NPC114325 C7H8O2 124.05 -0.5121 2.01 1.389 0 1 29.46 3 1 9 0 InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 LHGVFZTZFXWLCP-UHFFFAOYSA-N COc1ccccc1O NPC323008 Guaianolide (3aS,5R,8S,8aR,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,7,8a,9,9a-hexahydroazuleno[6,5-b]furan-2-one CHEMBL1644098 50941544 NPC323008 C15H20O4 264.14 0.0712 2.67 0.095 4 2 66.76 4 3 19 0 InChI=1S/C15H20O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h4,9,11-12,17-18H,1,5-7H2,2-3H3/t9-,11-,12+,14+,15-/m1/s1 SKXYOUKPVUIPFP-HTZLXXLYSA-N O=C1O[C@@H]2[C@@H](C1=C)C[C@@H]1C(=CC[C@]1(C)O)[C@](C2)(C)O NPC297358 Guaiazulene 1,4-dimethyl-7-propan-2-ylazulene CHEMBL1408759 3515 UNPD76544 36584 NPC297358 C15H18 198.14 1.8569 3.11 7.984 0 0 0 5 2 15 1 InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 FWKQNCXZGNBPFD-UHFFFAOYSA-N CC(c1ccc(c2c(c1)c(C)cc2)C)C NPC118284 Guajaverin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one CHEMBL464507 5481224 ZINC000006569127 27462 NPC118284 C20H18O11 434.08 -4.3814 2.45 -0.111 6 7 186.37 10 4 31 1 InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1 PZZRDJXEMZMZFD-IEGSVRCHSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC20535 Guanidine guanidine CHEMBL821 3520 UNPD127699 NPC20535 CH5N3 59.05 -0.4695 1.24 -0.646 3 3 75.89 2 0 4 0 InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4) ZRALSGWEFCBTJO-UHFFFAOYSA-N NC(=N)N NPC40511 Guanidino Acetate 2-[[amino(azaniumyl)methylidene]amino]acetate CHEMBL281593 4546993;3946848;763 UNPD21080 NPC40511 C3H7N3O2 117.05 -0.9111 1.24 -2.967 5 4 99.2 5 0 8 0 InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) BPMFZUMJYQTVII-UHFFFAOYSA-N NC(=N)NCC(=O)O NPC59314 Guanine 2-amino-3,7-dihydropurin-6-one CHEMBL219568 764 UNPD47403 NPC59314 C5H5N5O 151.05 -1.1064 1.35 -0.498 6 4 97.15 1 2 11 0 InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) UYTPUPDQBNUYGX-UHFFFAOYSA-N N=c1nc(O)c2c([nH]1)[nH]cn2 NPC61198 Guanosine 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one CHEMBL375655 6802 UNPD68611 NPC61198 C10H13N5O5 283.09 -2.2152 1.46 -1.643 10 6 156.21 6 3 20 1 InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 NYHBQMYGNKIUIF-UUOKFMHZSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=N)nc2O NPC214116 Guatterine CHEMBL464733 10358947 UNPD61639 NPC214116 C19H19NO4 325.13 -0.5329 3 2.211 2 1 51.16 4 5 24 0 InChI=1S/C19H19NO4/c1-20-8-7-12-13-14(18-19(17(12)22-2)24-9-23-18)10-5-3-4-6-11(10)16(21)15(13)20/h3-6,15-16,21H,7-9H2,1-2H3/t15-,16-/m0/s1 IMMQQBXZSPYGID-HOTGVXAUSA-N COc1c2OCOc2c2c3c1CCN([C@@H]3[C@H](c1c2cccc1)O)C NPC2634 Guggulsterone (8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione CHEMBL410683 6450278 ZINC000118912814 NPC2634 C21H28O2 312.21 1.2873 3.55 4.086 2 0 34.14 3 4 23 0 InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1 WDXRGPWQVHZTQJ-OSJVMJFVSA-N C/C=C/1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C NPC291449 Guineensine (2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide CHEMBL404184 6442405 ZINC000013838499 9082 NPC291449 C24H33NO3 383.25 0.6319 3.66 7.693 2 1 51.05 15 2 28 2 InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+ FPMPOFBEYSSYDQ-AUVZEZIHSA-N CC(CN=C(/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)O)C NPC60413 Gustastatin [3-methoxy-4-methoxycarbonyl-5-(2-oxoheptyl)phenyl] 2-hydroxy-4-methoxy-6-(2-oxoheptyl)benzoate CHEMBL481267 11757435 UNPD149860 NPC60413 C31H40O9 556.27 -2.6576 3.88 6.284 5 1 125.43 25 2 40 2 InChI=1S/C31H40O9/c1-6-8-10-12-22(32)14-20-16-24(37-3)18-26(34)28(20)31(36)40-25-17-21(15-23(33)13-11-9-7-2)29(30(35)39-5)27(19-25)38-4/h16-19,34H,6-15H2,1-5H3 FHOVJOXBAHBKGJ-UHFFFAOYSA-N CCCCCC(=O)Cc1cc(OC)cc(c1C(=O)Oc1cc(OC)c(c(c1)CC(=O)CCCCC)C(=O)OC)O NPC289358 Guttiferone A CHEMBL452483 NA ZINC000005543718 NPC289358 C38H50O6 602.36 4.7924 4.98 9.66 4 3 111.9 23 3 44 2 InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-40,42H,10,14,18-20,22H2,1-9H3/t28-,36+,37-,38+/m0/s1 QKKRBNPMUBNTPA-GHCWVHGPSA-N CC(=CC[C@]12C[C@H](CC=C(C)C)[C@@]([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)CCC=C(C)C)C NPC297797 Guttiferone E CHEMBL447153 UNPD117914 NPC297797 C37H48O6 588.35 4.6798 4.87 9.181 4 3 111.9 22 3 43 1 InChI=1S/C37H48O6/c1-21(2)11-13-27-20-36(19-26(24(7)8)17-23(5)6)32(41)30(31(40)25-12-14-28(38)29(39)18-25)33(42)37(34(36)43,35(27,9)10)16-15-22(3)4/h11-12,14-15,17-18,26-27,38-39,41H,7,13,16,19-20H2,1-6,8-10H3/t26-,27-,36-,37+/m0/s1 PERYNTNSURMRNO-AAXMREPPSA-N CC(=CC[C@@]12C(=O)C(=C([C@](C1=O)(C[C@@H](C(=C)C)C=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C NPC46242 Guttiferone F CHEMBL454261 NA UNPD93960 NPC46242 C38H50O6 602.36 4.4704 4.98 9.64 4 3 111.9 23 3 44 2 InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-40,42H,7,13,15,18,20-21H2,1-6,8-10H3/t27-,28-,37-,38+/m1/s1 QDKLRKZQSOQWJQ-LPEHXNHASA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@H](C(=C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C NPC473527 Guttiferone H CHEMBL444720 NPC473527 C38H50O6 602.36 4.5037 4.98 10.133 4 3 111.9 19 4 44 1 InChI=1S/C38H50O6/c1-21(2)11-13-26-27-15-14-25(23(5)6)35(7,8)20-37(27)32(42)30(31(41)24-12-16-28(39)29(40)19-24)33(43)38(34(37)44,36(26,9)10)18-17-22(3)4/h11-12,16-17,19,25-27,39-40,42H,5,13-15,18,20H2,1-4,6-10H3 IIOQLCJBRQEPIR-UHFFFAOYSA-N CC(=CCC12C(=O)C(=C(C3(C1=O)CC(C)(C)C(CCC3C(C2(C)C)CC=C(C)C)C(=C)C)O)C(=O)c1ccc(c(c1)O)O)C NPC23667 Guttiferone I CHEMBL445689 UNPD185065 NPC23667 C43H58O6 670.42 6.0246 5.53 11.482 4 3 111.9 27 3 49 2 InChI=1S/C43H58O6/c1-27(2)13-11-15-31(9)16-18-33-26-42(23-20-29(5)6)38(47)36(37(46)32-17-19-34(44)35(45)25-32)39(48)43(40(42)49,24-21-30(7)8)41(33,10)22-12-14-28(3)4/h13-14,16-17,19-21,25,33,44-45,47H,11-12,15,18,22-24,26H2,1-10H3/b31-16+/t33-,41+,42-,43+/m0/s1 XIKKSUTXFFVDEF-VOWDTJCUSA-N CC(=CCC[C@]1(C)[C@@H](C/C=C(/CCC=C(C)C)\C)C[C@@]2(C(=O)[C@@]1(CC=C(C)C)C(=O)C(=C2O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)C NPC42384 Guttiferone K CHEMBL388529 NA UNPD157968 NPC42384 C38H50O6 602.36 4.7924 4.98 9.66 4 3 111.9 23 3 44 2 InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,39-40,42H,10,14,18-20,22H2,1-9H3/t28-,36+,37+,38-/m1/s1 QKKRBNPMUBNTPA-ZZEFGTIFSA-N CC(=CC[C@]12C[C@@H](CC=C(C)C)[C@]([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)CCC=C(C)C)C NPC4668 Guvacine 1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate CHEMBL76768 40468028;3532 ZINC000003872753 NPC4668 C6H9NO2 127.06 -0.6528 1.79 0.041 3 2 49.33 2 1 9 0 InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) QTDZOWFRBNTPQR-UHFFFAOYSA-N OC(=O)C1=CCCNC1 NPC133758 Guvacine Hydrochloride 1,2,3,6-tetrahydropyridine-5-carboxylic acid;hydrochloride CHEMBL1256362 11957555 9091 NPC133758 C6H9NO2.ClH 127.06 -0.6528 1.79 0.041 3 2 49.33 2 1 9 0 InChI=1S/C6H9NO2.ClH/c8-6(9)5-2-1-3-7-4-5;/h2,7H,1,3-4H2,(H,8,9);1H FGNUNVVTHHKDAM-UHFFFAOYSA-N OC(=O)C1=CCCNC1.Cl NPC229976 Gypensapogenin A CHEMBL1951707 57403926 UNPD229051 NPC229976 C30H42O2 434.32 3.149 4.54 6.665 2 0 26.3 7 6 32 1 InChI=1S/C30H42O2/c1-17(2)18-7-8-20(27(18)31)19-13-15-29(5)21(19)9-10-23-26-22(14-16-30(23,29)6)28(3,4)25-12-11-24(26)32-25/h8,19,21,23-25H,7,9-16H2,1-6H3/t19-,21-,23-,24-,25+,29-,30-/m1/s1 PYGRZYXAMLFMOS-IBMFSSKUSA-N CC(=C1CC=C(C1=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CCC2=C1[C@H]1CC[C@H](O1)C2(C)C)C)C NPC190442 Gypensapogenin B CHEMBL1951708 57400364 UNPD226951 NPC190442 C30H42O2 434.32 3.1773 4.54 6.546 2 0 26.3 7 6 32 1 InChI=1S/C30H42O2/c1-17(2)20-15-18(16-24(20)31)19-11-13-29(5)21(19)7-8-23-27-22(12-14-30(23,29)6)28(3,4)26-10-9-25(27)32-26/h16,19,21,23,25-26H,7-15H2,1-6H3/t19-,21-,23-,25-,26+,29-,30-/m1/s1 NNUMQZNZQGQGCN-AGHUFMIKSA-N CC(=C1CC(=CC1=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CCC2=C1[C@H]1CC[C@H](O1)C2(C)C)C)C NPC126993 Gypensapogenin C 2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-propan-2-ylidenecyclopent-2-en-1-one CHEMBL1951709 57395175 UNPD210511 NPC126993 C30H46O2 438.35 3.5015 4.54 8.901 2 1 37.3 9 5 32 1 InChI=1S/C30H46O2/c1-18(2)19-8-9-21(26(19)32)20-12-16-29(6)22(20)10-11-24-28(5)15-14-25(31)27(3,4)23(28)13-17-30(24,29)7/h9,20,22-25,31H,8,10-17H2,1-7H3/t20-,22-,23+,24-,25+,28+,29-,30-/m1/s1 PTTPQVVXFQBCKP-WDKNXSKUSA-N CC(=C1CC=C(C1=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC112009 Gypensapogenin E (2S)-2-(2-hydroxy-2-methylpropyl)-4-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL2313421 71517216 UNPD214747 NPC112009 C30H48O4 472.36 2.3314 4.32 8.751 4 2 66.76 12 5 34 1 InChI=1S/C30H48O4/c1-26(2,33)17-18-16-20(25(32)34-18)19-10-14-29(6)21(19)8-9-23-28(5)13-12-24(31)27(3,4)22(28)11-15-30(23,29)7/h16,18-19,21-24,31,33H,8-15,17H2,1-7H3/t18-,19-,21-,22+,23-,24+,28+,29-,30-/m1/s1 QDAUOBHGLHSXJU-CFJKEVLMSA-N O=C1O[C@H](C=C1[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC(O)(C)C NPC180204 Gypensapogenin G [(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-(2-hydroxy-2-methylpropyl)-5-oxo-2H-furan-4-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate CHEMBL2313423 71517218 UNPD216815 NPC180204 C32H50O5 514.37 2.7105 4.43 9.491 5 1 72.83 14 5 37 1 InChI=1S/C32H50O5/c1-19(33)36-26-13-14-30(6)24(29(26,4)5)12-16-32(8)25(30)10-9-23-21(11-15-31(23,32)7)22-17-20(37-27(22)34)18-28(2,3)35/h17,20-21,23-26,35H,9-16,18H2,1-8H3/t20-,21-,23-,24+,25-,26+,30+,31-,32-/m1/s1 ZLAWDYMKBWCNPW-PDBGKUALSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2C1=C[C@@H](OC1=O)CC(O)(C)C)C)C NPC294112 Gypsogenin 3-O-Beta-D-Glucuronopyranoside (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL2043372 13919535 UNPD132070 NPC294112 C36H54O10 646.37 -0.3493 4.32 7.076 10 5 170.82 16 6 46 1 InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t20-,21+,22+,23-,24-,25-,26+,27-,29+,32-,33-,34+,35+,36-/m0/s1 NUSHOJSYOLRGAX-ALBXZGMBSA-N O=C[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O NPC242840 Gypsogenin 3-O-Beta-D-Glucuronopyranosyl-28-O-Beta-D-Glucopyranoside (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL2043373 70692466 UNPD150731 NPC242840 C42H64O15 808.42 -2.2537 4.43 5.77 15 8 249.97 22 7 57 3 InChI=1S/C42H64O15/c1-37(2)13-15-42(36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-31(50)28(47)29(48)32(56-35)33(51)52/h7,19,21-32,34-35,43,45-50H,8-18H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1 KFNNEUAROQLUQS-ZJDNFKTFSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)C=O)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC290759 Haemanthamine CHEMBL1172810 5281173 UNPD28992 NPC290759 C17H19NO4 301.13 -1.1196 2.78 0.478 3 1 51.16 3 5 22 0 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15+,16-,17+/m1/s1 YGPRSGKVLATIHT-BEMMVCDISA-N CO[C@@H]1C=C[C@]23[C@H](C1)N(C[C@H]2O)Cc1c3cc2OCOc2c1 NPC128828 Halocynthiaxanthin (3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one CHEMBL450953 11966451 UNPD97996 NPC128828 C40H54O4 598.4 7.1056 5.42 8.545 4 2 70.06 21 3 44 1 InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,40+/m1/s1 CNOIXMULOQWVGR-ABUIXNMTSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C NPC75945 Hamamelitannin [(2R,3R,4R)-3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL491592 16211077 9201 NPC75945 C20H20O14 484.09 -4.7093 2.12 -0.954 8 9 243.9 17 3 34 1 InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2/t13-,16-,19?,20-/m1/s1 FEPAFOYQTIEEIS-IZUGRSKYSA-N O=C(c1cc(O)c(c(c1)O)O)OC[C@H]1OC([C@@]([C@@H]1O)(O)COC(=O)c1cc(O)c(c(c1)O)O)O NPC120852 Hanultarin [(2R,3R)-4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL479034 25147697 ZINC000044430865 NPC120852 C30H34O9 538.22 -1.6732 3.77 3.759 3 4 134.91 21 3 39 1 InChI=1S/C30H34O9/c1-36-27-14-19(4-8-24(27)32)7-11-30(35)39-18-23(13-21-6-10-26(34)29(16-21)38-3)22(17-31)12-20-5-9-25(33)28(15-20)37-2/h4-11,14-16,22-23,31-34H,12-13,17-18H2,1-3H3/b11-7+/t22-,23-/m0/s1 YXLRFCDMMBITIW-ZDRWSHPDSA-N OC[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)COC(=O)/C=C/c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O NPC66083 Haplamine 9-methoxy-2,2-dimethyl-6H-pyrano[3,2-c]quinolin-5-one CHEMBL1488010 648601 ZINC000008578613 NPC66083 C15H15NO3 257.11 0.3957 2.67 2.347 1 1 51.58 5 3 19 0 InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) IXRKDGGGFFCRIR-UHFFFAOYSA-N COc1ccc2c(c1)c1OC(C)(C)C=Cc1c(n2)O NPC84478 Harmaline CHEMBL340807 NA UNPD95339 NPC84478 C13H14N2O 214.11 -0.5249 2.56 1.73 2 1 37.38 3 3 16 0 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 RERZNCLIYCABFS-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2CCN=C1C NPC72980 Harmalol CHEMBL129177 NA UNPD194089 NPC72980 C12H12N2O 200.09 -0.9334 2.45 1.211 2 2 48.38 2 3 15 0 InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3 RHVPEFQDYMMNSY-UHFFFAOYSA-N Oc1ccc2c(c1)[nH]c1c2CCN=C1C NPC179787 Harman 1-methyl-9H-pyrido[3,4-b]indole CHEMBL12014 5281404 ZINC000006069162 9233 NPC179787 C12H10N2 182.08 0.0191 2.56 2.968 2 1 28.68 1 3 14 0 InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 PSFDQSOCUJVVGF-UHFFFAOYSA-N Cc1nccc2c1[nH]c1c2cccc1 NPC232727 Harmine 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CHEMBL269538 5280953 UNPD181043 NPC232727 C13H12N2O 212.09 -0.0327 2.56 2.313 2 1 37.91 3 3 16 0 InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 BXNJHAXVSOCGBA-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2ccnc1C NPC291389 Harmol 1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one CHEMBL486817 68094 ZINC000100076738 NPC291389 C12H10N2O 198.08 -0.8687 2.45 2.112 3 2 44.89 1 3 15 0 InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,13-14H,1H3 LBBJNGFCXDOYMQ-UHFFFAOYSA-N O=c1ccc2c(c1)[nH]c1c2cc[nH]c1C NPC276047 Harpagoside [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate CHEMBL516702 5281542 ZINC000008214398 NPC276047 C24H30O11 494.18 -3.1641 2.89 2.643 11 6 175.37 14 4 35 2 InChI=1S/C24H30O11/c1-23(35-16(27)8-7-13-5-3-2-4-6-13)11-15(26)24(31)9-10-32-22(20(23)24)34-21-19(30)18(29)17(28)14(12-25)33-21/h2-10,14-15,17-22,25-26,28-31H,11-12H2,1H3/b8-7+/t14-,15-,17-,18+,19-,20-,21+,22+,23+,24-/m1/s1 KVRQGMOSZKPBNS-FMHLWDFHSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C/c2ccccc2)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC53001 Harunganin CHEMBL495269 UNPD147770 NPC53001 C30H36O4 460.26 4.518 4.32 6.537 2 3 77.76 16 3 34 1 InChI=1S/C30H36O4/c1-17(2)8-9-21-20(7)14-24(31)27-22(21)15-23-28(29(27)34)25(32)16-26(33)30(23,12-10-18(3)4)13-11-19(5)6/h8,10-11,14-16,31,33-34H,9,12-13H2,1-7H3 STXNXYCDWWHABB-UHFFFAOYSA-N CC(=CCc1c(C)cc(c2c1cc1c(c2O)C(=O)C=C(C1(CC=C(C)C)CC=C(C)C)O)O)C NPC191976 Harunganol B 1,6,8-trihydroxy-3-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one CHEMBL126813 44349182 ZINC000013606530 9239 NPC191976 C30H36O4 460.26 5.0857 4.32 6.414 1 3 77.76 16 3 34 1 InChI=1S/C30H36O4/c1-16(2)8-11-20-19(7)21(12-9-17(3)4)29(33)28-23(20)14-24-22(13-10-18(5)6)25(31)15-26(32)27(24)30(28)34/h8-10,15,31-33H,11-14H2,1-7H3 BYQNZJZELQIDNF-UHFFFAOYSA-N CC(=CCc1c(C)c(CC=C(C)C)c(c2c1Cc1c(C2=O)c(O)cc(c1CC=C(C)C)O)O)C NPC473324 Hebeirubescensins G CHEMBL400340 44445764 NPC473324 C20H28O7 380.18 -2.3142 2.89 -0.287 7 5 127.45 7 3 27 0 InChI=1S/C20H28O7/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)15(24)20(26,27-16(18)25)19(10,13(8)22)14(9)23/h9-12,14-16,21,23-26H,1,4-7H2,2-3H3/t9-,10-,11+,12+,14+,15-,16-,18-,19-,20-/m0/s1 BTWFVPFIPDEZTE-NPAPHPRCSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)O[C@@H]([C@@]23[C@H](O)CCC([C@H]2[C@@H]1O)(C)C)O NPC471476 Hebeirubescensins H CHEMBL252114 44445765 NPC471476 C20H28O7 380.18 -2.3142 2.89 -0.287 7 5 127.45 7 3 27 0 InChI=1S/C20H28O7/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)15(24)20(26,27-16(18)25)19(10,13(8)22)14(9)23/h9-12,14-16,21,23-26H,1,4-7H2,2-3H3/t9-,10-,11+,12+,14+,15-,16?,18-,19-,20-/m0/s1 BTWFVPFIPDEZTE-RNXOQALLSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC([C@@]23[C@H](O)CCC([C@H]2[C@@H]1O)(C)C)O NPC139044 Hederacolchiside A (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL479310 11650910 UNPD92148 NPC139044 C47H76O17 912.51 -3.1909 4.76 4.684 17 10 274.75 26 8 64 2 InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1 SOLICHUQXFAOEP-YDIXZRNLSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC257468 Hederacolchiside A1 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL444941 11622076 UNPD5484 NPC257468 C47H76O16 896.51 -2.1002 4.87 5.816 16 9 254.52 25 8 63 3 InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(59-22)63-37-32(51)26(61-39-36(55)34(53)31(50)25(20-48)60-39)21-58-40(37)62-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1 FYSAXYBPXKLMJO-IFECXJOTSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC270768 Hederagenin (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL486400 73299 ZINC000003946009 NPC270768 C30H48O4 472.36 1.0391 4.32 8.349 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 PGOYMURMZNDHNS-MYPRUECHSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C NPC237503 Hederagenin 28-O-Beta-D-Glucopyranosyl Ester [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1910843 21120798 ZINC000084544151 NPC237503 C36H58O9 634.41 -0.8653 4.43 7.043 9 6 156.91 17 6 45 2 InChI=1S/C36H58O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1 WJMMBVSOQPALFO-DLQTVUGOSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H]([C@@]2(C)CO)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC276093 Hederagenin-3-O-Beta-D-Glucopyranosyl-(1->3)-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranoside (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL501682 11506184 ZINC000253632377 12115 NPC276093 C47H76O17 912.51 -3.1909 4.76 4.255 17 10 274.75 26 8 64 2 InChI=1S/C47H76O17/c1-22-30(51)36(63-38-34(55)33(54)32(53)26(19-48)61-38)35(56)39(60-22)64-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1 AMXYFWUYMQOLRN-BHGPNLNISA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC67857 Hederasaponin B [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL506880 21626480 UNPD14043 NPC67857 C59H96O25 1204.62 -5.2515 5.2 3.247 25 14 392.59 36 10 84 3 InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75-52)83-50-43(71)39(67)35(63)25(2)78-50/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1 NVSLBOBPSCMMSO-BVLVEXITSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC87466 Hedychenone (4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one CHEMBL450467 12067184 UNPD13775 9276 NPC87466 C20H26O2 298.19 1.7344 3.44 5.441 1 0 30.21 6 3 22 1 InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1 MXTCKNHXBBXULO-ZJDHVTHPSA-N CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C NPC470097 Hedyotol C (1S,2R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol CHEMBL1761717 21636185 NPC470097 C31H36O11 584.23 -3.2897 3.66 1.283 4 4 145.53 19 5 42 1 InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3/t19-,20-,27+,28-,29+,30+/m0/s1 DVTIDVKFFJRCAB-PEVOTWPUSA-N COc1cc(cc(c1O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)CO)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O NPC275960 Helenalin (3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione CHEMBL338474 23205 ZINC000004098120 NPC275960 C15H18O4 262.12 0.1812 2.67 0.551 4 1 63.6 3 3 19 0 InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1 ZVLOPMNVFLSSAA-XEPQRQSNSA-N C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C NPC74103 Helenalinisobutyrate [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] 2-methylpropanoate CHEMBL364038 9996862 UNPD159530 NPC74103 C19H24O5 332.16 1.2847 3 1.837 5 0 69.67 7 3 24 0 InChI=1S/C19H24O5/c1-9(2)17(21)24-16-15-11(4)18(22)23-13(15)8-10(3)12-6-7-14(20)19(12,16)5/h6-7,9-10,12-13,15-16H,4,8H2,1-3,5H3/t10-,12+,13-,15-,16+,19+/m1/s1 SKAOENNHESXSCC-SVAVSBTGSA-N O=C(C(C)C)O[C@H]1[C@H]2[C@@H](C[C@H]([C@H]3[C@@]1(C)C(=O)C=C3)C)OC(=O)C2=C NPC178676 Helenine (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one CHEMBL136356 72724 ZINC000003881905 NPC178676 C15H20O2 232.15 1.1063 2.89 3.443 2 0 26.3 2 3 17 0 InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1 PXOYOCNNSUAQNS-AGNJHWRGSA-N C[C@H]1CCC[C@]2(C1=C[C@H]1[C@@H](C2)OC(=O)C1=C)C NPC129132 Helichrysetin (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL507998 6253344 ZINC000005998943 9299 NPC129132 C16H14O5 286.08 -1.3354 2.67 2.32 1 3 86.99 8 2 21 0 InChI=1S/C16H14O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-9,17-18,20H,1H3/b7-4+ OWGUBYRKZATRIT-QPJJXVBHSA-N COc1cc(O)cc(c1C(=O)/C=C/c1ccc(cc1)O)O NPC221111 Helioscopinolide A (3R,4aS,10aR,11aR,11bS)-3-hydroxy-4,4,8,11b-tetramethyl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one CHEMBL469645 10245246 ZINC000038420766 9310 NPC221111 C20H28O3 316.2 1.6112 3.33 3.52 3 1 46.53 5 4 23 0 InChI=1S/C20H28O3/c1-11-13-9-12-5-6-16-19(2,3)17(21)7-8-20(16,4)14(12)10-15(13)23-18(11)22/h9,14-17,21H,5-8,10H2,1-4H3/t14-,15-,16-,17-,20+/m1/s1 KZIADLALQLRZIQ-RXFYRGCNSA-N O=C1O[C@H]2C(=C1C)C=C1[C@@H](C2)[C@]2(C)CC[C@H](C([C@H]2CC1)(C)C)O NPC54179 Helioxanthin 10-(1,3-benzodioxol-5-yl)-9H-[2]benzofuro[6,5-g][1,3]benzodioxol-7-one CHEMBL436474 177023 ZINC000006093906 9322 NPC54179 C20H12O6 348.06 -0.6849 3 2.907 2 0 63.22 1 6 26 0 InChI=1S/C20H12O6/c21-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-22-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2 JUBRYHUFFFYTGR-UHFFFAOYSA-N O=C1OCc2c1cc1ccc3c(c1c2c1ccc2c(c1)OCO2)OCO3 NPC160100 Heliparvifoline CHEMBL455007 NA ZINC000005998737 NPC160100 C13H11NO4 245.07 -0.718 2.34 1.105 1 1 64.72 5 3 18 0 InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3 LJKPBWHZRNQEMO-UHFFFAOYSA-N COc1c(O)ccc2c1nc1occc1c2OC NPC44530 Hematoxylin (6aS,11bR)-7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol CHEMBL477197 442514 ZINC000000155806 NPC44530 C16H14O6 302.08 -2.4092 2.56 0.503 1 5 110.38 5 4 22 0 InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1 WZUVPPKBWHMQCE-XJKSGUPXSA-N Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O NPC141368 Hemigossypol 2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde CHEMBL2271696 115300 ZINC000000898819 9343 NPC141368 C15H16O4 260.1 -0.3584 2.67 3.171 1 3 77.76 8 2 19 0 InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3 WWHRTLINNBKCGL-UHFFFAOYSA-N O=Cc1c(O)c(O)c(c2c1c(O)cc(c2)C)C(C)C NPC233886 Hemsleyanol D CHEMBL1939277 21606288 UNPD13037 NPC233886 C56H42O12 906.27 -5.5386 6.3 8.118 0 10 220.76 16 12 68 2 InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-45(26-3-11-31(58)12-4-26)49(53(44)54(51)52)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H/t44-,45-,46+,49-,50-,53+,55-,56+/m0/s1 PXUKGIXMZKRNMI-VCEXAHOOSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc3c4c2[C@@H]([C@H]1c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O)[C@@H](c1ccc(cc1)O)c1c([C@@H]4[C@H](O3)c2ccc(cc2)O)cc(cc1O)O NPC52899 Henryin CHEMBL470764 11741244 ZINC000005664335 9361 NPC52899 C22H32O6 392.22 -1.2057 3.22 1.36 6 3 104.06 9 4 28 0 InChI=1S/C22H32O6/c1-11-13-5-6-14-21(10-28-12(2)23)15(20(3,4)8-7-16(21)24)9-17(25)22(14,18(11)26)19(13)27/h13-17,19,24-25,27H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17+,19+,21-,22-/m0/s1 FWBSIMCZPHJUNZ-PUFYUQCQSA-N CC(=O)OC[C@]12[C@@H](O)CCC([C@H]2C[C@H]([C@]23[C@H]1CC[C@H]([C@H]2O)C(=C)C3=O)O)(C)C NPC64006 Henryine A CHEMBL563345 16046182 ZINC000034892342 35509 NPC64006 C20H28O5 348.19 -1.7657 3.11 -0.004 5 3 94.83 6 4 25 0 InChI=1S/C20H28O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h11,13-15,17,21,23,25H,1,4-9H2,2-3H3/t11-,13+,14+,15-,17+,18+,19+,20+/m0/s1 KVVMQRLBODZZRT-AZLPZDFOSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2C(=O)C[C@H]([C@H]3O)C(=C)C1=O)C NPC256209 Heptadec-8-Ene-4,6-Diyne-1,10-Diol (E,10S)-heptadec-8-en-4,6-diyne-1,10-diol CHEMBL138587 11108150 UNPD20694 NPC256209 C17H26O2 262.19 -1.2131 3.11 4.627 2 2 40.46 12 0 19 0 InChI=1S/C17H26O2/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18/h12,15,17-19H,2-4,8,10-11,13-14,16H2,1H3/b15-12+/t17-/m0/s1 XOENZUAFVYYLIG-VMEIHUARSA-N CCCCCCC[C@@H](/C=C/C#CC#CCCCO)O NPC151782 Heptadec-9-Ene-4,6-Diyne-1,8-Diol (Z,8S)-heptadec-9-en-4,6-diyne-1,8-diol CHEMBL435827 10753985 UNPD148501 NPC151782 C17H26O2 262.19 -0.6695 3.11 4.609 2 2 40.46 12 0 19 0 InChI=1S/C17H26O2/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18/h11,14,17-19H,2-6,8,10,13,16H2,1H3/b14-11-/t17-/m0/s1 OZXJUTMPBYVTKB-IFCKCIONSA-N CCCCCCC/C=C\[C@@H](C#CC#CCCCO)O NPC110732 Heptadeca-8,10-Diene-4,6-Diyne-1,12-Diol (8E,10E,12S)-heptadeca-8,10-dien-4,6-diyne-1,12-diol CHEMBL423178 11108083 UNPD53110 NPC110732 C17H24O2 260.18 -0.1693 3.11 4.183 2 2 40.46 11 0 19 0 InChI=1S/C17H24O2/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18/h7,9,12,15,17-19H,2-3,10-11,13-14,16H2,1H3/b9-7+,15-12+/t17-/m0/s1 UYZBGAFJAALREV-WHLLTAFYSA-N CCCCC[C@@H](/C=C/C=C/C#CC#CCCCO)O NPC193872 Heptaminol 6-amino-2-methylheptan-2-ol CHEMBL2111076 3590 NPC193872 C8H19NO 145.15 -0.9356 2.12 1.136 2 2 46.25 9 0 10 0 InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3 LREQLEBVOXIEOM-UHFFFAOYSA-N CC(CCCC(O)(C)C)N NPC32279 Heptanal heptanal CHEMBL18104 8130 UNPD115595 33651 NPC32279 C7H14O 114.1 -1.2583 2.12 2.863 1 0 17.07 6 0 8 0 InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3 FXHGMKSSBGDXIY-UHFFFAOYSA-N CCCCCCC=O NPC155263 Heptanoate heptanoic acid CHEMBL320358 8094 UNPD190009 NPC155263 C7H14O2 130.1 -1.3057 2.01 2.449 2 1 37.3 7 0 9 0 InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) MNWFXJYAOYHMED-UHFFFAOYSA-N CCCCCCC(=O)O NPC303951 Heptaphylline 2-hydroxy-1-(3-methylbut-2-enyl)-9H-carbazole-3-carbaldehyde CHEMBL1689799 5318015 UNPD100239 9409 NPC303951 C18H17NO2 279.13 0.8043 3.11 4.454 2 2 53.09 6 3 21 0 InChI=1S/C18H17NO2/c1-11(2)7-8-14-17-15(9-12(10-20)18(14)21)13-5-3-4-6-16(13)19-17/h3-7,9-10,19,21H,8H2,1-2H3 ICYHRFZZQCYWNF-UHFFFAOYSA-N O=Cc1cc2c(c(c1O)CC=C(C)C)[nH]c1c2cccc1 NPC173149 Heracleninprangenin 9-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one CHEMBL346814 182251 NPC173149 C16H14O5 286.08 0.363 2.67 2.204 2 0 61.2 5 4 21 0 InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3 CTJZWFCPUDPLME-UHFFFAOYSA-N O=c1ccc2c(o1)c(OCC1OC1(C)C)c1c(c2)cco1 NPC51404 Heraclenol 9-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one CHEMBL1173444 73253 UNPD21720 NPC51404 C16H16O6 304.09 -0.4035 2.56 1.186 3 2 89.13 8 3 22 0 InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3/t11-/m1/s1 FOINLJRVEBYARJ-LLVKDONJSA-N O=c1ccc2c(o1)c(OC[C@H](C(O)(C)C)O)c1c(c2)cco1 NPC225731 Herbacetin 3,5,7,8-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL611029 5280544 ZINC000006536276 9420 NPC225731 C15H10O7 302.04 -2.8012 2.34 1.381 2 5 127.45 6 3 22 0 InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H ZDOTZEDNGNPOEW-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2c(O)c(O)cc(c2c(=O)c1O)O NPC265547 Herniarin 7-methoxychromen-2-one CHEMBL49732 10748 UNPD41980 35986 NPC265547 C10H8O3 176.05 0.2182 2.23 2.051 1 0 35.53 2 2 13 0 InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3 LIIALPBMIOVAHH-UHFFFAOYSA-N COc1ccc2c(c1)oc(=O)cc2 NPC302950 Hesperetin (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL399121 72281 UNPD21499 NPC302950 C16H14O6 302.08 -1.8662 2.56 0.453 1 3 96.22 6 3 22 0 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 AIONOLUJZLIMTK-AWEZNQCLSA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC79056 Hesperidin (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL449317 10621 ZINC000008143568 NPC79056 C28H34O15 610.19 -4.86 2.89 -1.489 10 8 234.29 17 5 43 1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 QUQPHWDTPGMPEX-QJBIFVCTSA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC218871 Heterophyllin 5-hydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-enyl)-8-(2,4,5-trihydroxyphenyl)pyrano[3,2-g]chromen-6-one CHEMBL461821 14557105 UNPD149924 NPC218871 C30H32O7 504.21 2.2289 3.99 4.563 1 4 116.45 15 4 37 0 InChI=1S/C30H32O7/c1-15(2)7-9-17-25(34)24-26(35)18-11-12-30(5,6)37-28(18)19(10-8-16(3)4)29(24)36-27(17)20-13-22(32)23(33)14-21(20)31/h7-8,11-14,31-33,35H,9-10H2,1-6H3 CBYLXVCMCVXUQQ-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)c1cc(O)c(cc1O)O)C NPC241279 Hexadecanoic Acid Propylamide N-propylhexadecanamide CHEMBL35286 10379895 UNPD104365 NPC241279 C19H39NO 297.3 -4.1888 3.33 8.559 2 1 32.59 19 0 21 2 InChI=1S/C19H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21)20-18-4-2/h3-18H2,1-2H3,(H,20,21) HBMSIPLIFIVUKZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=NCCC)O NPC137427 Hexahydrocurcumin 5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one CHEMBL479650 5318039 9497 NPC137427 C21H26O6 374.17 -1.8923 3.11 1.983 2 3 96.22 15 2 27 0 InChI=1S/C21H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16,22,24-25H,3-4,7-8,13H2,1-2H3 RSAHICAPUYTWHW-UHFFFAOYSA-N COc1cc(CCC(CC(=O)CCc2ccc(c(c2)OC)O)O)ccc1O NPC259058 Hexamethoxyflavone 2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxychromen-4-one CHEMBL225698 386331 UNPD112590 9506 NPC259058 C21H22O8 402.13 -1.1545 2.89 2.476 2 0 81.68 13 3 29 0 InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H,1-6H3 CHXSDKWBSFDZEU-UHFFFAOYSA-N COc1ccc(cc1OC)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)OC NPC175342 Hexanoate hexanoic acid CHEMBL14184 8892 UNPD193206 NPC175342 C6H12O2 116.08 -1.0177 1.9 1.88 2 1 37.3 6 0 8 0 InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8) FUZZWVXGSFPDMH-UHFFFAOYSA-N CCCCCC(=O)O NPC470945 Heyneanone A (2Z,4S,7S,8R)-4,7,8-trihydroxy-3,7-dimethyl-10-propan-2-ylidenecyclodec-2-en-1-one CHEMBL2332437 71578079 NPC470945 C15H24O4 268.17 0.6072 2.67 0.561 4 3 77.76 7 1 19 0 InChI=1S/C15H24O4/c1-9(2)11-8-14(18)15(4,19)6-5-12(16)10(3)7-13(11)17/h7,12,14,16,18-19H,5-6,8H2,1-4H3/b10-7-/t12-,14+,15-/m0/s1 AGMVUQMPIYDZOG-LSLMRWIDSA-N O[C@H]1CC[C@](C)(O)[C@H](O)CC(=C(C)C)C(=O)/C=C\1/C NPC470947 Heyneanones C (2Z,4R,7S,8R)-4,7,8-trihydroxy-3,7-dimethyl-10-propan-2-ylidenecyclodec-2-en-1-one CHEMBL2332439 71578080 NPC470947 C15H24O4 268.17 0.6072 2.67 0.561 4 3 77.76 7 1 19 0 InChI=1S/C15H24O4/c1-9(2)11-8-14(18)15(4,19)6-5-12(16)10(3)7-13(11)17/h7,12,14,16,18-19H,5-6,8H2,1-4H3/b10-7-/t12-,14-,15+/m1/s1 AGMVUQMPIYDZOG-HOHRPOLTSA-N O[C@@H]1CC[C@](C)(O)[C@H](O)CC(=C(C)C)C(=O)/C=C\1/C NPC209985 Hierochin A (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(E)-3-methoxyprop-1-enyl]-2,3-dihydro-1-benzofuran-7-ol CHEMBL591727 10089764 UNPD112564 NPC209985 C20H22O6 358.14 -1.5041 3 1.561 2 3 88.38 11 3 26 0 InChI=1S/C20H22O6/c1-24-7-3-4-12-8-14-15(11-21)19(26-20(14)17(23)9-12)13-5-6-16(22)18(10-13)25-2/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 VHVQTNBRDOVOOA-GWKPYITFSA-N COC/C=C/c1cc(O)c2c(c1)[C@@H](CO)[C@@H](O2)c1ccc(c(c1)OC)O NPC26394 Hierochin B (E)-3-[(2S,3R)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol CHEMBL2368657 10339234 UNPD12178 NPC26394 C21H24O6 372.16 -1.0956 3.11 2.08 2 2 77.38 12 3 27 0 InChI=1S/C21H24O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h4-7,9-11,16,20,22-23H,8,12H2,1-3H3/b5-4+/t16-,20+/m0/s1 IATWXYMZKVGQLC-WXVIEYATSA-N OC/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)OC NPC265662 Himeic Acid A (E)-11-[5-[[(3S)-3-carboxybutanoyl]carbamoyl]-4-oxopyran-2-yl]undec-10-enoic acid CHEMBL2046773 11774903 UNPD78885 NPC265662 C22H29NO8 435.19 -2.7235 2.89 3.459 9 3 150.56 19 1 31 1 InChI=1S/C22H29NO8/c1-15(22(29)30)12-19(25)23-21(28)17-14-31-16(13-18(17)24)10-8-6-4-2-3-5-7-9-11-20(26)27/h8,10,13-15H,2-7,9,11-12H2,1H3,(H,26,27)(H,29,30)(H,23,25,28)/b10-8+/t15-/m0/s1 OKGLROPOZIVCCZ-HQPKTYMTSA-N OC(=NC(=O)c1coc(cc1=O)/C=C/CCCCCCCCC(=O)O)C[C@@H](C(=O)O)C NPC196179 Hinokiflavone 6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL291426 5281627 ZINC000004098521 NPC196179 C30H18O10 538.09 -3.4628 3.66 3.189 2 5 162.98 9 6 40 0 InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-26(40-24)13-22(36)30(29(28)37)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H WTDHMFBJQJSTMH-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O)O NPC19890 Hinokinin (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-one CHEMBL242011 442879 ZINC000001872258 26909 NPC19890 C20H18O6 354.11 -0.4933 3 3.307 2 0 63.22 4 5 26 0 InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1 DDWGQGZPYDSYEL-LSDHHAIUSA-N O=C1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC46565 Hinokitiol hydron;7-oxo-5-propan-2-ylcyclohepta-1,3,5-trien-1-olate CHEMBL48310 71773484;3611 ZINC000095911093 NPC46565 C10H12O2 164.08 0.8471 2.34 2.349 2 1 37.3 4 1 12 0 InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12) FUWUEFKEXZQKKA-UHFFFAOYSA-N CC(c1cccc(c(=O)c1)O)C NPC161928 Hippuristanol CHEMBL1098427 9981822 UNPD18156 NPC161928 C28H46O5 462.33 0.0059 3.99 4.83 5 3 79.15 9 6 33 0 InChI=1S/C28H46O5/c1-15-13-28(33-24(15,2)3)27(6,31)23-21(32-28)12-19-18-8-7-16-11-17(29)9-10-25(16,4)22(18)20(30)14-26(19,23)5/h15-23,29-31H,7-14H2,1-6H3/t15-,16-,17+,18-,19-,20-,21-,22+,23-,25-,26-,27+,28+/m0/s1 HPHXKNOXVBFETI-SHCCRYCOSA-N O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1C[C@H]1[C@@H]2[C@@](C)(O)[C@@]2(O1)C[C@@H](C(O2)(C)C)C)C)C NPC105718 Hircinol 4-methoxy-9,10-dihydrophenanthrene-2,5-diol CHEMBL475652 442705 ZINC000000899137 9548 NPC105718 C15H14O3 242.09 -0.8476 2.78 2.907 0 2 49.69 4 3 18 0 InChI=1S/C15H14O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-4,7-8,16-17H,5-6H2,1H3 UZIPEBBTICXJHN-UHFFFAOYSA-N COc1cc(O)cc2c1c1c(O)cccc1CC2 NPC111602 Hirsutine methyl (E)-2-[(2S,3R,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate CHEMBL327134 3037884 UNPD136115 9552 NPC111602 C22H28N2O3 368.21 -0.7897 3.33 3.811 5 1 54.56 8 4 27 0 InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17-,20+/m0/s1 NMLUOJBSAYAYEM-AZQGJTAVSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@@H]1CC)CCc1c2[nH]c2c1cccc2)/C(=O)OC NPC97523 Hirtellanine A CHEMBL561435 44511307 UNPD82549 NPC97523 C21H16O7 380.09 -0.6366 3 2.138 1 2 98.36 6 5 28 0 InChI=1S/C21H16O7/c1-21(2)5-4-9-14(28-21)8-15-17(19(9)25-3)18(24)16-10-6-11(22)12(23)7-13(10)26-20(16)27-15/h4-8,22-23H,1-3H3 IIPPFLXNSSHPQF-UHFFFAOYSA-N COc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)oc2c1cc(O)c(c2)O)(C)C NPC164384 Hirtellanine B CHEMBL564727 45270450 UNPD85822 NPC164384 C21H16O7 380.09 -0.3098 3 2.374 1 2 98.36 6 5 28 0 InChI=1S/C21H16O7/c1-21(2)5-4-9-14(28-21)8-15-17(18(9)25-3)19-16(20(24)27-15)10-6-11(22)12(23)7-13(10)26-19/h4-8,22-23H,1-3H3 HNORCYMXOCSMNP-UHFFFAOYSA-N COc1c2C=CC(Oc2cc2c1c1oc3c(c1c(=O)o2)cc(c(c3)O)O)(C)C NPC469651 Hirtellin A CHEMBL1096302 46886885 NPC469651 C82H58O52 1874.19 -7.3234 4.76 10.276 52 30 888.36 49 14 134 4 InChI=1S/C82H58O52/c83-27-1-17(2-28(84)49(27)97)71(113)129-67-65-42(16-124-76(118)22-10-36(92)54(102)60(108)44(22)45-23(77(119)127-65)11-37(93)55(103)61(45)109)126-82(69(67)131-73(115)19-5-31(87)51(99)32(88)6-19)134-80(122)26-14-40(96)58(106)64(112)48(26)47-25(13-39(95)57(105)63(47)111)79(121)132-70-68(130-72(114)18-3-29(85)50(98)30(86)4-18)66-41(125-81(70)133-74(116)20-7-33(89)52(100)34(90)8-20)15-123-75(117)21-9-35(91)53(101)59(107)43(21)46-24(78(120)128-66)12-38(94)56(104)62(46)110/h1-14,41-42,65-70,81-112H,15-16H2/t41-,42-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 CQYQBRHCEZGSHD-QHNYOMBNSA-N Oc1cc(C(=O)O[C@H]2[C@@H](O[C@H]3[C@H]([C@@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC3)cc(c(c2O)O)O)O)O)OC(=O)c2cc(O)c(c(c2)O)O)c(c(c1O)O)c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O NPC240200 Hirtellin B CHEMBL1077254 16133926 UNPD109570 NPC240200 C82H56O52 1872.17 -14.5314 4.76 -0.464 22 28 866.36 42 15 134 3 InChI=1S/C82H56O52/c83-27-1-17(2-28(84)47(27)95)71(111)129-67-65-41(15-121-75(115)21-9-34(90)51(99)57(105)43(21)45-23(77(117)127-65)11-36(92)53(101)59(45)107)125-81(133-73(113)19-5-31(87)49(97)32(88)6-19)69(67)131-79(119)25-13-38(94)55(103)61(109)63(25)124-40-14-26-64(62(110)56(40)104)123-39-8-20(7-33(89)50(39)98)74(114)134-82-70(132-80(26)120)68(130-72(112)18-3-29(85)48(96)30(86)4-18)66-42(126-82)16-122-76(116)22-10-35(91)52(100)58(106)44(22)46-24(78(118)128-66)12-37(93)54(102)60(46)108/h1-14,41-42,65-70,81-110H,15-16H2/t41-,42-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 UOUAIWRZGXIRCC-QHNYOMBNSA-N O=C1O[C@H]2[C@@H](O[C@H]3[C@H]([C@@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC3)cc(c(c2O)O)O)O)O)OC(=O)c2cc(Oc3c1cc(Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H](O[C@H]4[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC4)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c(c3O)O)c(O)c(c2)O NPC77196 Hispaglabridin B 6-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol CHEMBL464582 15228661 ZINC000014439706 9557 NPC77196 C25H26O4 390.18 1.2279 3.77 4.607 0 1 47.92 6 5 29 0 InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1 CJUFYKORDZSOLF-INIZCTEOSA-N Oc1c(ccc2c1C=CC(O2)(C)C)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C NPC131530 Hispidin 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one CHEMBL1224512 54685921 ZINC000100031035 NPC131530 C13H10O5 246.05 -0.7249 2.34 1.794 3 3 86.99 5 2 18 0 InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+ SGJNQVTUYXCBKH-HNQUOIGGSA-N Oc1cc(/C=C/c2ccc(c(c2)O)O)oc(=O)c1 NPC241498 Hispidulin 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one CHEMBL293776 5281628 ZINC000005732241 40932 NPC241498 C16H12O6 300.06 -1.9363 2.56 1.123 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 IHFBPDAQLQOCBX-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O NPC111132 Histamine 2-(1H-imidazol-5-yl)ethanamine CHEMBL90 774 UNPD123961 NPC111132 C5H9N3 111.08 -1.4467 1.68 -0.453 3 2 54.7 3 1 8 0 InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) NTYJJOPFIAHURM-UHFFFAOYSA-N NCCc1cnc[nH]1 NPC237812 Histidine (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid CHEMBL17962 6274;6971009 UNPD182729 NPC237812 C6H9N3O2 155.07 -1.3116 1.57 -3.134 5 3 92 5 1 11 0 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 HNDVDQJCIGZPNO-YFKPBYRVSA-N N[C@H](C(=O)O)Cc1cnc[nH]1 NPC271013 Homoaromoline CHEMBL509855 99620 ZINC000042851784 NPC271013 C37H40N2O6 608.29 -0.1345 4.65 5.579 2 1 72.86 9 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 YJRWQNIRFXVBRB-WDYNHAJCSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC)C NPC254659 Homobutein (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one CHEMBL144686 6438092 ZINC000004252597 9597 NPC254659 C16H14O5 286.08 -1.3354 2.67 2.109 1 3 86.99 8 2 21 0 InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+ BWFSBUVPIAIXKJ-QHHAFSJGSA-N COc1cc(/C=C/C(=O)c2ccc(cc2O)O)ccc1O NPC236637 Homoeriodictyol (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL490170 73635 ZINC000004098322 NPC236637 C16H14O6 302.08 -1.8662 2.56 0.453 1 3 96.22 6 3 22 0 InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 FTODBIPDTXRIGS-ZDUSSCGKSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC236934 Homoeriodictyol 7-O-Beta-D-Glucopyranoside (2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL1086150 21629877 UNPD36596 NPC236934 C22H24O11 464.13 -3.6131 2.67 -0.655 6 6 175.37 12 4 33 1 InChI=1S/C22H24O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 KZQCCKUDYVSOLC-YMTXFHFDSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC35680 Homolycorine (5aR,11bS,11cS)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one CHEMBL1221973 160473 ZINC000005966336 NPC35680 C18H21NO4 315.15 0.3089 2.89 1.189 3 0 48 5 4 23 0 InChI=1S/C18H21NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-17H,5-7H2,1-3H3/t13-,16-,17-/m1/s1 WXZAKVLYZHWSNF-KBRIMQKVSA-N COc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)OC(=O)c2cc1OC NPC281020 Homovanillic Acid 2-(4-hydroxy-3-methoxyphenyl)acetic acid CHEMBL1562 1738 UNPD133661 37416 NPC281020 C9H10O4 182.06 -0.7171 2.01 0.618 2 2 66.76 6 1 13 0 InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) QRMZSPFSDQBLIX-UHFFFAOYSA-N COc1cc(ccc1O)CC(=O)O NPC168829 Honokiol 2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol CHEMBL16901 72303 ZINC000000001536 9630 NPC168829 C18H18O2 266.13 1.1368 3.22 5.024 0 2 40.46 7 2 20 1 InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 FVYXIJYOAGAUQK-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)O)O NPC184033 Hookerianamide H N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]formamide CHEMBL496489 44587217 UNPD95630 NPC184033 C24H38N2O2 386.29 1.2059 3.66 5.664 4 1 52.9 9 4 28 1 InChI=1S/C24H38N2O2/c1-15(26(4)5)17-8-9-18-16-6-7-20-22(28)21(25-14-27)11-13-24(20,3)19(16)10-12-23(17,18)2/h11,14-20H,6-10,12-13H2,1-5H3,(H,25,27)/t15-,16-,17+,18-,19-,20-,23+,24+/m0/s1 BRKREXSOPCTPTI-BLXLMBLLSA-N OC=NC1=CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C NPC126458 Hookerianamide I N-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylbenzamide CHEMBL503323 44587245 UNPD8708 NPC126458 C30H46N2O 450.36 0.0278 4.43 9.826 3 1 32.34 10 5 33 1 InChI=1S/C30H46N2O/c1-20(31-4)25-13-14-26-24-12-11-22-19-23(32(5)28(33)21-9-7-6-8-10-21)15-17-29(22,2)27(24)16-18-30(25,26)3/h6-10,20,22-27,31H,11-19H2,1-5H3/t20-,22-,23-,24-,25+,26-,27-,29-,30+/m0/s1 NISGMKNSSUMSSN-IBWRYCSWSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C(=O)c1ccccc1)C)C NPC55462 Hookerianamide J N-[(3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide CHEMBL496487 25016666 UNPD10793 NPC55462 C28H46N2O2 442.36 1.7152 4.1 6.088 4 2 56.06 13 4 32 1 InChI=1S/C28H46N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h10,16,18-19,21-24,26,32H,8-9,11-15H2,1-7H3,(H,29,31)/t18-,19-,21-,22-,23-,24-,26+,27+,28+/m0/s1 UBWMSSICUOCSHT-BJHCZKLTSA-N CC(=CC(=N[C@H]1CC[C@]2([C@H]([C@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C)C)O)C NPC265789 Hookerianamide K (3S,8R,9S,10R,13R,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,6,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine CHEMBL496488 25016412 UNPD82867 NPC265789 C25H42N2 370.33 1.573 3.99 5.262 2 0 6.48 10 4 27 1 InChI=1S/C25H42N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h11,16-17,19-21,23H,8-10,12-15H2,1-7H3/t17-,19-,20-,21+,23-,24-,25+/m0/s1 JLDLXPZTQHZTBT-JYNQZMPESA-N CN([C@H]1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C1=CC[C@@H]2[C@@H](N(C)C)C)C)C)C NPC220930 Horminone CHEMBL517846 NA ZINC000033368635 NPC220930 C20H28O4 332.2 0.4682 3.22 4.369 4 2 74.6 8 3 24 0 InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21,23H,6-9H2,1-5H3/t11-,12+,20+/m1/s1 YVSUCPNWDPTGKM-JGRMJRGVSA-N O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C NPC242000 Huajiaosimuline 2,6-dimethyl-2-(4-methyl-3-oxopentyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one CHEMBL513567 44559731 9655 NPC242000 C20H25NO3 327.18 0.3723 3.22 3.546 4 0 46.61 8 3 24 0 InChI=1S/C20H25NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-8,13H,9-12H2,1-4H3 JEYMMXXYHADRSB-UHFFFAOYSA-N O=C(C(C)C)CCC1(C)CCc2c(O1)c1ccccc1n(c2=O)C NPC83351 Hugorosenol (2R,3S,4bR,7R,8aR,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,3-diol CHEMBL3234208 24776072 UNPD126187 NPC83351 C20H32O2 304.24 1.9371 3.44 5.559 2 2 40.46 7 3 22 1 InChI=1S/C20H32O2/c1-6-19(4)9-10-20(5)13(12-19)7-8-14-15(20)11-16(21)17(22)18(14,2)3/h6,11,13-14,16-17,21-22H,1,7-10,12H2,2-5H3/t13-,14-,16+,17+,19-,20-/m1/s1 FPJMLNAVZWUNGU-VMCOHINHSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1C2=C[C@H](O)[C@@H](C1(C)C)O)C NPC275766 Humulone (6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one CHEMBL3814665 442911 UNPD138152 NPC275766 C21H30O5 362.21 2.2491 3.22 4.55 5 3 94.83 16 1 26 0 InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1 VMSLCPKYRPDHLN-OAQYLSRUSA-N CC(=CCC1=C(O)[C@](C(=O)C(=C1O)C(=O)CC(C)C)(O)CC=C(C)C)C NPC474508 Huratoxin CHEMBL470375 44559594 NPC474508 C34H48O8 584.33 -1.6009 4.32 5.288 8 3 117.98 19 6 42 2 InChI=1S/C34H48O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-32-40-27-25-28-31(20-35,39-28)29(37)33(38)24(18-22(4)26(33)36)34(25,42-32)23(5)19-30(27,41-32)21(2)3/h14-18,23-25,27-29,35,37-38H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16+/t23-,24+,25+,27+,28-,29+,30+,31-,32+,33+,34+/m0/s1 VWGORPXMXKBHER-WIECMINZSA-N CCCCCCCCC/C=C/C=C/[C@@]12O[C@H]3[C@@](O1)(C[C@@H]([C@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C NPC184150 Hyacinthacine C2 (1S,2R,3R,5S,7S,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol CHEMBL226576 16737240 UNPD65150 NPC184150 C9H17NO5 219.11 -2.8555 1.79 -2.464 6 5 104.39 7 2 15 0 InChI=1S/C9H17NO5/c11-2-4-1-6(13)7-9(15)8(14)5(3-12)10(4)7/h4-9,11-15H,1-3H2/t4-,5+,6-,7+,8+,9-/m0/s1 FKQQQROPNALGDM-ARADLNFTSA-N OC[C@@H]1C[C@@H]([C@H]2N1[C@H](CO)[C@H]([C@H]2O)O)O NPC141156 Hyacinthacine C3 (1S,2R,3R,5S,7R,8R)-3,5-bis(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol CHEMBL226683 16737238 UNPD143607 NPC141156 C9H17NO5 219.11 -2.8555 1.79 -2.464 6 5 104.39 7 2 15 0 InChI=1S/C9H17NO5/c11-2-4-1-6(13)7-9(15)8(14)5(3-12)10(4)7/h4-9,11-15H,1-3H2/t4-,5+,6+,7+,8+,9-/m0/s1 FKQQQROPNALGDM-ZLFMKPOPSA-N OC[C@@H]1C[C@H]([C@H]2N1[C@H](CO)[C@H]([C@H]2O)O)O NPC163538 Hyacinthacine C5 (1R,2R,3R,5S,6S,7S,8R)-3-(hydroxymethyl)-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,6,7-tetrol CHEMBL227057 16737239 UNPD82257 NPC163538 C9H17NO5 219.11 -2.5782 1.79 -1.933 6 5 104.39 7 2 15 0 InChI=1S/C9H17NO5/c1-3-6(12)8(14)5-9(15)7(13)4(2-11)10(3)5/h3-9,11-15H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9+/m0/s1 TXKSAMJHOAHOGY-FDQLZJOISA-N OC[C@@H]1[C@@H](O)[C@@H]([C@@H]2N1[C@@H](C)[C@@H]([C@H]2O)O)O NPC73020 Hydrastine (3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one CHEMBL1256919 197835 ZINC000019972672 NPC73020 C21H21NO6 383.14 -0.2155 3 2.577 3 0 66.46 6 5 28 0 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 JZUTXVTYJDCMDU-MOPGFXCFSA-N COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2 NPC115906 Hydrocodone (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one CHEMBL1457 5284569 NPC115906 C18H21NO3 299.15 -0.6176 3 1.426 2 0 38.77 3 5 22 0 InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 LLPOLZWFYMWNKH-CMKMFDCUSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C NPC18509 Hydrocortisone (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CHEMBL389621 5754 ZINC000013540519 NPC18509 C21H30O5 362.21 -1.1216 3.22 0.553 5 3 94.83 7 4 26 0 InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 JYGXADMDTFJGBT-VWUMJDOOSA-N OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C NPC59907 Hydrocotarnine 4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline CHEMBL1606295 3646 ZINC000000402960 NPC59907 C12H15NO3 221.11 0.0398 2.34 0.77 1 0 30.93 3 3 16 0 InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3 XXANNZJIZQTCBP-UHFFFAOYSA-N COc1c2CN(C)CCc2cc2c1OCO2 NPC51957 Hydron;2,3,9,10-Tetramethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinoline;Chloride hydron;2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;chloride CHEMBL1412574 645223;17265;6602555 NPC51957 C21H25NO4.ClH 355.18 0.0968 3.22 2.548 1 0 40.16 8 4 26 0 InChI=1S/C21H25NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,10-11,17H,7-9,12H2,1-4H3;1H MGSZZQQRTPWMEI-UHFFFAOYSA-N COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC.Cl NPC65517 Hydroquinone benzene-1,4-diol CHEMBL537 785 UNPD192913 40326 NPC65517 C6H6O2 110.04 -0.9206 1.9 0.87 0 2 40.46 2 1 8 0 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H QIGBRXMKCJKVMJ-UHFFFAOYSA-N Oc1ccc(cc1)O NPC184014 Hydroxy-Alpha-Sanshool (2E,6Z,8E,10E)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide CHEMBL1084610 10084135 ZINC000034189055 NPC184014 C16H25NO2 263.19 2.5548 2.89 4.26 3 2 52.82 13 0 19 0 InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8-,13-12+ LHFKHAVGGJJQFF-UEOYEZOQSA-N C/C=C/C=C/C=C\CC/C=C/C(=NCC(O)(C)C)O NPC132669 Hydroxy-Beta-Sanshool (2E,6E,8E,10E)-N-(2-hydroxy-2-methylpropyl)dodeca-2,6,8,10-tetraenamide CHEMBL2335715 10220912 ZINC000038393195 26840 NPC132669 C16H25NO2 263.19 2.5548 2.89 4.26 3 2 52.82 13 0 19 0 InChI=1S/C16H25NO2/c1-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(2,3)19/h4-9,12-13,19H,10-11,14H2,1-3H3,(H,17,18)/b5-4+,7-6+,9-8+,13-12+ LHFKHAVGGJJQFF-UMYNZBAMSA-N C/C=C/C=C/C=C/CC/C=C/C(=NCC(O)(C)C)O NPC151781 Hydroxycamptothecin CHEMBL273862 97226 ZINC000003979155 37404 NPC151781 C20H16N2O5 364.11 -2.0473 2.89 0.959 6 2 99.96 4 5 27 0 InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 HAWSQZCWOQZXHI-FQEVSTJZSA-N CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)O NPC109955 Hydroxychavicol 4-prop-2-enylbenzene-1,2-diol CHEMBL111134 70775 ZINC000000586482 NPC109955 C9H10O2 150.07 0.1081 2.23 2.394 0 2 40.46 4 1 11 0 InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2 FHEHIXJLCWUPCZ-UHFFFAOYSA-N C=CCc1ccc(c(c1)O)O NPC269800 Hydroxy-Gamma-Isosanshool (2E,4E,8E,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide CHEMBL3086845 14135316 UNPD163288 NPC269800 C18H27NO2 289.2 3.0226 3.11 4.954 3 2 52.82 14 0 21 0 InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8+,13-12+,15-14+ CRPPMKFSMRODIQ-FMBIJHKPSA-N C/C=C/C=C/C=C/CC/C=C/C=C/C(=NCC(O)(C)C)O NPC14234 Hydroxy-Gamma-Sanshool (2E,4E,8Z,10E,12E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide CHEMBL3086846 14135317 UNPD175042 NPC14234 C18H27NO2 289.2 3.0226 3.11 4.954 3 2 52.82 14 0 21 0 InChI=1S/C18H27NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h4-9,12-15,21H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+ CRPPMKFSMRODIQ-JDXPBYPHSA-N C/C=C/C=C/C=C\CC/C=C/C=C/C(=NCC(O)(C)C)O NPC147921 Hydroxylindestenolide (4aS,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-3,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one CHEMBL1079724 46883415 30140 NPC147921 C15H18O3 246.13 1.6696 2.78 1.872 3 1 46.53 3 3 18 0 InChI=1S/C15H18O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h4,6-7,10-11,17H,1,5,8H2,2-3H3/t10?,11-,14+,15-/m0/s1 BCKDXTZTXHTKQP-BDHHQKMPSA-N C=C1CC=C[C@]2([C@H]1C=C1C(C)C(=O)O[C@]1(C2)O)C NPC245561 Hydroxyphenyl Propionic Acid 3-(4-hydroxyphenyl)propanoic acid CHEMBL1172560 10394 UNPD42521 40442 NPC245561 C9H10O3 166.06 -0.6029 2.12 1.631 2 2 57.53 5 1 12 0 InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) NMHMNPHRMNGLLB-UHFFFAOYSA-N OC(=O)CCc1ccc(cc1)O NPC144258 Hydroxyprogesterone (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CHEMBL1062 6238 UNPD27992 NPC144258 C21H30O3 330.22 0.3167 3.44 3.035 3 1 54.37 5 4 24 0 InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 DBPWSSGDRRHUNT-CEGNMAFCSA-N O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C NPC305039 Hydroxyprogesterone Caproate [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate CHEMBL1200848 169870 UNPD129013 32772 NPC305039 C27H40O4 428.29 -0.092 3.99 5.735 4 0 60.44 11 4 31 1 InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 DOMWKUIIPQCAJU-LJHIYBGHSA-N CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)C NPC12278 Hydroxytyrosol 4-(2-hydroxyethyl)benzene-1,2-diol CHEMBL1950045 82755 UNPD28896 40663 NPC12278 C8H10O3 154.06 -1.1137 2.01 0.637 1 3 60.69 5 1 11 0 InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 JUUBCHWRXWPFFH-UHFFFAOYSA-N OCCc1ccc(c(c1)O)O NPC264558 Hydroxytyrosol Acetate 2-(3,4-dihydroxyphenyl)ethyl acetate CHEMBL3093465 155240 ZINC000005161433 NPC264558 C10H12O4 196.07 -0.7346 2.12 1.377 2 2 66.76 7 1 14 0 InChI=1S/C10H12O4/c1-7(11)14-5-4-8-2-3-9(12)10(13)6-8/h2-3,6,12-13H,4-5H2,1H3 FGJGLFPNIZXRLV-UHFFFAOYSA-N CC(=O)OCCc1ccc(c(c1)O)O NPC52247 Hymecromone 7-hydroxy-4-methylchromen-2-one CHEMBL12208 5280567 UNPD85461 40911 NPC52247 C10H8O3 176.05 0.2561 2.23 1.594 1 1 46.53 2 2 13 0 InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 HSHNITRMYYLLCV-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)cc2C NPC213126 Hyoscyamine CHEMBL1331216 NA UNPD114126 NPC213126 C17H23NO3 289.17 -1.8722 2.89 3.538 4 1 49.77 7 3 21 0 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1 RKUNBYITZUJHSG-FXUDXRNXSA-N OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C NPC44963 Hyperforin (1R,5R,6R,7S)-2-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-2-ene-4,9-dione CHEMBL501711 441298 ZINC000100076763 NPC44963 C35H52O4 536.39 6.4473 4.87 9.021 4 1 71.44 23 2 39 2 InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1 KGSZHKRKHXOAMG-HQKKAZOISA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C(=O)[C@]1(C(=O)C(C)C)C(=O)C(=C2O)CC=C(C)C)CC=C(C)C)C NPC227841 Hypericin CHEMBL286494 5281051 ZINC000003780340 NPC227841 C30H16O8 504.08 -2.0054 3.88 1.306 2 6 155.52 8 8 38 1 InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3 BTXNYTINYBABQR-UHFFFAOYSA-N Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O NPC281131 Hyperoside 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL251254 5281643 ZINC000003973253 36181 NPC281131 C21H20O12 464.1 -4.8921 2.45 -0.354 7 8 206.6 12 4 33 1 InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-DTGCRPNFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O NPC200746 Hyperxanthone E 5,9,11-trihydroxy-3,3-dimethyl-1,2-dihydropyrano[3,2-a]xanthen-12-one CHEMBL521005 11151593 UNPD163776 NPC200746 C18H16O6 328.09 -1.0408 2.78 1.242 1 3 96.22 5 4 24 0 InChI=1S/C18H16O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h5-7,19-21H,3-4H2,1-2H3 JXBWMJZDYVJVIV-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)c2CCC(Oc2c(c1)O)(C)C NPC9218 Hypholomine B (2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrofuro[3,2-c]pyran-4-one CHEMBL1682260 54730031 UNPD50974 NPC9218 C26H18O10 490.09 -2.129 3.22 2.546 6 5 162.98 9 5 36 0 InChI=1S/C26H18O10/c27-14-9-20(35-22(32)10-14)23-24-21(36-25(23)13-3-6-17(29)19(31)8-13)11-15(34-26(24)33)4-1-12-2-5-16(28)18(30)7-12/h1-11,23,25,27-31H/b4-1+/t23-,25+/m0/s1 CGMQDMKDINCGOB-NJYVMNEESA-N Oc1cc(=O)oc(c1)[C@@H]1[C@H](Oc2c1c(=O)oc(c2)/C=C/c1ccc(c(c1)O)O)c1ccc(c(c1)O)O NPC90844 Hypoestestatin 1 (13aS)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine CHEMBL483423 12019847 UNPD120510 NPC90844 C23H25NO3 363.18 -0.683 3.55 3.45 1 0 30.93 6 5 27 0 InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m0/s1 NCVWJDISIZHFQS-AWEZNQCLSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2CN2CCC[C@H]2C1)OC NPC17286 Hypolaetin 2-(3,4-dihydroxyphenyl)-5,7,8-trihydroxychromen-4-one CHEMBL1829395 5281648 UNPD109135 NPC17286 C15H10O7 302.04 -2.8051 2.34 0.499 1 5 127.45 6 3 22 0 InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H ASOIXDIITRKTOX-UHFFFAOYSA-N Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(cc2O)O NPC146872 Hypopurin A CHEMBL485667 11151602 UNPD198512 10908 NPC146872 C20H24O4 328.17 0.509 3.22 3.011 3 0 56.51 6 4 24 0 InChI=1S/C20H24O4/c1-12-9-16-17-19(2,6-4-7-20(17,3)18(22)24-16)14(12)10-15(21)13-5-8-23-11-13/h5,8-9,11,14,16-17H,4,6-7,10H2,1-3H3/t14-,16+,17+,19+,20-/m0/s1 PHCHZWZHTDPULA-UZKILMIQSA-N CC1=C[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@H]1CC(=O)c1cocc1)(C)CCC3)C NPC14330 Hypoxanthine 3,7-dihydropurin-6-one CHEMBL1427 790 UNPD77089 NPC14330 C5H4N4O 136.04 -0.8807 1.46 -0.597 4 2 74.69 1 2 10 0 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) FDGQSTZJBFJUBT-UHFFFAOYSA-N Oc1ncnc2c1nc[nH]2 NPC235053 Hyptasienic Acid (3aS,5aR,5bS,7aS,10R,11R,11aS,13aS,13bS)-11-hydroxy-1-(hydroxymethyl)-3,3,5a,5b,10,11,13b-heptamethyl-4,5,6,7,8,9,10,11a,13,13a-decahydro-3aH-cyclopenta[a]chrysene-7a-carboxylic acid CHEMBL1164447 14605533 ZINC000033830275 39381 NPC235053 C30H46O4 470.34 1.6045 4.32 5.985 4 3 77.76 12 5 34 1 InChI=1S/C30H46O4/c1-18-10-13-30(24(32)33)15-14-26(4)20(23(30)29(18,7)34)8-9-22-27(26,5)12-11-21-25(2,3)16-19(17-31)28(21,22)6/h8,16,18,21-23,31,34H,9-15,17H2,1-7H3,(H,32,33)/t18-,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1 YFLYOZWZPSYMPX-DCLYBNOZSA-N OCC1=CC([C@H]2[C@@]1(C)[C@H]1CC=C3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@H]3[C@](C)(O)[C@H](C)CC1)C(=O)O)(C)C NPC300614 Hyrtiolide (1R,4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1,4,13-trihydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one CHEMBL1078884 10693349 UNPD54075 NPC300614 C25H38O5 418.27 0.6401 3.66 5.575 5 3 86.99 8 5 30 1 InChI=1S/C25H38O5/c1-22(2)8-6-9-23(3)14(22)7-10-24(4)15(23)12-17(27)25(5)16(24)11-13(26)18-19(25)21(29)30-20(18)28/h13-17,21,26-27,29H,6-12H2,1-5H3/t13-,14+,15-,16+,17-,21-,23+,24-,25-/m1/s1 GAQSWPYYPSDAAV-ZOBQAXMWSA-N O[C@@H]1OC(=O)C2=C1[C@@]1(C)[C@H](O)C[C@H]3[C@@]([C@@H]1C[C@H]2O)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C NPC205765 Hyrtiosal (2S,3S,3aR,5aS,9aS,9bR)-3-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde CHEMBL1078661 11361184 UNPD194843 NPC205765 C25H38O3 386.28 1.2125 3.88 7.89 2 1 50.44 10 4 28 1 InChI=1S/C25H38O3/c1-22(2)9-6-10-24(4)19(22)7-11-25(5)20(23(3,16-26)14-21(24)25)13-18(27)17-8-12-28-15-17/h8,12,15-16,18-21,27H,6-7,9-11,13-14H2,1-5H3/t18-,19-,20+,21+,23+,24-,25-/m0/s1 PUTJFIQGLGDLIT-RNDOZLNUSA-N O=C[C@@]1(C)C[C@H]2[C@@]([C@@H]1C[C@@H](c1ccoc1)O)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C NPC329793 Ibogaine CHEMBL222287 442108 NPC329793 C20H26N2O 310.2 -1.2608 3.33 3.58 2 1 28.26 4 3 23 0 InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13-,17-,20-/m0/s1 HSIBGVUMFOSJPD-NXWOVTFFSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)cc(cc2)OC NPC274455 Ibuprofen 2-[4-(2-methylpropyl)phenyl]propanoic acid CHEMBL521 3672 NPC274455 C13H18O2 206.13 0.9491 2.67 5.342 2 1 37.3 8 1 15 1 InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) HEFNNWSXXWATRW-UHFFFAOYSA-N CC(Cc1ccc(cc1)C(C(=O)O)C)C NPC5319 Icariin 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one CHEMBL553204 5318997 ZINC000003960893 NPC5319 C33H40O15 676.24 -3.3928 3.44 1.764 11 8 234.29 21 5 48 2 InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 TZJALUIVHRYQQB-XLRXWWTNSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC179198 Icariside Ii 5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one CHEMBL497293 44587252 ZINC000034199141 27446 NPC179198 C27H30O10 514.18 -1.6459 3.33 2.872 6 5 155.14 15 4 37 0 InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27+/m1/s1 NGMYNFJANBHLKA-XAPMVYOVSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O NPC273538 Icaritin 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL498485 5318980 ZINC000014762797 33248 NPC273538 C21H20O6 368.13 -0.055 3.11 3.904 2 3 96.22 10 3 27 0 InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 TUUXBSASAQJECY-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O)O NPC158179 Icosa-5,8,11,14-Tetraynoic Acid icosa-5,8,11,14-tetraynoic acid CHEMBL458328 1780 NPC158179 C20H24O2 296.18 2.5493 3.44 5.573 2 1 37.3 8 0 22 1 InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22) MGLDCXPLYOWQRP-UHFFFAOYSA-N CCCCCC#CCC#CCC#CCC#CCCCC(=O)O NPC117572 Icosapent (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid CHEMBL460026 446284 UNPD187471 33089 NPC117572 C20H30O2 302.22 2.1145 3.44 8.022 2 1 37.3 15 0 22 2 InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- JAZBEHYOTPTENJ-JLNKQSITSA-N CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O NPC471214 Idescarpin [3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate CHEMBL2387741 21591971 NPC471214 C20H24O11 440.13 -2.9978 2.45 -0.979 9 6 183.21 13 3 31 1 InChI=1S/C20H24O11/c21-8-12-14(24)15(25)16(26)18(30-12)31-17-10(4-3-5-11(17)22)9-29-19(27)20(28)7-2-1-6-13(20)23/h2-5,7,12,14-16,18,21-22,24-26,28H,1,6,8-9H2/t12-,14-,15+,16-,18+,20?/m1/s1 LNCXAOPUEFHMOC-ZTWYEDEXSA-N OC[C@H]1O[C@@H](Oc2c(cccc2O)COC(=O)C2(O)C=CCCC2=O)[C@@H]([C@H]([C@@H]1O)O)O NPC74821 Idronoxil 3-(4-hydroxyphenyl)-2H-chromen-7-ol CHEMBL1957038 219100 ZINC000001491943 9189 NPC74821 C15H12O3 240.08 -0.7909 2.78 2.635 0 2 49.69 3 3 18 0 InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2 ZZUBHVMHNVYXRR-UHFFFAOYSA-N Oc1ccc(cc1)C1=Cc2c(OC1)cc(cc2)O NPC292589 Iguesterin (6aS,6bS,8aS,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one CHEMBL1092796 46881919 UNPD29898 NPC292589 C28H36O2 404.27 3.5613 4.32 8.906 2 1 37.3 7 5 30 1 InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26+,27-,28+/m1/s1 FLMDVQMCMIGPEK-IPTPSVHJSA-N CC1=CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C NPC227719 Iguestol (4bS,8aS,9S)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-4,9-diol CHEMBL1813344 56666273 UNPD6673 NPC227719 C21H32O3 332.24 0.5048 3.44 5.471 1 2 49.69 10 3 24 1 InChI=1S/C21H32O3/c1-12(2)14-10-13-11-15(22)19-20(3,4)8-7-9-21(19,5)16(13)17(23)18(14)24-6/h10,12,15,19,22-23H,7-9,11H2,1-6H3/t15-,19-,21+/m0/s1 NYUISWIGTHHXEG-PAXLWEDBSA-N COc1c(O)c2c(cc1C(C)C)C[C@@H]([C@@H]1[C@]2(C)CCCC1(C)C)O NPC87095 Ilekudinol B (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL523827 10647480 UNPD21293 10967 NPC87095 C29H44O4 456.32 0.8588 4.21 7.092 4 3 77.76 9 5 33 1 InChI=1S/C29H44O4/c1-16-9-12-29(25(32)33)14-13-27(5)20(23(29)17(16)2)7-8-22-26(4)15-21(30)24(31)18(3)19(26)10-11-28(22,27)6/h7,16-17,19,21-24,30-31H,3,8-15H2,1-2,4-6H3,(H,32,33)/t16-,17+,19+,21-,22-,23+,24-,26+,27-,28-,29+/m1/s1 RDOIACMZJPLQIZ-FNVOJQHCSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1=C)O)C(=O)O NPC167096 Ilepcimide (E)-3-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylprop-2-en-1-one CHEMBL118478 641115 ZINC000000001551 NPC167096 C15H17NO3 259.12 -1.4172 2.67 2.473 2 0 38.77 3 3 19 0 InChI=1S/C15H17NO3/c17-15(16-8-2-1-3-9-16)7-5-12-4-6-13-14(10-12)19-11-18-13/h4-7,10H,1-3,8-9,11H2/b7-5+ BLPUOQGPBJPXRL-FNORWQNLSA-N O=C(N1CCCCC1)/C=C/c1ccc2c(c1)OCO2 NPC39362 Ilicic Acid 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid CHEMBL408129 11876195 ZINC000004082188 NPC39362 C15H24O3 252.17 0.3086 2.78 3.269 3 2 57.53 6 2 18 0 InChI=1S/C15H24O3/c1-10(13(16)17)11-5-8-14(2)6-4-7-15(3,18)12(14)9-11/h11-12,18H,1,4-9H2,2-3H3,(H,16,17)/t11-,12-,14-,15-/m1/s1 FXKCXGBBUBCRPU-QHSBEEBCSA-N C=C([C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C)C(=O)O NPC258595 Ilicic Alcohol (1R,4aR,7R,8aR)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol CHEMBL456866 44559657 ZINC000015208889 33073 NPC258595 C15H26O2 238.19 0.0997 2.89 2.843 2 2 40.46 6 2 17 0 InChI=1S/C15H26O2/c1-11(10-16)12-5-8-14(2)6-4-7-15(3,17)13(14)9-12/h12-13,16-17H,1,4-10H2,2-3H3/t12-,13-,14-,15-/m1/s1 RMARCXQAHOJNRB-KBUPBQIOSA-N OCC(=C)[C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C NPC91369 Imbricatolic Acid (1S,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid CHEMBL2048004 70688370 UNPD154218 NPC91369 C20H34O3 322.25 0.6174 3.33 5.568 3 2 57.53 11 2 23 1 InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14-,16-,17+,19+,20-/m0/s1 NSRKLZRKJJQJLD-BEUFEYIVSA-N OCC[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)C NPC15566 Imidazole Acetic Acid 2-(1H-imidazol-5-yl)acetic acid CHEMBL784 96215;28305488 UNPD48228 NPC15566 C5H6N2O2 126.04 -0.6254 1.57 -0.066 4 2 65.98 3 1 9 0 InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) PRJKNHOMHKJCEJ-UHFFFAOYSA-N OC(=O)Cc1cnc[nH]1 NPC10262 Iminoribitol (2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol CHEMBL261634 446222 UNPD56574 NPC10262 C5H11NO3 133.07 -1.9293 1.57 -0.686 4 4 72.72 4 1 9 0 InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5-/m1/s1 OQEBIHBLFRADNM-MROZADKFSA-N OC[C@H]1NC[C@@H]([C@@H]1O)O NPC220111 Imperialine CHEMBL1623724 442977 ZINC000008214406 25284 NPC220111 C27H43NO3 429.32 -1.7921 3.99 4.011 4 2 60.77 5 6 31 0 InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1 IQDIERHFZVCNRZ-LRCDAWNTSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C NPC209389 Indigo (2E)-2-(3-oxo-1H-indol-2-ylidene)-1H-indol-3-one CHEMBL599552 5318432 ZINC000100014196 NPC209389 C16H10N2O2 262.07 -1.7942 2.78 4.628 4 2 58.2 0 4 20 0 InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+ COHYTHOBJLSHDF-BUHFOSPRSA-N O=C1c2ccccc2N/C/1=C\1/Nc2c(C1=O)cccc2 NPC300596 Indirubin (3Z)-3-(3-oxo-1H-indol-2-ylidene)-1H-indol-2-one CHEMBL1276127 5318433 ZINC000018825333 NPC300596 C16H10N2O2 262.07 -0.9404 2.78 4.524 4 2 61.69 1 4 20 0 InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- CRDNMYFJWFXOCH-YPKPFQOOSA-N O=C1/C(=C\2/C(=Nc3c2cccc3)O)/Nc2c1cccc2 NPC82295 Indole 1H-indole CHEMBL15844 798 UNPD87342 NPC82295 C8H7N 117.06 -0.4204 2.23 2.45 1 1 15.79 0 2 9 0 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H SIKJAQJRHWYJAI-UHFFFAOYSA-N c1ccc2c(c1)[nH]cc2 NPC230002 Indole-3-Carbonitrile 1H-indole-3-carbonitrile CHEMBL46724 230282 UNPD68369 NPC230002 C9H6N2 142.05 -0.3857 2.23 1.798 2 1 39.58 0 2 11 0 InChI=1S/C9H6N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H CHIFTAQVXHNVRW-UHFFFAOYSA-N N#Cc1c[nH]c2c1cccc2 NPC179411 Infectocaryone methyl 2-[(1R,6Z)-6-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-5-oxocyclohex-3-en-1-yl]acetate CHEMBL1223794 10379922 UNPD115926 NPC179411 C18H18O4 298.12 0.0765 3 4.924 4 1 63.6 7 2 22 0 InChI=1S/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3/b11-10+,18-16-/t14-/m1/s1 HAXYQNFQUDHACW-LVJWOEPNSA-N COC(=O)C[C@H]1CC=CC(=O)/C/1=C(/C=C/c1ccccc1)\O NPC261341 Ingenol CHEMBL2165402 442042 ZINC000027652832 NPC261341 C20H28O5 348.19 -0.8624 3.11 1.907 5 4 97.99 9 4 25 0 InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1 VEBVPUXQAPLADL-POYOOMFHSA-N OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C NPC49958 Inokosterone (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one CHEMBL564971 5458789 NPC49958 C27H44O7 480.31 -1.6473 3.66 0.827 7 6 138.45 16 4 34 1 InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15?,16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 JQNVCUBPURTQPQ-XDWLXSIGSA-N OCC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C NPC54320 Inosine 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one CHEMBL1556 6021 UNPD136286 36648 NPC54320 C10H12N4O5 268.08 -1.9895 1.57 -1.742 8 4 133.75 6 3 19 0 InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2O NPC88278 Inositol CHEMBL1222251 NA UNPD191761 NPC88278 C6H12O6 180.06 -3.0642 1.46 -1.458 6 6 121.38 6 1 12 1 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- CDAISMWEOUEBRE-GPIVLXJGSA-N O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O NPC306100 Interfungin A 6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-[(1Z,3Z)-1-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxohexa-1,3-dien-2-yl]-4-hydroxypyran-2-one CHEMBL388592 54726789 UNPD164833 NPC306100 C25H20O9 464.11 -1.9181 3.22 3.142 5 6 164.75 13 3 34 1 InChI=1S/C25H20O9/c1-13(26)8-20(29)17(9-15-4-7-19(28)22(31)11-15)24-23(32)12-16(34-25(24)33)5-2-14-3-6-18(27)21(30)10-14/h2-12,27-32H,1H3/b5-2+,17-9+,20-8- SDJYPLYGBCMOGL-RRAWIICHSA-N CC(=O)/C=C(/C(=C\c1ccc(c(c1)O)O)/c1c(O)cc(oc1=O)/C=C/c1ccc(c(c1)O)O)\O NPC198129 Interiotherin C CHEMBL488100 10099233 ZINC000049872346 NPC198129 C30H36O10 556.23 0.8375 3.66 3.634 4 0 107.98 18 4 40 0 InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)19-12-21-27(38-13-37-21)29(36-9)23(19)22-18(25)11-20(33-6)26(34-7)28(22)35-8/h10-12,15-16,24-25H,13H2,1-9H3/b14-10-/t15-,16+,24-,25-/m1/s1 HIGLJZHMTBHEQS-HWZXAUMYSA-N C/C=C(\C(=O)O[C@@H]1[C@@H](C)[C@@H](C)[C@@H](OC(=O)C)c2c(c3c1cc(OC)c(c3OC)OC)c(OC)c1c(c2)OCO1)/C NPC31363 Intricatinol (3E)-7,8-dihydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one CHEMBL233805 6439175 UNPD323 NPC31363 C17H14O5 298.08 -1.1065 2.78 2.482 1 2 75.99 5 3 22 0 InChI=1S/C17H14O5/c1-21-12-4-2-10(3-5-12)8-11-9-22-17-13(15(11)19)6-7-14(18)16(17)20/h2-8,18,20H,9H2,1H3/b11-8+ VXIWIIHDWPBCIM-DHZHZOJOSA-N COc1ccc(cc1)/C=C/1\COc2c(C1=O)ccc(c2O)O NPC301477 Inuchinenolide A [(3aR,4S,7S,8aR)-7-methyl-3-methylidene-2-oxo-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-4-yl] acetate CHEMBL1163183 46906384 ZINC000049582998 11105 NPC301477 C17H22O5 306.15 0.4372 2.78 1.271 5 0 69.67 8 2 22 0 InChI=1S/C17H22O5/c1-9-7-14-16(11(3)17(20)22-14)15(21-12(4)19)8-13(9)6-5-10(2)18/h8-9,14-16H,3,5-7H2,1-2,4H3/t9-,14+,15-,16+/m0/s1 MLXCWANLSPBFEG-AKVMBCECSA-N CC(=O)CCC1=C[C@H](OC(=O)C)[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C NPC127019 Inuchinenolide B [(3aR,6S,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate CHEMBL1911142 57399053 ZINC000073141139 11106 NPC127019 C17H22O5 306.15 0.6917 2.78 0.787 5 1 72.83 6 3 22 0 InChI=1S/C17H22O5/c1-8-5-13-11(9(2)16(19)22-13)6-12-15(8)14(21-10(3)18)7-17(12,4)20/h11-14,20H,2,5-7H2,1,3-4H3/t11-,12-,13-,14+,17-/m1/s1 PHMCCYUSORUPSX-MNLSVMLLSA-N CC(=O)O[C@H]1C[C@@]([C@H]2C1=C(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1)(C)O NPC29821 Inuchinenolide C [(3aS,5S,5aS,8aR,9S,9aS)-8-acetyloxy-9-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate CHEMBL411908 44457222 11107 NPC29821 C19H26O7 366.17 -0.3707 2.78 1.726 7 1 99.13 9 3 26 0 InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(22)19(5)14(25-11(4)21)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12-,13?,14?,15+,16+,17-,19+/m0/s1 QFJNAUKGMNMIGV-YRBNLPDFSA-N CC(=O)OC1CC([C@@H]2[C@]1(C)[C@@H](O)[C@H]1[C@H](C[C@@H]2C)OC(=O)C1=C)OC(=O)C NPC273248 Inuroyleanol (4aS,10aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one CHEMBL1813347 15386508 UNPD130747 NPC273248 C21H30O4 346.21 0.2638 3.33 4.676 1 2 66.76 10 3 25 0 InChI=1S/C21H30O4/c1-11(2)14-17(23)15-12(22)10-13-20(3,4)8-7-9-21(13,5)16(15)18(24)19(14)25-6/h11,13,23-24H,7-10H2,1-6H3/t13-,21-/m0/s1 ACKWWYIXLTYJCG-ZSEKCTLFSA-N COc1c(O)c2c(c(c1C(C)C)O)C(=O)C[C@@H]1[C@]2(C)CCCC1(C)C NPC300082 Inuviscolide (3aS,5aS,8R,8aR,9aR)-8-hydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one CHEMBL521960 176489 ZINC000006067341 11117 NPC300082 C15H20O3 248.14 0.5661 2.78 1.407 3 1 46.53 2 3 18 0 InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h10-13,17H,1-2,4-7H2,3H3/t10-,11-,12-,13+,15-/m1/s1 GTYUWNQOOLJZBM-XLFUENPSSA-N C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1[C@@H](C(=C)C2)CC[C@@]1(C)O NPC286641 Iodoform iodoform CHEMBL1451116 6374 UNPD76835 NPC286641 CHI3 393.72 0.7184 1.24 3.688 0 0 0 3 0 4 0 InChI=1S/CHI3/c2-1(3)4/h1H OKJPEAGHQZHRQV-UHFFFAOYSA-N IC(I)I NPC16119 Irisquinone A 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione CHEMBL461167 5318483 ZINC000008214419 16533 NPC16119 C24H38O3 374.28 -2.5749 3.77 8.676 3 0 43.37 18 1 27 2 InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8- YYCCUFKHCNSRIA-HJWRWDBZSA-N CCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(C1=O)OC NPC16249 Isaindigotone CHEMBL518103 NA UNPD187813 NPC16249 C20H18N2O4 350.13 -0.6246 3 2.627 3 1 71.36 6 4 26 0 InChI=1S/C20H18N2O4/c1-25-16-10-12(11-17(26-2)18(16)23)9-13-7-8-22-19(13)21-15-6-4-3-5-14(15)20(22)24/h3-6,9-11,23H,7-8H2,1-2H3/b13-9+ UBCUTNIGHUVICE-UKTHLTGXSA-N COc1cc(/C=C/2\CCn3c2nc2ccccc2c3=O)cc(c1O)OC NPC254698 Isatin 1H-indole-2,3-dione CHEMBL326294 7054 ZINC000002047514 11187 NPC254698 C8H5NO2 147.03 -0.8986 2.01 1.653 3 1 46.17 0 2 11 0 InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) JXDYKVIHCLTXOP-UHFFFAOYSA-N O=C1C(=O)Nc2c1cccc2 NPC64141 Isoacteoside [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL504873 6476333 ZINC000049898792 27067 NPC64141 C29H36O15 624.21 -4.2978 3 -0.202 11 9 245.29 21 4 44 3 InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1 FNMHEHXNBNCPCI-QEOJJFGVSA-N O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)/C=C/c1ccc(c(c1)O)O NPC194273 Isoadenolin I CHEMBL1802174 56683363 UNPD201259 NPC194273 C22H28O6 388.19 -0.8092 3.22 1.583 6 2 93.06 7 3 28 0 InChI=1S/C22H28O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h6,13,15-16,18,25-26H,1,5,7-10H2,2-4H3/t13-,15+,16-,18+,20-,21+,22-/m1/s1 YANOCUIQFVTZFB-QMDSWMCQSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@]([C@H]2O)([C@]12C3=CC[C@H](C1)C(=C)C2=O)O)(C)C NPC152966 Isoadenolin K CHEMBL1802175 56659536 UNPD201265 NPC152966 C22H30O7 406.2 -1.6292 3.11 -0.279 7 4 116.45 9 3 29 0 InChI=1S/C22H30O7/c1-10-12-8-21(17(10)25)14(7-13(12)24)20-9-28-22(21,27)18(26)16(20)19(3,4)6-5-15(20)29-11(2)23/h7,12-13,15-18,24-27H,1,5-6,8-9H2,2-4H3/t12-,13+,15+,16-,17-,18+,20-,21+,22-/m1/s1 FVWUMQGTOQVUIL-PYFPKMBKSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@]([C@H]2O)([C@]12C3=C[C@H](O)[C@H](C1)C(=C)[C@H]2O)O)(C)C NPC226988 Isoalantolactone (3aR,4aS,8aR,9aR)-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one CHEMBL137803 73285 ZINC000003882003 24064 NPC226988 C15H20O2 232.15 0.6791 2.89 3.681 2 0 26.3 1 3 17 0 InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1 CVUANYCQTOGILD-QVHKTLOISA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)CCCC1=C NPC203077 Isoangustone A 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL3809403 21591148 ZINC000014727602 27615 NPC203077 C25H26O6 422.17 1.2469 3.55 3.918 1 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-20(27)23(15)28)18-12-31-21-11-19(26)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3 QNLGNISMYMFVHP-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)C NPC72158 Isobavachalcone (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL253467 5281255 ZINC000003925823 37907 NPC72158 C20H20O4 324.14 0.5938 3.22 4.234 1 3 77.76 10 2 24 0 InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+ DUWPGRAKHMEPCM-IZZDOVSWSA-N CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C NPC164980 Isobavachin (2S)-7-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL491534 193679 ZINC000005430816 NPC164980 C20H20O4 324.14 0.5233 3.22 3.33 1 2 66.76 7 3 24 0 InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1 KYFBXCHUXFKMGQ-IBGZPJMESA-N CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1)O)C NPC304443 Isobergaptene 5-methoxyfuro[2,3-h]chromen-2-one CHEMBL141690 68082 ZINC000001846642 11246 NPC304443 C12H8O4 216.04 0.0641 2.34 1.69 1 0 48.67 2 3 16 0 InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3 AJSPSRWWZBBIOR-UHFFFAOYSA-N COc1cc2occc2c2c1ccc(=O)o2 NPC212794 Isoboldine (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol CHEMBL462880 133323 ZINC000000898659 NPC212794 C19H21NO4 327.15 -0.6295 3 1.199 1 2 62.16 7 4 24 0 InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 LINHZVMHXABQLB-ZDUSSCGKSA-N COc1cc2c(cc1O)C[C@H]1c3c2c(O)c(OC)cc3CCN1C NPC44193 Isobungeanool (2E,4E,8Z,11E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8,11-tetraenamide CHEMBL505802 14135320 UNPD117038 NPC44193 C18H29NO2 291.22 1.941 3.11 5.41 3 2 52.82 15 0 21 1 InChI=1S/C18H29NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h5-6,8-9,12-15,21H,4,7,10-11,16H2,1-3H3,(H,19,20)/b6-5+,9-8-,13-12+,15-14+ HSFPMLIZJAVYHM-NPNWTSAVSA-N CC/C=C/C/C=C\CC/C=C/C=C/C(=NCC(O)(C)C)O NPC88839 Isobutanol 2-methylpropan-1-ol CHEMBL269630 6560 UNPD27247 37585 NPC88839 C4H10O 74.07 0.1242 1.79 0.579 1 1 20.23 4 0 5 0 InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 ZXEKIIBDNHEJCQ-UHFFFAOYSA-N OCC(C)C NPC37992 Isobutylalkannin [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate CHEMBL453856 5318520 ZINC000005452635 NPC37992 C20H22O6 358.14 1.1219 3 1.715 4 2 100.9 12 2 26 0 InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m0/s1 BVRYLTBIGIAADD-INIZCTEOSA-N CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C)C)C NPC241349 Isobutylshikonin [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 2-methylpropanoate CHEMBL9416 479500 ZINC000001702730 25987 NPC241349 C20H22O6 358.14 1.1219 3 1.715 4 2 100.9 12 2 26 0 InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1 BVRYLTBIGIAADD-MRXNPFEDSA-N CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(C)C)C NPC133819 Isobutyraldehyde 2-methylpropanal CHEMBL1404017 6561 UNPD187490 NPC133819 C4H8O 72.06 0.5419 1.79 0.88 1 0 17.07 3 0 5 0 InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 AMIMRNSIRUDHCM-UHFFFAOYSA-N O=CC(C)C NPC4138 Isocephaeline (1S)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol CHEMBL486005 12302705 UNPD14977 NPC4138 C28H38N2O4 466.28 -0.9154 3.88 3.642 2 2 63.19 11 5 34 0 InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23-,24-/m0/s1 DTGZHCFJNDAHEN-IAUHIMIASA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@@H]1NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC NPC39045 Isochamanetin (2S)-5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one CHEMBL1835966 5318528 ZINC000014558314 NPC39045 C22H18O5 362.12 -1.3582 3.33 4.063 1 3 86.99 6 4 27 0 InChI=1S/C22H18O5/c23-16-9-5-4-8-14(16)10-15-17(24)11-20-21(22(15)26)18(25)12-19(27-20)13-6-2-1-3-7-13/h1-9,11,19,23-24,26H,10,12H2/t19-/m0/s1 KSBALECVCJXYHU-IBGZPJMESA-N O=C1C[C@H](Oc2c1c(O)c(c(c2)O)Cc1ccccc1O)c1ccccc1 NPC104196 Isochondodendrine CHEMBL1169628 197726 ZINC000030726919 37331 NPC104196 C36H38N2O6 594.27 -0.543 4.54 5.06 2 2 83.86 8 6 44 1 InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/t27-,28-/m1/s1 XIOGHHPVBVXQIV-VSGBNLITSA-N COc1cc2CCN([C@H]3c2c(c1O)Oc1ccc(cc1)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(O)c(c2)OC)C NPC118329 Isoconessimine CHEMBL371125 11772257 UNPD130719 11337 NPC118329 C23H38N2 342.3 -0.0183 3.77 4.76 2 1 15.27 5 5 25 0 InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17-,18+,19+,20-,21-,22-,23-/m0/s1 UBWOPONWVXRTKE-ALCLCTQTSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C NPC205421 Isocorydine (6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-ol CHEMBL489525 10143 UNPD124316 35573 NPC205421 C20H23NO4 341.16 -0.221 3.11 1.718 1 1 51.16 8 4 25 0 InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 QELDJEKNFOQJOY-ZDUSSCGKSA-N COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 NPC243673 Isocorynoxeine methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate CHEMBL481359 3037448 ZINC000033754036 NPC243673 C22H26N2O4 382.19 0.1235 3.22 3.025 6 1 71.36 8 4 28 0 InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1 MUVGVMUWMAGNSY-VKCGGMIFSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1C=C)CC[C@]12C(=Nc2c1cccc2)O)/C(=O)OC NPC187036 Isocryptolepine 5-methylindolo[3,2-c]quinoline CHEMBL596333 380925 ZINC000001642327 NPC187036 C16H12N2 232.1 -0.2389 3 5.15 2 0 15.6 1 4 18 1 InChI=1S/C16H12N2/c1-18-10-13-11-6-2-4-8-14(11)17-16(13)12-7-3-5-9-15(12)18/h2-10H,1H3 GLYLOCYYFNTVGX-UHFFFAOYSA-N Cn1cc2c3ccccc3nc2c2c1cccc2 NPC219867 Isocudraniaxanthone B 1,5,6-trihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one CHEMBL199304 10831150 ZINC000015121022 NPC219867 C19H18O6 342.11 -0.2289 2.89 2.399 1 3 96.22 9 3 25 0 InChI=1S/C19H18O6/c1-5-19(2,3)14-12(24-4)8-11(21)13-15(22)9-6-7-10(20)16(23)17(9)25-18(13)14/h5-8,20-21,23H,1H2,2-4H3 PELOBHLTYBBGDO-UHFFFAOYSA-N COc1cc(O)c2c(c1C(C=C)(C)C)oc1c(c2=O)ccc(c1O)O NPC152017 Isocurcumenol CHEMBL2367911 12310886 NPC152017 C15H22O2 234.16 1.9871 2.89 1.427 2 1 29.46 4 3 17 0 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15-/m0/s1 DEBDFZGNZTYPMF-JURCDPSOSA-N CC(=C1C[C@]23O[C@@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C NPC68656 Isocyperol (2R,4aS,7R)-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol CHEMBL489542 44576209 11361 NPC68656 C15H24O 220.18 1.1451 3 4.16 1 1 20.23 4 2 16 0 InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13?,14-,15+/m1/s1 CZFHAODYOVXPIQ-FFHGMXDLSA-N CC(=C)[C@@H]1CC[C@@]2(C(C1)C(=C)[C@@H](CC2)O)C NPC476347 Isodaphneticin (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one CHEMBL574038 45482320 NPC476347 C19H16O7 356.09 -1.0998 2.78 1.63 2 2 94.45 6 4 26 0 InChI=1S/C19H16O7/c1-23-14-8-11(2-5-12(14)21)17-15(9-20)25-19-13(24-17)6-3-10-4-7-16(22)26-18(10)19/h2-8,15,17,20-21H,9H2,1H3/t15-,17-/m0/s1 SPQBUENVXULSQS-RDJZCZTQSA-N OC[C@@H]1Oc2c(O[C@H]1c1ccc(c(c1)OC)O)ccc1c2oc(=O)cc1 NPC276356 Isodehydrocostus Lactone (3aS,6aR,9aR,9bS)-9-methyl-3,6-dimethylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one CHEMBL451971 10933292 ZINC000033831984 11368 NPC276356 C15H18O2 230.13 1.8022 2.89 2.406 2 0 26.3 1 3 17 0 InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,11-14H,1,3-4,6-7H2,2H3/t11-,12-,13-,14-/m0/s1 HOKNRQOXIXGZDY-XUXIUFHCSA-N CC1=CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C NPC474052 Isoderrone 3-(2,2-dimethylchromen-7-yl)-5,7-dihydroxychromen-4-one CHEMBL459201 44559672 NPC474052 C20H16O5 336.1 -0.6795 3.11 3.123 1 2 75.99 5 4 25 0 InChI=1S/C20H16O5/c1-20(2)6-5-11-3-4-12(7-16(11)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3 CZOGIPODZHBTGK-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OC(C=C2)(C)C NPC25764 Isodesaacetyluvaricin (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one CHEMBL62800 44306490 ZINC000036242642 NPC25764 C37H66O6 606.49 -8.1475 4.87 11.451 6 2 85.22 29 3 43 2 InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32+,33+,34+,35+,36+/m0/s1 URLVCROWVOSNPT-XOTOMLERSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O NPC39167 Isodesacetyluvaricin (2R)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one CHEMBL484529 44591854 ZINC000049872113 11372 NPC39167 C37H66O6 606.49 -8.1475 4.87 11.451 6 2 85.22 29 3 43 2 InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32-,33-,34-,35-,36-/m1/s1 URLVCROWVOSNPT-JOZNLICQSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@H](OC1=O)C)O)O NPC474927 Isodojaponin A CHEMBL488129 25023159 NPC474927 C24H32O9 464.2 -2.307 3.11 0.174 9 3 139.59 11 3 33 0 InChI=1S/C24H32O9/c1-11-14-5-6-15-22-10-32-24(30,23(15,18(11)27)19(14)28)20(29)17(22)21(4,9-31-12(2)25)8-7-16(22)33-13(3)26/h14-17,19-20,28-30H,1,5-10H2,2-4H3/t14-,15-,16-,17+,19+,20-,21-,22+,23-,24-/m0/s1 GHFPBIGVWURSNB-NFNPFXJOSA-N CC(=O)O[C@H]1CC[C@@]([C@@H]2[C@]31CO[C@@]([C@H]2O)([C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O)O)(C)COC(=O)C NPC214946 Isodomedin CHEMBL564759 442045 UNPD121681 NPC214946 C22H32O6 392.22 -0.6881 3.22 0.829 6 3 104.06 9 4 28 0 InChI=1S/C22H32O6/c1-10-12-6-7-13-21(5)14(8-16(25)22(13,18(10)26)19(12)27)20(3,4)17(9-15(21)24)28-11(2)23/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13-,14+,15-,16+,17-,19+,21-,22-/m0/s1 DHKJGTMHEVCMKJ-NWWLGSBGSA-N CC(=O)O[C@H]1C[C@H](O)[C@@]2([C@@H](C1(C)C)C[C@H]([C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)O)C NPC68967 Isoelaeocarpicine [(7S,8R,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-(2-hydroxy-6-methylphenyl)methanone CHEMBL608811 44423024 UNPD60810 NPC68967 C16H21NO3 275.15 -1.6155 2.78 2.299 3 2 60.77 5 3 20 0 InChI=1S/C16H21NO3/c1-10-4-2-6-12(18)14(10)16(20)15-11-5-3-8-17(11)9-7-13(15)19/h2,4,6,11,13,15,18-19H,3,5,7-9H2,1H3/t11-,13+,15-/m1/s1 KNWPAVJLJQWJMR-OSAQELSMSA-N O[C@H]1CCN2[C@@H]([C@H]1C(=O)c1c(C)cccc1O)CCC2 NPC133817 Isoelaeocarpine (6aS,12aR,12bR)-11-methyl-1,2,3,5,6,6a,12a,12b-octahydrochromeno[2,3-g]indolizin-12-one CHEMBL608812 44423026 UNPD60414 NPC133817 C16H19NO2 257.14 -0.849 2.89 2.459 2 0 29.54 1 4 19 0 InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13+,15-/m1/s1 DXTYYNIKCKARPP-OSAQELSMSA-N Cc1cccc2c1C(=O)[C@H]1[C@@H](O2)CCN2[C@@H]1CCC2 NPC117836 Isoerysenegalensein E 5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL559714 5318561 11412 NPC117836 C25H26O6 422.17 0.5354 3.55 2.889 2 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-13(2)5-10-17-22(28)18(11-20(27)14(3)4)23(29)21-24(30)19(12-31-25(17)21)15-6-8-16(26)9-7-15/h5-9,12,20,26-29H,3,10-11H2,1-2,4H3 MHYBVRYBSLBMGT-UHFFFAOYSA-N CC(=CCc1c(O)c(CC(C(=C)C)O)c(c2c1occ(c2=O)c1ccc(cc1)O)O)C NPC93756 Isoeugenitol 5,7-dihydroxy-2,8-dimethylchromen-4-one CHEMBL1371435 5318562 UNPD41840 11417 NPC93756 C11H10O4 206.06 -0.3427 2.23 0.529 1 2 66.76 4 2 15 0 InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3 XSSGQRFNGHRFBC-UHFFFAOYSA-N Cc1cc(=O)c2c(o1)c(C)c(cc2O)O NPC233731 Isoeugenol 2-methoxy-4-[(Z)-prop-1-enyl]phenol CHEMBL445206 1549041 ZINC000012405001 38562 NPC233731 C10H12O2 164.08 0.3952 2.34 2.805 0 1 29.46 5 1 12 0 InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3- BJIOGJUNALELMI-ARJAWSKDSA-N C/C=C\c1ccc(c(c1)OC)O NPC36108 Isoeugenol 2-methoxy-4-[(E)-prop-1-enyl]phenol CHEMBL193598 853433 UNPD10021 36347 NPC36108 C10H12O2 164.08 0.3952 2.34 2.805 0 1 29.46 5 1 12 0 InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ BJIOGJUNALELMI-ONEGZZNKSA-N C/C=C/c1ccc(c(c1)OC)O NPC164706 Isoferulic Acid (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid CHEMBL233295 736186 UNPD139106 23192 NPC164706 C10H10O4 194.06 -0.3908 2.12 1.231 2 2 66.76 6 1 14 0 InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ QURCVMIEKCOAJU-HWKANZROSA-N COc1ccc(cc1O)/C=C/C(=O)O NPC469857 Isogarcimultiflorone F CHEMBL1215431 NPC469857 C38H50O6 602.36 4.3237 4.98 9.685 4 3 111.9 23 3 44 2 InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28-,37-,38+/m1/s1 ZLMZRAYSIVLUPA-LPEHXNHASA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(C[C@H](C(=C)C)CCC(=C)C)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C NPC19622 Isogemichalcone B [(E)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL517334 42607532 UNPD38197 NPC19622 C29H26O7 486.17 -0.2269 3.88 5.059 3 4 124.29 15 3 36 1 InChI=1S/C29H26O7/c1-19(18-36-28(34)17-8-21-5-11-23(31)12-6-21)2-13-24-27(33)16-14-25(29(24)35)26(32)15-7-20-3-9-22(30)10-4-20/h2-12,14-17,30-31,33,35H,13,18H2,1H3/b15-7+,17-8+,19-2+ YKTQNXNBVRMYNF-YVMHTMGASA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/COC(=O)/C=C/c1ccc(cc1)O NPC222689 Isogemichalcone C [(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL463638 10143276 ZINC000044387426 NPC222689 C30H28O9 532.17 -0.739 3.77 3.23 3 5 153.75 18 3 39 1 InChI=1S/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3/b12-7+,14-5+,18-3+ OFKHJNZDWNKYOY-MNYVGDBSSA-N COc1cc(/C=C/C(=O)OC/C(=C/Cc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(cc2O)O)/C)ccc1O NPC150908 Isoginkgetin 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL1208903 5318569 ZINC000003197535 11436 NPC150908 C32H22O10 566.12 -2.952 3.88 3.34 2 4 151.98 11 6 42 0 InChI=1S/C32H22O10/c1-39-18-6-3-15(4-7-18)26-14-24(38)31-22(36)12-21(35)29(32(31)42-26)19-9-16(5-8-25(19)40-2)27-13-23(37)30-20(34)10-17(33)11-28(30)41-27/h3-14,33-36H,1-2H3 HUOOMAOYXQFIDQ-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)O NPC155640 Isoglycyrol CHEMBL495063 124050 ZINC000005762351 NPC155640 C21H18O6 366.11 7.00E-04 3.11 3.099 1 1 78.13 5 5 27 0 InChI=1S/C21H18O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3 CFWLRXJPRRCJTI-UHFFFAOYSA-N COc1c2CCC(Oc2cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O)(C)C NPC164665 Isoguanosine 6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one CHEMBL1688963 65085 ZINC000004082270 NPC164665 C10H13N5O5 283.09 -2.7394 1.46 -2.277 9 5 159.77 7 3 20 0 InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 MIKUYHXYGGJMLM-UUOKFMHZSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(O)nc2N NPC7392 Isoguvacine 1,2,3,6-tetrahydropyridine-4-carboxylic acid CHEMBL39071 3765;7059534 ZINC000003872953 NPC7392 C6H9NO2 127.06 -0.1092 1.79 -0.388 3 2 49.33 2 1 9 0 InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9) KRVDMABBKYMBHG-UHFFFAOYSA-N OC(=O)C1=CCNCC1 NPC98329 Isoguvacine Hydrochloride 1,2,3,6-tetrahydropyridine-4-carboxylic acid;hydrochloride CHEMBL540303 155107;60209185 NPC98329 C6H9NO2.ClH 127.06 -0.1092 1.79 -0.388 3 2 49.33 2 1 9 0 InChI=1S/C6H9NO2.ClH/c8-6(9)5-1-3-7-4-2-5;/h1,7H,2-4H2,(H,8,9);1H SUWREQRNTXCCBL-UHFFFAOYSA-N OC(=O)C1=CCNCC1.Cl NPC88445 Isoimperatorin 4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one CHEMBL448060 68081 ZINC000000296185 11459 NPC88445 C16H14O4 270.09 1.5296 2.78 2.891 1 0 48.67 5 3 20 0 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3 IGWDEVSBEKYORK-UHFFFAOYSA-N CC(=CCOc1c2ccoc2cc2c1ccc(=O)o2)C NPC147957 Isoindigo (3E)-3-(2-oxo-1H-indol-3-ylidene)-1H-indol-2-one CHEMBL515155 5318575 UNPD180761 11460 NPC147957 C16H10N2O2 262.07 -0.0866 2.78 4.42 4 2 65.18 2 4 20 0 InChI=1S/C16H10N2O2/c19-15-13(9-5-1-3-7-11(9)17-15)14-10-6-2-4-8-12(10)18-16(14)20/h1-8H,(H,17,19)(H,18,20)/b14-13+ MLCPSWPIYHDOKG-BUHFOSPRSA-N OC1=Nc2c(/C/1=C/1\C(=Nc3c1cccc3)O)cccc2 NPC103342 Isokaempferide 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one CHEMBL165064 5280862 ZINC000005732268 40917 NPC103342 C16H12O6 300.06 -2.2764 2.56 1.807 2 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 VJJZJBUCDWKPLC-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC307050 Isolariciresinol (6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol CHEMBL399512 160521 ZINC000004104829 NPC307050 C20H24O6 360.16 -2.2141 3 1.061 2 4 99.38 11 3 26 0 InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1 OGFXBIXJCWAUCH-KPHUOKFYSA-N OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O NPC200694 Isolicoflavonol 3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one CHEMBL457679 5318585 ZINC000013130924 11487 NPC200694 C20H18O6 354.11 -0.4635 3 3.385 2 4 107.22 9 3 26 0 InChI=1S/C20H18O6/c1-10(2)3-4-11-7-12(5-6-14(11)22)20-19(25)18(24)17-15(23)8-13(21)9-16(17)26-20/h3,5-9,21-23,25H,4H2,1-2H3 PGCKDCPTJAQQSQ-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O)C NPC84479 Isolinderalactone (3aS,4R,8bR)-4-ethenyl-4,8-dimethyl-3-methylidene-5,8b-dihydro-3aH-furo[2,3-e][1]benzofuran-2-one CHEMBL1927943 5318587 ZINC000013532023 11491 NPC84479 C15H16O3 244.11 2.0283 2.78 2.549 2 0 39.44 3 3 18 0 InChI=1S/C15H16O3/c1-5-15(4)6-10-11(8(2)7-17-10)13-12(15)9(3)14(16)18-13/h5,7,12-13H,1,3,6H2,2,4H3/t12-,13-,15-/m0/s1 VXZIFOKTSURLNL-YDHLFZDLSA-N C=C[C@@]1(C)Cc2occ(c2[C@H]2[C@@H]1C(=C)C(=O)O2)C NPC19174 Isoliquiritigenin (E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL129795 638278 ZINC000003869608 40159 NPC19174 C15H12O4 256.07 -1.2836 2.67 2.764 1 3 77.76 6 2 19 0 InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ DXDRHHKMWQZJHT-FPYGCLRLSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O NPC259767 Isoliquiritin (E)-1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one CHEMBL599763 5318591 ZINC000033832004 11502 NPC259767 C21H22O9 418.13 -3.0305 2.78 1.656 6 6 156.91 12 3 30 1 InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1 YNWXJFQOCHMPCK-LXGDFETPSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC149368 Isoliquiritin Apioside (E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL599764 46232188 ZINC000049763092 NPC149368 C26H30O13 550.17 -4.4392 2.89 0.319 10 8 215.83 17 4 39 1 InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-5-1-13(2-6-15)3-8-17(30)16-7-4-14(29)9-18(16)31/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23-,24-,25-,26+/m1/s1 VMMVZVPAYFZNBM-SXSJKRSNSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO NPC86947 Isomagnolol 4-prop-2-enyl-2-(4-prop-2-enylphenoxy)phenol CHEMBL183320 159137 UNPD228518 NPC86947 C18H18O2 266.13 1.443 3.22 6.122 0 1 29.46 7 2 20 1 InChI=1S/C18H18O2/c1-3-5-14-7-10-16(11-8-14)20-18-13-15(6-4-2)9-12-17(18)19/h3-4,7-13,19H,1-2,5-6H2 ROPDWYIWHWKVLI-UHFFFAOYSA-N C=CCc1ccc(cc1)Oc1cc(CC=C)ccc1O NPC125365 Isomahubannolide-23 (3E,4R)-4-hydroxy-5-methylidene-3-octadecylideneoxolan-2-one CHEMBL1080352 46237230 UNPD166240 40077 NPC125365 C23H40O3 364.3 -4.082 3.66 9.216 3 1 46.53 18 1 26 2 InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22(24)20(2)26-23(21)25/h19,22,24H,2-18H2,1H3/b21-19+/t22-/m0/s1 SQZLNCJQWPKOOM-KGAYOUTBSA-N CCCCCCCCCCCCCCCCC/C=C\1/C(=O)OC(=C)[C@@H]1O NPC196137 Isomammeisin 5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenylchromen-2-one CHEMBL511810 5748555 UNPD127975 13461 NPC196137 C25H26O5 406.18 1.3751 3.66 6.53 2 2 83.83 12 3 30 1 InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)21-18(16-8-6-5-7-9-16)13-20(27)30-25(21)22(24(17)29)19(26)12-15(3)4/h5-10,13,15,28-29H,11-12H2,1-4H3 SBHOAZQBEGVQLJ-UHFFFAOYSA-N CC(CC(=O)c1c(O)c(CC=C(C)C)c(c2c1oc(=O)cc2c1ccccc1)O)C NPC240431 Isomyricitrin 5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one CHEMBL1221722 5318606 UNPD81033 39376 NPC240431 C21H20O13 480.09 -5.3524 2.34 -0.888 7 9 226.83 13 4 34 1 InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1 FOHXFLPXBUAOJM-LIBJPBHASA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC223008 Isoneorautenol CHEMBL1098729 821442 UNPD173637 NPC223008 C20H18O4 322.12 -0.2056 3.22 3.195 0 1 47.92 3 5 24 0 InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 WTKJOOHYNMPGLE-KXBFYZLASA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OC(C=C1)(C)C NPC330326 Isoniazid pyridine-4-carbohydrazide CHEMBL64 3767 NPC330326 C6H7N3O 137.06 -1.2303 1.68 -0.571 4 2 68.01 3 1 10 0 InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) QRXWMOHMRWLFEY-UHFFFAOYSA-N NNC(=O)c1ccncc1 NPC51809 Isoobtusilactone A (3E,4S)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one CHEMBL449423 6442493 ZINC000042889210 NPC51809 C19H32O3 308.24 -2.93 3.22 6.94 3 1 46.53 14 1 22 2 InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15+/t18-/m1/s1 FCLYKYQBTSMTJB-WBWKYDSYSA-N CCCCCCCCCCCCC/C=C\1/C(=O)OC(=C)[C@H]1O NPC53545 Isoorientin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one CHEMBL239559 114776 ZINC000004349262 32532 NPC53545 C21H20O11 448.1 -4.5805 2.56 -1.042 6 8 197.37 11 4 32 1 InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 ODBRNZZJSYPIDI-VJXVFPJBSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O NPC214030 Isopatriscabrol (4S,4aS,6S,7S,7aR)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one CHEMBL2152451 11019883 36490 NPC214030 C10H16O4 200.1 -0.9577 2.12 0.268 4 2 66.76 4 2 14 0 InChI=1S/C10H16O4/c1-5-6-3-8(11)10(2,13)7(6)4-14-9(5)12/h5-8,11,13H,3-4H2,1-2H3/t5-,6+,7-,8-,10-/m0/s1 RPOWAISXPHIEJS-QOSZEMKLSA-N O=C1OC[C@H]2[C@@H]([C@@H]1C)C[C@@H]([C@@]2(C)O)O NPC228435 Isophthalic Acid benzene-1,3-dicarboxylate;hydron CHEMBL1871181 23461093;8496 UNPD117900 NPC228435 C8H6O4 166.03 -0.4796 1.9 1.481 4 2 74.6 4 1 12 0 InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12) QQVIHTHCMHWDBS-UHFFFAOYSA-N OC(=O)c1cccc(c1)C(=O)O NPC239890 Isopicropodophyllone (5aS,8aR,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione CHEMBL1778160 11189106 ZINC000004104845 11589 NPC239890 C22H20O8 412.12 -1.0923 3 1.212 3 0 89.52 7 5 30 0 InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18-,19+/m1/s1 ISCQYPPCSYRZOT-ZNOIYHFQSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@H]2C(=O)c2c1cc1OCOc1c2 NPC173416 Isopiline (6aR)-2,3-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol CHEMBL508011 13891896 ZINC000014775234 11590 NPC173416 C18H19NO3 297.14 -0.7051 3 2.767 1 2 50.72 5 4 22 0 InChI=1S/C18H19NO3/c1-21-17-12-7-8-19-13-9-10-5-3-4-6-11(10)15(14(12)13)16(20)18(17)22-2/h3-6,13,19-20H,7-9H2,1-2H3/t13-/m1/s1 XLXSXOHBVGWKMT-CYBMUJFWSA-N COc1c(O)c2c3ccccc3C[C@@H]3c2c(c1OC)CCN3 NPC234536 Isopimpinellin 4,9-dimethoxyfuro[3,2-g]chromen-7-one CHEMBL140796 68079 ZINC000000314951 11598 NPC234536 C13H10O5 246.05 0.0123 2.34 1.246 1 0 57.9 4 3 18 0 InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 DFMAXQKDIGCMTL-UHFFFAOYSA-N COc1c2ccc(=O)oc2c(c2c1cco2)OC NPC299180 Isoplagiochin D CHEMBL515207 11732630 UNPD179898 11601 NPC299180 C28H24O4 424.17 -1.5916 4.1 6.913 0 4 80.92 4 4 32 1 InChI=1S/C28H24O4/c29-21-8-10-22-20(16-21)7-3-18-6-12-27(31)25(14-18)24-13-17(5-11-26(24)30)1-2-19-4-9-23(22)28(32)15-19/h4-6,8-16,29-32H,1-3,7H2 ZVVCUSDMHMVYJD-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(c(c1)c1cc(CCc3ccc2c(O)c3)ccc1O)O NPC163707 Isopropyl Alcohol propan-2-ol CHEMBL582 3776 UNPD133190 NPC163707 C3H8O 60.06 -0.4081 1.68 0.384 1 1 20.23 3 0 4 0 InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 KFZMGEQAYNKOFK-UHFFFAOYSA-N CC(O)C NPC266347 Isopropyl Isothiocyanate 2-isothiocyanatopropane CHEMBL2208211 75263 ZINC000001841344 11622 NPC266347 C4H7NS 101.03 0.2044 1.68 2.401 1 0 44.45 3 0 6 0 InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3 VHBFEIBMZHEWSX-UHFFFAOYSA-N CC(N=C=S)C NPC47363 Isopropyl Myristate propan-2-yl tetradecanoate CHEMBL207602 8042 39812 NPC47363 C17H34O2 270.26 -3.1208 3.11 7.636 2 0 26.3 17 0 19 2 InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3 AXISYYRBXTVTFY-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OC(C)C NPC287231 Isopropyl Palmitate propan-2-yl hexadecanoate CHEMBL139055 8907 33699 NPC287231 C19H38O2 298.29 -3.6968 3.33 8.774 2 0 26.3 19 0 21 2 InChI=1S/C19H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(20)21-18(2)3/h18H,4-17H2,1-3H3 XUGNVMKQXJXZCD-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC(C)C NPC135924 Isopropylbenzene cumene CHEMBL1398949 7406 UNPD43918 NPC135924 C9H12 120.09 0.5729 2.45 5.462 0 0 0 3 1 9 1 InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 RWGFKTVRMDUZSP-UHFFFAOYSA-N CC(c1ccccc1)C NPC179950 Isoquercetin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL250450 5280804 ZINC000004096845 37280 NPC179950 C21H20O12 464.1 -4.8921 2.45 -0.354 7 8 206.6 12 4 33 1 InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1 OVSQVDMCBVZWGM-QSOFNFLRSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC113836 Isoquercitin 2''-O-Gallate [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate CHEMBL459260 5480249 ZINC000042804266 NPC113836 C28H24O16 616.11 -5.9038 2.78 0.039 8 10 273.36 17 5 44 1 InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21-,23+,26-,28+/m1/s1 PXGWEUQZDRUMRE-KQOASZHBSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC88896 Isorawsonol 3-bromo-4-[[5-bromo-2-[(3-bromo-4-hydroxyphenyl)methyl]-3,4-dihydroxyphenyl]methyl]-6-[(3-bromo-4-hydroxyphenyl)methyl]-5-(hydroxymethyl)benzene-1,2-diol CHEMBL460227 10440299 UNPD94889 NPC88896 C28H22Br4O7 785.81 1.7133 3.33 5.558 1 7 141.61 18 4 39 2 InChI=1S/C28H22Br4O7/c29-19-7-12(1-3-22(19)34)5-15-14(10-21(31)27(38)25(15)36)9-16-18(11-33)17(26(37)28(39)24(16)32)6-13-2-4-23(35)20(30)8-13/h1-4,7-8,10,33-39H,5-6,9,11H2 KNBYXCNYWVPELL-UHFFFAOYSA-N OCc1c(Cc2cc(Br)c(c(c2Cc2ccc(c(c2)Br)O)O)O)c(Br)c(c(c1Cc1ccc(c(c1)Br)O)O)O NPC125062 Isorhamnetin 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one CHEMBL379064 5281654 UNPD60650 NPC125062 C16H12O7 316.06 -2.3927 2.45 1.471 2 4 116.45 7 3 23 0 InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 IZQSVPBOUDKVDZ-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O NPC225434 Isorhamnetin 3-Glucoside 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL234316 5318645 UNPD98058 37185 NPC225434 C22H22O12 478.11 -4.4836 2.56 -0.264 7 7 195.6 13 4 34 1 InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 CQLRUIIRRZYHHS-LFXZADKFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC223747 Isorhamnetin 3-O-Rhamnoside 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one CHEMBL485261 23634491 ZINC000040412761 11663 NPC223747 C22H22O11 462.12 -3.9836 2.67 0.439 6 6 175.37 12 4 33 1 InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-11(24)13(5-9)30-2/h3-8,16,18-19,22-26,28-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1 UXXAEVMOIUAYQT-UFGFRKJLSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC97380 Isorhynchophylline methyl (E)-2-[(3S,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate CHEMBL480521 3037048 ZINC000012412601 11677 NPC97380 C22H28N2O4 384.2 -0.8207 3.22 3.395 6 1 71.36 9 4 28 0 InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1 DAXYUDFNWXHGBE-VKCGGMIFSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@]12C(=Nc2c1cccc2)O)/C(=O)OC NPC127046 Isorosmanol CHEMBL494659 13820511 UNPD188384 NPC127046 C20H26O5 346.18 -0.7496 3.11 3.31 3 3 86.99 8 2 25 0 InChI=1S/C20H26O5/c1-9(2)10-8-11-12(14(22)13(10)21)20-7-5-6-19(3,4)17(20)15(23)16(11)25-18(20)24/h8-9,15-17,21-23H,5-7H2,1-4H3/t15-,16+,17-,20-/m0/s1 UXVPWKDITRJELA-CLWJZODNSA-N O[C@H]1[C@@H]2OC(=O)[C@]3([C@@H]1C(C)(C)CCC3)c1c2cc(C(C)C)c(c1O)O NPC127326 Isosafrole 5-[(E)-prop-1-enyl]-1,3-benzodioxole CHEMBL487603 637796 ZINC000000389532 28408 NPC127326 C10H10O2 162.07 0.6046 2.34 3.251 0 0 18.46 2 2 12 0 InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+ VHVOLFRBFDOUSH-NSCUHMNNSA-N C/C=C/c1ccc2c(c1)OCO2 NPC274784 Isosakutanetin (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one CHEMBL470266 160481 ZINC000002146973 NPC274784 C16H14O5 286.08 -1.4059 2.67 1.416 1 2 75.99 5 3 21 0 InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 HMUJXQRRKBLVOO-AWEZNQCLSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC301089 Isosalvianolic Acid C (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoyl]oxypropanoic acid CHEMBL464633 44566967 ZINC000040873155 26443 NPC301089 C26H20O10 492.11 -2.0523 3.22 3.108 4 6 173.98 13 4 36 1 InChI=1S/C26H20O10/c27-17-6-1-13(9-19(17)29)10-23(26(33)34)35-24(32)8-4-14-3-7-18(28)25-16(14)5-2-15-11-20(30)21(31)12-22(15)36-25/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1 AVGRZVZQTALJJF-VURDRKPISA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C=Cc1c(O2)cc(c(c1)O)O)O NPC94650 Isoscoparin F CHEMBL564818 25209066 UNPD125456 NPC94650 C22H32O6 392.22 -1.2953 3.22 2.058 6 3 104.06 9 4 28 0 InChI=1S/C22H32O6/c1-10-14-15(25)16(26)17-21(5)8-6-7-20(3,4)12(21)9-13(24)22(17,18(14)27)19(10)28-11(2)23/h12,14-19,25-27H,1,6-9H2,2-5H3/t12-,14-,15-,16+,17+,18-,19-,21-,22+/m1/s1 BCMXEXLNZDMRBV-CCFKJOQPSA-N CC(=O)O[C@@H]1C(=C)[C@H]2[C@H]([C@]31C(=O)C[C@H]1[C@@]([C@@H]3[C@H]([C@@H]2O)O)(C)CCCC1(C)C)O NPC29112 Isoscoparin I CHEMBL563174 25195036 UNPD139263 NPC29112 C20H28O5 348.19 -1.5217 3.11 0.516 5 3 94.83 6 4 25 0 InChI=1S/C20H28O5/c1-10-11-7-12(22)15-19(3)6-4-5-18(2,9-21)13(19)8-14(23)20(15,16(10)24)17(11)25/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3/t11-,12-,13+,14+,15-,17+,18+,19+,20+/m0/s1 UQAGZQADCUJYDW-YHWIGYDFSA-N O=C[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@@]13[C@H]2[C@@H](O)C[C@H]([C@H]3O)C(=C)C1=O)C NPC129004 Isoscoparin L CHEMBL560643 25195034 UNPD26136 NPC129004 C20H30O4 334.21 -0.6873 3.22 2.596 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-10-15-11(21)8-13-19(4)7-5-6-18(2,3)12(19)9-14(22)20(13,16(10)23)17(15)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12+,13-,14+,15+,17+,19+,20-/m0/s1 UWJKFPFMTSZKRY-ANQHUWQMSA-N O[C@H]1C[C@H]2[C@]3(C)CCCC([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1C(=C)C3=O)O)O)(C)C NPC139548 Isoscopoletin 6-hydroxy-7-methoxychromen-2-one CHEMBL390320 69894 ZINC000001845692 36265 NPC139548 C10H8O4 192.04 -0.2421 2.12 1.088 1 1 55.76 3 2 14 0 InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 SYTYLPHCLSSCOJ-UHFFFAOYSA-N COc1cc2oc(=O)ccc2cc1O NPC106510 Isosecotanapartholide (4S,5S)-5-[(3S)-3-hydroxy-2-methyl-5-oxocyclopenten-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one CHEMBL508537 13918473 UNPD55185 NPC106510 C15H18O5 278.12 0.0797 2.56 -0.563 5 1 80.67 7 2 20 0 InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h10-11,14,17H,2,4-6H2,1,3H3/t10-,11-,14-/m0/s1 XXYRTFCLQHKIDU-MJVIPROJSA-N CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1C1=C(C)[C@H](CC1=O)O NPC72787 Isosilybin A (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one CHEMBL592676 11059920 ZINC000017044430 NPC72787 C25H22O10 482.12 -3.3761 3.11 0.66 3 5 155.14 10 5 35 0 InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 FDQAOULAVFHKBX-HKTJVKLFSA-N OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O NPC58223 Isosilybin B (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one CHEMBL3542340 10885340 UNPD36425 NPC58223 C25H22O10 482.12 -3.3761 3.11 0.66 3 5 155.14 10 5 35 0 InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1 FDQAOULAVFHKBX-WAABAYLZSA-N OC[C@@H]1Oc2cc(ccc2O[C@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O NPC85078 Isosorbide Dinitrate [(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate CHEMBL6622 6883 36117 NPC85078 C6H8N2O8 236.03 -0.515 1.02 0.044 2 0 128.56 4 2 16 0 InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1 MOYKHGMNXAOIAT-JGWLITMVSA-N O=N(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2ON(=O)=O NPC112363 Isosorbide Mononitrate [(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate CHEMBL1311 27661 32937 NPC112363 C6H9NO6 191.04 -0.9611 1.35 -0.908 3 1 93.74 3 2 13 0 InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1 YWXYYJSYQOXTPL-SLPGGIOYSA-N O=N(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O NPC87113 Isostrebluslignanaldehyde (E)-3-[4-(2-hydroxy-4-prop-2-enylphenoxy)phenyl]prop-2-enal CHEMBL2346746 71580866 UNPD227504 NPC87113 C18H16O3 280.11 0.583 3.11 4.95 1 1 46.53 7 2 21 0 InChI=1S/C18H16O3/c1-2-4-15-8-11-18(17(20)13-15)21-16-9-6-14(7-10-16)5-3-12-19/h2-3,5-13,20H,1,4H2/b5-3+ OEMPNLUEIYKHQQ-HWKANZROSA-N C=CCc1ccc(c(c1)O)Oc1ccc(cc1)/C=C/C=O NPC183407 Isostrychnopentamine (2R,3R,12bS)-3-ethyl-11-[(2S)-1-methylpyrrolidin-2-yl]-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizin-10-ol CHEMBL496076 44559861 11720 NPC183407 C35H47N5O 553.38 -2.4643 4.65 5.067 5 3 57.77 8 8 41 1 InChI=1S/C35H47N5O/c1-4-21-20-40-17-14-26-24-11-12-31(41)32(28-10-7-15-38(28)2)35(24)37-34(26)30(40)19-22(21)18-29-33-25(13-16-39(29)3)23-8-5-6-9-27(23)36-33/h5-6,8-9,11-12,21-22,26,28-30,34,36-37,41H,4,7,10,13-20H2,1-3H3/t21-,22-,26?,28-,29-,30-,34?/m0/s1 MHIOYLXTHAIJLU-FVHQJPTNSA-N CC[C@H]1CN2CCC3C([C@@H]2C[C@@H]1C[C@@H]1N(C)CCc2c1[nH]c1c2cccc1)Nc1c3ccc(c1[C@@H]1CCCN1C)O NPC221095 Isotenuifolide (3E,4S)-3-heptacosylidene-4-hydroxy-5-methylideneoxolan-2-one CHEMBL1077858 44557420 UNPD195099 NPC221095 C32H58O3 490.44 -6.674 4.65 14.337 3 1 46.53 27 1 35 2 InChI=1S/C32H58O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-31(33)29(2)35-32(30)34/h28,31,33H,2-27H2,1H3/b30-28+/t31-/m1/s1 RXXMEENDMWGIGU-SZXJBNFZSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\1/C(=O)OC(=C)[C@H]1O NPC10908 Isotetrandrine CHEMBL504757 5351212 UNPD63459 11733 NPC10908 C38H42N2O6 622.3 0.274 4.76 6.098 2 0 61.86 10 6 46 1 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1 WVTKBKWTSCPRNU-IHLOFXLRSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C NPC251580 Isotrilobine CHEMBL503241 12310578 UNPD116704 NPC251580 C36H36N2O5 576.26 0.2235 4.65 6.078 2 0 52.63 6 7 43 1 InChI=1S/C36H36N2O5/c1-37-13-11-23-18-31-32-20-26(23)27(37)16-22-7-10-29(39-3)30(17-22)41-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(40-4)35(42-31)36(34)43-32/h5-10,17-20,27-28H,11-16H2,1-4H3/t27-,28-/m0/s1 SVMNNRZZJAFEJM-NSOVKSMOSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5[C@H](C2)N(C)CCc5cc4Oc1c(c3)OC NPC117237 Isovanillin 3-hydroxy-4-methoxybenzaldehyde CHEMBL275563 12127 ZINC000000164617 37142 NPC117237 C8H8O3 152.05 -0.7045 2.01 1.04 1 1 46.53 4 1 11 0 InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3 JVTZFYYHCGSXJV-UHFFFAOYSA-N O=Cc1ccc(c(c1)O)OC NPC289774 Isovitexin 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one CHEMBL465360 162350 ZINC000004095704 NPC289774 C21H20O10 432.11 -4.1202 2.67 -0.508 6 7 177.14 10 4 31 1 InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 MYXNWGACZJSMBT-VJXVFPJBSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O NPC473041 Isovoacangine CHEMBL360427 44393473 NPC473041 C22H28N2O3 368.21 -1.0545 3.33 3.286 4 1 54.56 7 3 27 0 InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-17(7-8-24(12-13)20(14)22)16-6-5-15(26-2)10-18(16)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1 FPUHKQMDWMVBRI-RUGRQLENSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)ccc(c2)OC NPC104406 Isowighteone 3-(2,2-dimethylchromen-6-yl)-7-hydroxychromen-4-one CHEMBL1271888 5316097 ZINC000013408703 NPC104406 C20H16O4 320.1 -0.2192 3.22 3.875 1 1 55.76 4 4 24 0 InChI=1S/C20H16O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)16-11-23-18-10-14(21)4-5-15(18)19(16)22/h3-11,21H,1-2H3 PWAACAMQKVIVPZ-UHFFFAOYSA-N Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C NPC326109 Isowighteone Hydrate 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one;hydrate CHEMBL1812593 56676507 NPC326109 C20H18O5.H2O 338.12 -0.1702 3.11 2.982 1 3 86.99 8 3 25 0 InChI=1S/C20H18O5.H2O/c1-11(2)3-4-13-7-12(5-6-16(13)22)15-10-25-18-9-14(21)8-17(23)19(18)20(15)24;/h3,5-10,21-23H,4H2,1-2H3;1H2 WFALQMZTKNBBMO-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)C.O NPC76338 Isoxanthohumol 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL492828 513197 NPC76338 C21H22O5 354.15 0.4715 3.22 2.886 1 2 75.99 9 3 26 0 InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3 YKGCBLWILMDSAV-UHFFFAOYSA-N COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1)O)CC=C(C)C NPC240084 Isoxanthopterin 2-amino-1,8-dihydropteridine-4,7-dione CHEMBL464251 10729 UNPD163603 NPC240084 C6H5N5O2 179.04 -1.1463 1.35 -0.848 6 4 114.48 2 2 13 0 InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) GLKCOBIIZKYKFN-UHFFFAOYSA-N Oc1cnc2c(n1)[nH]c(=N)nc2O NPC223356 Isoyuanhuadine CHEMBL2376818 73345818 NPC223356 C32H42O10 586.28 -0.6429 3.88 2.722 10 3 144.28 18 6 42 0 InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11-,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29?,30-,31+,32+/m1/s1 NHELFTYSELEEFD-COIZZEIWSA-N CCCCC/C=C\C=C\C12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C NPC115719 Isozedoarondiol (3S,3aS,8S,8aS)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one CHEMBL2332428 14632999 UNPD106344 11786 NPC115719 C15H24O3 252.17 0.7404 2.78 1.151 3 2 57.53 6 2 18 0 InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12-,14-,15-/m0/s1 TXIKNNOOLCGADE-JURCDPSOSA-N CC(=C1C[C@H]2[C@@H]([C@@](CC1=O)(C)O)CC[C@]2(C)O)C NPC116620 Ivalin (3aR,4aS,7S,8aR,9aR)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one CHEMBL1644108 65156 ZINC000004098132 NPC116620 C15H20O3 248.14 0.4564 2.78 1.807 3 1 46.53 2 3 18 0 InChI=1S/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m0/s1 OVIILQQKQPCQTF-GGAZOKNXSA-N O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1 NPC175293 Ivalin Acetate [(3aR,4aS,7S,8aR,9aR)-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl] acetate CHEMBL2380792 181263 UNPD100083 NPC175293 C17H22O4 290.15 0.8355 2.89 2.547 4 0 52.6 4 3 21 0 InChI=1S/C17H22O4/c1-9-5-12(20-11(3)18)7-17(4)8-15-13(6-14(9)17)10(2)16(19)21-15/h12-15H,1-2,5-8H2,3-4H3/t12-,13+,14-,15+,17+/m0/s1 QPWCHXDSBJOZCP-LVNYTYFRSA-N CC(=O)O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)C(=C)C(=O)O1 NPC476228 Ivhd-Valtrate [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate CHEMBL556679 45273108 NPC476228 C27H40O11 540.26 -0.2559 3.22 3.062 11 1 147.19 23 3 38 2 InChI=1S/C27H40O11/c1-14(2)8-20(29)37-22(16(5)6)24(31)33-11-18-12-34-25(38-21(30)9-15(3)4)23-26(18,32)10-19(36-17(7)28)27(23)13-35-27/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3/t19-,22?,23-,25-,26-,27+/m0/s1 QPMVBTMUWDUUTJ-KZYULCMASA-N CC(CC(=O)O[C@@H]1OC=C([C@@]2([C@H]1[C@@]1(CO1)[C@H](C2)OC(=O)C)O)COC(=O)C(C(C)C)OC(=O)CC(C)C)C NPC152042 Izalpinin 3,5-dihydroxy-7-methoxy-2-phenylchromen-4-one CHEMBL464966 5318691 ZINC000005732368 11803 NPC152042 C16H12O5 284.07 -1.4721 2.67 4.03 2 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-10-7-11(17)13-12(8-10)21-16(15(19)14(13)18)9-5-3-2-4-6-9/h2-8,17,19H,1H3 PVJNLMXWZXXHSZ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1 NPC200246 Jacareubin 5,9,10-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one CHEMBL1254294 5281644 ZINC000005963547 11805 NPC200246 C18H14O6 326.08 -0.891 2.78 1.48 1 3 96.22 5 4 24 0 InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3 UCLUVPCGXYTYEK-UHFFFAOYSA-N Oc1ccc2c(c1O)oc1c(c2=O)c(O)c2c(c1)OC(C=C2)(C)C NPC83508 Jaceosidine 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one CHEMBL487601 5379096 ZINC000014779854 23087 NPC83508 C17H14O7 330.07 -1.9881 2.56 0.679 1 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-13-5-8(3-4-9(13)18)12-6-10(19)15-14(24-12)7-11(20)17(23-2)16(15)21/h3-7,18,20-21H,1-2H3 GLAAQZFBFGEBPS-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O NPC60120 Jasmonic Acid 2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid CHEMBL449572 5281166 UNPD152425 33187 NPC60120 C12H18O3 210.13 -0.3357 2.45 1.818 3 1 54.37 7 1 15 0 InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1 ZNJFBWYDHIGLCU-HWKXXFMVSA-N CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O NPC329704 Jatamanvaltrate A [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-[(3-acetyloxy-3-methylbutanoyl)oxymethyl]-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate CHEMBL552776 42640645 NPC329704 C34H52O15 700.33 -0.1055 3.55 3.522 15 2 207.49 34 2 49 2 InChI=1S/C34H52O15/c1-18(2)11-25(37)47-28(20(5)6)30(40)43-15-23-16-44-31(48-26(38)12-19(3)4)29-33(23,41)13-24(46-21(7)35)34(29,42)17-45-27(39)14-32(9,10)49-22(8)36/h16,18-20,24,28-29,31,41-42H,11-15,17H2,1-10H3/t24-,28?,29-,31-,33-,34+/m0/s1 RSFLKWAAFPCZOO-YXIIQOEFSA-N CC(CC(=O)O[C@@H]1OC=C([C@@]2([C@H]1[C@@](O)(COC(=O)CC(OC(=O)C)(C)C)[C@H](C2)OC(=O)C)O)COC(=O)C(C(C)C)OC(=O)CC(C)C)C NPC27474 Jatamanvaltrate B [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-(3-methylbutanoyloxymethyl)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate CHEMBL554325 42640646 NPC27474 C32H50O13 642.33 -0.0455 3.55 4.114 13 2 181.19 31 2 45 2 InChI=1S/C32H50O13/c1-17(2)10-24(34)42-16-32(39)23(43-21(9)33)13-31(38)22(15-41-30(28(31)32)45-26(36)12-19(5)6)14-40-29(37)27(20(7)8)44-25(35)11-18(3)4/h15,17-20,23,27-28,30,38-39H,10-14,16H2,1-9H3/t23-,27?,28-,30-,31-,32+/m0/s1 ZWCCPUWSKJGJNH-ZTJXRXMQSA-N CC(CC(=O)OC[C@@]1(O)[C@@H](OC(=O)C)C[C@]2([C@@H]1[C@@H](OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)O)C NPC329997 Jatamanvaltrate D [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-4-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate CHEMBL553189 42640647 NPC329997 C34H46O14 678.29 -1.1135 3.66 5.128 13 3 201.42 29 3 48 3 InChI=1S/C34H46O14/c1-18(2)12-26(37)47-28(20(5)6)31(40)43-15-22-16-44-32(48-27(38)13-19(3)4)29-33(22,41)14-25(46-21(7)35)34(29,42)17-45-30(39)23-10-8-9-11-24(23)36/h8-11,16,18-20,25,28-29,32,36,41-42H,12-15,17H2,1-7H3/t25-,28?,29-,32-,33-,34+/m0/s1 UWCWLUDDBLLVGQ-MKIXRFLUSA-N CC(CC(=O)O[C@@H]1OC=C([C@@]2([C@H]1[C@@](O)(COC(=O)c1ccccc1O)[C@H](C2)OC(=O)C)O)COC(=O)C(C(C)C)OC(=O)CC(C)C)C NPC476320 Jatamanvaltrate E [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-7-(methoxymethyl)-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate CHEMBL564119 42638122 NPC476320 C28H44O12 572.28 -0.6139 3.22 2.563 12 2 164.12 27 2 40 2 InChI=1S/C28H44O12/c1-15(2)9-21(30)39-23(17(5)6)25(32)36-12-19-13-37-26(40-22(31)10-16(3)4)24-27(19,33)11-20(38-18(7)29)28(24,34)14-35-8/h13,15-17,20,23-24,26,33-34H,9-12,14H2,1-8H3/t20-,23?,24-,26-,27-,28+/m0/s1 IXNNZGPEYDVEBJ-YEPWGQAWSA-N COC[C@@]1(O)[C@@H](OC(=O)C)C[C@]2([C@@H]1[C@@H](OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)O NPC170527 Jatamanvaltrate F [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-acetyloxy-3-methylbutanoate CHEMBL540155 42640469 UNPD115671 NPC170527 C29H44O12 584.28 0.2807 3.33 3.585 12 1 160.96 27 2 41 2 InChI=1S/C29H44O12/c1-16(2)9-23(32)36-13-20-14-37-27(40-24(33)10-17(3)4)26-21(20)11-22(39-18(5)30)29(26,35)15-38-25(34)12-28(7,8)41-19(6)31/h14,16-17,21-22,26-27,35H,9-13,15H2,1-8H3/t21-,22+,26-,27+,29-/m1/s1 QZOHYBQLEGSTNQ-JQNTVMKESA-N CC(CC(=O)O[C@@H]1OC=C([C@@H]2[C@H]1[C@@](O)(COC(=O)CC(OC(=O)C)(C)C)[C@H](C2)OC(=O)C)COC(=O)CC(C)C)C NPC6765 Jatamanvaltrate G [(1S,4aS,6S,7R,7aS)-7-(acetyloxymethyl)-6,7-dihydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate CHEMBL559514 42638123 UNPD2423 NPC6765 C22H34O9 442.22 -0.6362 2.89 2.536 9 2 128.59 19 2 31 1 InChI=1S/C22H34O9/c1-12(2)6-18(25)28-9-15-10-29-21(31-19(26)7-13(3)4)20-16(15)8-17(24)22(20,27)11-30-14(5)23/h10,12-13,16-17,20-21,24,27H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1 XMMXYMRDMCRIGT-PNBTUHDLSA-N CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]2(O)COC(=O)C)O)OC(=O)CC(C)C)C NPC93869 Jatamanvaltrate H [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate CHEMBL559515 42640470 UNPD35021 NPC93869 C22H34O9 442.22 -0.6362 2.89 2.107 9 2 128.59 19 2 31 1 InChI=1S/C22H34O9/c1-12(2)6-18(25)28-9-15-10-29-21(31-19(26)7-13(3)4)20-16(15)8-17(30-14(5)24)22(20,27)11-23/h10,12-13,16-17,20-21,23,27H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1 GGDYOYOEMNQXNC-PNBTUHDLSA-N OC[C@@]1(O)[C@@H](OC(=O)C)C[C@H]2[C@@H]1[C@@H](OC=C2COC(=O)CC(C)C)OC(=O)CC(C)C NPC189631 Jatamanvaltrate I [(1S,6S,7R,7aS)-6-acetyloxy-7-hydroxy-1-(3-methylbutanoyloxy)-4-(3-methylbutanoyloxymethyl)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate CHEMBL551298 42638124 UNPD141494 NPC189631 C29H36O11 560.23 -0.6764 3.44 5.122 10 2 154.89 22 3 40 2 InChI=1S/C29H36O11/c1-16(2)10-24(32)36-13-19-14-37-28(40-25(33)11-17(3)4)26-21(19)12-23(39-18(5)30)29(26,35)15-38-27(34)20-8-6-7-9-22(20)31/h6-9,12,14,16-17,23,26,28,31,35H,10-11,13,15H2,1-5H3/t23-,26+,28-,29+/m0/s1 IUCHWPNAQOIPNG-IPGTZRFSSA-N CC(CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@]([C@@H]12)(O)COC(=O)c1ccccc1O)OC(=O)C)COC(=O)CC(C)C)C NPC20673 Jatamanvaltrate J [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-6,7-dihydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-7-yl]methyl 3-methylbutanoate CHEMBL560617 42638125 UNPD164220 NPC20673 C22H32O9 440.2 -0.5853 2.89 2.467 9 2 128.59 19 2 31 1 InChI=1S/C22H32O9/c1-12(2)6-18(25)30-11-22(27)17(24)8-16-15(9-28-14(5)23)10-29-21(20(16)22)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,24,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 OEAZFPVJNXNHSX-KVJIRVJXSA-N CC(CC(=O)OC[C@@]1(O)[C@@H](O)C=C2[C@@H]1[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C)C NPC244878 Jatamanvaltrate K [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-7-hydroxy-7-(hydroxymethyl)-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate CHEMBL551356 42640471 UNPD1550 NPC244878 C22H32O9 440.2 -0.5853 2.89 2.038 9 2 128.59 19 2 31 1 InChI=1S/C22H32O9/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,23,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 BKKCPVJHKOCEPK-KVJIRVJXSA-N OC[C@@]1(O)[C@@H](OC(=O)CC(C)C)C=C2[C@@H]1[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C NPC329834 Jatamanvaltrate L [(1S,4aR,6S,7R,7aS)-4a,6-dihydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate CHEMBL551501 42638126 NPC329834 C25H38O10 498.25 -0.635 3.11 2.322 10 2 141.12 21 3 35 1 InChI=1S/C25H38O10/c1-13(2)7-18(27)34-20(15(5)6)22(29)31-10-16-11-32-23(35-19(28)8-14(3)4)21-24(16,30)9-17(26)25(21)12-33-25/h11,13-15,17,20-21,23,26,30H,7-10,12H2,1-6H3/t17-,20?,21-,23-,24-,25+/m0/s1 ZLGMGWPIAQVIEN-PDQNLLLBSA-N CC(CC(=O)O[C@@H]1OC=C([C@@]2([C@H]1[C@@]1(CO1)[C@H](C2)O)O)COC(=O)C(C(C)C)OC(=O)CC(C)C)C NPC284063 Jatamanvaltrate M [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4-(ethoxymethyl)-4a-hydroxyspiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-1-yl] 3-methylbutanoate CHEMBL563802 42640644 UNPD42221 NPC284063 C19H28O8 384.18 -0.8986 2.67 1.05 8 1 103.82 14 3 27 0 InChI=1S/C19H28O8/c1-5-23-8-13-9-24-17(27-15(21)6-11(2)3)16-18(13,22)7-14(26-12(4)20)19(16)10-25-19/h9,11,14,16-17,22H,5-8,10H2,1-4H3/t14-,16-,17-,18-,19+/m0/s1 HXMXOBXOPPGJHP-XFUTXVRSSA-N CCOCC1=CO[C@H]([C@H]2[C@]1(O)C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C NPC13826 Jatrorrhizine 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol CHEMBL251055 72323 ZINC000000338122 33563 NPC13826 C20H19NO4 338.14 -1.5606 3.11 1.039 2 1 49.2 6 4 25 0 InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 MXTLAHSTUOXGQF-UHFFFAOYSA-O COC1=CC2=c3cc4ccc(c(c4c[n+]3CCC2=CC1=O)OC)OC NPC196026 Jatrorrhizine Chloride 2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-3-one;hydrochloride CHEMBL274346 71730841;371256 NPC196026 C20H19NO4.ClH 337.13 -0.1035 3.11 1.92 3 0 48 6 4 25 0 InChI=1S/C20H19NO4.ClH/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H JKMUUZMCSNHBAX-UHFFFAOYSA-N COC1=CC2=c3cc4ccc(c(c4cn3CCC2=CC1=O)OC)OC.Cl NPC88864 Javanicin 5,8-dihydroxy-2-methoxy-6-methyl-7-(2-oxopropyl)naphthalene-1,4-dione CHEMBL1224810 10149 UNPD84838 11849 NPC88864 C15H14O6 290.08 -1.1628 2.45 -0.542 4 2 100.9 8 2 21 0 InChI=1S/C15H14O6/c1-6(16)4-8-7(2)13(18)11-9(17)5-10(21-3)15(20)12(11)14(8)19/h5,18-19H,4H2,1-3H3 UHPMCKVQTMMPCG-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)c(O)c(c(c2O)C)CC(=O)C NPC146432 Javanicolide E CHEMBL2037041 70686049 UNPD150592 NPC146432 C26H34O11 522.21 -1.1323 3.11 0.78 11 3 165.89 13 5 37 1 InChI=1S/C26H34O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,11-12,14,16-21,29-31H,7-9H2,1-5H3/t11-,12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 BVRDRHRMMWTKQW-VXNVDJCPSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)[C@@H]([C@H]2C)O NPC96010 Jervine (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one CHEMBL186779 10098 ZINC000004098876 NPC96010 C27H39NO3 425.29 -0.0124 3.99 1.88 4 2 58.56 5 6 31 0 InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 CLEXYFLHGFJONT-DNMILWOZSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C(=O)C2=C(C)[C@]4(CC[C@@H]32)O[C@H]2[C@H]([C@H]4C)NC[C@H](C2)C)C1)C NPC20757 Jezonocinol A (2R,3S,8R,9R)-2,8-bis(3,4-dihydroxyphenyl)-9-(3,5-dihydroxyphenyl)-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromene-3,5-diol CHEMBL403352 23634533 UNPD116525 NPC20757 C29H24O10 532.14 -4.2103 3.55 1.8 1 8 180.3 11 6 39 1 InChI=1S/C29H24O10/c30-15-5-14(6-16(31)9-15)25-26-24(38-28(25)13-2-4-19(33)22(36)8-13)11-20(34)17-10-23(37)27(39-29(17)26)12-1-3-18(32)21(35)7-12/h1-9,11,23,25,27-28,30-37H,10H2/t23-,25+,27+,28-/m0/s1 BCIBEYSHPVFKBY-KCPWBINCSA-N Oc1cc(O)cc(c1)[C@@H]1c2c(O[C@H]1c1ccc(c(c1)O)O)cc(c1c2O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O)O NPC227516 Jezonocinol B (2R,3S,8S,9S)-2,8-bis(3,4-dihydroxyphenyl)-9-(3,5-dihydroxyphenyl)-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromene-3,5-diol CHEMBL253154 23634534 UNPD58591 NPC227516 C29H24O10 532.14 -4.2103 3.55 1.8 1 8 180.3 11 6 39 1 InChI=1S/C29H24O10/c30-15-5-14(6-16(31)9-15)25-26-24(38-28(25)13-2-4-19(33)22(36)8-13)11-20(34)17-10-23(37)27(39-29(17)26)12-1-3-18(32)21(35)7-12/h1-9,11,23,25,27-28,30-37H,10H2/t23-,25-,27+,28+/m0/s1 BCIBEYSHPVFKBY-FRRISVFZSA-N Oc1cc(O)cc(c1)[C@H]1c2c(O[C@@H]1c1ccc(c(c1)O)O)cc(c1c2O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O)O NPC252292 Jionoside D [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL555710 9895632 UNPD120706 NPC252292 C30H38O15 638.22 -3.8893 3.11 -0.112 11 8 234.29 22 4 45 3 InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-4-7-20(40-2)19(34)12-16)43-21(13-31)27(28)44-22(35)8-5-15-3-6-17(32)18(33)11-15/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1 WKQLGHCWJNLUKK-CPPDSBOHSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC202824 Jolkinoate A CHEMBL2315611 53355694 UNPD201374 NPC202824 C24H34O5 402.24 2.0236 3.55 4.788 5 0 69.67 11 3 29 0 InChI=1S/C24H34O5/c1-13-8-9-18-19(23(18,6)7)11-14(2)22(27)24(29-17(5)26)12-15(3)21(20(24)10-13)28-16(4)25/h10-11,15,18-21H,8-9,12H2,1-7H3/b13-10+,14-11+/t15-,18-,19+,20-,21-,24+/m0/s1 NGGOVTJUPVNNNR-CLHRSZSESA-N CC(=O)O[C@]12C[C@@H]([C@@H]([C@@H]1/C=C(\C)/CC[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)OC(=O)C)C NPC37968 Jolkinol B CHEMBL489265 44588921 UNPD197799 NPC37968 C29H36O5 464.26 1.2248 4.1 7.232 5 1 76.13 10 5 34 1 InChI=1S/C29H36O5/c1-17-15-21-20(27(21,3)4)13-14-28(5)26(34-28)23-24(31)18(2)16-29(23,25(17)32)33-22(30)12-11-19-9-7-6-8-10-19/h6-12,15,18,20-21,23-24,26,31H,13-14,16H2,1-5H3/b12-11+,17-15+/t18-,20-,21+,23+,24-,26+,28+,29+/m0/s1 OMBNGHNNZSKBRK-XMILKHFNSA-N O=C(O[C@@]12C[C@@H]([C@@H]([C@@H]2[C@H]2O[C@]2(C)CC[C@H]2[C@@H](/C=C(/C1=O)\C)C2(C)C)O)C)/C=C/c1ccccc1 NPC87090 Jolkinol D CHEMBL2315610 71719801 UNPD169377 NPC87090 C22H32O4 360.23 1.6445 3.44 4.048 4 1 63.6 9 3 26 0 InChI=1S/C22H32O4/c1-12-7-8-16-17(21(16,5)6)10-13(2)20(25)22(26-15(4)23)11-14(3)19(24)18(22)9-12/h9-10,14,16-19,24H,7-8,11H2,1-6H3/b12-9+,13-10+/t14-,16-,17+,18-,19-,22+/m0/s1 VOSTXBQUXUOFQQ-FTKVYYONSA-N C/C/1=C\[C@H]2[C@@H](O)[C@H](C[C@]2(OC(=O)C)C(=O)/C(=C/[C@@H]2[C@H](CC1)C2(C)C)/C)C NPC165608 Jolkinolide B CHEMBL404387 161954 ZINC000005766692 NPC165608 C20H26O4 330.18 1.3228 3.22 4.299 4 0 51.36 4 6 24 0 InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1 SOVOCMGDFRGRKF-MCDHERAVSA-N O=C1O[C@@]23C(=C1C)[C@H]1O[C@]41[C@@H]([C@H]3O2)[C@]1(C)CCCC([C@H]1CC4)(C)C NPC32203 Juarezic Acid (2E,4E)-5-phenylpenta-2,4-dienoic acid CHEMBL1095566 1549512 UNPD160892 NPC32203 C11H10O2 174.07 0.5891 2.45 4.598 2 1 37.3 4 1 13 0 InChI=1S/C11H10O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-9H,(H,12,13)/b8-4+,9-5+ FEIQOMCWGDNMHM-KBXRYBNXSA-N OC(=O)/C=C/C=C/c1ccccc1 NPC288084 Juglanin 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL469440 5318717 ZINC000033832091 27474 NPC288084 C20H18O10 418.09 -3.9211 2.56 0.423 6 6 166.14 10 4 30 1 InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15-,17+,20-/m0/s1 POQICXMTUPVZMX-UXYNSRGZSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC108288 Juglone 5-hydroxynaphthalene-1,4-dione CHEMBL43612 3806 UNPD173217 11900 NPC108288 C10H6O3 174.03 -0.7335 2.23 0.575 2 1 54.37 1 2 13 0 InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H KQPYUDDGWXQXHS-UHFFFAOYSA-N O=C1C=CC(=O)c2c1c(O)ccc2 NPC265699 Julibroside Iii [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL452115 20056072 UNPD91095 30397 NPC265699 C104H165NO48 2196.05 -7.2053 7.51 0.428 49 25 753.92 79 14 153 3 InChI=1S/C104H165NO48/c1-19-99(14,152-92-77(128)69(120)61(112)43(5)136-92)30-22-24-42(4)86(132)146-80-45(7)139-93(78(129)73(80)124)153-100(15,20-2)29-21-23-41(3)85(131)144-59-35-104(96(133)151-95-84(72(123)65(116)52(37-107)142-95)150-91-79(130)82(148-90-76(127)70(121)64(115)51(36-106)140-90)81(46(8)138-91)147-89-75(126)66(117)53(38-108)141-89)49(33-97(59,10)11)48-25-26-56-101(16)31-28-58(98(12,13)55(101)27-32-102(56,17)103(48,18)34-57(104)111)145-87-60(105-47(9)109)68(119)67(118)54(143-87)40-135-94-83(71(122)62(113)44(6)137-94)149-88-74(125)63(114)50(110)39-134-88/h19-20,23-25,43-46,49-84,87-95,106-108,110-130H,1-2,21-22,26-40H2,3-18H3,(H,105,109)/b41-23+,42-24+/t43-,44-,45-,46+,49+,50-,51-,52-,53+,54-,55+,56-,57-,58+,59+,60-,61-,62+,63+,64-,65-,66+,67-,68-,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83-,84-,87+,88+,89+,90+,91+,92+,93+,94-,95+,99-,100-,101+,102-,103-,104-/m1/s1 SQDOTVKCGLZBJK-QAWAJVGUSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)(C=C)C)/C)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2N=C(O)C)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO NPC100612 Julibroside J29 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E,6R)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL430035 44448243 NPC100612 C88H141NO43 1899.89 -9.2455 6.3 -1.608 44 24 688.93 66 13 132 3 InChI=1S/C88H141NO43/c1-14-84(10,132-78-66(112)59(105)51(97)33(2)118-78)21-15-16-37(27-90)72(114)125-49-26-88(81(115)131-80-71(62(108)55(101)42(29-92)123-80)130-77-67(113)69(128-76-65(111)60(106)54(100)41(28-91)121-76)68(35(4)120-77)127-75-64(110)56(102)43(30-93)122-75)39(24-82(49,6)7)38-17-18-46-85(11)22-20-48(83(8,9)45(85)19-23-86(46,12)87(38,13)25-47(88)96)126-73-50(89-36(5)94)58(104)57(103)44(124-73)32-117-79-70(61(107)52(98)34(3)119-79)129-74-63(109)53(99)40(95)31-116-74/h14,16-17,33-35,39-71,73-80,90-93,95-113H,1,15,18-32H2,2-13H3,(H,89,94)/b37-16+/t33-,34-,35+,39+,40-,41-,42-,43+,44-,45+,46-,47-,48+,49+,50-,51-,52+,53+,54-,55-,56+,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67-,68+,69+,70-,71-,73+,74+,75+,76+,77+,78+,79-,80+,84+,85+,86-,87-,88-/m1/s1 CPYYSAAISPCOSH-QRROOZJYSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/CO)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2N=C(O)C)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO NPC239113 Justicidin A 9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one CHEMBL508532 159982 ZINC000001531914 11976 NPC239113 C22H18O7 394.11 -0.5376 3.11 2.536 2 0 72.45 7 5 29 0 InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3 ANFSXHKDCKWWDB-UHFFFAOYSA-N COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)OC NPC65784 Justicidin B 4-(1,3-benzodioxol-5-yl)-6,7-dimethoxybenzo[f][1]benzofuran-3-one CHEMBL149056 44365806 11975 NPC65784 C21H16O6 364.09 -1.026 3.11 2.463 1 0 63.22 5 5 27 0 InChI=1S/C21H16O6/c1-23-16-6-12-7-19-21(14(22)9-25-19)20(13(12)8-17(16)24-2)11-3-4-15-18(5-11)27-10-26-15/h3-8H,9-10H2,1-2H3 VKHANCMHYATJMZ-UHFFFAOYSA-N COc1cc2c(cc1OC)cc1c(c2c2ccc3c(c2)OCO3)C(=O)CO1 NPC24193 Justicidin-E 5-(1,3-benzodioxol-5-yl)-6H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL304236 363128 ZINC000000005988 NPC24193 C20H12O6 348.06 -0.6849 3 2.907 2 0 63.22 1 6 26 0 InChI=1S/C20H12O6/c21-20-13-3-11-5-17-18(26-9-25-17)6-12(11)19(14(13)7-22-20)10-1-2-15-16(4-10)24-8-23-15/h1-6H,7-9H2 VSMWRDYVLPCABE-UHFFFAOYSA-N O=C1OCc2c1cc1cc3OCOc3cc1c2c1ccc2c(c1)OCO2 NPC97913 Kadsuracoccinic Acid A (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid CHEMBL515069 24850148 UNPD169292 NPC97913 C30H44O4 468.32 4.5065 4.32 7.909 4 2 74.6 16 3 34 1 InChI=1S/C30H44O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,22,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-,23-20-/t22-,25+,28-,29+,30-/m0/s1 QOIBKZDJHBYYMX-AVNVPESYSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@H]2C1=CC[C@]1([C@@]2(C)CC/C/1=C(/CC/C=C(\C(=O)O)/C)\C)C)C(=C)C NPC191231 Kadsuralignan H (6R,7R,8R)-2,3-dimethoxy-8-(7-methoxy-1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-1-ol CHEMBL250065 24762749 UNPD66448 NPC191231 C22H26O6 386.17 -0.3319 3.22 3.938 0 1 66.38 10 4 28 0 InChI=1S/C22H26O6/c1-11-6-13-7-16(25-4)22(26-5)20(23)19(13)18(12(11)2)14-8-15(24-3)21-17(9-14)27-10-28-21/h7-9,11-12,18,23H,6,10H2,1-5H3/t11-,12-,18-/m1/s1 HAPHUWWEOOCTDA-SEDUGSJDSA-N COc1c(OC)cc2c(c1O)[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]([C@@H](C2)C)C NPC473425 Kadsuralignan J CHEMBL428232 24762750 NPC473425 C27H34O8 486.23 -0.4138 3.55 3.945 2 1 92.68 15 4 35 0 InChI=1S/C27H34O8/c1-8-13(2)27(29)35-26-20-16(10-18(30-5)23(26)31-6)9-14(3)15(4)22(28)17-11-19-24(34-12-33-19)25(32-7)21(17)20/h10-11,13-15,22,28H,8-9,12H2,1-7H3/t13?,14-,15-,22-/m1/s1 RMXHLDWUDHWRRF-HCARGWMASA-N CCC(C(=O)Oc1c(OC)c(OC)cc2c1c1c(cc3c(c1OC)OCO3)[C@@H]([C@@H]([C@@H](C2)C)C)O)C NPC256776 Kadsuranin CHEMBL513752 174277 ZINC000001531882 NPC256776 C23H28O6 400.19 0.3993 3.33 4.483 0 0 55.38 10 4 29 0 InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1 RTZKSTLPRTWFEV-QWHCGFSZSA-N COc1cc2C[C@H](C)[C@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 NPC280399 Kadsurenone (2S,3R,3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one CHEMBL296958 122159 ZINC000004098814 NPC280399 C21H24O5 356.16 0.44 3.22 3.065 3 0 53.99 10 3 26 0 InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21+/m1/s1 VDYACOATPFOZIO-UBWHGVKJSA-N C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC NPC241838 Kaempferide 3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL40919 5281666 ZINC000006411540 39288 NPC241838 C16H12O6 300.06 -1.9324 2.56 2.434 2 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 SQFSKOYWJBQGKQ-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O NPC116775 Kaempferol 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL150 5280863 UNPD161634 37149 NPC116775 C15H10O6 286.05 -2.3409 2.45 1.915 2 4 107.22 5 3 21 0 InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O NPC297987 Kaempferol 3,7-Di-O-Beta-D-Glucopyranoside 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one CHEMBL2206209 6325460 UNPD195730 39319 NPC297987 C27H30O16 610.15 -6.1787 2.67 -0.928 12 10 265.52 17 5 43 2 InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 XFFQVRFGLSBFON-DEFKTLOSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC217822 Kaempferol 3-O-Alpha-L-(2''-E-P-Coumaroyl-3''-Z-P-Coumaroyl)Rhamnoside [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1075911 44612901 UNPD127031 NPC217822 C39H32O14 724.18 -3.3918 4.21 5.437 8 6 218.74 18 6 53 3 InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6-,17-7+/t20-,33-,36+,38+,39-/m0/s1 HKZIBACORRUGAC-DJVSQZLHSA-N Oc1ccc(cc1)/C=C\C(=O)O[C@H]1[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC11847 Kaempferol 3-O-Alpha-L-(2''-Z-P-Coumaroyl-3''-E-P-Coumaroyl)Rhamnoside [(2S,3R,4R,5S,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6-methyloxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL1080027 44612902 UNPD55607 NPC11847 C39H32O14 724.18 -3.3918 4.21 5.437 8 6 218.74 18 6 53 3 InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/b16-6+,17-7-/t20-,33-,36+,38+,39-/m0/s1 HKZIBACORRUGAC-SYXHEPFYSA-N Oc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](OC(=O)/C=C\c2ccc(cc2)O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC189564 Kaempferol 3-O-Beta-D-Glucopyranosyl(1->3)-Alpha-L-Rhamnopyranosyl(1->6)-Beta-D-Galactopyranoside 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL1957045 20055968 UNPD66193 NPC189564 C33H40O20 756.21 -7.4256 2.89 -2.62 16 12 324.44 22 6 53 2 InChI=1S/C33H40O20/c1-10-19(38)29(52-32-25(44)23(42)20(39)16(8-34)50-32)27(46)31(48-10)47-9-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-14(37)6-13(36)7-15(18)49-28(30)11-2-4-12(35)5-3-11/h2-7,10,16-17,19-21,23-27,29,31-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 MFIXKYXSBNIMPX-CHLFRWFTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(cc4)O)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC470405 Kaempferol 3-O-Beta-Galactopyranosyl-(1->2)-Beta-Xylopyranoside 3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL2023573 70683523 NPC470405 C26H28O15 580.14 -5.668 2.67 -1.114 11 9 245.29 15 5 41 2 InChI=1S/C26H28O15/c27-7-15-18(33)20(35)21(36)25(39-15)41-24-17(32)13(31)8-37-26(24)40-23-19(34)16-12(30)5-11(29)6-14(16)38-22(23)9-1-3-10(28)4-2-9/h1-6,13,15,17-18,20-21,24-33,35-36H,7-8H2/t13-,15-,17+,18+,20+,21-,24-,25+,26+/m1/s1 LXNUZEDYQFEXEG-IHPAPMAYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O NPC135391 Kaempferol 3-O-D-Galactoside 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL2297279 5488283 25573 NPC135391 C21H20O11 448.1 -4.4318 2.56 0.18 7 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21?/m1/s1 JPUKWEQWGBDDQB-HBDJNLTOSA-N OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O NPC203500 Kaempferol 7-O-Beta-D-Glucopyranoside 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL469441 10095180 ZINC000031155604 39320 NPC203500 C21H20O11 448.1 -4.0878 2.56 0.807 7 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1 YPWHZCPMOQGCDQ-HMGRVEAOSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC474037 Kaempferol Tetraacetate [4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenyl] acetate CHEMBL458917 14130926 NPC474037 C23H18O10 454.09 -1.1685 2.89 3.897 6 0 131.5 13 3 33 0 InChI=1S/C23H18O10/c1-11(24)29-16-7-5-15(6-8-16)22-23(32-14(4)27)21(28)20-18(31-13(3)26)9-17(30-12(2)25)10-19(20)33-22/h5-10H,1-4H3 UXAYHERJWMTSFV-UHFFFAOYSA-N CC(=O)Oc1ccc(cc1)c1oc2cc(OC(=O)C)cc(c2c(=O)c1OC(=O)C)OC(=O)C NPC85751 Kaempferol-3-Beta-D-(6-O-Cis-P-Coumaroyl)Glucopyranoside [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL499705 10175330 ZINC000049888963 35893 NPC85751 C30H26O13 594.14 -4.1618 3.33 2.457 8 7 212.67 15 5 43 1 InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3-/t21-,24-,26+,27-,30+/m1/s1 DVGGLGXQSFURLP-PYFXTMFGSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C\c1ccc(cc1)O NPC104677 Kaempferol-3-O-(2,3,4-Tri-O-Acetyl-Alpha-L-Rhamnopyranoside) [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-methyloxan-3-yl] acetate CHEMBL519761 11364979 UNPD182524 NPC104677 C27H26O13 558.14 -2.7945 3 2.245 9 3 184.35 16 4 40 0 InChI=1S/C27H26O13/c1-11-22(36-12(2)28)25(37-13(3)29)26(38-14(4)30)27(35-11)40-24-21(34)20-18(33)9-17(32)10-19(20)39-23(24)15-5-7-16(31)8-6-15/h5-11,22,25-27,31-33H,1-4H3/t11-,22-,25+,26+,27-/m0/s1 OFWDHNGVKNRLFY-LHZKXVGGSA-N CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC259957 Kaempferol-3-O-(2,4-Di-O-Acetyl-Alpha-L-Rhamnopyranoside) [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate CHEMBL471074 14825858 ZINC000044417809 NPC259957 C25H24O12 516.13 -3.1736 2.89 1.505 8 4 178.28 14 4 37 0 InChI=1S/C25H24O12/c1-10-21(34-11(2)26)20(32)24(35-12(3)27)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24+,25-/m0/s1 VWQNZPASHLNLEM-WKSZPJAWSA-N CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)OC(=O)C)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC218161 Kaempferol-3-O-(2'',6''-Di-E-P-Coumaroyl)-Beta-Glucopyranoside [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3628129 10439991 ZINC000095912577 NPC218161 C39H32O15 740.17 -3.8918 4.1 4.734 9 7 238.97 19 6 54 2 InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-33(47)35(49)38(53-31(46)16-6-21-3-11-24(41)12-4-21)39(52-29)54-37-34(48)32-27(44)17-26(43)18-28(32)51-36(37)22-7-13-25(42)14-8-22/h1-18,29,33,35,38-44,47,49H,19H2/b15-5+,16-6+/t29-,33-,35+,38-,39+/m1/s1 YXXQUJGFZPLXJV-AIBWQOBZSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O NPC92815 Kaempferol-3-O-(3'',4\\"-Diacetyl-2\\",6\\"-Di-E-P-Coumaroyl)-Glucoside [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3628130 10328097 UNPD106863 NPC92815 C43H36O17 824.2 -3.1336 4.32 5.785 11 5 251.11 23 6 60 3 InChI=1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8+/t33-,39-,41+,42-,43+/m1/s1 IFLHDGGEJKVLAF-FEMPFSAESA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O NPC214621 Kaempferol-3-O-(6''-Caffeoglucoside) [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL2071308 15516397 ZINC000059186696 NPC214621 C30H26O14 610.13 -4.6221 3.22 1.712 8 8 232.9 16 5 44 1 InChI=1S/C30H26O14/c31-15-5-3-14(4-6-15)28-29(25(38)23-19(35)10-16(32)11-20(23)42-28)44-30-27(40)26(39)24(37)21(43-30)12-41-22(36)8-2-13-1-7-17(33)18(34)9-13/h1-11,21,24,26-27,30-35,37,39-40H,12H2/b8-2+/t21-,24-,26+,27-,30+/m1/s1 GZORMMCZSCNNCI-QPFSIERHSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(c(c1)O)O NPC41121 Kaempferol-3-O-Rhamnoside 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one CHEMBL515798 5318763 ZINC000002008803 NPC41121 C21H20O10 432.11 -3.9318 2.67 0.883 6 6 166.14 10 4 31 1 InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m1/s1 SOSLMHZOJATCCP-QBWVUYDZSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O NPC69374 Kainic Acid (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidin-1-ium-2-carboxylate CHEMBL275040 44338126;10255 ZINC000003995575 NPC69374 C10H15NO4 213.1 -0.469 2.01 -0.213 5 3 86.63 7 1 15 0 InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1 VLSMHEGGTFMBBZ-OOZYFLPDSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)C(=C)C NPC7940 Kalkipyrone 2-[(2E,5E,7E,9R)-9-hydroxy-3,7-dimethyldeca-2,5,7-trienyl]-6-methoxy-3,5-dimethylpyran-4-one CHEMBL445827 10592699 UNPD5330 38724 NPC7940 C20H28O4 332.2 3.1416 3.22 3.881 4 1 55.76 14 1 24 0 InChI=1S/C20H28O4/c1-13(8-7-9-14(2)12-15(3)21)10-11-18-16(4)19(22)17(5)20(23-6)24-18/h7,9-10,12,15,21H,8,11H2,1-6H3/b9-7+,13-10+,14-12+/t15-/m1/s1 ZMSSBNLNFAIVPK-MTGFRBBYSA-N COc1oc(C/C=C(/C/C=C/C(=C/[C@H](O)C)/C)\C)c(c(=O)c1C)C NPC76972 Kalopanaxsaponin B [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1910840 11491905 UNPD91026 36465 NPC76972 C59H96O26 1220.62 -6.3422 5.09 2.115 26 15 412.82 37 10 85 3 InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3/t24-,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1 RYHDIBJJJRNDSX-MCGLQMIESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H]([C@@]3(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC12823 Kamebacetal A CHEMBL1641883 53322744 12117 NPC12823 C21H30O5 362.21 -0.7495 3.22 1.622 5 2 75.99 6 3 26 0 InChI=1S/C21H30O5/c1-10-11-5-6-12-20-13(19(2,3)8-7-14(20)22)9-15(26-18(20)25-4)21(12,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15-,17+,18?,20+,21-/m0/s1 HZXIWBLGRBHNQF-WWXNXQHNSA-N COC1O[C@H]2C[C@H]3[C@@]1([C@@H](O)CCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](CC1)C(=C)C3=O NPC84018 Kamebakaurinin CHEMBL1165401 13945510 ZINC000049803789 12120 NPC84018 C20H30O5 350.21 -1.778 3.11 0.831 5 4 97.99 7 4 25 0 InChI=1S/C20H30O5/c1-10-11-7-12(22)15-19(9-21)6-4-5-18(2,3)13(19)8-14(23)20(15,16(10)24)17(11)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12-,13+,14+,15-,17+,19-,20+/m0/s1 BCIUAQVTZYTSHZ-XUHSIGFGSA-N OC[C@]12CCCC([C@H]2C[C@H]([C@]23[C@H]1[C@@H](O)C[C@H]([C@H]2O)C(=C)C3=O)O)(C)C NPC181594 Kamebanin CHEMBL472437 12004580 ZINC000008829474 12121 NPC181594 C20H30O4 334.21 -0.4941 3.22 1.752 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)13(18(2,3)8-7-14(19)21)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1 VSDVMWBRICFVRW-BIGDWJEQSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C NPC476383 Kankanoside G [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL590410 44205526 NPC476383 C30H38O14 622.23 -4.0085 3.22 0.195 11 8 225.06 21 4 44 3 InChI=1S/C30H38O14/c1-15-24(35)27(38)25(36)21(43-15)14-42-29-26(37)22(13-41-23(34)9-5-17-4-8-19(32)20(33)12-17)44-30(28(29)39)40-11-10-16-2-6-18(31)7-3-16/h2-9,12,15,21-22,24-33,35-39H,10-11,13-14H2,1H3/b9-5+/t15-,21-,22+,24-,25-,26+,27+,28+,29-,30+/m0/s1 JMRQILWJRNGKKT-QLLFZWLSSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)OC[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC230332 Kanshone B (3aR,7R,9R,9aR,9bS)-7-hydroxy-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one CHEMBL1933704 14021478 ZINC000070455015 12129 NPC230332 C15H22O4 266.15 1.5361 2.67 1.652 4 1 55.76 5 3 19 0 InChI=1S/C15H22O4/c1-8-5-9(16)6-10-11(17)7-12-13(15(8,10)4)14(2,3)19-18-12/h6,8-9,12-13,16H,5,7H2,1-4H3/t8-,9-,12-,13+,15+/m1/s1 QLASPINFLLNESN-UVBAXCRRSA-N O[C@@H]1C[C@@H](C)[C@]2(C(=C1)C(=O)C[C@@H]1[C@H]2C(C)(C)OO1)C NPC235239 Kanzonol B (E)-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one CHEMBL561840 10881804 ZINC000043069427 12145 NPC235239 C20H18O4 322.12 0.0845 3.22 4.164 1 2 66.76 7 3 24 0 InChI=1S/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3/b7-3+ TUHJQMZJOMZXJO-XVNBXDOJSA-N Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc2c(c1)C=CC(O2)(C)C NPC267217 Karakoline CHEMBL1242438 5281278 NPC267217 C22H35NO4 377.26 -2.568 3.33 0.869 5 3 73.16 8 6 27 0 InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1 HKQZUYOVMYOFIT-NHNXFQBOSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)O NPC41719 Karanjin 3-methoxy-2-phenylfuro[2,3-h]chromen-4-one CHEMBL208484 100633 ZINC000000039119 NPC41719 C18H12O4 292.07 -1.0496 3 4.968 2 0 48.67 3 4 22 0 InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 LKPQNZRGGNOPPU-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc1c2cco1)c1ccccc1 NPC171203 Katonic Acid (2R,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid CHEMBL490528 9804114 UNPD144956 NPC171203 C30H48O3 456.36 2.1298 4.43 9.052 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1 JZFSMVXQUWRSIW-MCLQAGPZSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C)C NPC161187 Kaurenoic Acid CHEMBL489140 73062 ZINC000004102257 NPC161187 C20H30O2 302.22 1.3222 3.44 6.629 2 1 37.3 4 4 22 1 InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1 NIKHGUQULKYIGE-OTCXFQBHSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C NPC279241 Kaurenoic Acid Methyl Ester CHEMBL485999 5742847 ZINC000005037516 NPC279241 C21H32O2 316.24 1.5732 3.55 6.95 2 0 26.3 5 4 23 1 InChI=1S/C21H32O2/c1-14-12-21-11-8-16-19(2,17(21)7-6-15(14)13-21)9-5-10-20(16,3)18(22)23-4/h15-17H,1,5-13H2,2-4H3/t15-,16+,17+,19-,20-,21-/m1/s1 DWTRNJFPDXIFSY-YXEXTMMPSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C NPC286608 Kavain (2R)-4-methoxy-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one CHEMBL578607 5281565 ZINC000001703459 NPC286608 C14H14O3 230.09 0.4444 2.67 4.783 3 0 35.53 4 2 17 0 InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1 XEAQIWGXBXCYFX-GUOLPTJISA-N COC1=CC(=O)O[C@H](C1)/C=C/c1ccccc1 NPC186227 Kayaflavone 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL453479 9894522 UNPD8169 12181 NPC186227 C33H24O10 580.14 -2.5435 3.99 3.859 2 3 140.98 12 6 43 0 InChI=1S/C33H24O10/c1-39-19-7-4-16(5-8-19)26-14-23(37)32-24(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-25(20)40-2)27-13-22(36)31-21(35)11-18(34)12-29(31)42-27/h4-15,34-35,38H,1-3H3 RROKRDUARFDCDH-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)OC)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)O NPC33653 Kayeassamin A 8-butanoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one CHEMBL453869 25070689 UNPD183312 NPC33653 C26H34O6 442.24 1.0503 3.66 4.312 3 3 104.06 18 2 32 0 InChI=1S/C26H34O6/c1-6-9-20(28)23-25(31)17(13-12-16(5)11-8-10-15(3)4)24(30)22-18(19(27)7-2)14-21(29)32-26(22)23/h10,12,14,19,27,30-31H,6-9,11,13H2,1-5H3/b16-12+/t19-/m0/s1 LVPCBEMZVHIBKU-BAILOTOSSA-N CCCC(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2[C@H](CC)O)O NPC294432 Kayeassamin E 6-butanoyl-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(3-methylbut-2-enyl)chromen-2-one CHEMBL488456 25141330 UNPD183158 NPC294432 C21H26O6 374.17 -0.1819 3.11 2.919 3 3 104.06 14 2 27 0 InChI=1S/C21H26O6/c1-5-7-15(23)18-19(25)12(9-8-11(3)4)21-17(20(18)26)13(14(22)6-2)10-16(24)27-21/h8,10,14,22,25-26H,5-7,9H2,1-4H3/t14-/m0/s1 XJMZUXUWUKIMKA-AWEZNQCLSA-N CCCC(=O)c1c(O)c(CC=C(C)C)c2c(c1O)c(cc(=O)o2)[C@H](CC)O NPC474939 Kayeassamin F 5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(2-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one CHEMBL489071 44546260 NPC474939 C22H28O6 388.19 0.0781 3.22 3.212 3 3 104.06 15 2 28 0 InChI=1S/C22H28O6/c1-6-12(5)19(25)18-20(26)13(9-8-11(3)4)22-17(21(18)27)14(15(23)7-2)10-16(24)28-22/h8,10,12,15,23,26-27H,6-7,9H2,1-5H3/t12?,15-/m0/s1 CCOHVVJBRSLHNZ-CVRLYYSRSA-N CCC(C(=O)c1c(O)c(CC=C(C)C)c2c(c1O)c(cc(=O)o2)[C@H](CC)O)C NPC96216 Kayeassamin G 5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one CHEMBL489072 25141331 UNPD8942 NPC96216 C22H28O6 388.19 0.6277 3.22 3.427 3 3 104.06 15 2 28 0 InChI=1S/C22H28O6/c1-6-15(23)14-10-17(25)28-22-13(8-7-11(2)3)20(26)19(21(27)18(14)22)16(24)9-12(4)5/h7,10,12,15,23,26-27H,6,8-9H2,1-5H3/t15-/m0/s1 BTFZDVPXMARYML-HNNXBMFYSA-N CC[C@@H](c1cc(=O)oc2c1c(O)c(C(=O)CC(C)C)c(c2CC=C(C)C)O)O NPC265075 Kazinol A 4-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-3,6-bis(3-methylbut-2-enyl)benzene-1,2-diol CHEMBL465167 442414 ZINC000004098326 12182 NPC265075 C25H30O4 394.21 1.9438 3.77 5.339 0 3 69.92 12 3 29 1 InChI=1S/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3/t22-/m0/s1 QXHVECWDOBLWPW-QFIPXVFZSA-N CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C NPC233980 Kazinol B 6-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-8-ol CHEMBL465371 480869 ZINC000005854490 12183 NPC233980 C25H28O4 392.2 1.4345 3.77 4.84 0 2 58.92 9 4 29 0 InChI=1S/C25H28O4/c1-15(2)5-9-19-20(13-17-11-12-25(3,4)29-24(17)23(19)27)21-10-7-16-6-8-18(26)14-22(16)28-21/h5-6,8,11-14,21,26-27H,7,9-10H2,1-4H3/t21-/m0/s1 QSCBHDIGHKHWKC-NRFANRHFSA-N CC(=CCc1c(cc2c(c1O)OC(C=C2)(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C NPC53567 Kazinol C 5-[3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol CHEMBL466200 21637679 UNPD64072 NPC53567 C30H40O4 464.29 3.3721 4.32 7.784 0 4 80.92 20 2 34 1 InChI=1S/C30H40O4/c1-8-30(6,7)25-16-22(26(31)18-27(25)32)11-9-10-21-17-28(33)29(34)24(15-13-20(4)5)23(21)14-12-19(2)3/h8,12-13,16-18,31-34H,1,9-11,14-15H2,2-7H3 YCJJCTRPAGXWGX-UHFFFAOYSA-N C=CC(c1cc(CCCc2cc(O)c(c(c2CC=C(C)C)CC=C(C)C)O)c(cc1O)O)(C)C NPC237667 Kazinol F 5-[3-(2,4-dihydroxyphenyl)propyl]-3,4-bis(3-methylbut-2-enyl)benzene-1,2-diol CHEMBL457677 184311 ZINC000005158933 12184 NPC237667 C25H32O4 396.23 1.7504 3.77 5.984 0 4 80.92 16 2 29 1 InChI=1S/C25H32O4/c1-16(2)8-12-21-19(7-5-6-18-10-11-20(26)15-23(18)27)14-24(28)25(29)22(21)13-9-17(3)4/h8-11,14-15,26-29H,5-7,12-13H2,1-4H3 PNQQDEFGJPUAGZ-UHFFFAOYSA-N CC(=CCc1c(CCCc2ccc(cc2O)O)cc(c(c1CC=C(C)C)O)O)C NPC474453 Kazinol S 5-[3-[2,4-dihydroxy-5-(2-methylbut-3-en-2-yl)phenyl]propyl]-3-[(3,3-dimethyloxiran-2-yl)methyl]-4-(3-methylbut-2-enyl)benzene-1,2-diol CHEMBL469113 44569902 NPC474453 C30H40O5 480.29 1.9467 4.21 6.875 1 4 93.45 20 3 35 1 InChI=1S/C30H40O5/c1-8-29(4,5)23-14-20(24(31)17-25(23)32)11-9-10-19-15-26(33)28(34)22(16-27-30(6,7)35-27)21(19)13-12-18(2)3/h8,12,14-15,17,27,31-34H,1,9-11,13,16H2,2-7H3 YTBAFGRFSDPCBF-UHFFFAOYSA-N C=CC(c1cc(CCCc2cc(O)c(c(c2CC=C(C)C)CC2OC2(C)C)O)c(cc1O)O)(C)C NPC234952 Kazinol U 4-[(2R)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-3-(3-methylbut-2-enyl)benzene-1,2-diol CHEMBL1084746 46871902 ZINC000049047502 NPC234952 C20H22O4 326.15 0.0664 3.22 3.869 0 3 69.92 8 3 24 0 InChI=1S/C20H22O4/c1-12(2)3-7-16-15(8-9-17(22)20(16)23)18-10-5-13-4-6-14(21)11-19(13)24-18/h3-4,6,8-9,11,18,21-23H,5,7,10H2,1-2H3/t18-/m1/s1 MVHAAGZZSATGDD-GOSISDBHSA-N CC(=CCc1c(ccc(c1O)O)[C@H]1CCc2c(O1)cc(cc2)O)C NPC25897 Kealiinine A 2-amino-6-methoxy-9-(4-methoxyphenyl)-3-methylbenzo[f]benzimidazol-7-ol CHEMBL488196 9997944 UNPD82957 NPC25897 C20H19N3O3 349.14 -0.9311 3 3.976 3 3 77.81 7 4 26 0 InChI=1S/C20H19N3O3/c1-23-15-8-12-9-17(26-3)16(24)10-14(12)18(19(15)22-20(23)21)11-4-6-13(25-2)7-5-11/h4-10,24H,1-3H3,(H2,21,22) LWHVSHIPEZJGGL-UHFFFAOYSA-N COc1ccc(cc1)c1c2cc(O)c(cc2cc2c1[nH]c(=N)n2C)OC NPC79213 Kealiinine B 6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazol-2-amine CHEMBL2441625 23248790 UNPD174179 NPC79213 C21H21N3O3 363.16 -0.5226 3.11 4.495 3 2 66.81 8 4 27 0 InChI=1S/C21H21N3O3/c1-24-16-9-13-10-17(26-3)18(27-4)11-15(13)19(20(16)23-21(24)22)12-5-7-14(25-2)8-6-12/h5-11H,1-4H3,(H2,22,23) ADAJQGCVARDFOO-UHFFFAOYSA-N COc1ccc(cc1)c1c2cc(OC)c(cc2cc2c1[nH]c(=N)n2C)OC NPC474961 Kenganthranol B 1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one CHEMBL490326 11496609 NPC474961 C30H36O5 476.26 4.1188 4.21 4.962 2 4 97.99 17 3 35 0 InChI=1S/C30H36O5/c1-15(2)8-11-19-18(7)14-22(31)25-23(19)29(34)24-20(12-9-16(3)4)27(32)21(13-10-17(5)6)28(33)26(24)30(25)35/h8-10,14,29,31-34H,11-13H2,1-7H3 HAPSTBPDRQRBSO-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c2c1C(O)c1c(C2=O)c(O)cc(c1CC=C(C)C)C)O)C NPC470810 Kenganthranol C 5,7-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-9-methyl-10-(3-methylbut-2-enyl)-2,11-dihydro-1H-naphtho[3,2-e][1]benzofuran-6-one CHEMBL225221 11619022 NPC470810 C26H30O6 438.2 1.2245 3.66 3.102 3 3 96.22 13 4 32 0 InChI=1S/C26H30O6/c1-12(2)7-8-14-13(3)9-16(27)22-20(14)25(31-6)21-15-10-19(26(4,5)30)32-18(15)11-17(28)23(21)24(22)29/h7,9,11,19,25,27-28,30H,8,10H2,1-6H3 XIQDGAKRANNCDI-UHFFFAOYSA-N COC1c2c(CC=C(C)C)c(C)cc(c2C(=O)c2c1c1CC(Oc1cc2O)C(O)(C)C)O NPC83357 Khonklonginol H (8S)-5-hydroxy-8-(2-hydroxy-4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one CHEMBL557097 44179862 UNPD126673 NPC83357 C26H28O6 436.19 1.3793 3.66 3.323 1 2 85.22 11 4 32 0 InChI=1S/C26H28O6/c1-14(2)6-8-18-24-17(10-11-26(3,4)32-24)23(29)22-20(28)13-21(31-25(18)22)16-9-7-15(30-5)12-19(16)27/h6-7,9-12,21,27,29H,8,13H2,1-5H3/t21-/m0/s1 DODLFMXUTHHGIM-NRFANRHFSA-N COc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c1c(c2O)C=CC(O1)(C)C NPC200060 Khrinone E 7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)chromen-4-one CHEMBL1079959 6710647 UNPD793 NPC200060 C17H14O6 314.08 -1.6909 2.67 1.587 1 2 85.22 7 3 23 0 InChI=1S/C17H14O6/c1-21-13-6-5-10(17(22-2)16(13)20)12-8-23-14-7-9(18)3-4-11(14)15(12)19/h3-8,18,20H,1-2H3 WDHLJEOPUWGKKG-UHFFFAOYSA-N COc1c(O)c(OC)ccc1c1coc2c(c1=O)ccc(c2)O NPC147524 Khusimol CHEMBL511334 167519 UNPD127499 NPC147524 C15H24O 220.18 1.0149 3 4.468 1 1 20.23 4 3 16 0 InChI=1S/C15H24O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12-,13-,15+/m1/s1 OOYRHNIVDZZGQV-BHPKHCPMSA-N OC[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C NPC50511 Kinetin N-(furan-2-ylmethyl)-7H-purin-6-amine CHEMBL228792 3830 UNPD14587 NPC50511 C10H9N5O 215.08 -0.9833 1.9 0.608 5 2 79.63 3 3 16 0 InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) QANMHLXAZMSUEX-UHFFFAOYSA-N c1coc(c1)CNc1nc[nH]c2c1ncn2 NPC109925 Klugine (1S)-1-[[(2R,3R,11bS)-3-ethyl-9-hydroxy-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1,6-diol CHEMBL486004 10457340 UNPD144904 NPC109925 C27H36N2O5 468.26 -1.7138 3.66 2.545 3 4 94.42 11 5 34 0 InChI=1S/C27H36N2O5/c1-4-16-15-29-8-6-17-10-23(30)25(33-2)12-20(17)22(29)9-19(16)14-27(32)21-13-26(34-3)24(31)11-18(21)5-7-28-27/h10-13,16,19,22,28,30-32H,4-9,14-15H2,1-3H3/t16-,19+,22-,27-/m0/s1 IIFHKWNCTVOSKL-OKGGWNPJSA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@@]1(O)NCCc2c1cc(OC)c(c2)O)cc(c(c3)O)OC NPC226656 Knipholone 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione CHEMBL514883 442753 ZINC000004098683 NPC226656 C24H18O8 434.1 -2.0325 3.22 1.152 3 4 141.36 10 4 32 0 InChI=1S/C24H18O8/c1-9-7-13(27)20-21(22(29)11-5-4-6-12(26)18(11)24(20)31)16(9)19-14(28)8-15(32-3)17(10(2)25)23(19)30/h4-8,26-28,30H,1-3H3 DUENHQWYLVQDQK-UHFFFAOYSA-N COc1cc(O)c(c(c1C(=O)C)O)c1c(C)cc(c2c1C(=O)c1cccc(c1C2=O)O)O NPC162484 Koenimbine 8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole CHEMBL2323768 97487 UNPD62851 12245 NPC162484 C19H19NO2 293.14 1.0776 3.22 3.761 1 1 34.25 5 4 22 0 InChI=1S/C19H19NO2/c1-11-9-15-14-10-12(21-4)5-6-16(14)20-17(15)13-7-8-19(2,3)22-18(11)13/h5-10,20H,1-4H3 OSERHKINMDLESD-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(C)c3c(c1[nH]2)C=CC(O3)(C)C NPC128823 Koenoline (1-methoxy-9H-carbazol-3-yl)methanol CHEMBL503498 375152 UNPD136469 NPC128823 C14H13NO2 227.09 -0.9209 2.67 2.403 2 2 45.25 4 3 17 0 InChI=1S/C14H13NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-7,15-16H,8H2,1H3 KNKVHLASDDREQS-UHFFFAOYSA-N COc1cc(CO)cc2c1[nH]c1c2cccc1 NPC260385 Koetjapic Acid (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(2-carboxyethyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid CHEMBL495066 15513441 UNPD69837 NPC260385 C30H46O4 470.34 2.9632 4.32 9.172 4 2 74.6 13 4 34 1 InChI=1S/C30H46O4/c1-19(2)20-10-13-30(7)23(28(20,5)12-11-24(31)32)9-8-21-22-18-27(4,25(33)34)15-14-26(22,3)16-17-29(21,30)6/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20-,22-,23+,26+,27-,28-,29+,30+/m0/s1 ASOUKQDZWGOCBR-ICSARBIRSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@@]2(C)CC[C@@]2([C@H]1C[C@](C)(CC2)C(=O)O)C)C)C(=C)C NPC116366 Kojic Acid 5-hydroxy-2-(hydroxymethyl)pyran-4-one CHEMBL287556 3840 ZINC000013831818 12248 NPC116366 C6H6O4 142.03 -1.5686 1.68 -0.13 4 2 66.76 3 1 10 0 InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 BEJNERDRQOWKJM-UHFFFAOYSA-N OCc1occ(c(=O)c1)O NPC217176 Kokusaginine 4,6,7-trimethoxyfuro[2,3-b]quinoline CHEMBL278779 10227 ZINC000000900216 12250 NPC217176 C14H13NO4 259.08 -0.3095 2.45 1.624 1 0 53.72 6 3 19 0 InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3 JBRXRVFXQIKPEA-UHFFFAOYSA-N COc1cc2c(cc1OC)nc1c(c2OC)cco1 NPC146418 Koniamborine 7-methoxy-5-methylpyrano[3,2-b]indol-4-one CHEMBL486605 11345225 UNPD8649 NPC146418 C13H11NO3 229.07 -0.5141 2.45 1.733 2 0 40.46 3 3 17 0 InChI=1S/C13H11NO3/c1-14-10-7-8(16-2)3-4-9(10)13-12(14)11(15)5-6-17-13/h3-7H,1-2H3 MHWZBYSZMPRYHU-UHFFFAOYSA-N COc1ccc2c(c1)n(C)c1c2occc1=O NPC195763 Koparin 3-(2,3-dihydroxy-4-methoxyphenyl)-7-hydroxychromen-4-one CHEMBL1354502 5318834 ZINC000003203949 12256 NPC195763 C16H12O6 300.06 -2.0994 2.56 1.497 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-12-5-4-9(15(19)16(12)20)11-7-22-13-6-8(17)2-3-10(13)14(11)18/h2-7,17,19-20H,1H3 SMOFGXHPWCTYQD-UHFFFAOYSA-N COc1ccc(c(c1O)O)c1coc2c(c1=O)ccc(c2)O NPC8062 Kravanhin B (3aS,3bS,5aS,9aS,9bR)-3b,6,6,9a-tetramethyl-5,5a,7,8,9,9b,10,11-octahydro-3aH-naphtho[1,2-g][1]benzofuran-2,4-dione CHEMBL2333381 71578893 UNPD227603 NPC8062 C20H28O3 316.2 1.1466 3.33 4.64 3 0 43.37 4 4 23 0 InChI=1S/C20H28O3/c1-18(2)8-5-9-19(3)13-7-6-12-10-16(22)23-17(12)20(13,4)15(21)11-14(18)19/h10,13-14,17H,5-9,11H2,1-4H3/t13-,14+,17+,19-,20-/m1/s1 XLVNIBKSCAQVMP-ZHFSRMOBSA-N O=C1C=C2[C@H](O1)[C@@]1(C)C(=O)C[C@@H]3[C@]([C@H]1CC2)(C)CCCC3(C)C NPC110067 Kuhlmannin 6-hydroxy-7,8-dimethoxy-4-phenylchromen-2-one CHEMBL1568181 4412068 UNPD111804 NPC110067 C17H14O5 298.08 -0.4895 2.78 3.874 1 1 64.99 6 3 22 0 InChI=1S/C17H14O5/c1-20-16-13(18)8-12-11(10-6-4-3-5-7-10)9-14(19)22-15(12)17(16)21-2/h3-9,18H,1-2H3 ABUBCBFUQXIEAU-UHFFFAOYSA-N COc1c(OC)c(O)cc2c1oc(=O)cc2c1ccccc1 NPC271808 Kukoamine A 3-(3,4-dihydroxyphenyl)-N-[3-[4-[3-[3-(3,4-dihydroxyphenyl)propanoylamino]propylamino]butylamino]propyl]propanamide CHEMBL79129 5318865 UNPD20854 25564 NPC271808 C28H42N4O6 530.31 -4.1816 3.44 2.638 6 8 170.16 25 2 38 2 InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38) IOLDDENZPBFBHV-UHFFFAOYSA-N OC(=NCCCNCCCCNCCCN=C(CCc1ccc(c(c1)O)O)O)CCc1ccc(c(c1)O)O NPC56049 Kumanon H 8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one CHEMBL506234 5281668 UNPD5349 NPC56049 C45H44O11 760.29 0.1416 5.2 5.529 2 8 205.21 22 6 56 2 InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m0/s1 DKBPTKFKCCNXNH-QXGWMLRCSA-N CC(=CCc1c(O)ccc(c1O)C(=O)[C@H]1[C@@H](CC(=C[C@@H]1c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)C)c1ccc(cc1O)O)C NPC146679 Kumatakenin 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one CHEMBL349724 5318869 ZINC000005732364 12327 NPC146679 C17H14O6 314.08 -1.8679 2.67 2.326 2 2 85.22 7 3 23 0 InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3 BJBUTJQYZDYRMJ-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(cc1)O NPC153979 Kuraidin (E)-1-[2,4-dihydroxy-6-methoxy-3-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL243362 44428631 ZINC000013817033 NPC153979 C26H30O6 438.2 0.9919 3.66 4.523 1 4 107.22 17 2 32 0 InChI=1S/C26H30O6/c1-15(2)6-7-18(16(3)4)12-20-23(30)14-24(32-5)25(26(20)31)21(28)11-9-17-8-10-19(27)13-22(17)29/h6,8-11,13-14,18,27,29-31H,3,7,12H2,1-2,4-5H3/b11-9+/t18-/m1/s1 PIAPWPAWQGDOMN-SXAWMYDMSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1O)O)O)C[C@H](C(=C)C)CC=C(C)C NPC127059 Kurarinol (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-5-methoxy-2,3-dihydrochromen-4-one CHEMBL455667 44563198 ZINC000013817026 12339 NPC127059 C26H32O7 456.21 -0.0522 3.55 2.722 2 4 116.45 16 3 33 0 InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1 XMUPAAIHKAIUSU-QRQCRPRQSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CCC(O)(C)C NPC77794 Kurarinone (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one CHEMBL243796 10812923 NPC77794 C26H30O6 438.2 0.9214 3.66 3.83 1 3 96.22 14 3 32 0 InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16?,23-/m0/s1 LTTQKYMNTNISSZ-KESSSICBSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1O)O)CC(C(=C)C)CC=C(C)C NPC168579 Kuromanin (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL257839 441667 UNPD176358 NPC168579 C21H20O11 450.12 -4.0484 2.56 -0.795 6 9 180.3 12 4 32 1 InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1 RKWHWFONKJEUEF-GQUPQBGVSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC81697 Kushenol A (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one CHEMBL455679 44563121 ZINC000033832185 12350 NPC81697 C25H28O5 408.19 0.9732 3.66 4.485 1 3 86.99 12 3 30 0 InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3/t16-,23+/m1/s1 OGBMVWVBHWHRGD-MWTRTKDXSA-N CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)O)C NPC285630 Kushenol P (2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-2,3-dihydrochromen-4-one CHEMBL519277 10742453 12365 NPC285630 C26H32O7 456.21 -0.0522 3.55 2.722 2 4 116.45 16 3 33 0 InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-19(28)12-20(29)24-21(30)13-23(33-25(18)24)17-7-6-16(27)11-22(17)32-5/h6-7,11-12,15,23,27-29,31H,1,8-10,13H2,2-5H3/t15?,23-/m0/s1 XOPDZJVJVVORSL-GMTBNIFVSA-N COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c(CC(C(=C)C)CCC(O)(C)C)c(cc2O)O NPC131568 Kushenol T (2S)-5,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL509486 44563122 ZINC000040423253 NPC131568 C25H30O6 426.2 -4.00E-04 3.55 3.377 2 4 107.22 14 3 31 0 InChI=1S/C25H30O6/c1-14(2)15(9-10-25(3,4)30)11-17-19(27)12-20(28)23-21(29)13-22(31-24(17)23)16-7-5-6-8-18(16)26/h5-8,12,15,22,26-28,30H,1,9-11,13H2,2-4H3/t15-,22+/m1/s1 PMFICSJNAUBMIQ-QRQCRPRQSA-N CC(=C)[C@@H](Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)O)CCC(O)(C)C NPC96565 Kuwanon C 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3,8-bis(3-methylbut-2-enyl)chromen-4-one CHEMBL518543 5481958 UNPD43386 23078 NPC96565 C25H26O6 422.17 1.3211 3.55 3.697 1 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3 UWQYBLOHTQWSQD-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)cc(c2CC=C(C)C)O)c1ccc(cc1O)O)C NPC96408 Kuwanon E 2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL1096939 10342292 12379 NPC96408 C25H28O6 424.19 0.8349 3.55 3.226 1 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-18(20(28)12-19(16)27)23-13-22(30)25-21(29)10-17(26)11-24(25)31-23/h5,7,9-12,23,26-29H,4,6,8,13H2,1-3H3/b15-7+ GJFHZVPRFLHEBR-VIZOYTHASA-N C/C(=C\Cc1cc(c(cc1O)O)C1CC(=O)c2c(O1)cc(cc2O)O)/CCC=C(C)C NPC110882 Kuwanon J (E)-1-[3-[(1S,5S,6R)-6-[3,5-dihydroxy-4-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL570475 45485201 UNPD84531 38360 NPC110882 C40H38O10 678.25 -1.046 4.76 4.463 2 8 195.98 20 5 50 1 InChI=1S/C40H38O10/c1-20(2)4-9-27-34(46)16-23(17-35(27)47)39(49)37-29(26-10-8-25(42)19-36(26)48)14-21(3)15-30(37)38-32(44)13-11-28(40(38)50)31(43)12-6-22-5-7-24(41)18-33(22)45/h4-8,10-13,15-19,29-30,37,41-42,44-48,50H,9,14H2,1-3H3/b12-6+/t29-,30+,37-/m1/s1 BDUDECZOBBDZCJ-CQZGAYFHSA-N CC(=CCc1c(O)cc(cc1O)C(=O)[C@H]1[C@H](C=C(C[C@@H]1c1ccc(cc1O)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C NPC105584 Kuwanon L (2S)-2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL377937 184877 UNPD29801 12385 NPC105584 C35H30O11 626.18 -3.4542 4.1 1.766 2 8 205.21 14 6 46 1 InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1 ZEZOBFSLMMTYFF-HQSFFLIMSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)ccc(c1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC85393 Kuwanon V (E)-1-[3-[(1S,5S,6R)-6-[3,5-dihydroxy-4-(3-methylbut-2-enyl)benzoyl]-5-(4-hydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL570609 45485203 UNPD177440 38363 NPC85393 C40H38O8 646.26 -0.1254 4.98 6.811 2 6 155.52 18 5 48 2 InChI=1S/C40H38O8/c1-22(2)4-14-29-35(45)20-26(21-36(29)46)39(47)37-31(25-8-12-28(42)13-9-25)18-23(3)19-32(37)38-34(44)17-15-30(40(38)48)33(43)16-7-24-5-10-27(41)11-6-24/h4-13,15-17,19-21,31-32,37,41-42,44-46,48H,14,18H2,1-3H3/b16-7+/t31-,32+,37-/m1/s1 MYKDNKGHXHALEF-SJIVMEQQSA-N CC(=CCc1c(O)cc(cc1O)C(=O)[C@H]1[C@H](C=C(C[C@@H]1c1ccc(cc1)O)C)c1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C NPC58827 Kynurenine 2-amino-4-(2-aminophenyl)-4-oxobutanoic acid CHEMBL1377927 846;25245862 NPC58827 C10H12N2O3 208.08 -2.1257 2.01 -1.719 5 3 106.41 7 1 15 0 InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) YGPSJZOEDVAXAB-UHFFFAOYSA-N OC(=O)C(CC(=O)c1ccccc1N)N NPC69669 L-1-Deoxynojirimycin (2S,3S,4S,5R)-2-(hydroxymethyl)piperidine-3,4,5-triol CHEMBL369297 44387838 NPC69669 C6H13NO4 163.08 -2.44 1.57 -0.929 5 5 92.95 5 1 11 0 InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m0/s1 LXBIFEVIBLOUGU-FSIIMWSLSA-N OC[C@@H]1NC[C@H]([C@@H]([C@H]1O)O)O NPC75179 L-754394 (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(furo[2,3-b]pyridin-5-ylmethyl)piperazine-2-carboxamide CHEMBL2062137 5481990 42798 NPC75179 C38H47N5O5 653.36 -0.0458 4.54 6.855 9 4 138.15 19 6 48 2 InChI=1S/C38H47N5O5/c1-38(2,3)41-36(47)32-24-42(22-26-18-28-13-16-48-37(28)39-21-26)14-15-43(32)23-30(44)19-29(17-25-9-5-4-6-10-25)35(46)40-34-31-12-8-7-11-27(31)20-33(34)45/h4-13,16,18,21,29-30,32-34,44-45H,14-15,17,19-20,22-24H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,32+,33-,34+/m1/s1 UBUFVRJUGFJQSI-PPJSLLJVSA-N O[C@@H](C[C@H](C(=N[C@@H]1[C@H](O)Cc2c1cccc2)O)Cc1ccccc1)CN1CCN(C[C@H]1C(=NC(C)(C)C)O)Cc1cnc2c(c1)cco2 NPC169275 Labda-8(17),12-Diene-15,16-Dial (2E)-2-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]butanedial CHEMBL112830 11077520 UNPD41134 NPC169275 C20H30O2 302.22 1.5759 3.44 6.642 2 0 34.14 8 2 22 1 InChI=1S/C20H30O2/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16(14-22)10-13-21/h7,13-14,17-18H,1,5-6,8-12H2,2-4H3/b16-7+/t17-,18-,20+/m0/s1 TZCSIFOYBLPUIF-OQONWLFBSA-N O=CC/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/C=O NPC135438 Labdanediol (1R,2R,4aS,8aS)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol CHEMBL1172098 11130717 ZINC000053312686 NPC135438 C20H38O2 310.29 0.9714 3.44 6.596 2 2 40.46 12 2 22 1 InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15-,16-,17+,19-,20+/m0/s1 MCHQEVJMCLOQAZ-VBYALHQYSA-N OCC[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)C NPC41542 Labdanic Acid Methyl Ester methyl (3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate CHEMBL1171377 7057547 UNPD174935 NPC41542 C21H38O3 338.28 1.7541 3.44 6.808 3 1 46.53 13 2 24 1 InChI=1S/C21H38O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h15-17,23H,7-14H2,1-6H3/t15-,16-,17+,20-,21+/m0/s1 GOECIRGMYVJNBS-CFPPRVJZSA-N COC(=O)C[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)C NPC273683 Lacinilene C (1R)-1,7-dihydroxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one CHEMBL254803 170551 ZINC000006070419 NPC273683 C15H18O3 246.13 0.3506 2.78 2.163 2 2 57.53 7 2 18 0 InChI=1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3/t15-/m1/s1 JLCJSBOHWRDWQW-OAHLLOKOSA-N CC(C1=CC(=O)[C@](c2c1cc(C)c(c2)O)(C)O)C NPC312560 Lacinilene C Methyl Ether (1R)-1-hydroxy-7-methoxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one CHEMBL2206801 108125 ZINC000004098281 31410 NPC312560 C16H20O3 260.14 0.7591 2.89 2.682 2 1 46.53 8 2 19 0 InChI=1S/C16H20O3/c1-9(2)11-7-15(17)16(4,18)13-8-14(19-5)10(3)6-12(11)13/h6-9,18H,1-5H3/t16-/m1/s1 VMEKKHYIQYOLHA-MRXNPFEDSA-N COc1cc2c(cc1C)C(=CC(=O)[C@]2(C)O)C(C)C NPC212664 Lactarorufin A (5S,5aS,8aR,9S)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one CHEMBL1224063 10869217 ZINC000034544070 NPC212664 C15H22O4 266.15 0.4463 2.67 1.424 4 2 66.76 5 3 19 0 InChI=1S/C15H22O4/c1-14(2)4-9-11(6-14)15(3,18)5-8-10(12(9)16)7-19-13(8)17/h9,11-12,16,18H,4-7H2,1-3H3/t9-,11+,12+,15+/m1/s1 UUZWMJQAEYBHAO-ZFVXVEAMSA-N O[C@@H]1C2=C(C[C@]([C@@H]3[C@H]1CC(C3)(C)C)(C)O)C(=O)OC2 NPC76217 Lactic Acid 2-hydroxypropanoic acid CHEMBL1200559 612;19789253 NPC76217 C3H6O3 90.03 -0.8059 1.46 -0.591 3 2 57.53 4 0 6 0 InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) JVTAAEKCZFNVCJ-UHFFFAOYSA-N OC(=O)C(O)C NPC58629 Lactose, Anhydrous (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol CHEMBL417016 6134 ZINC000004095761 NPC58629 C12H22O11 342.12 -4.2603 1.57 -3.663 11 8 189.53 12 2 23 2 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 GUBGYTABKSRVRQ-DCSYEGIMSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O NPC57030 Ladanein 5,6-dihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL209257 3084066 ZINC000013484812 12443 NPC57030 C17H14O6 314.08 -1.5278 2.67 2.071 1 2 85.22 7 3 23 0 InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-8,19-20H,1-2H3 UUQJTIHOVGMQIH-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)OC NPC172807 Ladanetin-6-O-Beta-(6''-O-Acetyl)Glucoside [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]oxyoxan-2-yl]methyl acetate CHEMBL1271925 50898536 UNPD50342 NPC172807 C24H24O12 504.13 -3.3041 2.78 0.326 7 5 181.44 14 4 36 0 InChI=1S/C24H24O12/c1-10(25)33-9-17-19(28)21(30)22(31)24(35-17)36-23-16(32-2)8-15-18(20(23)29)13(27)7-14(34-15)11-3-5-12(26)6-4-11/h3-8,17,19,21-22,24,26,28-31H,9H2,1-2H3/t17-,19-,21+,22-,24+/m1/s1 JIFPVGMUAPCSFJ-NZXWXYQFSA-N COc1cc2oc(cc(=O)c2c(c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O)c1ccc(cc1)O NPC228411 Laherradurin (4R,5S)-4-hydroxy-3-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one CHEMBL160640 44374350 12447 NPC228411 C37H68O7 624.5 -8.8819 4.76 10.483 7 3 105.45 30 3 44 2 InChI=1S/C37H68O7/c1-3-4-5-6-7-13-16-19-22-30(38)32-24-26-34(43-32)35-27-25-33(44-35)31(39)23-20-17-14-11-9-8-10-12-15-18-21-29-36(40)28(2)42-37(29)41/h28-36,38-40H,3-27H2,1-2H3/t28-,29?,30-,31+,32+,33+,34+,35+,36-/m0/s1 FTTBSOBXDJECAA-SLOXALGKSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1C(=O)O[C@H]([C@@H]1O)C)O)O NPC74575 Lakshminine CHEMBL1651052 11097799 UNPD169598 NPC74575 C17H12N2O2 276.09 -1.0655 2.89 2.548 3 1 65.21 3 4 21 0 InChI=1S/C17H12N2O2/c1-21-12-8-9-6-7-19-16-10-4-2-3-5-11(10)17(20)14(13(9)16)15(12)18/h2-8H,18H2,1H3 IHHZBGNIAYEFQG-UHFFFAOYSA-N COc1cc2ccnc3c2c(c1N)C(=O)c1c3cccc1 NPC272614 L-Alanine (2S)-2-aminopropanoic acid CHEMBL279597 5950;7311724 UNPD41421 NPC272614 C3H7NO2 89.05 -1.0955 1.46 -2.824 3 2 63.32 4 0 6 0 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 QNAYBMKLOCPYGJ-REOHCLBHSA-N C[C@@H](C(=O)O)N NPC469972 Lamivudine 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one CHEMBL141 60825 NPC469972 C8H11N3O3S 229.05 -0.5821 1.57 0.493 6 3 114.44 4 2 15 0 InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1 JTEGQNOMFQHVDC-NKWVEPMBSA-N Oc1nc(=N)ccn1[C@@H]1CS[C@@H](O1)CO NPC34089 Lanaroflavone 8-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL2172395 11272651 UNPD135870 NPC34089 C30H18O10 538.09 -3.4628 3.66 3.189 2 5 162.98 9 6 40 0 InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)25-13-22(36)28-20(34)11-23(37)29(30(28)40-25)38-18-7-3-15(4-8-18)24-12-21(35)27-19(33)9-17(32)10-26(27)39-24/h1-13,31-34,37H DLWAHHFLQNUOIA-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(Oc1ccc(cc1)c1cc(=O)c3c(o1)cc(cc3O)O)c(cc2O)O NPC117445 Lanatoside C [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate CHEMBL506569 656630 UNPD27775 NPC117445 C49H76O20 984.49 -5.046 4.65 1.377 20 8 288.28 26 9 69 3 InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1 JAYAGJDXJIDEKI-PTGWOZRBSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC(=O)C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC471416 Lancerin 1,3,7-trihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one CHEMBL2436932 73346479 NPC471416 C19H18O11 422.08 -4.006 2.34 -1.457 6 7 186.37 10 4 30 1 InChI=1S/C19H18O11/c20-5-11-14(25)15(26)16(27)19(29-11)30-17-9(23)4-8(22)12-13(24)7-3-6(21)1-2-10(7)28-18(12)17/h1-4,11,14-16,19-23,25-27H,5H2/t11-,14-,15+,16-,19+/m0/s1 LHOFSAMRRKVGMM-GKYWSENQSA-N OC[C@@H]1O[C@H](Oc2c(O)cc(c3c2oc2ccc(cc2c3=O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC40918 Lantadene A (4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid CHEMBL510691 6436598 ZINC000042835006 24527 NPC40918 C35H52O5 552.38 3.8493 4.76 8.73 5 1 80.67 14 5 40 1 InChI=1S/C35H52O5/c1-10-21(2)28(37)40-27-20-30(3,4)19-23-22-11-12-25-32(7)15-14-26(36)31(5,6)24(32)13-16-34(25,9)33(22,8)17-18-35(23,27)29(38)39/h10-11,23-25,27H,12-20H2,1-9H3,(H,38,39)/b21-10-/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1 KCLIRHUTOPOHKJ-LSZVMECJSA-N C/C=C(\C(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O)/C NPC274443 Lapachol CHEMBL15193 NA ZINC000003873071 NPC274443 C15H14O3 242.09 1.0589 2.78 3.931 3 1 54.37 5 2 18 0 InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3 CIEYTVIYYGTCCI-UHFFFAOYSA-N CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C NPC257582 Lariciresinol 4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenol CHEMBL518421 332427 ZINC000004098820 NPC257582 C20H24O6 360.16 -1.9568 3 1.696 2 3 88.38 11 3 26 0 InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1 MHXCIKYXNYCMHY-AUSJPIAWSA-N OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O NPC67650 Lasiodiplodin (9S)-15-hydroxy-13-methoxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one CHEMBL393258 14562696 ZINC000028875643 32666 NPC67650 C17H24O4 292.17 -2.2679 2.89 5.001 2 1 55.76 4 2 21 1 InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m0/s1 OKWRDLQBKAOJNC-LBPRGKRZSA-N COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCCCC2 NPC471093 Lasiokaurin CHEMBL2368597 73348360 ZINC000101162201 NPC471093 C22H30O7 406.2 -1.5954 3.11 0.988 7 3 113.29 8 3 29 0 InChI=1S/C22H30O7/c1-10-12-5-6-13-20-9-28-22(27,21(13,16(10)24)17(12)25)18(26)15(20)19(3,4)8-7-14(20)29-11(2)23/h12-15,17-18,25-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,17+,18-,20+,21-,22-/m0/s1 DJQLJZNVICMJRV-VPKUEDJQSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@@]([C@H]2O)([C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O)O)(C)C NPC470172 Lasiokaurinin CHEMBL1802179 56673384 NPC470172 C23H34O8 438.23 -2.2922 3.11 0.56 8 3 122.52 11 3 31 0 InChI=1S/C23H34O8/c1-11(24)31-15-7-8-20(2,3)16-19(27)23(28)22-14(21(15,16)10-30-23)6-5-12(17(22)25)13(9-29-4)18(22)26/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13+,14-,15-,16+,17+,19-,21+,22+,23+/m0/s1 LKQZANFJJKHPQL-RJGQTVETSA-N COC[C@@H]1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@]1(O)OC[C@@]23[C@H](CCC([C@H]2[C@@H]1O)(C)C)OC(=O)C NPC328750 Laudanosine 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline CHEMBL1407 15548 NPC328750 C21H27NO4 357.19 0.1875 3.22 3.069 1 0 40.16 11 3 26 0 InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 KGPAYJZAMGEDIQ-UHFFFAOYSA-N COc1cc(ccc1OC)CC1N(C)CCc2c1cc(OC)c(c2)OC NPC69712 Laurotetanine (6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol CHEMBL464098 31415 UNPD170844 NPC69712 C19H21NO4 327.15 -0.7569 3 1.479 1 2 59.95 7 4 24 0 InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1 GVVXPMORGFYVOO-ZDUSSCGKSA-N COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@@H]3NCC2)O NPC247325 Lawsaritol (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL202496 14890646 UNPD157056 NPC247325 C29H50O 414.39 1.4932 4.54 11.861 1 1 20.23 13 4 30 1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,23-27,30H,7-17H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 BBTIMXAYZRWPNG-VJSFXXLFSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@]12C)O)C NPC156021 Lawsone CHEMBL240963 NA ZINC000004632115 NPC156021 C10H6O3 174.03 -0.7296 2.23 2.308 3 1 54.37 1 2 13 0 InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,12H CSFWPUWCSPOLJW-UHFFFAOYSA-N O=C1C=C(O)C(=O)c2c1cccc2 NPC165616 Laxiflorin P CHEMBL2088263 60154784 UNPD214596 NPC165616 C20H26O5 346.18 -0.4816 3.11 0.644 5 1 80.67 5 2 25 0 InChI=1S/C20H26O5/c1-10(8-21)11-4-5-13-12(6-11)16(23)17(24)18-19(2,3)15-7-14(22)20(13,18)9-25-15/h8,11-13,15,17-18,24H,1,4-7,9H2,2-3H3/t11-,12-,13-,15-,17-,18-,20-/m1/s1 VAXMIGRMYUFPSH-SWWOWSJHSA-N O=CC(=C)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@H]([C@H]1[C@@]32CO[C@H](CC3=O)C1(C)C)O NPC277669 L-Coclaurine (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol CHEMBL446211 160487 ZINC000000896120 NPC277669 C17H19NO3 285.14 -1.1136 2.89 2.236 1 3 61.72 6 3 21 0 InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1 LVVKXRQZSRUVPY-HNNXBMFYSA-N COc1cc2CCN[C@H](c2cc1O)Cc1ccc(cc1)O NPC107177 Leachianone A (2S)-5,7-dihydroxy-2-(4-hydroxy-2-methoxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one CHEMBL453642 44593449 ZINC000014711612 12590 NPC107177 C26H30O6 438.2 0.9214 3.66 3.83 1 3 96.22 14 3 32 0 InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,24+/m1/s1 YLTPWCZXKJSORQ-GYCJOSAFSA-N COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(=C)C)CC=C(C)C)c(cc2O)O NPC99428 Lecanindole B CHEMBL1087512 44605898 UNPD89779 NPC99428 C23H29NO2 351.22 0.6527 3.66 3.952 3 2 53.09 5 5 26 0 InChI=1S/C23H29NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,14,24,26H,9-13H2,1-4H3/t14-,21+,22+,23+/m0/s1 JQTRPSHLFTZYHC-SESVXGAZSA-N O=C1CC[C@]2([C@@](C1(C)C)(O)CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C NPC302191 Lecanindole D CHEMBL1076438 44605900 UNPD176619 NPC302191 C23H31NO2 353.24 0.083 3.66 4.559 3 3 56.25 6 5 26 0 InChI=1S/C23H31NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,14,18,24-26H,9-13H2,1-4H3/t14-,18+,21+,22+,23+/m0/s1 QJRNEHJGTLWRJJ-BVYMYZFFSA-N O[C@@H]1CC[C@]2([C@@](C1(C)C)(O)CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C NPC105648 Lecanoric Acid 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid CHEMBL1451874 99613 ZINC000000901518 33795 NPC105648 C16H14O7 318.07 -0.4278 2.45 3.092 3 4 124.29 10 2 23 0 InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21) HEMSJKZDHNSSEW-UHFFFAOYSA-N Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)O NPC473015 Lehmannin (2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one CHEMBL3600410 13831864 NPC473015 C25H28O5 408.19 0.9732 3.66 4.274 1 3 86.99 12 3 30 0 InChI=1S/C25H28O5/c1-14(2)5-6-16(15(3)4)11-20-21(27)10-9-19-23(29)13-24(30-25(19)20)18-8-7-17(26)12-22(18)28/h5,7-10,12,16,24,26-28H,3,6,11,13H2,1-2,4H3/t16?,24-/m0/s1 JUKXEUCJMRWMTL-ODOSRFNGSA-N CC(=CCC(C(=C)C)Cc1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1O)O)C NPC43169 L-Erythro-3-Hydroxyasparate (2S,3R)-2-amino-3-hydroxybutanedioic acid CHEMBL3317781 14463 UNPD89828 25767 NPC43169 C4H7NO5 149.03 -2.004 1.24 -4.471 6 4 120.85 7 0 10 0 InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1 YYLQUHNPNCGKJQ-NHYDCYSISA-N OC(=O)[C@@H]([C@@H](C(=O)O)N)O NPC470225 Lespebuergine G4 8-methyl-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL1835792 56657670 NPC470225 C26H30O4 406.21 2.8231 3.88 4.847 0 2 58.92 11 4 30 0 InChI=1S/C26H30O4/c1-14(2)6-8-17-11-20-23(12-22(17)27)29-13-21-19-10-16(5)24(28)18(9-7-15(3)4)25(19)30-26(20)21/h6-7,10-12,21,26-28H,8-9,13H2,1-5H3 RBWZJDQLHCNCDG-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)OCC1C2Oc2c1cc(c(c2CC=C(C)C)O)C)C NPC64908 Lespecyrtin B2 (E)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL559972 25208602 UNPD49191 NPC64908 C20H18O4 322.12 0.0845 3.22 3.735 1 2 66.76 7 3 24 0 InChI=1S/C20H18O4/c1-20(2)12-11-16-18(23)10-8-15(19(16)24-20)17(22)9-5-13-3-6-14(21)7-4-13/h3-12,21,23H,1-2H3/b9-5+ YXOJEXDPGBEHQJ-WEVVVXLNSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc(c2c1OC(C)(C)C=C2)O NPC259519 Lespecyrtin D1 4-[(3R)-7-hydroxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-6-methoxybenzene-1,3-diol CHEMBL554280 25208603 UNPD11861 NPC259519 C21H24O5 356.16 0.3173 3.22 2.833 0 3 79.15 10 3 26 0 InChI=1S/C21H24O5/c1-12(2)4-5-13-6-14-7-15(11-26-20(14)10-17(13)22)16-8-21(25-3)19(24)9-18(16)23/h4,6,8-10,15,22-24H,5,7,11H2,1-3H3/t15-/m0/s1 ZEYGPIZPJVPIMO-HNNXBMFYSA-N COc1cc([C@@H]2COc3c(C2)cc(c(c3)O)CC=C(C)C)c(cc1O)O NPC188578 Lespecyrtin E2 CHEMBL551303 25208755 UNPD136485 NPC188578 C30H32O5 472.22 2.5796 4.21 5.102 0 1 57.15 9 6 35 1 InChI=1S/C30H32O5/c1-16(2)7-8-18-24-21-15-32-23-14-22-17(9-11-29(3,4)34-22)13-20(23)26(21)33-27(24)19-10-12-30(5,6)35-28(19)25(18)31/h7,9-14,21,26,31H,8,15H2,1-6H3/t21-,26-/m0/s1 NTMZAWZAUXOLLI-LVXARBLLSA-N CC(=CCc1c2[C@@H]3COc4c([C@@H]3Oc2c2c(c1O)OC(C=C2)(C)C)cc1c(c4)OC(C=C1)(C)C)C NPC160196 Lespecyrtin E3 CHEMBL563180 25208431 UNPD196838 NPC160196 C30H34O5 474.24 3.0889 4.21 5.172 0 2 68.15 12 5 35 1 InChI=1S/C30H34O5/c1-16(2)7-9-18-13-21-24(14-23(18)31)33-15-22-25-19-11-12-30(5,6)35-29(19)26(32)20(10-8-17(3)4)28(25)34-27(21)22/h7-8,11-14,22,27,31-32H,9-10,15H2,1-6H3/t22-,27-/m0/s1 AJYSQFRTOQQIHC-CUNXSJBXSA-N CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1c1C=CC(Oc1c(c2CC=C(C)C)O)(C)C)C NPC80918 Lespecyrtin E4 CHEMBL557492 25208756 UNPD57275 NPC80918 C30H32O5 472.22 2.5796 4.21 5.102 0 1 57.15 9 6 35 1 InChI=1S/C30H32O5/c1-16(2)7-8-19-25(31)28-18(10-12-30(5,6)35-28)24-21-15-32-23-14-22-17(9-11-29(3,4)34-22)13-20(23)26(21)33-27(19)24/h7,9-14,21,26,31H,8,15H2,1-6H3/t21-,26-/m0/s1 MYOQMGSQVOTIII-LVXARBLLSA-N CC(=CCc1c2O[C@@H]3[C@H](c2c2c(c1O)OC(C=C2)(C)C)COc1c3cc2C=CC(Oc2c1)(C)C)C NPC97834 Lespecyrtin E5 CHEMBL560771 25208432 UNPD117493 NPC97834 C26H28O4 404.2 2.3138 3.88 4.777 0 1 47.92 8 5 30 0 InChI=1S/C26H28O4/c1-14(2)6-7-17-23(27)15(3)10-18-20-13-28-22-12-21-16(8-9-26(4,5)30-21)11-19(22)25(20)29-24(17)18/h6,8-12,20,25,27H,7,13H2,1-5H3/t20-,25-/m0/s1 UGKOYAUMAZQEFW-CPJSRVTESA-N CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C)COc1c3cc2C=CC(Oc2c1)(C)C)C NPC13005 Lespecyrtin E6 (6aR,11aR)-2-(3-hydroxy-3-methylbutyl)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL560646 25208757 UNPD112673 NPC13005 C25H30O5 410.21 0.7555 3.66 3.838 1 3 79.15 12 4 30 0 InChI=1S/C25H30O5/c1-14(2)5-6-17-20(26)8-7-16-19-13-29-22-12-21(27)15(9-10-25(3,4)28)11-18(22)24(19)30-23(16)17/h5,7-8,11-12,19,24,26-28H,6,9-10,13H2,1-4H3/t19-,24-/m0/s1 VTLAWTXYJBLWSZ-CYFREDJKSA-N CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1cc(CCC(O)(C)C)c(c2)O)C NPC101376 Lespecyrtin E7 CHEMBL550232 25208433 UNPD85366 NPC101376 C21H22O6 370.14 -1.1735 3.11 1.912 1 2 77.38 6 5 27 0 InChI=1S/C21H22O6/c1-21(2)19(23)5-10-4-12-16(8-15(10)27-21)25-9-13-11-6-18(24-3)14(22)7-17(11)26-20(12)13/h4,6-8,13,19-20,22-23H,5,9H2,1-3H3/t13-,19+,20-/m0/s1 SEIHXYPYVZURAM-SVIJTADQSA-N COc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1cc1c(c2)OC([C@@H](C1)O)(C)C NPC37183 Lespecyrtin F2 2,10-bis(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-3,8,9-triol CHEMBL551908 25208758 UNPD124600 NPC37183 C25H26O5 406.18 2.0773 3.66 4.299 0 3 83.06 11 4 30 0 InChI=1S/C25H26O5/c1-13(2)5-7-15-9-18-22(11-20(15)26)29-12-19-17-10-21(27)23(28)16(8-6-14(3)4)24(17)30-25(18)19/h5-6,9-11,26-28H,7-8,12H2,1-4H3 LGLLDPCJEPLYCU-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)OCc1c2oc2c1cc(c(c2CC=C(C)C)O)O)C NPC310130 Lespeflorin A1 (2S)-7-hydroxy-2-(4-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL563314 25243164 UNPD109944 NPC310130 C26H30O4 406.21 2.8092 3.88 5.319 1 1 55.76 12 3 30 1 InChI=1S/C26H30O4/c1-16(2)6-8-19-14-22-23(27)15-24(18-9-11-20(29-5)12-10-18)30-26(22)21(25(19)28)13-7-17(3)4/h6-7,9-12,14,24,28H,8,13,15H2,1-5H3/t24-/m0/s1 XGZTURSZEPLOKA-DEOSSOPVSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(c(c2)CC=C(C)C)O NPC149026 Lespeflorin A2 (2S)-7-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL551902 25243165 UNPD89114 NPC149026 C21H22O4 338.15 0.9318 3.33 3.849 1 1 55.76 8 3 25 0 InChI=1S/C21H22O4/c1-13(2)4-9-16-18(22)11-10-17-19(23)12-20(25-21(16)17)14-5-7-15(24-3)8-6-14/h4-8,10-11,20,22H,9,12H2,1-3H3/t20-/m0/s1 PAILWWPOJHGXTM-FQEVSTJZSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O NPC160821 Lespeflorin A3 (2S)-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL550552 25243166 UNPD71715 NPC160821 C30H34O4 458.25 3.7688 4.32 6.2 1 1 55.76 12 4 34 1 InChI=1S/C30H34O4/c1-18(2)7-9-22-16-24-25(31)17-27(33-29(24)23(28(22)32)11-8-19(3)4)20-10-12-26-21(15-20)13-14-30(5,6)34-26/h7-8,10,12-16,27,32H,9,11,17H2,1-6H3/t27-/m0/s1 SAZBMMMZQLNWMN-MHZLTWQESA-N CC(=CCc1c2O[C@@H](CC(=O)c2cc(c1O)CC=C(C)C)c1ccc2c(c1)C=CC(O2)(C)C)C NPC301276 Lespeflorin A4 (2S)-5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one CHEMBL559455 25243167 UNPD71627 NPC301276 C21H20O6 368.13 -0.4981 3.11 1.853 1 2 85.22 7 4 27 0 InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-15(24)19-14(23)9-17(26-20(13)19)12-5-4-11(22)8-16(12)25-3/h4-8,10,17,22,24H,9H2,1-3H3/t17-/m0/s1 QYFQIQNDWGAVKJ-KRWDZBQOSA-N COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c1C=CC(Oc1cc2O)(C)C NPC171651 Lespeflorin B1 (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL561905 25243246 UNPD117289 NPC171651 C25H28O5 408.19 1.7485 3.66 4.465 2 3 86.99 12 3 30 0 InChI=1S/C25H28O5/c1-14(2)5-7-16-11-18(9-10-20(16)26)25-24(29)23(28)19-12-17(8-6-15(3)4)21(27)13-22(19)30-25/h5-6,9-13,24-27,29H,7-8H2,1-4H3/t24-,25+/m0/s1 YELBDRXMPXVGQT-LOSJGSFVSA-N CC(=CCc1cc2c(cc1O)O[C@@H]([C@H](C2=O)O)c1ccc(c(c1)CC=C(C)C)O)C NPC35567 Lespeflorin B2 (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL564362 23958195 UNPD191824 NPC35567 C25H28O5 408.19 1.7485 3.66 4.465 2 3 86.99 12 3 30 0 InChI=1S/C25H28O5/c1-14(2)5-7-17-13-20-22(28)23(29)24(16-8-10-18(26)11-9-16)30-25(20)19(21(17)27)12-6-15(3)4/h5-6,8-11,13,23-24,26-27,29H,7,12H2,1-4H3/t23-,24+/m0/s1 ITVZAHAQSAAKJV-BJKOFHAPSA-N CC(=CCc1c2O[C@H](c3ccc(cc3)O)[C@H](C(=O)c2cc(c1O)CC=C(C)C)O)C NPC293286 Lespeflorin B3 (2R,3R)-3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL549408 25243247 UNPD179858 NPC293286 C30H36O5 476.26 3.6259 4.21 5.935 2 3 86.99 16 3 35 1 InChI=1S/C30H36O5/c1-17(2)7-10-20-15-22(12-14-25(20)31)29-28(34)27(33)24-16-21(11-8-18(3)4)26(32)23(30(24)35-29)13-9-19(5)6/h7-9,12,14-16,28-29,31-32,34H,10-11,13H2,1-6H3/t28-,29+/m0/s1 IKKCPYPLJMVWMP-URLMMPGGSA-N CC(=CCc1c2O[C@H](c3ccc(c(c3)CC=C(C)C)O)[C@H](C(=O)c2cc(c1O)CC=C(C)C)O)C NPC138288 Lespeflorin B4 (2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL562301 25243248 UNPD166141 NPC138288 C30H36O6 492.25 3.1656 4.1 4.972 2 4 107.22 17 3 36 0 InChI=1S/C30H36O6/c1-16(2)7-10-19-15-20(11-14-23(19)31)29-28(35)27(34)24-26(33)21(12-8-17(3)4)25(32)22(30(24)36-29)13-9-18(5)6/h7-9,11,14-15,28-29,31-33,35H,10,12-13H2,1-6H3/t28-,29+/m0/s1 HPUMCKZHBQPWBN-URLMMPGGSA-N CC(=CCc1c2O[C@H](c3ccc(c(c3)CC=C(C)C)O)[C@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)C NPC148545 Lespeflorin C2 (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-methoxyphenyl)propan-1-one CHEMBL560560 25243250 UNPD125835 NPC148545 C21H24O5 356.16 0.0862 3.22 3.526 2 3 86.99 13 2 26 0 InChI=1S/C21H24O5/c1-13(2)4-7-15-11-17(19(23)12-18(15)22)21(25)20(24)10-14-5-8-16(26-3)9-6-14/h4-6,8-9,11-12,20,22-24H,7,10H2,1-3H3/t20-/m0/s1 OQPMMZXQSPMSJV-FQEVSTJZSA-N COc1ccc(cc1)C[C@@H](C(=O)c1cc(CC=C(C)C)c(cc1O)O)O NPC245482 Lespeflorin C3 (2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one CHEMBL560625 25243322 UNPD16827 NPC245482 C21H24O5 356.16 0.0862 3.22 3.097 2 3 86.99 13 2 26 0 InChI=1S/C21H24O5/c1-13(2)4-7-15-11-17(20(26-3)12-18(15)23)21(25)19(24)10-14-5-8-16(22)9-6-14/h4-6,8-9,11-12,19,22-24H,7,10H2,1-3H3/t19-/m0/s1 XTDORSAGLFPXGX-IBGZPJMESA-N COc1cc(O)c(cc1C(=O)[C@H](Cc1ccc(cc1)O)O)CC=C(C)C NPC70859 Lespeflorin C6 (2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one CHEMBL560044 25243325 UNPD109931 NPC70859 C25H30O5 410.21 1.5551 3.66 4.477 2 4 97.99 16 2 30 0 InChI=1S/C25H30O5/c1-15(2)5-9-18-14-21(24(29)20(23(18)28)12-6-16(3)4)25(30)22(27)13-17-7-10-19(26)11-8-17/h5-8,10-11,14,22,26-29H,9,12-13H2,1-4H3/t22-/m0/s1 VMDPAFNBQPVUSZ-QFIPXVFZSA-N CC(=CCc1cc(C(=O)[C@H](Cc2ccc(cc2)O)O)c(c(c1O)CC=C(C)C)O)C NPC61258 Lespeflorin C7 (2S)-2-hydroxy-3-(4-hydroxyphenyl)-1-(7-methoxy-2,2-dimethylchromen-6-yl)propan-1-one CHEMBL560626 25243326 UNPD54842 NPC61258 C21H22O5 354.15 -0.4231 3.22 3.027 2 2 75.99 10 3 26 0 InChI=1S/C21H22O5/c1-21(2)9-8-14-11-16(19(25-3)12-18(14)26-21)20(24)17(23)10-13-4-6-15(22)7-5-13/h4-9,11-12,17,22-23H,10H2,1-3H3/t17-/m0/s1 CSJQGXKXWYTHHQ-KRWDZBQOSA-N COc1cc2OC(C)(C)C=Cc2cc1C(=O)[C@H](Cc1ccc(cc1)O)O NPC39195 Lespeflorin D1 (3R)-7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL554273 25227610 UNPD161682 NPC39195 C26H30O5 422.21 2.2314 3.77 4.189 1 2 75.99 13 3 31 0 InChI=1S/C26H30O5/c1-15(2)6-8-18-22(27)12-10-17(25(18)30-5)21-14-31-26-19(9-7-16(3)4)23(28)13-11-20(26)24(21)29/h6-7,10-13,21,27-28H,8-9,14H2,1-5H3/t21-/m0/s1 XCHYGHACCAXWJR-NRFANRHFSA-N COc1c(ccc(c1CC=C(C)C)O)[C@@H]1COc2c(C1=O)ccc(c2CC=C(C)C)O NPC229442 Lespeflorin E1 3-(4-hydroxy-2,3-dimethoxyphenyl)-8-methoxy-2H-chromen-7-ol CHEMBL560441 25243078 UNPD187415 NPC229442 C18H18O6 330.11 -0.9463 2.78 1.303 0 2 77.38 9 3 24 0 InChI=1S/C18H18O6/c1-21-16-12(5-7-14(20)18(16)23-3)11-8-10-4-6-13(19)17(22-2)15(10)24-9-11/h4-8,19-20H,9H2,1-3H3 KQIIEUWMLQSINE-UHFFFAOYSA-N COc1c(ccc(c1OC)O)C1=Cc2c(OC1)c(OC)c(cc2)O NPC272722 Lespeflorin F1 2-(4-hydroxy-2,3-dimethoxyphenyl)-7-methoxy-1-benzofuran-6-ol CHEMBL564683 25242926 UNPD183468 NPC272722 C17H16O6 316.09 -1.2301 2.67 1.526 0 2 81.29 9 3 23 0 InChI=1S/C17H16O6/c1-20-15-10(5-7-12(19)17(15)22-3)13-8-9-4-6-11(18)16(21-2)14(9)23-13/h4-8,18-19H,1-3H3 JPIDUHLSGGDKPQ-UHFFFAOYSA-N COc1c(O)ccc(c1OC)c1oc2c(c1)ccc(c2OC)O NPC247973 Lespeflorin F2 4-[6-hydroxy-3-(hydroxymethyl)-5-methoxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol CHEMBL560442 25243079 UNPD146504 NPC247973 C21H22O6 370.14 -0.1581 3.11 1.901 1 4 103.29 12 3 27 0 InChI=1S/C21H22O6/c1-11(2)4-6-14-19(25)18(26-3)9-15-16(10-22)20(27-21(14)15)13-7-5-12(23)8-17(13)24/h4-5,7-9,22-25H,6,10H2,1-3H3 CKVPUAIEQLSMGP-UHFFFAOYSA-N COc1cc2c(CO)c(oc2c(c1O)CC=C(C)C)c1ccc(cc1O)O NPC280092 Lespeflorin G1 (6aR,11aR)-8-methoxy-4-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL552510 25242927 UNPD121828 NPC280092 C21H22O5 354.15 0.2519 3.22 2.821 0 2 68.15 8 4 26 0 InChI=1S/C21H22O5/c1-11(2)4-5-12-16(22)7-6-13-20(12)25-10-15-14-8-19(24-3)17(23)9-18(14)26-21(13)15/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21-/m0/s1 SVGUEYZRBQMTPO-BTYIYWSLSA-N COc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1ccc(c2CC=C(C)C)O NPC280653 Lespeflorin G10 (6aR,11aR)-8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL550775 25242998 UNPD41931 NPC280653 C21H22O4 338.15 0.9457 3.33 3.377 0 2 58.92 7 4 25 0 InChI=1S/C21H22O4/c1-11(2)4-6-15-19(23)12(3)8-16-17-10-24-18-9-13(22)5-7-14(18)20(17)25-21(15)16/h4-5,7-9,17,20,22-23H,6,10H2,1-3H3/t17-,20-/m0/s1 ZEHIHNBSUKPKMF-PXNSSMCTSA-N CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C)COc1c3ccc(c1)O)C NPC16269 Lespeflorin G11 CHEMBL564950 25243327 UNPD172033 NPC16269 C25H26O5 406.18 1.2115 3.66 3.702 0 2 68.15 8 5 30 0 InChI=1S/C25H26O5/c1-13(2)5-6-14-9-17-21(11-19(14)26)28-12-18-16-10-20(27)24-15(22(16)29-23(17)18)7-8-25(3,4)30-24/h5,7-11,18,23,26-27H,6,12H2,1-4H3/t18-,23-/m0/s1 RUXZLRGFTZAFJO-MBSDFSHPSA-N CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1cc(c1c2C=CC(O1)(C)C)O)C NPC21776 Lespeflorin G12 CHEMBL562225 25243328 UNPD168684 NPC21776 C21H20O5 352.13 -0.2574 3.22 2.751 0 1 57.15 5 5 26 0 InChI=1S/C21H20O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,15,18,22H,10H2,1-3H3/t15-,18-/m0/s1 VWRAKYMXGMVCQG-YJBOKZPZSA-N COc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc(c1c2C=CC(O1)(C)C)O NPC47633 Lespeflorin G2 (6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol CHEMBL562031 25243080 UNPD96000 NPC47633 C26H30O5 422.21 2.1293 3.77 4.291 0 2 68.15 12 4 31 0 InChI=1S/C26H30O5/c1-14(2)6-8-16-10-19-23(12-21(16)27)30-13-20-18-11-22(28)26(29-5)17(9-7-15(3)4)24(18)31-25(19)20/h6-7,10-12,20,25,27-28H,8-9,13H2,1-5H3/t20-,25-/m0/s1 VFTCTZLSYLIKOO-CPJSRVTESA-N COc1c(O)cc2c(c1CC=C(C)C)O[C@@H]1[C@H]2COc2c1cc(CC=C(C)C)c(c2)O NPC63879 Lespeflorin G3 (6aR,11aR)-1,9-dimethoxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol CHEMBL555351 25242995 UNPD130544 NPC63879 C27H32O6 452.22 2.0775 3.77 3.847 0 2 77.38 14 4 33 0 InChI=1S/C27H32O6/c1-14(2)7-9-16-20(28)12-22-23(26(16)31-6)27-19(13-32-22)18-11-21(29)25(30-5)17(24(18)33-27)10-8-15(3)4/h7-8,11-12,19,27-29H,9-10,13H2,1-6H3/t19-,27+/m0/s1 HZCGTSDDHHPRDX-UZTOHYMASA-N COc1c(CC=C(C)C)c(O)cc2c1[C@@H]1Oc3c([C@@H]1CO2)cc(c(c3CC=C(C)C)OC)O NPC27187 Lespeflorin G4 (6aR,11aR)-8-methyl-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL562032 25243081 UNPD144315 NPC27187 C26H30O4 406.21 2.8231 3.88 4.847 0 2 58.92 11 4 30 0 InChI=1S/C26H30O4/c1-14(2)6-8-17-11-20-23(12-22(17)27)29-13-21-19-10-16(5)24(28)18(9-7-15(3)4)25(19)30-26(20)21/h6-7,10-12,21,26-28H,8-9,13H2,1-5H3/t21-,26-/m0/s1 RBWZJDQLHCNCDG-LVXARBLLSA-N CC(=CCc1cc2c(cc1O)OC[C@@H]1[C@H]2Oc2c1cc(c(c2CC=C(C)C)O)C)C NPC12875 Lespeflorin G5 (6aR,11aR)-8-methyl-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL563349 25227611 UNPD2615 NPC12875 C26H30O4 406.21 2.8231 3.88 4.847 0 2 58.92 11 4 30 0 InChI=1S/C26H30O4/c1-14(2)6-8-17-22(27)11-10-19-24(17)29-13-21-20-12-16(5)23(28)18(9-7-15(3)4)25(20)30-26(19)21/h6-7,10-12,21,26-28H,8-9,13H2,1-5H3/t21-,26-/m0/s1 XQHLJEHHIHCILO-LVXARBLLSA-N CC(=CCc1c(O)ccc2c1OC[C@@H]1[C@H]2Oc2c1cc(c(c2CC=C(C)C)O)C)C NPC476166 Lespeflorin G6 (6aR,11aR)-9-methoxy-8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol CHEMBL550223 45270490 NPC476166 C22H24O4 352.17 1.3542 3.44 3.896 0 1 47.92 8 4 26 0 InChI=1S/C22H24O4/c1-12(2)5-7-16-20(24-4)13(3)9-17-18-11-25-19-10-14(23)6-8-15(19)21(18)26-22(16)17/h5-6,8-10,18,21,23H,7,11H2,1-4H3/t18-,21-/m0/s1 AUTKSCVETOWBRA-RXVVDRJESA-N COc1c(C)cc2c(c1CC=C(C)C)O[C@@H]1[C@H]2COc2c1ccc(c2)O NPC45257 Lespeflorin G7 (6aR,11aR)-8-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL560103 25243162 UNPD55829 NPC45257 C21H22O5 354.15 0.2519 3.22 2.821 0 2 68.15 8 4 26 0 InChI=1S/C21H22O5/c1-11(2)4-6-14-19(23)18(24-3)9-15-16-10-25-17-8-12(22)5-7-13(17)20(16)26-21(14)15/h4-5,7-9,16,20,22-23H,6,10H2,1-3H3/t16-,20-/m0/s1 JZCLWJAANXMNAY-JXFKEZNVSA-N COc1cc2[C@@H]3COc4c([C@@H]3Oc2c(c1O)CC=C(C)C)ccc(c4)O NPC12641 Lespeflorin G8 (6aR,11aR)-3,9-dimethoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-ol CHEMBL550774 25242997 UNPD136934 NPC12641 C22H24O5 368.16 0.6604 3.33 3.34 0 1 57.15 9 4 27 0 InChI=1S/C22H24O5/c1-12(2)5-7-15-21-16(10-18(23)22(15)25-4)17-11-26-19-9-13(24-3)6-8-14(19)20(17)27-21/h5-6,8-10,17,20,23H,7,11H2,1-4H3/t17-,20-/m0/s1 KSFWNDOCIUMRTJ-PXNSSMCTSA-N COc1c(O)cc2c(c1CC=C(C)C)O[C@@H]1[C@H]2COc2c1ccc(c2)OC NPC93323 Lespeflorin G9 (6aR,11aR)-3,8-dimethoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol CHEMBL561040 25243163 UNPD101985 NPC93323 C22H24O5 368.16 0.6604 3.33 3.34 0 1 57.15 9 4 27 0 InChI=1S/C22H24O5/c1-12(2)5-7-15-20(23)19(25-4)10-16-17-11-26-18-9-13(24-3)6-8-14(18)21(17)27-22(15)16/h5-6,8-10,17,21,23H,7,11H2,1-4H3/t17-,21-/m0/s1 VTOUUGNAMKWJPH-UWJYYQICSA-N COc1cc2[C@@H]3COc4c([C@@H]3Oc2c(c1O)CC=C(C)C)ccc(c4)OC NPC277480 Lespeflorin H1 3-methoxy-10-(3-methylbut-2-enyl)-6H-[1]benzofuro[3,2-c]chromene-8,9-diol CHEMBL565008 25242999 UNPD111986 NPC277480 C21H20O5 352.13 0.6084 3.22 3.348 0 2 72.06 8 4 26 0 InChI=1S/C21H20O5/c1-11(2)4-6-14-19(23)17(22)9-15-16-10-25-18-8-12(24-3)5-7-13(18)20(16)26-21(14)15/h4-5,7-9,22-23H,6,10H2,1-3H3 CVWBRDWJOWRQRY-UHFFFAOYSA-N COc1ccc2c(c1)OCc1c2oc2c1cc(c(c2CC=C(C)C)O)O NPC310794 Lespeflorin H2 CHEMBL550432 25227612 UNPD175694 NPC310794 C21H18O5 350.12 0.0991 3.22 2.849 0 1 61.06 5 5 26 0 InChI=1S/C21H18O5/c1-21(2)7-6-13-19-14(9-16(22)20(13)26-21)15-10-24-17-8-11(23-3)4-5-12(17)18(15)25-19/h4-9,22H,10H2,1-3H3 AMXXXMGWYLGBLR-UHFFFAOYSA-N COc1ccc2c(c1)OCc1c2oc2c1cc(c1c2C=CC(O1)(C)C)O NPC218533 Lespeflorin I1 3,8,9-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one CHEMBL557283 25243000 UNPD11554 NPC218533 C20H16O6 352.09 0.2513 3 2.888 1 3 100.13 7 4 26 0 InChI=1S/C20H16O6/c1-9(2)3-4-10-5-12-17(7-13(10)21)26-20(24)18-11-6-14(22)15(23)8-16(11)25-19(12)18/h3,5-8,21-23H,4H2,1-2H3 QQFZXERRGYMNKV-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1cc(c(c2)O)O)C NPC78830 Lespeflorin I2 3,8,9-trihydroxy-2,10-bis(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one CHEMBL564881 25243392 UNPD66345 NPC78830 C25H24O6 420.16 2.1287 3.55 4.358 1 3 100.13 11 4 31 0 InChI=1S/C25H24O6/c1-12(2)5-7-14-9-16-20(11-18(14)26)30-25(29)21-17-10-19(27)22(28)15(8-6-13(3)4)23(17)31-24(16)21/h5-6,9-11,26-28H,7-8H2,1-4H3 RBMYHWVIWHGISG-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1cc(c(c2CC=C(C)C)O)O)C NPC261471 Lespeflorin I3 8,9-dihydroxy-3-methoxy-10-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one CHEMBL561441 25243076 UNPD102529 NPC261471 C21H18O6 366.11 0.6598 3.11 3.407 1 2 89.13 8 4 27 0 InChI=1S/C21H18O6/c1-10(2)4-6-13-18(23)15(22)9-14-17-20(27-19(13)14)12-7-5-11(25-3)8-16(12)26-21(17)24/h4-5,7-9,22-23H,6H2,1-3H3 OCSVLSKWXCFMKU-UHFFFAOYSA-N COc1ccc2c(c1)oc(=O)c1c2oc2c1cc(c(c2CC=C(C)C)O)O NPC47905 Lespeflorin J1 [(6aR,11aR)-3,9-dihydroxy-4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone CHEMBL556062 25243393 UNPD64159 NPC47905 C50H52O10 812.36 3.6768 5.86 8.284 1 6 170.05 25 7 60 3 InChI=1S/C50H52O10/c1-24(2)9-13-28-19-34(40(53)22-39(28)52)50-42(35-21-41(54)44(56)31(48(35)60-50)16-12-27(7)8)45(57)36-20-33-37-23-58-46-29(14-10-25(3)4)38(51)18-17-32(46)49(37)59-47(33)30(43(36)55)15-11-26(5)6/h9-12,17-22,37,49,51-56H,13-16,23H2,1-8H3/t37-,49-/m0/s1 KYGKFGJZDFSTOO-HNKXTRRSSA-N CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C(=O)c1c(oc2c1cc(O)c(c2CC=C(C)C)O)c1cc(CC=C(C)C)c(cc1O)O)COc1c3ccc(c1CC=C(C)C)O)C NPC304322 Lespeflorin J3 [(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,6-dihydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone CHEMBL557191 25243394 UNPD71894 NPC304322 C50H52O10 812.36 3.6768 5.86 8.284 1 6 170.05 25 7 60 3 InChI=1S/C50H52O10/c1-24(2)9-13-28-17-33(40(53)21-38(28)51)50-43(35-20-41(54)45(56)31(48(35)60-50)16-12-27(7)8)46(57)36-19-32-37-23-58-42-22-39(52)29(14-10-25(3)4)18-34(42)49(37)59-47(32)30(44(36)55)15-11-26(5)6/h9-12,17-22,37,49,51-56H,13-16,23H2,1-8H3/t37-,49-/m0/s1 BEZJLLIBPJHWLI-HNKXTRRSSA-N CC(=CCc1c2O[C@@H]3[C@H](c2cc(c1O)C(=O)c1c(oc2c1cc(O)c(c2CC=C(C)C)O)c1cc(CC=C(C)C)c(cc1O)O)COc1c3cc(CC=C(C)C)c(c1)O)C NPC188677 Letestuianin C 1,7-bis(4-hydroxyphenyl)heptane-3,5-dione CHEMBL443146 9796792 UNPD114237 26752 NPC188677 C19H20O4 312.14 -1.219 3.11 3.653 2 2 74.6 10 2 23 0 InChI=1S/C19H20O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,20-21H,5-6,11-13H2 KTRRXJQAOOYSDA-UHFFFAOYSA-N O=C(CC(=O)CCc1ccc(cc1)O)CCc1ccc(cc1)O NPC100998 Leucosceptoside A [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL450121 10394343 UNPD184777 12719 NPC100998 C30H38O15 638.22 -3.8893 3.11 -0.112 11 8 234.29 22 4 45 3 InChI=1S/C30H38O15/c1-14-23(36)24(37)25(38)30(42-14)45-28-26(39)29(41-10-9-16-3-6-17(32)19(34)11-16)43-21(13-31)27(28)44-22(35)8-5-15-4-7-18(33)20(12-15)40-2/h3-8,11-12,14,21,23-34,36-39H,9-10,13H2,1-2H3/b8-5+/t14-,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1 ZMYQRHSOVRDQDL-CPPDSBOHSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC131450 Leucovorin (2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid CHEMBL1679 6006 NPC131450 C20H23N7O7 473.17 -3.7521 2.12 -0.04 14 8 216.54 14 3 34 3 InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1 VVIAGPKUTFNRDU-ABLWVSNPSA-N O=CN1C(CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(O)nc(=N)[nH]2 NPC78427 Leukamenin E CHEMBL562257 45267324 ZINC000095912804 NPC78427 C22H32O5 376.22 -0.115 3.33 2.281 5 2 83.83 8 4 27 0 InChI=1S/C22H32O5/c1-11-13-6-7-14-21(5)9-8-17(27-12(2)23)20(3,4)15(21)10-16(24)22(14,18(11)25)19(13)26/h13-17,19,24,26H,1,6-10H2,2-5H3/t13-,14-,15+,16+,17-,19+,21-,22-/m0/s1 FWHAVXHOWGXALS-OACISFLYSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)O)C NPC124802 Levallorphan CHEMBL1254682 5359371 NPC124802 C19H25NO 283.19 -0.3827 3.33 4.303 1 1 23.47 3 4 21 0 InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1 OZYUPQUCAUTOBP-QXAKKESOSA-N C=CCN1CC[C@@]23[C@H]([C@H]1Cc1c3cc(cc1)O)CCCC2 NPC295832 Levocarnitine (3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate CHEMBL1149 10917 UNPD9107 NPC295832 C7H15NO3 161.11 -2.5189 1.79 -1.741 3 1 60.36 9 0 11 0 InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 PHIQHXFUZVPYII-ZCFIWIBFSA-N O[C@@H](C[N+](C)(C)C)CC(=O)[O-] NPC161593 Levodopa (2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate CHEMBL1009 6971033;6047 UNPD186518 NPC161593 C9H11NO4 197.07 -2.005 1.9 -2.111 3 4 103.78 7 1 14 0 InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 WTDRDQBEARUVNC-LURJTMIESA-N OC(=O)[C@H](Cc1ccc(c(c1)O)O)N NPC14849 Levomefolic Acid (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid CHEMBL1231574 444412 ZINC000002005305 29681 NPC14849 C20H25N7O6 459.19 -2.9329 2.23 1.129 13 8 199.47 14 3 33 2 InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1 ZNOVTXRBGFNYRX-STQMWFEESA-N OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(O)nc(=N)[nH]2 NPC176309 Levomenthol (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol CHEMBL470670 16666 UNPD141927 41425 NPC176309 C10H20O 156.15 0.6563 2.45 3.211 1 1 20.23 5 1 11 0 InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 NOOLISFMXDJSKH-KXUCPTDWSA-N C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C NPC197239 Levothyroxine (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid CHEMBL1624 5819;25201348 UNPD116769 NPC197239 C15H11I4NO4 776.69 3.9816 2.12 2.847 3 3 92.78 12 2 24 0 InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 XUIIKFGFIJCVMT-LBPRGKRZSA-N OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N NPC7814 Levulinic Acid 4-oxopentanoic acid CHEMBL1235931 11579 UNPD88387 NPC7814 C5H8O3 116.05 -0.4241 1.68 -0.445 3 1 54.37 5 0 8 0 InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) JOOXCMJARBKPKM-UHFFFAOYSA-N CC(=O)CCC(=O)O NPC277475 L-Fucose (3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol CHEMBL469449 17106 32779 NPC277475 C6H12O5 164.07 -2.0134 1.57 -0.994 5 4 90.15 5 1 11 0 InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 SHZGCJCMOBCMKK-DHVFOXMCSA-N O[C@@H]1[C@H](C)OC([C@H]([C@@H]1O)O)O NPC137958 L-Glutamate (2S)-2-azaniumyl-5-hydroxy-5-oxopentanoate CHEMBL575060 44272391;33032;88747398 UNPD112821 NPC137958 C5H9NO4 147.05 -1.6398 1.46 -3.349 5 3 100.62 7 0 10 0 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 WHUUTDBJXJRKMK-VKHMYHEASA-N OC(=O)CC[C@@H](C(=O)O)N NPC187616 Licarin A 2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol CHEMBL463526 5281836 ZINC000004098822 NPC187616 C20H22O4 326.15 0.2723 3.22 4.363 0 1 47.92 9 3 24 0 InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m0/s1 ITDOFWOJEDZPCF-FNINDUDTSA-N C/C=C/c1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc(c(c1)OC)O NPC49603 Licarine A 2-methoxy-4-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol CHEMBL259731 6442393 ZINC000000900152 12743 NPC49603 C20H22O4 326.15 0.2723 3.22 4.363 0 1 47.92 9 3 24 0 InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+/t12-,19-/m1/s1 ITDOFWOJEDZPCF-OTBILJLCSA-N C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c1ccc(c(c1)OC)O NPC90083 Licarine B 5-[(2R,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole CHEMBL259386 6441061 UNPD107518 NPC90083 C20H20O4 324.14 0.4817 3.22 4.809 0 0 36.92 6 4 24 0 InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/b5-4+/t12-,19-/m1/s1 DMMQXURQRMNSBM-YZAYTREXSA-N C/C=C/c1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c1ccc2c(c1)OCO2 NPC23870 Licoagrochacone A (E)-3-[4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL139702 5318998 ZINC000003873123 12764 NPC23870 C21H22O4 338.15 0.7466 3.33 4.443 1 2 66.76 11 2 25 0 InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+ KAZSKMJFUPEHHW-DHZHZOJOSA-N C=CC(c1cc(/C=C/C(=O)c2ccc(cc2)O)c(cc1O)OC)(C)C NPC169250 Licoagrochalcone A (E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one CHEMBL229885 11099375 UNPD156740 12745 NPC169250 C20H20O4 324.14 0.5938 3.22 4.234 1 3 77.76 10 2 24 0 InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3/b10-5+ TVUGLERLRIQATC-BJMVGYQFSA-N CC(=CCc1cc(/C=C/C(=O)c2ccc(cc2O)O)ccc1O)C NPC156955 Licoagrone 2-[4,5-dihydroxy-2-[(Z)-[6-hydroxy-7-(3-methylbut-2-enyl)-3-oxo-1-benzofuran-2-ylidene]methyl]phenyl]-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(3-methylbut-2-enyl)-1-benzofuran-3-one CHEMBL2437367 5318993 12751 NPC156955 C45H42O10 742.28 1.9672 5.31 7.324 3 5 170.82 21 6 55 1 InChI=1S/C45H42O10/c1-23(2)7-10-26-17-28(12-15-34(26)46)43(52)45(44(53)32-18-27(11-8-24(3)4)36(48)22-39(32)55-45)33-21-38(50)37(49)19-29(33)20-40-41(51)31-14-16-35(47)30(42(31)54-40)13-9-25(5)6/h7-9,12,14-22,46-50H,10-11,13H2,1-6H3/b40-20- MEJLVLSNRYLDSG-MDCVPAOJSA-N CC(=CCc1cc2c(cc1O)OC(C2=O)(C(=O)c1ccc(c(c1)CC=C(C)C)O)c1cc(O)c(cc1/C=C/1\Oc2c(C1=O)ccc(c2CC=C(C)C)O)O)C NPC110419 Licochalcone B (E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL2437372 5318999 ZINC000006483435 12761 NPC110419 C16H14O5 286.08 -1.3354 2.67 2.109 1 3 86.99 8 2 21 0 InChI=1S/C16H14O5/c1-21-16-11(5-9-14(19)15(16)20)4-8-13(18)10-2-6-12(17)7-3-10/h2-9,17,19-20H,1H3/b8-4+ DRDRYGIIYOPBBZ-XBXARRHUSA-N COc1c(/C=C/C(=O)c2ccc(cc2)O)ccc(c1O)O NPC27643 Licochalcone C (E)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL141207 9840805 ZINC000014819151 12762 NPC27643 C21H22O4 338.15 1.0023 3.33 4.113 1 2 66.76 11 2 25 0 InChI=1S/C21H22O4/c1-14(2)4-11-18-20(24)13-8-16(21(18)25-3)7-12-19(23)15-5-9-17(22)10-6-15/h4-10,12-13,22,24H,11H2,1-3H3/b12-7+ WBDNTJSRHDSPSR-KPKJPENVSA-N COc1c(/C=C/C(=O)c2ccc(cc2)O)ccc(c1CC=C(C)C)O NPC157133 Licochalcone D (E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one CHEMBL1644932 10473311 UNPD74323 12763 NPC157133 C21H22O5 354.15 0.542 3.22 3.579 1 3 86.99 12 2 26 0 InChI=1S/C21H22O5/c1-13(2)4-5-15-12-16(8-10-18(15)23)17(22)9-6-14-7-11-19(24)20(25)21(14)26-3/h4,6-12,23-25H,5H2,1-3H3/b9-6+ RETRVWFVEFCGOK-RMKNXTFCSA-N COc1c(/C=C/C(=O)c2ccc(c(c2)CC=C(C)C)O)ccc(c1O)O NPC24394 Licochalcone E (E)-3-[4-hydroxy-2-methoxy-5-[(2S)-3-methylbut-3-en-2-yl]phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL1779057 46209991 UNPD166165 NPC24394 C21H22O4 338.15 0.684 3.33 4.093 1 2 66.76 11 2 25 0 InChI=1S/C21H22O4/c1-13(2)14(3)18-11-16(21(25-4)12-20(18)24)7-10-19(23)15-5-8-17(22)9-6-15/h5-12,14,22,24H,1H2,2-4H3/b10-7+/t14-/m0/s1 SWPKMTGYQGHLJS-RNVIBTMRSA-N COc1cc(O)c(cc1/C=C/C(=O)c1ccc(cc1)O)[C@H](C(=C)C)C NPC226644 Licocoumarone 4-[6-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol CHEMBL611368 503731 ZINC000003648307 12765 NPC226644 C20H20O5 340.13 0.2906 3.11 2.921 0 3 83.06 10 3 25 0 InChI=1S/C20H20O5/c1-11(2)4-6-14-17(23)10-19-15(20(14)24-3)9-18(25-19)13-7-5-12(21)8-16(13)22/h4-5,7-10,21-23H,6H2,1-3H3 CNPMAFLUEHEXRE-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)cc2c1cc(o2)c1ccc(cc1O)O NPC172986 Licoflavone B 7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL3125437 11349817 ZINC000013485410 12769 NPC172986 C25H26O4 390.18 2.3306 3.77 5.47 1 2 66.76 11 3 29 1 InChI=1S/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3 GLDVIKFETPAZNV-UHFFFAOYSA-N CC(=CCc1cc2c(=O)cc(oc2cc1O)c1ccc(c(c1)CC=C(C)C)O)C NPC24821 Licoflavonol 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL600185 5481964 ZINC000014762755 27614 NPC24821 C20H18O6 354.11 -0.4635 3 3.385 2 4 107.22 9 3 26 0 InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3 TVMHBSODLWMMMV-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O)C NPC93962 Licoricidin 4-[(3R)-7-hydroxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol CHEMBL1929043 480865 ZINC000005854565 NPC93962 C26H32O5 424.22 2.1947 3.77 4.303 0 3 79.15 14 3 31 0 InChI=1S/C26H32O5/c1-15(2)6-8-19-22(27)11-10-18(25(19)29)17-12-21-24(31-14-17)13-23(28)20(26(21)30-5)9-7-16(3)4/h6-7,10-11,13,17,27-29H,8-9,12,14H2,1-5H3/t17-/m0/s1 GBRZTUJCDFSIHM-KRWDZBQOSA-N COc1c2C[C@@H](COc2cc(c1CC=C(C)C)O)c1ccc(c(c1O)CC=C(C)C)O NPC265480 Licuroside (E)-1-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL1940910 14282455 UNPD81705 NPC265480 C26H30O13 550.17 -4.4392 2.89 0.319 10 8 215.83 17 4 39 1 InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-6-7-16(18(31)9-15)17(30)8-3-13-1-4-14(29)5-2-13/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1 NIZFPXZQERMCLE-KVFWHIKKSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO NPC2432 L-Ido-1-Deoxynojirimycin (2S,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol CHEMBL175901 10888248 UNPD10697 NPC2432 C6H13NO4 163.08 -2.44 1.57 -0.929 5 5 92.95 5 1 11 0 InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1 LXBIFEVIBLOUGU-UNTFVMJOSA-N OC[C@@H]1NC[C@@H]([C@H]([C@@H]1O)O)O NPC112571 Ligraminol A (2S,3R,4S,5S)-2-(3,4-dimethoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolane CHEMBL1928001 56599264 UNPD203978 NPC112571 C23H30O6 402.2 -0.2471 3.33 3.524 1 0 55.38 14 3 29 0 InChI=1S/C23H30O6/c1-13-14(2)22(16-11-19(26-5)23(28-7)20(12-16)27-6)29-21(13)15-8-9-17(24-3)18(10-15)25-4/h8-14,21-22H,1-7H3/t13-,14+,21+,22+/m1/s1 FUFHSLKNBJRCDG-RUGJYQHNSA-N COc1cc(ccc1OC)[C@H]1O[C@@H]([C@H]([C@H]1C)C)c1cc(OC)c(c(c1)OC)OC NPC118385 Ligraminol B (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL1928002 56600271 UNPD203984 NPC118385 C28H38O14 598.23 -4.6392 3 -1.33 8 7 206.22 22 4 42 2 InChI=1S/C28H38O14/c1-36-16-5-12(6-17(37-2)21(16)31)26-14(9-29)15(11-40-28-25(35)24(34)23(33)20(10-30)41-28)27(42-26)13-7-18(38-3)22(32)19(8-13)39-4/h5-8,14-15,20,23-35H,9-11H2,1-4H3/t14-,15-,20-,23-,24+,25-,26+,27+,28-/m1/s1 FHFLZYGQOCDSKY-FCEOPEINSA-N OC[C@H]1[C@@H](O[C@H]([C@@H]1CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O NPC279379 Ligraminol C [(1R,2R)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propyl] acetate CHEMBL1928003 56599265 UNPD203977 NPC279379 C23H28O6 400.19 0.4671 3.33 5.239 2 0 63.22 16 2 29 1 InChI=1S/C23H28O6/c1-7-8-17-9-11-20(21(13-17)26-5)28-15(2)23(29-16(3)24)18-10-12-19(25-4)22(14-18)27-6/h7-15,23H,1-6H3/b8-7-/t15-,23+/m1/s1 PYVVKTYHVHGNMI-ZJTDORCHSA-N C/C=C\c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)OC(=O)C)C NPC71090 Ligraminol D (2S)-3-(3,4-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-ol CHEMBL1928004 56599266 UNPD203981 NPC71090 C21H28O6 376.19 -1.4205 3.11 2.677 2 2 77.38 16 2 27 1 InChI=1S/C21H28O6/c1-24-18-8-7-16(13-20(18)25-2)11-17(14-23)27-19-9-6-15(5-4-10-22)12-21(19)26-3/h6-9,12-13,17,22-23H,4-5,10-11,14H2,1-3H3/t17-/m0/s1 MWNKZXPDVFFATH-KRWDZBQOSA-N OCCCc1ccc(c(c1)OC)O[C@@H](Cc1ccc(c(c1)OC)OC)CO NPC133600 Ligustilide (3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one CHEMBL481246 5319022 ZINC000002386261 43333 NPC133600 C12H14O2 190.1 0.8112 2.56 2.819 2 0 26.3 3 2 14 0 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8- IQVQXVFMNOFTMU-FLIBITNWSA-N CCC/C=C/1\OC(=O)C2=C1CCC=C2 NPC76145 Limonene (4R)-1-methyl-4-prop-1-en-2-ylcyclohexene CHEMBL449062 440917 UNPD77338 33030 NPC76145 C10H16 136.13 2.1424 2.56 3.729 0 0 0 3 1 10 0 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 XMGQYMWWDOXHJM-JTQLQIEISA-N CC1=CC[C@@H](CC1)C(=C)C NPC305016 Limonin CHEMBL517449 179651 ZINC000004096134 39258 NPC305016 C26H30O8 470.19 -0.4484 3.44 1.644 7 0 104.57 5 7 34 0 InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 KBDSLGBFQAGHBE-MSGMIQHVSA-N O=C1OC[C@]23[C@H](C1)OC([C@@H]2CC(=O)[C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C NPC180871 Linalool 3,7-dimethylocta-1,6-dien-3-ol CHEMBL25306 6549 40348 NPC180871 C10H18O 154.14 2.4692 2.45 2.468 1 1 20.23 8 0 11 0 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 CDOSHBSSFJOMGT-UHFFFAOYSA-N C=CC(CCC=C(C)C)(O)C NPC68889 Linalool (+) (3R)-3,7-dimethylocta-1,6-dien-3-ol CHEMBL235672 443158 UNPD106513 34293 NPC68889 C10H18O 154.14 2.4692 2.45 2.468 1 1 20.23 8 0 11 0 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1 CDOSHBSSFJOMGT-JTQLQIEISA-N C=C[C@@](CCC=C(C)C)(O)C NPC205143 Linderanlide C (4aR,5R,6R,8aS,9aS)-6-hydroxy-3,8a-dimethylspiro[4a,6,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one CHEMBL3594245 54763989 UNPD224836 NPC205143 C15H18O4 262.12 0.7283 2.67 0.508 4 1 59.06 3 4 19 0 InChI=1S/C15H18O4/c1-8-9-5-11-14(2,6-10(9)19-13(8)17)4-3-12(16)15(11)7-18-15/h3-4,10-12,16H,5-7H2,1-2H3/t10-,11+,12+,14+,15-/m0/s1 AISWISKDODQMAG-PRSHDEELSA-N O=C1O[C@@H]2C(=C1C)C[C@@H]1[C@](C2)(C)C=C[C@H]([C@@]21CO2)O NPC123177 Linifolin A [(3aS,5R,5aR,8aR,9R,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate CHEMBL270297 442272 UNPD189595 NPC123177 C17H20O5 304.13 0.5603 2.78 1.291 5 0 69.67 5 3 22 0 InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12+,14-,15-,17+/m1/s1 DCNRYQODUSSOKC-JKSXDGAISA-N CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C NPC8573 Linocinamarin 5,7-dihydroxy-2-(4-hydroxyphenyl)-3,8-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one CHEMBL596219 5491604 UNPD195167 NPC8573 C27H30O17 626.15 -6.639 2.56 -1.891 12 11 285.75 18 5 44 2 InChI=1S/C27H30O17/c28-6-12-15(33)18(36)20(38)26(40-12)43-23-11(32)5-10(31)14-17(35)25(22(42-24(14)23)8-1-3-9(30)4-2-8)44-27-21(39)19(37)16(34)13(7-29)41-27/h1-5,12-13,15-16,18-21,26-34,36-39H,6-7H2/t12-,13-,15-,16-,18+,19+,20-,21-,26+,27+/m1/s1 VMOKZQAQPBUNRW-PXJYGDGDSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC85813 Linoleic Acid (9Z,12Z)-octadeca-9,12-dienoic acid CHEMBL267476 5280450 UNPD115691 40910 NPC85813 C18H32O2 280.24 -0.9485 3.22 7.865 2 1 37.3 16 0 20 2 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- OYHQOLUKZRVURQ-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)O NPC294548 Linolenic Acid (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid CHEMBL8739 5280934 ZINC000003802189 40919 NPC294548 C18H30O2 278.22 -0.0979 3.22 7.538 2 1 37.3 15 0 20 2 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- DTOSIQBPPRVQHS-PDBXOOCHSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O NPC166287 Lipoic Acid 5-[(3R)-dithiolan-3-yl]pentanoic acid CHEMBL134342 6112 UNPD59548 23187 NPC166287 C8H14O2S2 206.04 -0.2146 1.9 2.072 2 1 87.9 6 1 12 0 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1 AGBQKNBQESQNJD-SSDOTTSWSA-N OC(=O)CCCC[C@H]1SSCC1 NPC317573 Lippiolide CHEMBL1641870 50908706 NPC317573 C30H46O4 470.34 2.2234 4.32 7.897 4 1 55.76 8 4 34 1 InChI=1S/C30H46O4/c1-18(2)24-23-19-8-9-21-28(7,27(19,6)13-12-26(23,5)16-22(31)34-24)11-10-20-25(3,4)30(32)15-14-29(20,21)17-33-30/h19-21,23-24,32H,1,8-17H2,2-7H3/t19-,20+,21+,23+,24+,26+,27-,28-,29-,30-/m1/s1 XVOHBMBYVJHVEX-PVXVMCPWSA-N O=C1O[C@@H](C(=C)C)[C@H]2[C@@](C1)(C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CC[C@@](OC3)(C1(C)C)O)C NPC170475 Liquiritin (2S)-7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one CHEMBL511995 503737 ZINC000008829785 43386 NPC170475 C21H22O9 418.13 -3.101 2.78 0.752 6 5 145.91 9 4 30 0 InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-7,15,17-23,25-27H,8-9H2/t15-,17+,18+,19-,20+,21+/m0/s1 DEMKZLAVQYISIA-ZRWXNEIDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O NPC200708 Liquiritin Apioside (2S)-2-[4-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one CHEMBL600792 46232263 UNPD183117 43365 NPC200708 C26H30O13 550.17 -4.5097 2.89 -0.585 10 7 204.83 14 5 39 1 InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23+,24+,25+,26-/m0/s1 FTVKHUHJWDMWIR-FRFGAYJHSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO NPC147686 Liquirtigenin (2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL252642 114829 UNPD115156 35697 NPC147686 C15H12O4 256.07 -1.3541 2.67 1.86 1 2 66.76 3 3 19 0 InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1 FURUXTVZLHCCNA-AWEZNQCLSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2)O NPC95392 Liriodendrtachioside (2R,3S,4R,5R,6S)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL505393 44202792 12910 NPC95392 C34H46O18 742.27 -5.6196 3.22 -1.42 12 8 254.14 24 6 52 3 InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21-,22+,23-,24+,25+,26-,27-,28+,29+,30+,33+,34-/m0/s1 FFDULTAFAQRACT-IHHOVKAUSA-N OC[C@@H]1O[C@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC278525 Liriodenine CHEMBL37736 10144 ZINC000000006256 25391 NPC278525 C17H9NO3 275.06 -0.5665 2.89 3.275 2 0 48.42 0 5 21 0 InChI=1S/C17H9NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7H,8H2 MUMCCPUVOAUBAN-UHFFFAOYSA-N O=C1c2ccccc2c2c3c1nccc3cc1c2OCO1 NPC60186 Litebamine 9,11-dimethoxy-2-methyl-3,4-dihydro-1H-naphtho[2,1-f]isoquinoline-8,12-diol CHEMBL453173 196885 UNPD55641 NPC60186 C20H21NO4 339.15 -0.6299 3.11 1.847 1 2 62.16 7 4 25 0 InChI=1S/C20H21NO4/c1-21-7-6-12-13-5-4-11-8-16(22)17(24-2)9-14(11)18(13)20(25-3)19(23)15(12)10-21/h4-5,8-9,22-23H,6-7,10H2,1-3H3 QOWFEPGZJDCIKG-UHFFFAOYSA-N COc1c(O)c2CN(C)CCc2c2c1c1cc(OC)c(cc1cc2)O NPC280026 Lithocholic Acid (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CHEMBL1478 9903 UNPD45784 12917 NPC280026 C24H40O3 376.3 0.873 3.77 8.263 3 2 57.53 9 4 27 1 InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 SMEROWZSTRWXGI-HVATVPOCSA-N O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C NPC144557 Lithospermic Acid (2S,3S)-4-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid CHEMBL518243 6441498 ZINC000004097774 23254 NPC144557 C27H22O12 538.11 -2.955 3.11 1.877 6 7 211.28 16 4 39 1 InChI=1S/C27H22O12/c28-15-5-1-12(9-18(15)31)10-20(26(34)35)38-21(33)8-4-13-2-7-17(30)25-22(13)23(27(36)37)24(39-25)14-3-6-16(29)19(32)11-14/h1-9,11,20,23-24,28-32H,10H2,(H,34,35)(H,36,37)/b8-4+/t20-,23+,24-/m1/s1 UJZQBMQZMKFSRV-RGKBJLTCSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O NPC197089 Litseagermacrane (4S,5E,7S)-7-(2-hydroxypropan-2-yl)-4-methyl-10-methylidenecyclodec-5-en-1-one CHEMBL453713 10060039 ZINC000014453285 NPC197089 C15H24O2 236.18 1.2854 2.89 2.701 2 1 37.3 5 1 17 0 InChI=1S/C15H24O2/c1-11-5-8-13(15(3,4)17)9-7-12(2)14(16)10-6-11/h5,8,11,13,17H,2,6-7,9-10H2,1,3-4H3/b8-5+/t11-,13-/m1/s1 RJCCYTWCDOEWGM-UCYCBVHCSA-N C[C@@H]1/C=C/[C@H](CCC(=C)C(=O)CC1)C(O)(C)C NPC126293 L-Mimosine (2S)-2-azaniumyl-3-(3-hydroxy-4-oxopyridin-1-yl)propanoate CHEMBL245416 6971294;440473 ZINC000000902159 NPC126293 C8H10N2O4 198.06 -2.162 1.68 -2.372 6 3 103.86 6 1 14 0 InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 WZNJWVWKTVETCG-YFKPBYRVSA-N OC(=O)[C@H](Cn1ccc(=O)c(c1)O)N NPC118522 L-Norepinephrine 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol CHEMBL18824 5814 ZINC000000057623 NPC118522 C8H11NO3 169.07 -2.1696 1.9 -0.46 2 4 86.71 6 1 12 0 InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1 SFLSHLFXELFNJZ-MRVPVSSYSA-N NC[C@H](c1ccc(c(c1)O)O)O NPC300984 Lobaric Acid 3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid CHEMBL551842 73157 ZINC000002139624 12930 NPC300984 C25H28O8 456.18 -2.5011 3.33 5.872 4 2 119.36 15 3 33 1 InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29) JHEWMLHQNRHTQX-UHFFFAOYSA-N CCCCCc1c2Oc3cc(OC)cc(c3C(=O)Oc2cc(c1C(=O)O)O)C(=O)CCCC NPC159963 Lochnericine CHEMBL2011514 11382599 ZINC000056871355 12938 NPC159963 C21H24N2O3 352.18 -0.5736 3.22 2.912 5 1 54.1 5 6 26 0 InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1 AUVZFRDLRJQTQF-KXEYLTKFSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)[C@H]1O[C@H]1CN2CC4)cccc3 NPC188380 Lomatin 9-hydroxy-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one CHEMBL1414353 600670 NPC188380 C14H14O4 246.09 0.2617 2.56 2.093 2 1 55.76 3 3 18 0 InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3 UJSHBYQGQRPVNO-UHFFFAOYSA-N O=c1ccc2c(o1)c1CC(O)C(Oc1cc2)(C)C NPC471617 Lonafarnib 4-[2-[4-[(11R)-3,10-dibromo-8-chloro-6,11-dihydro-5H-benzo[1,2]cyclohepta[2,4-b]pyridin-11-yl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide CHEMBL298734 148195 NPC471617 C27H31Br2ClN4O2 636.05 0.1235 3.44 6.689 6 2 80.52 9 5 36 1 InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1 DHMTURDWPRKSOA-RUZDIDTESA-N Clc1cc(Br)c2c(c1)CCc1c([C@@H]2C2CCN(CC2)C(=O)CC2CCN(CC2)C(=N)O)ncc(c1)Br NPC305355 Lonchocarpin (E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one CHEMBL457644 6283743 ZINC000005734356 NPC305355 C20H18O3 306.13 0.5448 3.33 6.182 1 1 46.53 6 3 23 1 InChI=1S/C20H18O3/c1-20(2)13-12-16-18(23-20)11-9-15(19(16)22)17(21)10-8-14-6-4-3-5-7-14/h3-13,22H,1-2H3/b10-8+ UEXPKLJRGIWQBF-CSKARUKUSA-N O=C(c1ccc2c(c1O)C=CC(O2)(C)C)/C=C/c1ccccc1 NPC102741 Longikaurin B CHEMBL400142 10046926 12952 NPC102741 C22H30O7 406.2 -2.113 3.11 0.675 7 3 113.29 8 3 29 0 InChI=1S/C22H30O7/c1-11-13-5-6-14-20-8-4-7-19(3,9-28-12(2)23)15(20)18(26)22(27,29-10-20)21(14,16(11)24)17(13)25/h13-15,17-18,25-27H,1,4-10H2,2-3H3/t13-,14-,15+,17+,18-,19-,20+,21-,22-/m0/s1 JMCGQPHJXFUMBU-YEJWVSDBSA-N CC(=O)OC[C@]1(C)CCC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O NPC56656 Longikaurin C CHEMBL519320 44586034 12953 NPC56656 C22H30O6 390.2 -1.2811 3.22 1.916 6 2 93.06 7 3 28 0 InChI=1S/C22H30O6/c1-12-14-5-6-15-20-8-4-7-19(3,10-27-13(2)23)16(20)18(25)22(26,28-11-20)21(15,9-14)17(12)24/h14-16,18,25-26H,1,4-11H2,2-3H3/t14-,15+,16-,18+,19+,20-,21+,22+/m1/s1 HSMCZGYOVWATPU-AQXMTESMSA-N CC(=O)OC[C@]1(C)CCC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O NPC471474 Longikaurin D CHEMBL252105 44445755 NPC471474 C22H30O7 406.2 -2.0474 3.11 0.464 7 3 113.29 8 3 29 0 InChI=1S/C22H30O7/c1-11-13-7-14(24)15-20-6-4-5-19(3,9-28-12(2)23)16(20)18(26)22(27,29-10-20)21(15,8-13)17(11)25/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14-,15+,16-,18+,19+,20-,21+,22+/m1/s1 XQPBZGQNCZAVQT-DOBWZTAESA-N CC(=O)OC[C@]1(C)CCC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3[C@H](O)C[C@H](C1)C(=C)C2=O NPC186054 Longikaurin E CHEMBL1802177 56673383 ZINC000005166389 12955 NPC186054 C22H30O6 390.2 -0.9567 3.22 2.229 6 2 93.06 7 3 28 0 InChI=1S/C22H30O6/c1-11-13-8-14(28-12(2)23)15-20-7-5-6-19(3,4)16(20)18(25)22(26,27-10-20)21(15,9-13)17(11)24/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,18+,20-,21+,22-/m1/s1 VLCMAXYGZMNIMT-HFMLIDFKSA-N CC(=O)O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]14CCCC([C@H]4[C@@H]([C@]3(OC1)O)O)(C)C)C(=O)C2=C NPC3316 Longilactone CHEMBL1080174 46878941 12958 NPC3316 C19H26O7 366.17 -1.476 2.78 -0.474 7 4 124.29 8 4 26 0 InChI=1S/C19H26O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h5,7,9-16,21-24H,1-4H3/t7-,9-,10?,11+,12-,13+,14-,15-,16-,18+,19+/m1/s1 KBBRVTNGCNCUCX-GZKGTQTLSA-N O[C@H]1[C@H](C)C2C(=O)O[C@H]3[C@@]2([C@H]([C@H]1O)[C@@]1(C)[C@H](O)C(=O)C=C([C@@H]1[C@H]3O)C)C NPC115674 Lonicerin 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one CHEMBL452979 5282152 ZINC000004654803 NPC115674 C27H30O15 594.16 -5.3386 2.78 -0.909 10 9 245.29 16 5 42 1 InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 SHPPXMGVUDNKLV-KMFFXDMSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC182814 Lonijaposide O (2S)-2-[3-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]propanoate CHEMBL3092662 76335387 UNPD221698 NPC182814 C24H29NO11 507.17 -4.4467 2.78 0.398 11 5 189.92 16 3 36 1 InChI=1S/C24H29NO11/c1-3-14-15(7-6-13-5-4-8-25(9-13)12(2)21(30)31)16(22(32)33)11-34-23(14)36-24-20(29)19(28)18(27)17(10-26)35-24/h3-9,11-12,14-15,17-20,23-24,26-29H,1,10H2,2H3,(H-,30,31,32,33)/b7-6+/t12-,14+,15-,17+,18+,19-,20+,23-,24-/m0/s1 NAPHCTLCUKYBIG-KMRSAXKXSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)[C@H](C(=O)O)C)C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC50997 Lonijaposide R (2R)-2-[3-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]-3-phenylpropanoate CHEMBL3092665 76309955 UNPD217489 NPC50997 C30H33NO11 583.21 -4.4356 3.44 3.663 11 5 189.92 17 4 42 2 InChI=1S/C30H33NO11/c1-2-19-20(11-10-18-9-6-12-31(14-18)22(28(38)39)13-17-7-4-3-5-8-17)21(27(36)37)16-40-29(19)42-30-26(35)25(34)24(33)23(15-32)41-30/h2-12,14,16,19-20,22-26,29-30,32-35H,1,13,15H2,(H-,36,37,38,39)/b11-10+/t19-,20+,22-,23-,24-,25+,26-,29+,30+/m1/s1 NESGKYFUGBYZKP-PPHHKDQVSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1ccc[n+](c1)[C@@H](C(=O)[O-])Cc1ccccc1)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC12944 Lonijaposide T (2S,3R,4S)-4-[(E)-2-[5-carboxy-1-[(1S)-1-carboxy-3-methylbutyl]pyridin-1-ium-3-yl]ethenyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate CHEMBL3092667 76309957 UNPD221699 NPC12944 C28H35NO13 593.21 -3.9093 3 1.07 13 6 227.22 21 3 42 3 InChI=1S/C28H35NO13/c1-4-16-17(6-5-14-8-15(24(34)35)10-29(9-14)19(26(38)39)7-13(2)3)18(25(36)37)12-40-27(16)42-28-23(33)22(32)21(31)20(11-30)41-28/h4-6,8-10,12-13,16-17,19-23,27-28,30-33H,1,7,11H2,2-3H3,(H2-,34,35,36,37,38,39)/b6-5+/t16-,17+,19+,20-,21-,22+,23-,27+,28+/m1/s1 NRCYLHJBIBALDE-TUXMONONSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](cc(c1)C(=O)O)[C@H](C(=O)[O-])CC(C)C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC111732 Lonijaposide W (2R)-2-[3-carboxy-5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-1-yl]-3-phenylpropanoate CHEMBL3092670 76324558 UNPD228023 NPC111732 C31H33NO13 627.2 -4.6754 3.33 2.9 13 6 227.22 19 4 45 3 InChI=1S/C31H33NO13/c1-2-19-20(21(28(39)40)15-43-30(19)45-31-26(36)25(35)24(34)23(14-33)44-31)9-8-17-10-18(27(37)38)13-32(12-17)22(29(41)42)11-16-6-4-3-5-7-16/h2-10,12-13,15,19-20,22-26,30-31,33-36H,1,11,14H2,(H2-,37,38,39,40,41,42)/b9-8+/t19-,20+,22-,23-,24-,25+,26-,30+,31+/m1/s1 TYCHKAUZEONICT-LADCKBOFSA-N C=C[C@H]1[C@@H](OC=C([C@H]1/C=C/c1c[n+](cc(c1)C(=O)O)[C@@H](C(=O)[O-])Cc1ccccc1)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC116961 Loratadine ethyl 4-(8-chloro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidine-1-carboxylate CHEMBL998 3957 NPC116961 C22H23ClN2O2 382.14 1.7488 3.33 4.263 4 0 42.43 5 4 27 0 InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 JCCNYMKQOSZNPW-UHFFFAOYSA-N CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1 NPC112192 Loureirin A 3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)propan-1-one CHEMBL253779 5319081 ZINC000013341184 13005 NPC112192 C17H18O4 286.12 -0.7305 2.89 2.91 1 1 55.76 9 2 21 0 InChI=1S/C17H18O4/c1-20-15-9-5-13(17(11-15)21-2)6-10-16(19)12-3-7-14(18)8-4-12/h3-5,7-9,11,18H,6,10H2,1-2H3 RSAIVLRELNGZEY-UHFFFAOYSA-N COc1cc(OC)ccc1CCC(=O)c1ccc(cc1)O NPC96217 Loxothyrin A CHEMBL486708 6712389 ZINC000005542054 13007 NPC96217 C24H30O9 462.19 -1.4336 3.11 0.861 9 1 133.27 10 4 33 0 InChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(8-15,20(12)29)21(30)32-11-24(19)17(9-25)22(4,10-31-13(2)26)6-5-18(24)33-14(3)27/h9,15-19,28H,1,5-8,10-11H2,2-4H3/t15-,16-,17-,18+,19-,22+,23+,24+/m1/s1 DESXTEYYECQGPC-METYIPFGSA-N O=C[C@@H]1[C@](C)(COC(=O)C)CC[C@@H]([C@@]21COC(=O)[C@]13[C@H]2[C@H](O)C[C@H](C1)C(=C)C3=O)OC(=O)C NPC10781 L-Phenylalanine (2S)-2-azaniumyl-3-phenylpropanoate CHEMBL301523 6925665;6140 UNPD26171 NPC10781 C9H11NO2 165.08 -1.0844 2.12 0.441 3 2 63.32 5 1 12 0 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-N N[C@H](C(=O)O)Cc1ccccc1 NPC11433 L-Proline (2S)-pyrrolidine-2-carboxylic acid CHEMBL54922 145742;6971047 UNPD57841 NPC11433 C5H9NO2 115.06 -1.3817 1.68 -0.185 3 2 49.33 2 1 8 0 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N OC(=O)[C@@H]1CCCN1 NPC105023 L-Sulforaphane 1-isothiocyanato-4-[(S)-methylsulfinyl]butane CHEMBL1627201 10419733 ZINC000003875035 NPC105023 C6H11NOS2 177.03 -0.9316 1.68 1.175 2 0 80.73 6 0 10 0 InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1 SUVMJBTUFCVSAD-JTQLQIEISA-N S=C=NCCCC[S@@](=O)C NPC69454 Lucidadiol (3S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one CHEMBL1915764 10789991 ZINC000033818836 NPC69454 C30H48O3 456.36 2.2298 4.43 6.567 3 2 57.53 14 4 33 1 InChI=1S/C30H48O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,20-21,24-25,31,33H,8,10-18H2,1-7H3/b19-9+/t20-,21-,24+,25+,28-,29-,30+/m1/s1 AZPOACUDFJKUHJ-GPEQXWBKSA-N OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)/C NPC17677 Lucidamine A 1-[(6S)-2,3-dihydroxy-7,8-dimethoxy-5-methyl-6H-benzo[c]phenanthridin-6-yl]propan-2-one CHEMBL399861 23656474 ZINC000028969961 NPC17677 C23H23NO5 393.16 -1.1782 3.33 2.538 2 2 79.23 10 4 29 0 InChI=1S/C23H23NO5/c1-12(25)9-17-21-14(7-8-20(28-3)23(21)29-4)15-6-5-13-10-18(26)19(27)11-16(13)22(15)24(17)2/h5-8,10-11,17,26-27H,9H2,1-4H3/t17-/m0/s1 OZFFCUIRRDOAHH-KRWDZBQOSA-N COc1c(OC)ccc2c1[C@H](CC(=O)C)N(C)c1c2ccc2c1cc(O)c(c2)O NPC471489 Lucidamine B 1-[(6S)-2,3-dihydroxy-7,8-dimethoxy-5-methyl-1,4-bis(2-methylbut-3-en-2-yl)-6H-benzo[c]phenanthridin-6-yl]propan-2-one CHEMBL252914 23656475 NPC471489 C33H39NO5 529.28 2.0652 4.43 6.138 2 2 79.23 18 4 39 1 InChI=1S/C33H39NO5/c1-11-32(4,5)26-21-14-13-20-19-15-16-23(38-9)31(39-10)24(19)22(17-18(3)35)34(8)28(20)25(21)27(30(37)29(26)36)33(6,7)12-2/h11-16,22,36-37H,1-2,17H2,3-10H3/t22-/m0/s1 JBKDWQUWYFBOCS-QFIPXVFZSA-N C=CC(c1c(O)c(O)c(c2c1c1N(C)[C@@H](CC(=O)C)c3c(c1cc2)ccc(c3OC)OC)C(C=C)(C)C)(C)C NPC224652 Ludartin CHEMBL1097764 14355826 UNPD17688 NPC224652 C15H18O3 246.13 1.0791 2.78 1.221 3 0 38.83 2 4 18 0 InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9,11-13H,2,4-6H2,1,3H3/t9-,11+,12-,13-,15+/m0/s1 QXJYIGSXUBOSID-JZEMPJKHSA-N CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)(O3)C NPC252133 Lup-20(29)En-2,28-Diol-3-Yl Caffeate [(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-10-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL1774776 54585389 UNPD200828 NPC252133 C39H56O6 620.41 1.7276 5.09 10.434 4 4 107.22 16 6 45 1 InChI=1S/C39H56O6/c1-23(2)25-14-17-39(22-40)19-18-37(6)26(33(25)39)10-12-31-36(5)21-29(43)34(35(3,4)30(36)15-16-38(31,37)7)45-32(44)13-9-24-8-11-27(41)28(42)20-24/h8-9,11,13,20,25-26,29-31,33-34,40-43H,1,10,12,14-19,21-22H2,2-7H3/b13-9+/t25-,26+,29+,30-,31+,33+,34-,36-,37+,38+,39+/m0/s1 GTZFQWLOIJEDDS-JHEUPGEVSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3(C)C)OC(=O)/C=C/c1ccc(c(c1)O)O)O)C(=C)C NPC271803 Lupanine CHEMBL459396 91471 UNPD31805 NPC271803 C15H24N2O 248.19 -2.6426 2.78 1.381 3 0 23.55 0 4 18 0 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/m0/s1 JYIJIIVLEOETIQ-XDQVBPFNSA-N O=C1CCC[C@H]2N1C[C@@H]1C[C@H]2CN2[C@H]1CCCC2 NPC43300 Lupenone (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one CHEMBL486393 92158 ZINC000004081760 NPC43300 C30H48O 424.37 3.801 4.65 11.294 1 0 17.07 8 5 31 1 InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1 GRBHNQFQFHLCHO-BHMAJAPKSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C NPC305835 Lupenyl Acetate [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate CHEMBL453802 92157 ZINC000004097722 NPC305835 C32H52O2 468.4 3.6104 4.76 12.641 2 0 26.3 11 5 34 1 InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,29+,30-,31+,32+/m0/s1 ODSSDTBFHAYYMD-YOJQYFTNSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C NPC192638 Lupeol (1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol CHEMBL289191 259846 ZINC000004081455 NPC192638 C30H50O 426.39 3.2313 4.65 11.901 1 1 20.23 9 5 31 1 InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 MQYXUWHLBZFQQO-QGTGJCAVSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC471900 Lupeolic Acid (1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid CHEMBL3289105 90644330 NPC471900 C30H48O3 456.36 2.3495 4.43 10.891 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-18(2)19-10-13-26(3)16-17-28(5)20(24(19)26)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22+,23-,24+,26+,27+,28+,29+,30+/m0/s1 NYJYXELDYSTZFI-SZTSEJDOSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@]1(C)C(=O)O)O)C NPC142405 Lupinifolin (8S)-5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one CHEMBL559980 10250777 ZINC000034165799 NPC142405 C25H26O5 406.18 1.4311 3.66 3.767 1 2 75.99 9 4 30 0 InChI=1S/C25H26O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)22(28)21-19(27)13-20(29-24(18)21)15-6-8-16(26)9-7-15/h5-9,11-12,20,26,28H,10,13H2,1-4H3/t20-/m0/s1 PDTJZCUQXSFLDW-FQEVSTJZSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1ccc(cc1)O)C NPC203819 Lupulone CHEMBL480267 NA ZINC000100050208 NPC203819 C26H38O4 414.28 4.7607 3.88 7.091 4 2 74.6 19 1 30 1 InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28,30H,10,13-15H2,1-8H3 WPVSVIXDXMNGGN-UHFFFAOYSA-N CC(=CCC1=C(O)C(=C(C(C1=O)(CC=C(C)C)CC=C(C)C)O)C(=O)CC(C)C)C NPC103743 Lupulone A 7-hydroxy-2,2-dimethyl-6-(3-methylbutanoyl)-4a,8-bis(3-methylbut-2-enyl)chromen-5-one CHEMBL480268 11223675 13103 NPC103743 C26H36O4 412.26 3.9074 3.88 6.394 4 1 63.6 16 2 30 1 InChI=1S/C26H36O4/c1-16(2)9-10-19-22(28)21(20(27)15-18(5)6)23(29)26(12-11-17(3)4)14-13-25(7,8)30-24(19)26/h9,11,13-14,18,28H,10,12,15H2,1-8H3 WOAGFYGUGHOSMR-UHFFFAOYSA-N CC(=CCC1=C2OC(C)(C)C=CC2(C(=O)C(=C1O)C(=O)CC(C)C)CC=C(C)C)C NPC113370 Lupulone B 7-hydroxy-2,2-dimethyl-4a,8-bis(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-5-one CHEMBL479882 11258041 13104 NPC113370 C25H34O4 398.25 4.034 3.77 5.61 4 1 63.6 15 2 29 1 InChI=1S/C25H34O4/c1-15(2)9-10-18-21(27)19(20(26)17(5)6)22(28)25(12-11-16(3)4)14-13-24(7,8)29-23(18)25/h9,11,13-14,17,27H,10,12H2,1-8H3 MJXCRNGPAMBYDU-UHFFFAOYSA-N CC(=CCC1=C2OC(C)(C)C=CC2(C(=O)C(=C1O)C(=O)C(C)C)CC=C(C)C)C NPC93271 Lupulone D 6-hydroxy-2-(2-hydroxypropan-2-yl)-5-(3-methylbutanoyl)-3a,7-bis(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-4-one CHEMBL521269 11350917 13106 NPC93271 C26H38O5 430.27 2.9913 3.77 5.555 5 2 83.83 18 2 31 1 InChI=1S/C26H38O5/c1-15(2)9-10-18-22(28)21(19(27)13-17(5)6)23(29)26(12-11-16(3)4)14-20(25(7,8)30)31-24(18)26/h9,11,17,20,28,30H,10,12-14H2,1-8H3 UFNSPVPZCKZBHN-UHFFFAOYSA-N CC(=CCC1=C2OC(CC2(C(=O)C(=C1O)C(=O)CC(C)C)CC=C(C)C)C(O)(C)C)C NPC135576 Lupulone E 6-hydroxy-2-(2-hydroxypropan-2-yl)-3a,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one CHEMBL481841 11774378 13107 NPC135576 C25H36O5 416.26 3.1179 3.66 4.771 5 2 83.83 17 2 30 0 InChI=1S/C25H36O5/c1-14(2)9-10-17-21(27)19(20(26)16(5)6)22(28)25(12-11-15(3)4)13-18(24(7,8)29)30-23(17)25/h9,11,16,18,27,29H,10,12-13H2,1-8H3 AVOJMEPPTDIWFH-UHFFFAOYSA-N CC(=CCC1=C2OC(CC2(C(=O)C(=C1O)C(=O)C(C)C)CC=C(C)C)C(O)(C)C)C NPC138248 Lusianthridin 7-methoxy-9,10-dihydrophenanthrene-2,5-diol CHEMBL254187 442702 ZINC000000899126 40770 NPC138248 C15H14O3 242.09 -0.8476 2.78 2.696 0 2 49.69 4 3 18 0 InChI=1S/C15H14O3/c1-18-12-7-10-3-2-9-6-11(16)4-5-13(9)15(10)14(17)8-12/h4-8,16-17H,2-3H2,1H3 RDKDIPDDUFMMMT-UHFFFAOYSA-N COc1cc(O)c2c(c1)CCc1c2ccc(c1)O NPC279121 Luteolin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL151 5280445 UNPD149880 NPC279121 C15H10O6 286.05 -2.3448 2.45 1.033 1 4 107.22 5 3 21 0 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O NPC190003 Luteolin-7-O-Beta-D-Glucuronide Ethyl Ester ethyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate CHEMBL1272141 52944072 UNPD49493 NPC190003 C23H22O12 490.11 -3.4881 2.67 0.826 7 6 192.44 13 4 35 1 InChI=1S/C23H22O12/c1-2-32-22(31)21-19(29)18(28)20(30)23(35-21)33-10-6-13(26)17-14(27)8-15(34-16(17)7-10)9-3-4-11(24)12(25)5-9/h3-8,18-21,23-26,28-30H,2H2,1H3/t18-,19-,20+,21-,23+/m0/s1 BEPOTAUCBSWOPK-KHYDEXNFSA-N CCOC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC223124 Lycobetaine CHEMBL253553 159646 ZINC000004023694 39169 NPC223124 C16H11NO3 266.08 0.0682 2.78 0.909 1 1 21.7 0 5 20 0 InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2/p+1 DFQOXFIPAAMFAU-UHFFFAOYSA-O [O+]=c1cc2CCn3c2c(c1)c1cc2OCOc2cc1c3 NPC208118 Lycoctonine CHEMBL517003 11972492 UNPD119716 NPC208118 C25H41NO7 467.29 -3.4454 3.33 -0.217 8 3 100.85 14 6 33 0 InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+/m1/s1 YOTUXHIWBVZAJQ-VCDUNCIKSA-N CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@@]2(O)[C@@H](OC)[C@@H]1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC NPC126481 Lycoparin C CHEMBL455781 44586221 UNPD88155 NPC126481 C15H18N2O2 258.14 -0.9209 2.67 0.347 3 3 79.37 5 3 19 0 InChI=1S/C15H18N2O2/c1-2-11-10-5-9(8-18)7-15(11,16)12-3-4-14(19)17-13(12)6-10/h2-5,10-11,18H,1,6-8,16H2,(H,17,19)/t10-,11+,15+/m0/s1 KKOQTAOXNQUZKU-FIXISWKDSA-N C=C[C@@H]1[C@H]2C=C(C[C@]1(N)c1c(C2)nc(cc1)O)CO NPC99088 Lycopene (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene CHEMBL501174 446925 ZINC000008214943 NPC99088 C40H56 536.44 11.5726 5.86 14.586 0 0 0 26 0 40 2 InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ OAIJSZIZWZSQBC-GYZMGTAESA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C NPC181653 Lycorine CHEMBL400092 72378 ZINC000003881372 24999 NPC181653 C16H17NO4 287.12 -1.1164 2.67 0.203 3 2 62.16 2 5 21 0 InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1 XGVJWXAYKUHDOO-DANNLKNASA-N O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3 NPC122471 Lysianadioic Acid (2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid CHEMBL253846 25110755 UNPD45980 NPC122471 C8H13N3O4 215.09 -0.9185 1.57 -0.656 7 5 136.5 10 0 15 0 InChI=1S/C8H13N3O4/c9-8(10)11-3-1-2-5(7(14)15)4-6(12)13/h2H,1,3-4H2,(H,12,13)(H,14,15)(H4,9,10,11)/b5-2- FQUBLGQMXQHASY-DJWKRKHSSA-N NC(=N)NCC/C=C(\C(=O)O)/CC(=O)O NPC210434 Lysicamine CHEMBL510090 122691 ZINC000001619742 35574 NPC210434 C18H13NO3 291.09 -0.3674 3 3.348 2 0 48.42 4 4 22 0 InChI=1S/C18H13NO3/c1-21-13-9-10-7-8-19-16-14(10)15(18(13)22-2)11-5-3-4-6-12(11)17(16)20/h3-9H,1-2H3 DPBMWJXWUINLQT-UHFFFAOYSA-N COc1c(OC)cc2c3c1c1ccccc1C(=O)c3ncc2 NPC77717 Lysikokianoside 1 CHEMBL501046 44593371 UNPD182156 NPC77717 C52H86O21 1046.57 -4.3239 4.87 2.785 21 12 325.83 29 10 73 2 InChI=1S/C52H86O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-45,53-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1 GQENXAKENMICMF-UXYUNAJASA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC42716 Maackiain CHEMBL334918 91510 ZINC000000899884 NPC42716 C16H12O5 284.07 -1.4161 2.67 1.797 0 1 57.15 1 5 21 0 InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1 HUKSJTUUSUGIDC-ZBEGNZNMSA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1 NPC293319 Macaflavanone G (2S)-5,7-dihydroxy-2-[(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-5-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL575434 25155335 UNPD34194 NPC293319 C30H36O6 492.25 2.4489 4.1 4.711 1 3 96.22 14 4 36 0 InChI=1S/C30H36O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h7-8,10-11,15,25,31-32,34H,6,9,12-14,16H2,1-5H3/t25-,30+/m0/s1 YDKQMGVESZZFGP-SETSBSEESA-N CC(=CCC[C@]1(C)CCc2c(O1)c(O)ccc2[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C NPC125855 Macarangaflavanone B (2S)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL471799 14309760 UNPD152656 NPC125855 C25H28O5 408.19 1.9404 3.66 3.837 1 3 86.99 12 3 30 0 InChI=1S/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)22-13-21(28)24-23(30-22)12-20(27)18(25(24)29)9-6-15(3)4/h5-6,8,10-12,22,26-27,29H,7,9,13H2,1-4H3/t22-/m0/s1 WNEAAJKGMLICIY-QFIPXVFZSA-N CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C NPC212932 Macarangin 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL478764 10047854 UNPD73478 32321 NPC212932 C25H26O6 422.17 0.7687 3.55 5.207 2 4 107.22 13 3 31 1 InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+ MBIJQAHZUBUPNM-VIZOYTHASA-N C/C(=C\Cc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)O)/CCC=C(C)C NPC191037 Machilin D 4-[(1S,2S)-1-hydroxy-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-2-methoxyphenol CHEMBL185692 904797 UNPD111582 NPC191037 C20H24O5 344.16 -0.3205 3.11 3.98 1 2 68.15 13 2 25 0 InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5-13,20-22H,1-4H3/b6-5+/t13-,20+/m0/s1 WCFYXOLUODJLKB-QONXFYDISA-N C/C=C/c1ccc(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)O)O)C NPC57119 Machilin G 5-[(2S,3S,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole CHEMBL471177 10450921 ZINC000035464648 30038 NPC57119 C21H24O5 356.16 -0.3944 3.22 3.895 1 0 46.15 8 4 26 0 InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13+,20-,21+/m1/s1 HSMDOSKNXLVXIP-QVEMZERUSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc2c(c1)OCO2 NPC188433 Macluraxanthone 5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one CHEMBL478960 5281646 ZINC000005447704 31471 NPC188433 C23H22O6 394.14 0.7307 3.33 3.28 1 3 96.22 9 4 29 0 InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3 XRVLGJCHUWXTDX-UHFFFAOYSA-N C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C NPC185258 Macluraxanthone B 1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-4-(3-methylbut-2-enyl)xanthen-9-one CHEMBL370126 5353737 UNPD149443 NPC185258 C23H24O6 396.16 1.24 3.33 3.35 1 4 107.22 12 3 29 0 InChI=1S/C23H24O6/c1-6-23(4,5)18-20(27)12(8-7-11(2)3)22-17(21(18)28)19(26)13-9-14(24)15(25)10-16(13)29-22/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3 QFYDCUMYVXSZFJ-UHFFFAOYSA-N C=CC(c1c(O)c(CC=C(C)C)c2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O)(C)C NPC135801 Maclurin (3,4-dihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone CHEMBL506731 68213 UNPD194687 13289 NPC135801 C13H10O6 262.05 -2.5653 2.23 0.883 1 5 118.22 7 2 19 0 InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H XNWPXDGRBWJIES-UHFFFAOYSA-N Oc1cc(O)c(c(c1)O)C(=O)c1ccc(c(c1)O)O NPC43158 Macrathoin F methyl 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate CHEMBL2048502 5319161 NPC43158 C26H26O12 530.14 -2.1355 3 1.406 8 6 200.28 17 3 38 1 InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+ VEBNYMXKXIIGFX-KBXRYBNXSA-N COC(=O)C1(O)CC(OC(=O)/C=C/c2ccc(c(c2)O)O)C(C(C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O NPC17165 Macrocalin B CHEMBL401208 44445771 13297 NPC17165 C20H26O6 362.17 -1.7409 3 0.942 6 3 96.22 5 3 26 0 InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)14(23)20(24)19(11,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15+,16-,18+,19-,20-/m0/s1 GSRZMSWBSLHHAD-IFKNWNSRSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@]4(C1=O)[C@@H]2O[C@@H]1[C@@]23CCCC([C@H]2[C@@H]([C@]4(O)O1)O)(C)C)O NPC135548 Macrocalyxin C CHEMBL463149 14563770 ZINC000040873533 1038 NPC135548 C20H28O5 348.19 -1.5217 3.11 0.727 5 3 94.83 6 4 25 0 InChI=1S/C20H28O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3/t11-,12+,13-,14+,15+,17+,18+,19+,20-/m0/s1 STHPHTFJMBGODJ-CQUQCLBPSA-N O=C[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C NPC470037 Macrocarpin A methyl (2S,4aS,6aR,6aR,14aS,14bR)-9-formyl-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-3,8-dioxo-4,5,6,6b,7,13,14,14b-octahydro-1H-picene-2-carboxylate CHEMBL1651347 53322156 NPC470037 C30H38O7 510.26 0.1102 3.99 6.682 5 2 117.97 11 5 37 1 InChI=1S/C30H38O7/c1-26-7-9-29(4)20-12-18(32)23-16(15-31)24(35)19(33)11-17(23)27(20,2)8-10-30(29,5)21(26)13-28(3,22(34)14-26)25(36)37-6/h11,15,20-21,33,35H,7-10,12-14H2,1-6H3/t20?,21-,26+,27+,28+,29-,30+/m1/s1 VDKFCMZNYZMXRF-QYOTWRPRSA-N COC(=O)[C@@]1(C)C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1CC(=O)c1c2cc(O)c(c1C=O)O)C)C NPC28724 Macrophyllin B (2S,5S,6R,7R)-2-hydroxy-5-methoxy-6-methyl-3-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-3-en-8-one CHEMBL585912 45487148 13312 NPC28724 C22H28O6 388.19 -0.1079 3.22 1.434 3 1 74.22 13 3 28 0 InChI=1S/C22H28O6/c1-7-8-13-11-22(28-6)12(2)17(18(19(13)23)21(22)24)14-9-15(25-3)20(27-5)16(10-14)26-4/h7,9-12,17-19,23H,1,8H2,2-6H3/t12-,17+,18?,19-,22-/m1/s1 NWXSUVZITFIXOL-FXNKJGLGSA-N C=CCC1=C[C@]2(OC)C(=O)C([C@@H]1O)[C@@H]([C@H]2C)c1cc(OC)c(c(c1)OC)OC NPC168922 Maculine CHEMBL503675 68232 ZINC000000900237 NPC168922 C13H9NO4 243.05 -0.5086 2.34 1.551 1 0 53.72 2 4 18 0 InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3 VPNYHHBCMOYPCJ-UHFFFAOYSA-N COc1c2cc3OCOc3cc2nc2c1cco2 NPC154683 Madagascin 1,8-dihydroxy-3-methyl-6-(3-methylbut-2-enoxy)anthracene-9,10-dione CHEMBL1800811 378693 ZINC000005940186 NPC154683 C20H18O5 338.12 0.6075 3.11 2.384 2 2 83.83 8 3 25 0 InChI=1S/C20H18O5/c1-10(2)4-5-25-12-8-14-18(16(22)9-12)20(24)17-13(19(14)23)6-11(3)7-15(17)21/h4,6-9,21-22H,5H2,1-3H3 AIEGEPAELPMAPY-UHFFFAOYSA-N CC(=CCOc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C)C NPC305464 Madecassic Acid (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL481854 73412 UNPD117208 33578 NPC305464 C30H48O6 504.35 -0.5959 4.1 5.776 6 5 118.22 13 5 36 1 InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 PRAUVHZJPXOEIF-AOLYGAPISA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C NPC295034 Magnaldehyde 4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)benzaldehyde CHEMBL550166 5319189 ZINC000014585161 26967 NPC295034 C16H14O3 254.09 -0.0843 2.89 3.791 1 2 57.53 6 2 19 0 InChI=1S/C16H14O3/c1-2-3-11-4-6-15(18)13(8-11)14-9-12(10-17)5-7-16(14)19/h2,4-10,18-19H,1,3H2 KDWYPRNOEMXUNA-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1cc(C=O)ccc1O)O NPC288411 Magnolol 2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol CHEMBL180920 72300 ZINC000000001645 13381 NPC288411 C18H18O2 266.13 1.1368 3.22 5.446 0 2 40.46 7 2 20 1 InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 VVOAZFWZEDHOOU-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1cc(CC=C)ccc1O)O NPC189248 Magnosalin 1-[(1R,2R,3R,4R)-2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene CHEMBL156339 10454589 UNPD99896 13384 NPC189248 C24H32O6 416.22 -0.3058 3.44 4.504 0 0 55.38 16 3 30 0 InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1 WCERJEZPIONOJU-LHEXPUQLSA-N COc1cc(OC)c(cc1[C@@H]1[C@H](C)[C@H]([C@H]1c1cc(OC)c(cc1OC)OC)C)OC NPC205934 Mahanimbine 3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole CHEMBL495873 167963 13391 NPC205934 C23H25NO 331.19 2.7573 3.77 6.132 1 1 25.02 7 4 25 1 InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3 HTNVFUBCWIYPJN-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2c1cccc2)C NPC214264 Makisterone A (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one CHEMBL255034 12312690 ZINC000030731581 13403 NPC214264 C28H46O7 494.32 -0.7768 3.77 1.346 7 6 138.45 17 4 35 1 InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1 IJRBORPEVKCEQD-JMQWOFAPSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@@H](C[C@H](C(O)(C)C)C)O)(O)C)C NPC188814 Malabaricone A 1-(2,6-dihydroxyphenyl)-9-phenylnonan-1-one CHEMBL1254269 324062 UNPD138253 NPC188814 C21H26O3 326.19 -2.8152 3.44 8.373 1 2 57.53 12 2 24 1 InChI=1S/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2 IAXIHKJASWPASP-UHFFFAOYSA-N O=C(c1c(O)cccc1O)CCCCCCCCc1ccccc1 NPC196976 Malabaricone B 1-(2,6-dihydroxyphenyl)-9-(4-hydroxyphenyl)nonan-1-one CHEMBL489354 163001 ZINC000001564958 27176 NPC196976 C21H26O4 342.18 -3.2755 3.33 6.355 1 3 77.76 13 2 25 1 InChI=1S/C21H26O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,22,24-25H,1-6,8-9H2 KOAPDMKKECXPHX-UHFFFAOYSA-N Oc1ccc(cc1)CCCCCCCCC(=O)c1c(O)cccc1O NPC244441 Malabaricone C 1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one CHEMBL524100 100313 ZINC000001564959 27175 NPC244441 C21H26O5 358.18 -3.7358 3.22 5.61 1 4 97.99 14 2 26 1 InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2 HCOZRFYGIFMIEX-UHFFFAOYSA-N Oc1cc(CCCCCCCCC(=O)c2c(O)cccc2O)ccc1O NPC98098 Maleic Acid (Z)-but-2-enedioic acid CHEMBL539648 444266 UNPD160907 24121 NPC98098 C4H4O4 116.01 -0.2252 1.46 -0.416 4 2 74.6 4 0 8 0 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- VZCYOOQTPOCHFL-UPHRSURJSA-N OC(=O)/C=C\C(=O)O NPC111490 Mallotinic Acid CHEMBL448796 10056140 UNPD69960 NPC111490 C34H26O23 802.09 -6.863 2.67 -1.597 11 14 397.65 20 6 57 2 InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)8-3-13(37)20(40)24(44)17(8)18-9(33(52)56-29)5-15(22(42)25(18)45)54-28-10(30(48)49)4-14(38)21(41)26(28)46/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1 AJIFASHLGBHDDS-GEFDNOIESA-N O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O NPC186628 Mallotophenone 1-[3-[(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone CHEMBL504060 179090 ZINC000000900227 13425 NPC186628 C21H24O8 404.15 -0.7124 2.89 1.322 2 4 133.52 16 2 29 0 InChI=1S/C21H24O8/c1-8-16(24)14(10(3)22)18(26)12(20(8)28-5)7-13-19(27)15(11(4)23)17(25)9(2)21(13)29-6/h24-27H,7H2,1-6H3 JXSPGOIAWPYMGS-UHFFFAOYSA-N COc1c(Cc2c(OC)c(C)c(c(c2O)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C NPC228779 Mallotus B (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one CHEMBL2426500 73352327 UNPD186553 NPC228779 C30H30O8 518.19 -0.0133 3.88 3.868 2 5 144.52 15 4 38 0 InChI=1S/C30H30O8/c1-14(2)10-11-18-27(35)20(12-19-25(33)15(3)26(34)23(16(4)31)29(19)37)30-24(28(18)36)21(32)13-22(38-30)17-8-6-5-7-9-17/h5-10,22,33-37H,11-13H2,1-4H3/t22-/m0/s1 NMVQTCAUGXWCNZ-QFIPXVFZSA-N CC(=CCc1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)C NPC3474 Mallotusinic Acid CHEMBL506817 16201525 UNPD39413 31480 NPC3474 C48H32O32 1120.09 -8.7694 3.22 -2.152 17 17 537.24 23 10 80 2 InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/t21-,26+,36-,38+,39-,46+,48+/m1/s1 MWPRJJBXNINUTQ-PDRZNIRRSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]4[C@H]1OC(=O)c1cc(O)c(c5c1[C@@H]1C(=CC(=O)[C@](O5)(C1(O)O)O)C(=O)O[C@H]24)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O NPC3343 Malonic Acid propanedioic acid CHEMBL7942 867;23511544 UNPD90542 NPC3343 C3H4O4 104.01 -0.4448 1.35 -0.299 4 2 74.6 4 0 7 0 InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) OFOBLEOULBTSOW-UHFFFAOYSA-N OC(=O)CC(=O)O NPC158853 Maltol 3-hydroxy-2-methylpyran-4-one CHEMBL31422 8369 UNPD156476 36020 NPC158853 C6H6O3 126.03 -0.6804 1.79 0.907 3 1 46.53 2 1 9 0 InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 XPCTZQVDEJYUGT-UHFFFAOYSA-N O=c1ccoc(c1O)C NPC127624 Malvidin 2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3,5,7-triol CHEMBL255753 159287 UNPD157597 13449 NPC127624 C17H14O7 332.09 -1.9448 2.56 0.388 1 5 99.38 9 3 24 0 InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p+1 KZMACGJDUUWFCH-UHFFFAOYSA-O COc1cc(cc(c1O)OC)c1[o+]c2cc(O)cc(c2cc1O)O NPC21324 Malyngamide N (E,7S)-N-[(Z)-3-chloro-2-[(1S,6S)-4-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-6-yl]prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide CHEMBL485775 10528184 UNPD135795 NPC21324 C26H40ClNO4 465.26 -0.3027 3.66 4.772 5 0 59.14 21 2 32 1 InChI=1S/C26H40ClNO4/c1-5-6-7-8-10-13-22(31-4)14-11-9-12-15-24(29)28(3)19-21(18-27)26-23(32-26)17-16-20(2)25(26)30/h9,11,16,18,22-23H,5-8,10,12-15,17,19H2,1-4H3/b11-9+,21-18-/t22-,23-,26-/m0/s1 NTWGVTHKTLNPTB-SERKONDUSA-N CCCCCCC[C@@H](C/C=C/CCC(=O)N(C/C(=C/Cl)/[C@]12O[C@H]1CC=C(C2=O)C)C)OC NPC46764 Malyngamide S (E,7S)-N-[(E)-3-chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]prop-2-enyl]-7-methoxydodec-4-enamide CHEMBL523553 643654 UNPD127698 NPC46764 C26H42ClNO5 483.28 0.3144 3.55 3.554 6 2 96.19 22 1 33 1 InChI=1S/C26H42ClNO5/c1-7-8-10-13-20(33-6)14-11-9-12-15-21(29)28-17-19(16-27)22-24(31)25(3,4)23(30)18(2)26(22,5)32/h9,11,16,18,20,22,32H,7-8,10,12-15,17H2,1-6H3,(H,28,29)/b11-9+,19-16-/t18-,20+,22+,26-/m1/s1 YISCQTHSBLSJHQ-JLKVJSSTSA-N CCCCC[C@@H](C/C=C/CCC(=NC/C(=C/Cl)/[C@H]1C(=O)C(C)(C)C(=O)[C@H]([C@@]1(C)O)C)O)OC NPC36181 Mammea A/Ac 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one CHEMBL453876 44546137 UNPD147491 NPC36181 C24H24O5 392.16 0.5655 3.55 6.451 2 2 83.83 11 3 29 1 InChI=1S/C24H24O5/c1-4-8-18(25)21-22(27)16(12-11-14(2)3)24-20(23(21)28)17(13-19(26)29-24)15-9-6-5-7-10-15/h5-7,9-11,13,27-28H,4,8,12H2,1-3H3 NWWAVRDKPXDXSM-UHFFFAOYSA-N CCCC(=O)c1c(O)c2c(cc(=O)oc2c(c1O)CC=C(C)C)c1ccccc1 NPC221173 Mammea B/Ac Cyclo D 6-butanoyl-5-hydroxy-8,8-dimethyl-4-propylpyrano[2,3-h]chromen-2-one CHEMBL2064612 70684457 UNPD55234 NPC221173 C21H24O5 356.16 -0.1181 3.22 3.817 2 1 72.83 10 3 26 0 InChI=1S/C21H24O5/c1-5-7-12-11-15(23)25-19-13-9-10-21(3,4)26-20(13)17(14(22)8-6-2)18(24)16(12)19/h9-11,24H,5-8H2,1-4H3 SMRSMFDNXPPPCA-UHFFFAOYSA-N CCCC(=O)c1c2OC(C)(C)C=Cc2c2c(c1O)c(CCC)cc(=O)o2 NPC470556 Mammea E/Bb [(1S)-1-[5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate CHEMBL2064613 70682370 NPC470556 C24H30O7 430.2 0.4572 3.33 3.523 4 2 110.13 17 2 31 0 InChI=1S/C24H30O7/c1-7-13(5)21(27)20-23(29)15(10-9-12(3)4)22(28)19-16(11-18(26)31-24(19)20)17(8-2)30-14(6)25/h9,11,13,17,28-29H,7-8,10H2,1-6H3/t13?,17-/m0/s1 CIJFRPODNXMJFU-RUINGEJQSA-N CCC(C(=O)c1c(O)c(CC=C(C)C)c(c2c1oc(=O)cc2[C@@H](OC(=O)C)CC)O)C NPC112829 Mammeasin A [(1S)-1-[8-butanoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-oxochromen-4-yl]propyl] acetate CHEMBL2064606 66559530 UNPD229241 NPC112829 C28H36O7 484.25 1.4294 3.77 5.052 4 2 110.13 20 2 35 2 InChI=1S/C28H36O7/c1-7-10-21(30)25-27(33)19(14-13-17(5)12-9-11-16(3)4)26(32)24-20(15-23(31)35-28(24)25)22(8-2)34-18(6)29/h11,13,15,22,32-33H,7-10,12,14H2,1-6H3/b17-13+/t22-/m0/s1 YSEYMBBIBGSBCM-OEHGHSTBSA-N CCCC(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2[C@@H](OC(=O)C)CC)O NPC307895 Mammeasin B [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(3-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate CHEMBL2064607 66559531 UNPD210255 NPC307895 C29H38O7 498.26 2.239 3.88 5.56 4 2 110.13 21 2 36 2 InChI=1S/C29H38O7/c1-8-23(35-19(7)30)21-15-24(32)36-29-25(21)27(33)20(13-12-18(6)11-9-10-16(2)3)28(34)26(29)22(31)14-17(4)5/h10,12,15,17,23,33-34H,8-9,11,13-14H2,1-7H3/b18-12+/t23-/m0/s1 ORNWXFDALTWWQH-SJQUQUAPSA-N CC[C@@H](c1cc(=O)oc2c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2C(=O)CC(C)C)O)OC(=O)C NPC1886 Mammeisin 5,7-dihydroxy-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one CHEMBL194485 5281419 ZINC000095619153 13466 NPC1886 C25H26O5 406.18 1.3751 3.66 6.959 2 2 83.83 12 3 30 1 InChI=1S/C25H26O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,28-29H,11-12H2,1-4H3 JIFOADIANOIMSK-UHFFFAOYSA-N CC(CC(=O)c1c(O)c2c(cc(=O)oc2c(c1O)CC=C(C)C)c1ccccc1)C NPC470372 Manassantin A 2-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-5-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]phenol CHEMBL2021442 70685494 NPC470372 C41H50O11 718.34 -2.0352 4.76 5.799 3 3 134.53 27 5 52 2 InChI=1S/C41H50O11/c1-22-23(2)41(29-13-17-34(37(21-29)49-9)51-25(4)39(44)27-11-16-33(46-6)36(20-27)48-8)52-40(22)28-12-14-31(30(42)18-28)50-24(3)38(43)26-10-15-32(45-5)35(19-26)47-7/h10-25,38-44H,1-9H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1 BHSIFEWQADUTCG-FZBBBUCASA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)O)O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C NPC93610 Manassantin B (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol CHEMBL461308 10439828 ZINC000049850470 NPC93610 C41H48O11 716.32 -1.8258 4.76 6.245 3 2 123.53 24 6 52 2 InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1 GSWZMFDCPMPHDL-FZBBBUCASA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C NPC160548 Mandelic Acid 2-hydroxy-2-phenylacetic acid CHEMBL1609 1292 NPC160548 C8H8O3 152.05 -0.8572 2.01 1.894 3 2 57.53 4 1 11 0 InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11) IWYDHOAUDWTVEP-UHFFFAOYSA-N OC(c1ccccc1)C(=O)O NPC228383 Mangiferin 1,3,6,7-tetrahydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one CHEMBL464825 5281647 ZINC000004098535 NPC228383 C19H18O11 422.08 -4.4948 2.34 -1.995 6 8 197.37 10 4 30 1 InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1 AEDDIBAIWPIIBD-ZJKJAXBQSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O NPC16287 Mangiferonic Acid CHEMBL490331 14034474 UNPD106954 31494 NPC16287 C30H46O3 454.34 2.9855 4.43 9.859 3 1 54.37 12 5 33 1 InChI=1S/C30H46O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-23H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9+/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1 MZPNVEOVZSHYMZ-NTXGJNAHSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)CC/C=C(/C(=O)O)\C NPC275780 Mangostanin 5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one CHEMBL561643 5495929 UNPD149485 13477 NPC275780 C24H24O6 408.16 1.3949 3.44 3.04 1 2 85.22 10 4 30 0 InChI=1S/C24H24O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,8-11,25-26H,7H2,1-5H3 HQWHKELJHUFLGD-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C NPC117854 Mangostanol 3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one CHEMBL1224250 10048103 13479 NPC117854 C24H26O7 426.17 0.4788 3.33 2.201 2 3 105.45 11 4 31 0 InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,9-10,18,25-27H,7-8H2,1-5H3 KCMPFWGUVNEDHW-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)CC(C(O2)(C)C)O NPC228785 Mangostin 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one CHEMBL323197 5281650 ZINC000005430812 13485 NPC228785 C24H26O6 410.17 1.9042 3.44 3.11 1 3 96.22 13 3 30 0 InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 GNRIZKKCNOBBMO-UHFFFAOYSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O NPC227337 Mangostinone 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5-trihydroxyxanthen-9-one CHEMBL481310 6478778 ZINC000015120713 13488 NPC227337 C23H24O5 380.16 1.3108 3.44 3.906 1 3 86.99 11 3 28 0 InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19-20(21(15)26)22(27)16-8-5-9-17(24)23(16)28-19/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3/b14-10+ RJLWIAOXQDZMTB-GXDHUFHOSA-N C/C(=C\Cc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1)/CCC=C(C)C NPC42482 Manioside A CHEMBL1169844 49799046 ZINC000238809303 NPC42482 C39H62O13 738.42 -3.4276 4.32 2.338 13 7 196.99 17 8 52 2 InChI=1S/C39H62O13/c1-18-8-13-38(47-17-18)20(3)39(46)27(52-38)15-25-23-7-6-21-14-22(9-11-36(21,4)24(23)10-12-37(25,39)5)49-35-32(45)33(29(42)26(16-40)50-35)51-34-31(44)30(43)28(41)19(2)48-34/h6,18-20,22-35,40-46H,7-17H2,1-5H3/t18-,19+,20-,22+,23-,24+,25+,26-,27+,28+,29-,30-,31-,32-,33+,34+,35-,36+,37+,38-,39-/m1/s1 PESPHCXEIPYBIA-ROYLHSTISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC86412 Mannitol (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol CHEMBL689 6251 UNPD76203 13497 NPC86412 C6H14O6 182.08 -2.9402 1.46 -3.896 6 6 121.38 11 0 12 1 InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 FBPFZTCFMRRESA-KVTDHHQDSA-N OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O NPC133461 Mansonone C 3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione CHEMBL508283 21742 ZINC000001531791 13506 NPC133461 C15H16O2 228.12 1.6015 2.89 4.368 2 0 34.14 5 2 17 0 InChI=1S/C15H16O2/c1-8(2)11-6-5-9(3)13-12(11)7-10(4)14(16)15(13)17/h5-8H,1-4H3 GREWJSSEUGRGIT-UHFFFAOYSA-N CC1=Cc2c(ccc(c2C(=O)C1=O)C)C(C)C NPC135730 Mansonone E CHEMBL362672 94303 13508 NPC135730 C15H14O3 242.09 0.5727 2.78 2.798 3 0 43.37 3 3 18 0 InChI=1S/C15H14O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-5,8H,6H2,1-3H3 SYWTYRLIJCHSLJ-UHFFFAOYSA-N CC1COC2=C(C)C(=O)C(=O)c3c2c1ccc3C NPC13784 Mansonone F CHEMBL197655 94304 ZINC000001704127 13509 NPC13784 C15H12O3 240.08 0.8209 2.78 2.598 3 0 43.37 3 3 18 0 InChI=1S/C15H12O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-6H,1-3H3 WSRLWSPFIOAYST-UHFFFAOYSA-N CC1=C2OC=C(c3c2c(C(=O)C1=O)c(C)cc3)C NPC282577 Mansonone G 6-hydroxy-3,8-dimethyl-5-propan-2-ylnaphthalene-1,2-dione CHEMBL2206793 608583 ZINC000014445073 13510 NPC282577 C15H16O3 244.11 1.1412 2.78 2.561 2 1 54.37 6 2 18 0 InChI=1S/C15H16O3/c1-7(2)12-10-5-9(4)14(17)15(18)13(10)8(3)6-11(12)16/h5-7,16H,1-4H3 KAIIHLMDZDKJOC-UHFFFAOYSA-N O=C1C(=Cc2c(C1=O)c(C)cc(c2C(C)C)O)C NPC218970 Maoecrystal C CHEMBL2088266 14109075 ZINC000084732645 NPC218970 C20H26O5 346.18 -0.5559 3.11 0.711 5 3 86.99 5 3 25 0 InChI=1S/C20H26O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-12,14-16,22-24H,1,4-5,8-9H2,2-3H3/t11-,12+,14-,15-,16+,18-,19+,20-/m1/s1 AYICIQWCTWRIFH-QQSVSSDMSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)[C@]1(O)OC[C@@]23C(=O)C=CC([C@H]2[C@@H]1O)(C)C NPC85391 Maoecrystal I CHEMBL253333 44445756 13523 NPC85391 C22H30O8 422.19 -2.4273 3 -0.355 8 4 133.52 9 3 30 0 InChI=1S/C22H30O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,7-12)17(10)26)18(27)16(20)19(3,8-29-11(2)23)14(24)6-15(20)25/h12-16,18,24-25,27-28H,1,4-9H2,2-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21+,22+/m1/s1 HMWUNMFAGJJPBJ-MAZUHHGLSA-N CC(=O)OC[C@]1(C)[C@@H](O)C[C@H]([C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O NPC131903 Maoecrystal J CHEMBL1641879 53317860 34916 NPC131903 C24H32O8 448.21 -1.4751 3.22 1.415 8 2 119.36 10 3 32 0 InChI=1S/C24H32O8/c1-12-15-5-6-16-22-8-7-17(32-14(3)26)21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(16,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17+,18-,20+,21-,22-,23+,24+/m1/s1 SLUROFCVEYCYDJ-MIWKWXCYSA-N CC(=O)OC[C@]1(C)[C@H](CC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)OC(=O)C NPC268343 Maoecrystal M CHEMBL1641884 53324467 13527 NPC268343 C48H64O16 896.42 4.98 0.926 16 4 20 64 1 InChI=1S/C48H64O16/c1-23(49)59-19-39(5)31-17-45(57)47-29(41(31,21-61-45)13-11-33(39)63-25(3)51)9-7-27(35(47)53)43(37(47)55)15-16-44(43)28-8-10-30-42-14-12-34(64-26(4)52)40(6,20-60-24(2)50)32(42)18-46(58,62-22-42)48(30,36(28)54)38(44)56/h27-36,53-54,57-58H,7-22H2,1-6H3/t27-,28-,29+,30+,31-,32-,33?,34?,35-,36-,39+,40+,41-,42-,43?,44?,45+,46+,47-,48-/m1/s1 XAUPVVJNAXCPIJ-XVWPPZNOSA-N CC(=O)OC[C@]1(C)C(CC[C@@]23[C@@H]1C[C@](O)(OC2)[C@]12[C@H]3CC[C@H]([C@H]1O)C1(C2=O)CCC21[C@@H]1CC[C@@H]3[C@](C2=O)([C@@H]1O)[C@@]1(O)OC[C@@]23CCC([C@@]([C@H]2C1)(C)COC(=O)C)OC(=O)C)OC(=O)C NPC163249 Maoecrystal P CHEMBL465683 20056132 ZINC000040395473 13530 NPC163249 C20H22O5 342.15 -0.1585 3.11 0.923 5 1 80.67 3 3 25 0 InChI=1S/C20H22O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13,22H,1,4-8H2,2-3H3/t10-,11-,13-,19+,20-/m1/s1 PTXBJCCXMBZGPW-ZUIFNPILSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)C(=C1[C@@]23CO[C@@H](C1(C)C)CC2=O)O NPC274827 Maoecrystal R CHEMBL1641882 53316534 13532 NPC274827 C26H34O9 490.22 -1.096 3.33 1.726 9 1 125.43 12 3 35 0 InChI=1S/C26H34O9/c1-13-17-6-7-18-24-12-33-26(31,25(18,10-17)21(13)30)22(35-16(4)29)20(24)23(5,11-32-14(2)27)9-8-19(24)34-15(3)28/h17-20,22,31H,1,6-12H2,2-5H3/t17-,18+,19-,20-,22+,23-,24-,25+,26+/m1/s1 NETLVPWZRKTNPY-PYAZLTRKSA-N CC(=O)O[C@H]1[C@@H]2[C@](C)(CC[C@H]([C@@]32CO[C@]1(O)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)OC(=O)C)COC(=O)C NPC320118 Maoesin D CHEMBL1641877 50901151 NPC320118 C24H30O8 446.19 -1.1173 3.22 1.005 8 2 119.36 10 3 32 0 InChI=1S/C24H30O8/c1-12-15-5-6-16-22-8-7-17(32-14(3)26)21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(16,9-15)19(12)27/h5-6,15-18,20,28-29H,1,7-11H2,2-4H3/t15-,16+,17+,18-,20+,21-,22-,23+,24+/m1/s1 FUWZKRPAEKGTSW-MIWKWXCYSA-N CC(=O)OC[C@]1(C)[C@H](CC[C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3C=C[C@H](C1)C(=C)C2=O)OC(=O)C NPC105525 Maplexin A [(2R,3R,4R,5S)-3,5-dihydroxy-2-(hydroxymethyl)oxan-4-yl] 3,4,5-trihydroxybenzoate CHEMBL1933679 56835101 UNPD205935 NPC105525 C13H16O9 316.08 -3.1854 1.9 -1.627 6 6 156.91 10 2 22 1 InChI=1S/C13H16O9/c14-3-9-11(19)12(8(17)4-21-9)22-13(20)5-1-6(15)10(18)7(16)2-5/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11+,12+/m0/s1 MSANRIKNONNWHX-LUTQBAROSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O NPC12218 Maplexin B [(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate CHEMBL1933680 56835118 UNPD205934 NPC12218 C13H16O9 316.08 -3.1854 1.9 -1.627 6 6 156.91 10 2 22 1 InChI=1S/C13H16O9/c14-3-9-12(11(19)8(17)4-21-9)22-13(20)5-1-6(15)10(18)7(16)2-5/h1-2,8-9,11-12,14-19H,3-4H2/t8-,9+,11+,12+/m0/s1 RLDCPODFUAIPRT-LUTQBAROSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O NPC121573 Maplexin C [(3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate CHEMBL1933682 56835119 UNPD205937 NPC121573 C20H20O13 468.09 -4.1971 2.23 -0.805 7 8 223.67 15 3 33 1 InChI=1S/C20H20O13/c21-5-13-17(28)18(33-20(30)8-3-11(24)16(27)12(25)4-8)14(6-31-13)32-19(29)7-1-9(22)15(26)10(23)2-7/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1 BHJGLIPKIVIMEJ-LTCOOKNTSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC22176 Maplexin D [(3S,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate CHEMBL1933683 56835120 UNPD205936 NPC22176 C20H20O13 468.09 -4.1971 2.23 -1.234 7 8 223.67 15 3 33 1 InChI=1S/C20H20O13/c21-5-13-18(33-20(30)8-3-11(24)16(27)12(25)4-8)17(28)14(6-31-13)32-19(29)7-1-9(22)15(26)10(23)2-7/h1-4,13-14,17-18,21-28H,5-6H2/t13-,14+,17-,18-/m1/s1 MAAFPSYEXHLRIU-LTCOOKNTSA-N OC[C@H]1OC[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC142528 Maplexin E [(2R,3S,4R,5S)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL1933686 56835121 UNPD205938 NPC142528 C27H24O17 620.1 -5.2088 2.56 -0.412 8 10 290.43 20 4 44 1 InChI=1S/C27H24O17/c28-12-1-9(2-13(29)20(12)34)25(38)42-8-19-24(44-27(40)11-5-16(32)22(36)17(33)6-11)23(37)18(7-41-19)43-26(39)10-3-14(30)21(35)15(31)4-10/h1-6,18-19,23-24,28-37H,7-8H2/t18-,19+,23+,24+/m0/s1 BPVTXEMSGYROPO-PLXZFBFJSA-N O[C@@H]1[C@H](CO[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC66840 Marchantin A CHEMBL2040589 442710 ZINC000004098631 NPC66840 C28H24O5 440.16 -1.4395 3.99 7.731 0 3 79.15 3 4 33 1 InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2 LLMFFOXSSQHNFR-UHFFFAOYSA-N Oc1c(O)cc2cc1Oc1ccc(cc1)CCc1c(Oc3cc(CC2)ccc3)c(O)ccc1 NPC474227 Marchantin A Trimethyl Ether CHEMBL463761 10457959 NPC474227 C31H30O5 482.21 -0.214 4.32 8.859 0 0 46.15 6 4 36 1 InChI=1S/C31H30O5/c1-32-27-9-5-7-24-15-12-21-13-16-25(17-14-21)35-29-20-23(19-28(33-2)31(29)34-3)11-10-22-6-4-8-26(18-22)36-30(24)27/h4-9,13-14,16-20H,10-12,15H2,1-3H3 JNMUZWBJUZBJLP-UHFFFAOYSA-N COc1cc2CCc3cccc(c3)Oc3c(CCc4ccc(Oc(c1OC)c2)cc4)cccc3OC NPC256307 Marchantin B CHEMBL2040593 5319271 UNPD21711 NPC256307 C28H24O6 456.16 -1.8998 3.88 7.197 0 4 99.38 4 4 34 1 InChI=1S/C28H24O6/c29-23-13-10-20-9-6-17-7-11-21(12-8-17)33-25-16-19(15-24(30)26(25)31)5-4-18-2-1-3-22(14-18)34-28(20)27(23)32/h1-3,7-8,10-16,29-32H,4-6,9H2 NCHXANMHUQGJGW-UHFFFAOYSA-N Oc1c(O)ccc2c1Oc1cccc(c1)CCc1cc(O)c(c(c1)Oc1ccc(CC2)cc1)O NPC134431 Marchantin C CHEMBL1243029 5319272 UNPD55203 13545 NPC134431 C28H24O4 424.17 -0.9792 4.1 8.265 0 2 58.92 2 4 32 1 InChI=1S/C28H24O4/c29-25-16-12-21-8-7-20-3-1-5-24(17-20)32-28-22(4-2-6-26(28)30)13-9-19-10-14-23(15-11-19)31-27(25)18-21/h1-6,10-12,14-18,29-30H,7-9,13H2 BLRFPCOIKKIKNC-UHFFFAOYSA-N Oc1ccc2cc1Oc1ccc(cc1)CCc1c(Oc3cc(CC2)ccc3)c(O)ccc1 NPC88043 Marein (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one CHEMBL490510 6441269 UNPD64235 NPC88043 C21H22O11 450.12 -3.9511 2.56 0.377 6 8 197.37 14 3 32 1 InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 XGEYXJDOVMEJNG-HTFDPZBKSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2O)O)C(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC244699 Maritinone 5-hydroxy-8-(4-hydroxy-7-methyl-5,8-dioxonaphthalen-1-yl)-2-methylnaphthalene-1,4-dione CHEMBL512154 633024 UNPD179876 33394 NPC244699 C22H14O6 374.08 -0.3608 3.22 0.68 4 2 108.74 5 4 28 0 InChI=1S/C22H14O6/c1-9-7-15(25)19-13(23)5-3-11(17(19)21(9)27)12-4-6-14(24)20-16(26)8-10(2)22(28)18(12)20/h3-8,23-24H,1-2H3 XCRMWTKECYDCOD-UHFFFAOYSA-N CC1=CC(=O)c2c(C1=O)c(ccc2O)c1ccc(c2c1C(=O)C(=CC2=O)C)O NPC469630 Marlignan G CHEMBL1094873 46888562 NPC469630 C29H34O7 494.23 -0.7327 3.88 5.071 1 2 86.61 15 4 36 1 InChI=1S/C29H34O7/c1-16-12-19-13-21(30)26(32-3)28(34-5)23(19)24-20(14-22(31)27(33-4)29(24)35-6)25(17(16)2)36-15-18-10-8-7-9-11-18/h7-11,13-14,16-17,25,30-31H,12,15H2,1-6H3/t16-,17-,25+/m0/s1 HNEIZJMWVBMZCE-XOWTYJCDSA-N COc1c(OC)c(O)cc2c1c1c(C[C@@H]([C@@H]([C@H]2OCc2ccccc2)C)C)cc(c(c1OC)OC)O NPC67003 Marrubenol (1R,3R,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol CHEMBL389065 10449689 ZINC000028648780 13566 NPC67003 C20H32O4 336.23 -0.9014 3.22 2.728 3 3 73.83 10 3 24 0 InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1 NZMHIKFTAXRIDL-FQFOHHTNSA-N OC[C@@]1(C)CCC[C@]2([C@H]1[C@H](O)C[C@H]([C@]2(O)CCc1cocc1)C)C NPC34927 Martynoside A [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL503531 5319292 ZINC000049889542 NPC34927 C31H40O15 652.24 -3.4808 3.22 -0.022 11 7 223.29 23 4 46 3 InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1 WLWAYPFRKDSFCL-CNMJWYMJSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC84319 Maslinic Acid (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL201515 73659 UNPD34556 36449 NPC84319 C30H48O4 472.36 1.9071 4.32 8.24 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 MDZKJHQSJHYOHJ-LLICELPBSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C NPC136313 Maslinic Acid Methyl Ester methyl (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL202346 13653327 ZINC000028568752 NPC136313 C31H50O4 486.37 2.1581 4.43 8.561 4 2 66.76 12 5 35 1 InChI=1S/C31H50O4/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21+,22-,23+,24-,28-,29+,30+,31-/m0/s1 OTDUGESKRJHFHR-SUXCAEKLSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)(C)C NPC68779 Matairesinol (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one CHEMBL425148 119205 ZINC000001595957 34870 NPC68779 C20H22O6 358.14 -0.9121 3 2.415 2 2 85.22 10 3 26 0 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 MATGKVZWFZHCLI-LSDHHAIUSA-N COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)O NPC31187 Maytenoic Acid (2R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid CHEMBL458132 169521 ZINC000031490064 NPC31187 C30H48O3 456.36 2.3357 4.43 10.119 3 1 54.37 9 5 33 1 InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1 WHWHDGKOSUKYOV-GDXNDQEESA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C NPC471215 Medicarpin 6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL238823 3347979 NPC471215 C15H12O4 256.07 -1.5737 2.67 1.795 0 2 58.92 2 4 19 0 InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2 ODMIEGVTNZNSLD-UHFFFAOYSA-N Oc1ccc2c(c1)OCC1C2Oc2c1ccc(c2)O NPC99572 Medioresinol 4-[(3S,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol CHEMBL513023 332425 32985 NPC99572 C21H24O7 388.15 -2.074 3 1.24 2 2 86.61 10 4 28 0 InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3/t13-,14-,20+,21?/m0/s1 VJOBNGRIBLNUKN-ITZZLVQVSA-N COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1COC2c1cc(OC)c(c(c1)OC)O NPC475803 Megathyrin A CHEMBL516482 10315734 NPC475803 C20H28O5 348.19 -1.2082 3.11 1.06 5 3 86.99 5 3 25 0 InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-19(24,20(12,15(10)22)16(11)23)8-13(18)17(2,3)7-6-14(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16+,18-,19-,20-/m0/s1 VPZCKRKZFRCZMX-KLQXUPCOSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2C1)(C)C NPC310220 Meglutol 3-hydroxy-3-methylpentanedioic acid CHEMBL50444 1662 UNPD12362 NPC310220 C6H10O5 162.05 -0.7157 1.57 -0.965 5 3 94.83 8 0 11 0 InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) NPOAOTPXWNWTSH-UHFFFAOYSA-N OC(=O)CC(CC(=O)O)(O)C NPC307963 Melatonin N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide CHEMBL45 896 UNPD14348 NPC307963 C13H16N2O2 232.12 -0.5009 2.45 1.76 3 2 57.61 7 2 17 0 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) DRLFMBDRBRZALE-UHFFFAOYSA-N COc1ccc2c(c1)c(CCN=C(O)C)c[nH]2 NPC471142 Melcanthin C methyl (3aS,4S,5R,6E,8S,10E,11aR)-5-acetyloxy-8-hydroxy-10-(hydroxymethyl)-3-methylidene-4-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate CHEMBL2380781 73354912 NPC471142 C22H28O10 452.17 0.1841 2.78 -0.028 10 2 145.66 14 2 32 0 InChI=1S/C22H28O10/c1-10(2)20(26)32-19-17-11(3)21(27)31-16(17)7-13(9-23)6-14(25)8-15(22(28)29-5)18(19)30-12(4)24/h7-8,10,14,16-19,23,25H,3,6,9H2,1-2,4-5H3/b13-7+,15-8+/t14-,16+,17-,18+,19-/m0/s1 ITNBCDHJIVJLJO-OQESSQTCSA-N COC(=O)/C/1=C/[C@@H](O)C/C(=C\[C@@H]2[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C(C)C)C(=C)C(=O)O2)/CO NPC43945 Menadione 2-methylnaphthalene-1,4-dione CHEMBL590 4055 UNPD159021 14604 NPC43945 C11H8O2 172.05 0.2799 2.45 2.141 2 0 34.14 1 2 13 0 InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 MJVAVZPDRWSRRC-UHFFFAOYSA-N O=C1C=C(C)C(=O)c2c1cccc2 NPC284475 Menatetrenone 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione CHEMBL259223 5282367 23270 NPC284475 C31H40O2 444.3 5.765 4.65 9.23 2 0 34.14 17 2 33 2 InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+ DKHGMERMDICWDU-GHDNBGIDSA-N C/C(=C\CC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C)/CC/C=C(/CCC=C(C)C)\C NPC306555 Menisperine 1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-11-ol CHEMBL175775 30358 23914 NPC306555 C21H25NO4 356.19 -1.5758 3.22 1.527 0 1 47.92 9 4 26 0 InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1 XQINTCORIZHGFD-UHFFFAOYSA-O COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3 NPC59035 Menthofuran 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran CHEMBL1522900 329983 32982 NPC59035 C10H14O 150.1 1.0017 2.45 2.834 0 0 13.14 2 2 11 0 InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3 YGWKXXYGDYYFJU-UHFFFAOYSA-N CC1CCc2c(C1)occ2C NPC223468 Menthol 5-methyl-2-propan-2-ylcyclohexan-1-ol CHEMBL256087 1254 NPC223468 C10H20O 156.15 0.6563 2.45 3.211 1 1 20.23 5 1 11 0 InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3 NOOLISFMXDJSKH-UHFFFAOYSA-N CC1CCC(C(C1)O)C(C)C NPC194034 Mephenesin 3-(2-methylphenoxy)propane-1,2-diol CHEMBL229128 4059 NPC194034 C10H14O3 182.09 -0.4599 2.23 1.294 2 2 49.69 7 1 13 0 InChI=1S/C10H14O3/c1-8-4-2-3-5-10(8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3 JWDYCNIAQWPBHD-UHFFFAOYSA-N OCC(COc1ccccc1C)O NPC189314 Mercaptopurine 3,7-dihydropurine-6-thione CHEMBL1425 667490 UNPD167203 NPC189314 C5H4N4S 152.02 0.0906 1.46 0.254 4 1 93.26 1 2 10 0 InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) GLVAUDGFNGKCSF-UHFFFAOYSA-N Sc1ncnc2c1nc[nH]2 NPC105513 Mescaline 2-(3,4,5-trimethoxyphenyl)ethanamine CHEMBL26687 4076 ZINC000000001689 13788 NPC105513 C11H17NO3 211.12 -0.6381 2.23 0.735 1 1 53.71 9 1 15 0 InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3 RHCSKNNOAZULRK-UHFFFAOYSA-N NCCc1cc(OC)c(c(c1)OC)OC NPC232316 Mesodihydroguaiaretic Acid 4-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL430464 476856 ZINC000015052537 NPC232316 C20H26O4 330.18 -0.115 3.22 5.238 0 2 58.92 13 2 24 1 InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+ ADFOLUXMYYCTRR-OKILXGFUSA-N COc1cc(ccc1O)C[C@H]([C@H](Cc1ccc(c(c1)OC)O)C)C NPC117780 Meso-Monomethyldihydroguaiaretic Acid 4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol CHEMBL551810 11725068 UNPD101353 NPC117780 C21H28O4 344.2 0.2935 3.33 5.757 0 1 47.92 14 2 25 1 InChI=1S/C21H28O4/c1-14(10-16-6-8-18(22)20(12-16)24-4)15(2)11-17-7-9-19(23-3)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3/t14-,15+/m1/s1 NNYAKQAKXHZMKI-CABCVRRESA-N COc1cc(ccc1OC)C[C@@H]([C@@H](Cc1ccc(c(c1)OC)O)C)C NPC469932 Mesuagenin A 5-hydroxy-2-methyl-6-(3-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one CHEMBL1277495 49870983 NPC469932 C30H32O5 472.22 2.4937 4.21 8.176 2 1 72.83 13 4 35 1 InChI=1S/C30H32O5/c1-18(2)10-9-14-30(5)15-13-21-27(33)26(23(31)16-19(3)4)29-25(28(21)35-30)22(17-24(32)34-29)20-11-7-6-8-12-20/h6-8,10-13,15,17,19,33H,9,14,16H2,1-5H3 STYQYOHXCPHKKX-UHFFFAOYSA-N CC(CC(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)CCC=C(C)C)C NPC469933 Mesuagenin B 5-hydroxy-2-methyl-6-(2-methylbutanoyl)-2-(4-methylpent-3-enyl)-10-phenylpyrano[2,3-f]chromen-8-one CHEMBL1277588 13917758 NPC469933 C30H32O5 472.22 1.9441 4.21 7.961 2 1 72.83 13 4 35 1 InChI=1S/C30H32O5/c1-6-19(4)26(32)25-27(33)21-14-16-30(5,15-10-11-18(2)3)35-28(21)24-22(17-23(31)34-29(24)25)20-12-8-7-9-13-20/h7-9,11-14,16-17,19,33H,6,10,15H2,1-5H3 GEYVIFNRNUBPHZ-UHFFFAOYSA-N CCC(C(=O)c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2c1ccccc1)(C)CCC=C(C)C)C NPC469934 Mesuagenin D 4-hydroxy-2-(2-hydroxy-5-methylhexan-2-yl)-2-methyl-5-(3-methylbutanoyl)-9-phenyl-3H-furo[2,3-f]chromen-7-one CHEMBL1277681 52945557 NPC469934 C30H36O6 492.25 1.0581 4.1 8.042 3 2 93.06 16 4 36 1 InChI=1S/C30H36O6/c1-17(2)12-13-29(5,34)30(6)16-21-26(33)25(22(31)14-18(3)4)28-24(27(21)36-30)20(15-23(32)35-28)19-10-8-7-9-11-19/h7-11,15,17-18,33-34H,12-14,16H2,1-6H3 PABMLJMVAOFHKY-UHFFFAOYSA-N CC(CCC(C1(C)Oc2c(C1)c(O)c(c1c2c(cc(=O)o1)c1ccccc1)C(=O)CC(C)C)(O)C)C NPC297886 Mesuagin 5-hydroxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one CHEMBL198546 5319380 ZINC000014589301 13798 NPC297886 C24H22O5 390.15 0.9924 3.55 5.676 2 1 72.83 8 4 29 1 InChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3 SVCPILBFQWTZFW-UHFFFAOYSA-N O=c1oc2c3C=CC(Oc3c(c(c2c(c1)c1ccccc1)O)C(=O)C(C)C)(C)C NPC94794 Mesuol 5,7-dihydroxy-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)-4-phenylchromen-2-one CHEMBL197069 5277586 ZINC000005359229 13804 NPC94794 C24H24O5 392.16 1.5017 3.55 6.175 2 2 83.83 11 3 29 1 InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3 IWUNXYBEJCJQHB-UHFFFAOYSA-N CC(=CCc1c(O)c(C(=O)C(C)C)c(c2c1oc(=O)cc2c1ccccc1)O)C NPC150837 Metacresol 3-methylphenol CHEMBL298312 342 UNPD76349 NPC150837 C7H8O 108.06 0.1817 2.12 2.367 0 1 20.23 2 1 8 0 InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 RLSSMJSEOOYNOY-UHFFFAOYSA-N Cc1cccc(c1)O NPC230775 Metformin 3-(diaminomethylidene)-1,1-dimethylguanidine CHEMBL1431 4091 UNPD213648 NPC230775 C4H11N5 129.1 -0.2231 1.35 0.558 5 4 88.99 6 0 9 0 InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) XZWYZXLIPXDOLR-UHFFFAOYSA-N CN(C(=N)NC(=N)N)C NPC256853 Methanesulfonylmethane methylsulfonylmethane CHEMBL25028 6213 UNPD27318 6407 NPC256853 C2H6O2S 94.01 -0.2206 1.35 0.09 2 0 42.52 2 0 5 0 InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 HHVIBTZHLRERCL-UHFFFAOYSA-N CS(=O)(=O)C NPC33320 Methoxsalen 9-methoxyfuro[3,2-g]chromen-7-one CHEMBL416 4114 ZINC000002548959 29497 NPC33320 C12H8O4 216.04 0.0641 2.34 1.69 1 0 48.67 2 3 16 0 InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 QXKHYNVANLEOEG-UHFFFAOYSA-N COc1c2oc(=O)ccc2cc2c1occ2 NPC15805 Methoxy Aucuparin 1,2,3-trimethoxy-5-phenylbenzene CHEMBL1080123 46186838 UNPD65329 NPC15805 C15H16O3 244.11 -0.1554 2.78 4.694 0 0 27.69 7 2 18 0 InChI=1S/C15H16O3/c1-16-13-9-12(11-7-5-4-6-8-11)10-14(17-2)15(13)18-3/h4-10H,1-3H3 FZELAUWRSAKWRF-UHFFFAOYSA-N COc1cc(cc(c1OC)OC)c1ccccc1 NPC188717 Methyl (1R)-1-Hydroxy-7-(Hydroxymethyl)-1,4A,5,7A-Tetrahydrocyclopenta[C]Pyran-4-Carboxylate methyl (1R)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate CHEMBL1317787 44144320 8272 NPC188717 C11H14O5 226.08 -1.1743 2.12 -0.746 5 2 75.99 6 2 16 0 InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7?,9?,11-/m1/s1 AZKVWQKMDGGDSV-LKXRVVKTSA-N COC(=O)C1=CO[C@H](C2C1CC=C2CO)O NPC23593 Methyl (1R,2R,3S,3Ar,8Bs)-3A-(1,3-Benzodioxol-5-Yl)-1,8B-Dihydroxy-6,8-Dimethoxy-3-Phenyl-2,3-Dihydro-1H-Cyclopenta[B][1]Benzofuran-2-Carboxylate methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate CHEMBL1986494 390507 ZINC000005838849 NPC23593 C28H26O9 506.16 -2.3656 3.55 4.879 4 2 112.91 11 6 37 0 InChI=1S/C28H26O9/c1-32-17-12-20(33-2)24-21(13-17)37-28(16-9-10-18-19(11-16)36-14-35-18)23(15-7-5-4-6-8-15)22(26(30)34-3)25(29)27(24,28)31/h4-13,22-23,25,29,31H,14H2,1-3H3/t22-,23-,25-,27+,28+/m1/s1 SAGBWAVFZFVBBQ-GWNOIRNCSA-N COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2([C@]([C@@H]1O)(O)c1c(O2)cc(cc1OC)OC)c1ccc2c(c1)OCO2 NPC100734 Methyl (1S,15R,17S,18S,19R,20R)-6,18-Dimethoxy-17-(3,4,5-Trimethoxybenzoyl)Oxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate methyl (1S,15R,17S,18S,19R,20R)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate CHEMBL1396912 6604180 NPC100734 C33H40N2O9 608.27 -0.8642 3.88 2.783 7 1 117.78 16 6 44 0 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m0/s1 QEVHRUUCFGRFIF-KWTXYEQSSA-N COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@@H]1[C@H](C2)C[C@@H]([C@H]([C@@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC NPC79129 Methyl (1S,15R,18R,19R,20S)-18-Hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate methyl (1S,15R,18R,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate CHEMBL2079555 3058605 UNPD174037 NPC79129 C21H26N2O3 354.19 -1.212 3.22 2.857 5 2 65.56 4 5 26 0 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18+,19+/m0/s1 BLGXFZZNTVWLAY-MQPLHJKPSA-N COC(=O)[C@H]1[C@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1 NPC293255 Methyl (1S,4As,5As,6R,10As)-1-Methyl-2'-Oxospiro[1,4A,5,5A,7,8,10,10A-Octahydropyrano[3,4-F]Indolizine-6,3'-1H-Indole]-4-Carboxylate methyl (1S,4aS,5aS,6R,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate CHEMBL1449034 10429112 ZINC000008829465 22189 NPC293255 C21H24N2O4 368.17 -0.6854 3.11 2.653 6 1 71.36 5 5 27 0 InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21+/m0/s1 JMIAZDVHNCCPDM-QLMFUGSGSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=Nc1c2cccc1)O)C NPC306344 Methyl (1S,4As,7As)-7-(Hydroxymethyl)-1-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,4A,5,7A-Tetrahydrocyclopenta[C]Pyran-4-Carboxylate methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate CHEMBL1417490 12004581 NPC306344 C17H24O10 388.14 -2.9212 2.23 -1.854 10 5 155.14 12 3 27 0 InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10?,11-,12?,13?,14?,16+,17?/m1/s1 IBFYXTRXDNAPMM-VZVOBWAWSA-N OCC1OC(O[C@@H]2OC=C([C@@H]3[C@H]2C(=CC3)CO)C(=O)OC)C(C(C1O)O)O NPC469384 Methyl (1S,4As,7R,7As)-1-[(2S,3R,4S,5S,6R)-6-(Acetyloxymethyl)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-4'-[(R)-Hydroxy-(4-Hydroxy-3-Methoxyphenyl)Methyl]-5'-Oxospiro[4A,7A-Dihydro-1H-Cyclopenta[C]Pyran-7,2'-Furan]-4-Carboxylate methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate CHEMBL1077223 46881624 NPC469384 C29H32O15 620.17 -3.1834 3 -0.014 13 5 216.97 18 5 44 1 InChI=1S/C29H32O15/c1-12(30)40-11-19-22(33)23(34)24(35)28(42-19)43-27-20-14(16(10-41-27)25(36)39-3)6-7-29(20)9-15(26(37)44-29)21(32)13-4-5-17(31)18(8-13)38-2/h4-10,14,19-24,27-28,31-35H,11H2,1-3H3/t14-,19-,20-,21-,22-,23+,24-,27+,28+,29-/m1/s1 UJGUSKGCTXMCER-LPWQJEQNSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)[C@@H](c1ccc(c(c1)OC)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O NPC119773 Methyl (1S,4As,7R,7As)-1-[(2S,3R,4S,5S,6R)-6-(Acetyloxymethyl)-3,4,5-Trihydroxyoxan-2-Yl]Oxy-4'-[(R)-Hydroxy-(4-Hydroxyphenyl)Methyl]-5'-Oxospiro[4A,7A-Dihydro-1H-Cyclopenta[C]Pyran-7,2'-Furan]-4-Carboxylate methyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxospiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate CHEMBL1077224 46881625 UNPD97108 NPC119773 C28H30O14 590.16 -3.1316 3 0.43 13 5 207.74 16 5 42 1 InChI=1S/C28H30O14/c1-12(29)38-11-18-21(32)22(33)23(34)27(40-18)41-26-19-15(17(10-39-26)24(35)37-2)7-8-28(19)9-16(25(36)42-28)20(31)13-3-5-14(30)6-4-13/h3-10,15,18-23,26-27,30-34H,11H2,1-2H3/t15-,18-,19-,20-,21-,22+,23-,26+,27+,28-/m1/s1 BDUPWFOFVQZENO-HRCCQKLCSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)[C@@H](c1ccc(cc1)O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O NPC286919 Methyl (1S,4As,7R,7As)-4'-[(R)-Hydroxy-(4-Hydroxy-3-Methoxyphenyl)Methyl]-5'-Oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyspiro[4A,7A-Dihydro-1H-Cyclopenta[C]Pyran-7,2'-Furan]-4-Carboxylate methyl (1S,4aS,7R,7aS)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate CHEMBL1077225 46881626 UNPD41965 NPC286919 C27H30O14 578.16 -3.5625 2.89 -0.325 12 6 210.9 16 5 41 2 InChI=1S/C27H30O14/c1-36-16-7-11(3-4-15(16)29)19(30)13-8-27(41-24(13)35)6-5-12-14(23(34)37-2)10-38-25(18(12)27)40-26-22(33)21(32)20(31)17(9-28)39-26/h3-8,10,12,17-22,25-26,28-33H,9H2,1-2H3/t12-,17-,18-,19-,20-,21+,22-,25+,26+,27-/m1/s1 SERITHPGXJNZPQ-WVFRXHQUSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](c2ccc(c(c2)OC)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC143246 Methyl (1S,4As,7R,7As)-4'-[(R)-Hydroxy-(4-Hydroxyphenyl)Methyl]-5'-Oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyspiro[4A,7A-Dihydro-1H-Cyclopenta[C]Pyran-7,2'-Furan]-4-Carboxylate methyl (1S,4aS,7R,7aS)-4'-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate CHEMBL1077226 23643734 UNPD168898 NPC143246 C26H28O13 548.15 -3.5107 2.89 0.119 12 6 201.67 14 5 39 2 InChI=1S/C26H28O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-21,24-25,27-32H,9H2,1H3/t13-,16-,17-,18-,19-,20+,21-,24+,25+,26-/m1/s1 HGHZVZYRYYMUTI-NZIYMCKGSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@]2(C=C3)OC(=O)C(=C2)[C@@H](c2ccc(cc2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC191136 Methyl (2R)-2-Amino-3-Sulfanylpropanoate methyl (2R)-2-amino-3-sulfanylpropanoate CHEMBL1231844 29145;1550140 UNPD219908 NPC191136 C4H9NO2S 135.04 -0.3732 1.46 -0.088 3 1 91.12 6 0 8 0 InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1 MCYHPZGUONZRGO-VKHMYHEASA-N COC(=O)[C@H](CS)N NPC212643 Methyl (E)-3-(1,3-Benzodioxol-5-Yl)Prop-2-Enoate methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate CHEMBL17322 736823 UNPD14035 NPC212643 C11H10O4 206.06 0.0696 2.23 1.998 2 0 44.76 4 2 15 0 InChI=1S/C11H10O4/c1-13-11(12)5-3-8-2-4-9-10(6-8)15-7-14-9/h2-6H,7H2,1H3/b5-3+ WPNYKVVEDMUXTO-HWKANZROSA-N COC(=O)/C=C/c1ccc2c(c1)OCO2 NPC253826 Methyl (E,4R,6R)-4-Hydroxy-6-[(3R,5R,9R,10R,13S,17S)-3-Hydroxy-4,4,10,13,17-Pentamethyl-15-Oxo-1,2,3,5,6,7,9,11,12,16-Decahydrocyclopenta[A]Phenanthren-17-Yl]-2-Methylhept-2-Enoate methyl (E,4R,6R)-4-hydroxy-6-[(3R,5R,9R,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-15-oxo-1,2,3,5,6,7,9,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate CHEMBL487488 44575715 UNPD102135 NPC253826 C31H48O5 500.35 2.02 4.32 5.9 5 2 83.83 16 4 36 1 InChI=1S/C31H48O5/c1-18(27(35)36-8)15-20(32)16-19(2)31(7)17-23(33)26-21-9-10-24-28(3,4)25(34)12-13-29(24,5)22(21)11-14-30(26,31)6/h15,19-20,22,24-25,32,34H,9-14,16-17H2,1-8H3/b18-15+/t19-,20+,22+,24+,25-,29-,30-,31+/m1/s1 SBOYORXZEZYALE-YMHVJQCZSA-N COC(=O)/C(=C/[C@@H](C[C@H]([C@]1(C)CC(=O)C2=C3[C@H](CC[C@@]12C)[C@@]1(C)CC[C@H](C([C@@H]1CC3)(C)C)O)C)O)/C NPC246716 Methyl 10-Formyl-3,9-Dihydroxy-1,4,7-Trimethyl-6-Oxobenzo[B][1,4]Benzodioxepine-2-Carboxylate methyl 10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate CHEMBL177021 5379546 UNPD107078 NPC246716 C19H16O8 372.08 0.579 2.67 3.02 4 2 119.36 9 3 27 0 InChI=1S/C19H16O8/c1-7-5-11(21)10(6-20)17-12(7)19(24)27-16-9(3)14(22)13(18(23)25-4)8(2)15(16)26-17/h5-6,21-22H,1-4H3 HTAATVDZOHXHBE-UHFFFAOYSA-N COC(=O)c1c(C)c2Oc3c(C(=O)Oc2c(c1O)C)c(C)cc(c3C=O)O NPC313985 Methyl 18-Hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate CHEMBL1531132 2866 NPC313985 C21H26N2O3 354.19 -1.212 3.22 2.857 5 2 65.56 4 5 26 0 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3 BLGXFZZNTVWLAY-UHFFFAOYSA-N COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1 NPC263955 Methyl 1-Formyloxy-4'-Demethoxy-3',4'-Methylenedioxyrocaglate methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-formyloxy-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate CHEMBL2331811 10721063 UNPD132112 NPC263955 C29H26O10 534.15 -2.0653 3.55 4.525 5 1 118.98 12 6 39 0 InChI=1S/C29H26O10/c1-33-18-12-21(34-2)25-22(13-18)39-29(17-9-10-19-20(11-17)38-15-37-19)24(16-7-5-4-6-8-16)23(27(31)35-3)26(36-14-30)28(25,29)32/h4-14,23-24,26,32H,15H2,1-3H3/t23-,24-,26-,28+,29+/m1/s1 XKYRDXZNJADCQR-IDAMAFBJSA-N O=CO[C@@H]1[C@H](C(=O)OC)[C@H]([C@]2([C@]1(O)c1c(OC)cc(cc1O2)OC)c1ccc2c(c1)OCO2)c1ccccc1 NPC95309 Methyl 2,4-Dihydroxybenzoate methyl 2,4-dihydroxybenzoate CHEMBL486026 16523 ZINC000000080786 31671 NPC95309 C8H8O4 168.04 -0.9094 1.9 1.411 2 2 66.76 5 1 12 0 InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3 IIFCLXHRIYTHPV-UHFFFAOYSA-N COC(=O)c1ccc(cc1O)O NPC168471 Methyl 2,7-Dihydroxy-4-Isopropyl-6-Methyl-1-Naphthoate methyl 2,7-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carboxylate CHEMBL2386316 71726176 UNPD210937 NPC168471 C16H18O4 274.12 0.3055 2.78 4.166 2 2 66.76 9 2 20 0 InChI=1S/C16H18O4/c1-8(2)10-6-14(18)15(16(19)20-4)12-7-13(17)9(3)5-11(10)12/h5-8,17-18H,1-4H3 FEOZGAGVOUZGSU-UHFFFAOYSA-N COC(=O)c1c(O)cc(c2c1cc(O)c(c2)C)C(C)C NPC230951 Methyl 2-Acetyloxybenzoate methyl 2-acetyloxybenzoate CHEMBL163148 68484 ZINC000002560557 35257 NPC230951 C10H10O4 194.06 -0.07 2.12 2.896 3 0 52.6 6 1 14 0 InChI=1S/C10H10O4/c1-7(11)14-9-6-4-3-5-8(9)10(12)13-2/h3-6H,1-2H3 ONWPLBKWMAUFGZ-UHFFFAOYSA-N COC(=O)c1ccccc1OC(=O)C NPC180905 Methyl 2-Hydroxy-4-Methoxy-6-Methylbenzoate methyl 2-hydroxy-4-methoxy-6-methylbenzoate CHEMBL1595401 596344 ZINC000003197682 20116 NPC180905 C10H12O4 196.07 0.1411 2.12 2.253 2 1 55.76 7 1 14 0 InChI=1S/C10H12O4/c1-6-4-7(13-2)5-8(11)9(6)10(12)14-3/h4-5,11H,1-3H3 PFVPJOAAHSOENR-UHFFFAOYSA-N COc1cc(C)c(c(c1)O)C(=O)OC NPC192831 Methyl 3,4-Di-O-Caffeoyl Quinate methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate CHEMBL464371 10392218 UNPD189327 NPC192831 C26H26O12 530.14 -2.1355 3 1.406 8 6 200.28 17 3 38 1 InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1 PKJBSZTYNDRXEQ-VOHNXBSUSA-N COC(=O)[C@@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H](C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O NPC98270 Methyl 3Beta-Acetoxylup-20(29)-En-28-Oate methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate CHEMBL508907 6451984 UNPD22463 NPC98270 C33H52O4 512.39 2.9796 4.65 10.468 4 0 52.6 13 5 37 1 InChI=1S/C33H52O4/c1-20(2)22-12-17-33(28(35)36-9)19-18-31(7)23(27(22)33)10-11-25-30(6)15-14-26(37-21(3)34)29(4,5)24(30)13-16-32(25,31)8/h22-27H,1,10-19H2,2-9H3/t22-,23+,24-,25+,26-,27+,30-,31+,32+,33-/m0/s1 FBSVHROTXUJUHS-ODLWIBRJSA-N COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)C)C(=C)C NPC212808 Methyl 3-Ethenyl-4-[[6-[4-(4-Hydroxyphenyl)-2-Oxobutyl]-4-Oxooxan-2-Yl]Methyl]-2-[3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-3,4-Dihydro-2H-Pyran-5-Carboxylate methyl 3-ethenyl-4-[[6-[4-(4-hydroxyphenyl)-2-oxobutyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate CHEMBL1606388 434883 9700 NPC212808 C31H40O13 620.25 -2.8852 3.44 0.582 12 5 198.51 19 4 44 2 InChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3 BAKYVUHOODEWGV-UHFFFAOYSA-N C=CC1C(OC=C(C1CC1CC(=O)CC(O1)CC(=O)CCc1ccc(cc1)O)C(=O)OC)OC1OC(CO)C(C(C1O)O)O NPC267517 Methyl 3-Oxo-Olean-12-En-28-Oate methyl (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate CHEMBL1631518 10695622 UNPD153363 NPC267517 C31H48O3 468.36 2.9505 4.54 8.766 3 0 43.37 10 5 34 1 InChI=1S/C31H48O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-23H,10-19H2,1-8H3/t21-,22-,23+,28-,29+,30+,31-/m0/s1 PPMUFCXCVKVCSV-VNNAKPRGSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)(C)C NPC188895 Methyl 4-Formylbenzoate methyl 4-formylbenzoate CHEMBL1607943 15294 ZINC000000016592 14440 NPC188895 C9H8O3 164.05 -0.1812 2.12 2.005 3 0 43.37 4 1 12 0 InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3 FEIOASZZURHTHB-UHFFFAOYSA-N COC(=O)c1ccc(cc1)C=O NPC220540 Methyl 4-Methoxybenzoate methyl 4-methoxybenzoate CHEMBL1762668 8499 UNPD35673 14134 NPC220540 C9H10O3 166.06 -0.0406 2.12 1.91 2 0 35.53 5 1 12 0 InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3 DDIZAANNODHTRB-UHFFFAOYSA-N COc1ccc(cc1)C(=O)OC NPC306343 Methyl 4-O-Galloylchlorogenate [(1R,2R,4S,6R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,6-dihydroxy-4-methoxycarbonylcyclohexyl] 3,4,5-trihydroxybenzoate CHEMBL459400 10951440 UNPD125524 NPC306343 C24H24O13 520.12 -2.9569 2.67 0.267 8 7 220.51 17 3 37 1 InChI=1S/C24H24O13/c1-35-23(33)24(34)9-17(29)21(37-22(32)12-7-15(27)20(31)16(28)8-12)18(10-24)36-19(30)5-3-11-2-4-13(25)14(26)6-11/h2-8,17-18,21,25-29,31,34H,9-10H2,1H3/b5-3+/t17-,18-,21-,24+/m1/s1 VMLJFBIJZLTOFL-IVBQVISXSA-N COC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC315634 Methyl 6,18-Dimethoxy-17-(3,4,5-Trimethoxybenzoyl)Oxy-1,3,11,12,14,15,16,17,18,19,20,21-Dodecahydroyohimban-19-Carboxylate methyl 6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate CHEMBL357497 5052 NPC315634 C33H40N2O9 608.27 -0.8642 3.88 2.783 7 1 117.78 16 6 44 0 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 QEVHRUUCFGRFIF-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2CCN2C1CC1C(C2)CC(C(C1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC NPC474395 Methyl 8Alpha-O-(3,4-Dihydroxy-2-Methylenebutanoyloxy)-6Alpha,15-Dihydroxyelema-1,3,11(13)-Trien-12-Oate [(1S,2S,3R,5R)-3-hydroxy-5-(1-hydroxyethenyl)-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (3R)-3,4-dihydroxy-2-methylidenebutanoate CHEMBL465976 44566548 NPC474395 C21H30O9 426.19 -0.4714 2.78 -1.325 9 5 153.75 18 1 30 1 InChI=1S/C21H30O9/c1-10(8-22)17-18(26)16(12(3)19(27)29-6)15(7-21(17,5)13(4)24)30-20(28)11(2)14(25)9-23/h14-18,22-26H,1-4,7-9H2,5-6H3/t14-,15-,16+,17?,18-,21-/m0/s1 TWXCADQDVNDWNH-VMIYVNOCSA-N OCC(=C)C1[C@@H](O)[C@@H]([C@H](C[C@@]1(C)C(=C)O)OC(=O)C(=C)[C@H](CO)O)C(=C)C(=O)OC NPC107739 Methyl 8B-O-Methyl-4'-Demethoxy-3',4'-Methylenedioxyrocaglate methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-hydroxy-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate CHEMBL2332222 71658233 UNPD221205 NPC107739 C29H28O9 520.17 -1.9571 3.66 4.969 4 1 101.91 12 6 38 0 InChI=1S/C29H28O9/c1-32-18-13-21(33-2)25-22(14-18)38-28(17-10-11-19-20(12-17)37-15-36-19)24(16-8-6-5-7-9-16)23(27(31)34-3)26(30)29(25,28)35-4/h5-14,23-24,26,30H,15H2,1-4H3/t23-,24-,26-,28+,29+/m1/s1 LRAANIDQMLMHFL-IDAMAFBJSA-N COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2([C@]([C@@H]1O)(OC)c1c(O2)cc(cc1OC)OC)c1ccc2c(c1)OCO2 NPC209473 Methyl 8B-Omethylrocaglate methyl (1R,2R,3S,3aR,8bS)-1-hydroxy-6,8,8b-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate CHEMBL2331812 21670099 UNPD216973 NPC209473 C29H30O8 506.19 -1.7062 3.77 5.486 4 1 92.68 14 5 37 1 InChI=1S/C29H30O8/c1-32-19-13-11-18(12-14-19)28-24(17-9-7-6-8-10-17)23(27(31)35-4)26(30)29(28,36-5)25-21(34-3)15-20(33-2)16-22(25)37-28/h6-16,23-24,26,30H,1-5H3/t23-,24-,26-,28+,29+/m1/s1 OAKWLIZTUWAJDM-IDAMAFBJSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(OC)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC)O)c(OC)cc(c3)OC NPC234306 Methyl Alcohol methanol CHEMBL14688 887 UNPD75082 36175 NPC234306 CH4O 32.03 -0.358 1.46 -0.499 1 1 20.23 1 0 2 0 InChI=1S/CH4O/c1-2/h2H,1H3 OKKJLVBELUTLKV-UHFFFAOYSA-N CO NPC282143 Methyl Alpha-D-Mannoside (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol CHEMBL195368 101798 ZINC000004261920 27267 NPC282143 C7H14O6 194.08 -2.1049 1.57 -1.607 6 4 99.38 7 1 13 0 InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1 HOVAGTYPODGVJG-VEIUFWFVSA-N CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O NPC226794 Methyl Anthranilate methyl 2-aminobenzoate CHEMBL1493986 8635 UNPD169397 40410 NPC226794 C8H9NO2 151.06 -0.7387 2.01 1.964 3 1 52.32 4 1 11 0 InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 VAMXMNNIEUEQDV-UHFFFAOYSA-N COC(=O)c1ccccc1N NPC130398 Methyl Benzoate methyl benzoate CHEMBL16435 7150 ZINC000000156868 40368 NPC130398 C8H8O2 136.05 0.0112 2.12 2.987 2 0 26.3 3 1 10 0 InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 QPJVMBTYPHYUOC-UHFFFAOYSA-N COC(=O)c1ccccc1 NPC12774 Methyl Betulinate methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate CHEMBL295602 73493 UNPD43298 NPC12774 C31H50O3 470.38 2.6005 4.54 9.728 3 1 46.53 11 5 34 1 InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,28-,29+,30+,31-/m0/s1 XNZIMRUZBOZIBC-JVRMVBBZSA-N COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C NPC63020 Methyl Betulonate methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate CHEMBL376266 10766700 UNPD191534 NPC63020 C31H48O3 468.36 3.1702 4.54 9.121 3 0 43.37 10 5 34 1 InChI=1S/C31H48O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,28-,29+,30+,31-/m0/s1 XXCPTCZYFSRIGU-DSBZJMBESA-N COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C NPC160381 Methyl Carbazole-3-Carboxylate methyl 9H-carbazole-3-carboxylate CHEMBL446253 504069 UNPD83334 14210 NPC160381 C14H11NO2 225.08 -0.4092 2.67 3.425 3 1 42.09 3 3 17 0 InChI=1S/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3 LZXXHWWSVRIDGR-UHFFFAOYSA-N COC(=O)c1ccc2c(c1)c1ccccc1[nH]2 NPC137537 Methyl Ferulate methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL32969 5357283 ZINC000001621053 NPC137537 C11H12O4 208.07 -0.1398 2.23 1.552 2 1 55.76 7 1 15 0 InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+ AUJXJFHANFIVKH-GQCTYLIASA-N COC(=O)/C=C/c1ccc(c(c1)OC)O NPC295643 Methyl Glycyrrhetinate methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate CHEMBL1271483 102135 UNPD13734 NPC295643 C31H48O4 484.36 1.9341 4.43 7.066 4 1 63.6 11 5 35 1 InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29-,30+,31+/m0/s1 RMIVRCBSQPCSCQ-BDANYOJNSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC99441 Methyl Haematommate methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate CHEMBL470649 591773 UNPD91248 33342 NPC99441 C10H10O5 210.05 -0.4598 2.01 2.243 3 2 83.83 7 1 15 0 InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3 PXFMUVDLJWXOQM-UHFFFAOYSA-N COC(=O)c1c(C)cc(c(c1O)C=O)O NPC307594 Methyl Isobutyl Ketone 4-methylpentan-2-one CHEMBL285323 7909 UNPD131994 14521 NPC307594 C6H12O 100.09 0.3538 2.01 1.515 1 0 17.07 5 0 7 0 InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3 NTIZESTWPVYFNL-UHFFFAOYSA-N CC(CC(=O)C)C NPC112741 Methyl Nicotinate methyl pyridine-3-carboxylate CHEMBL379845 7151 UNPD131838 NPC112741 C7H7NO2 137.05 0.0112 1.9 0.958 3 0 39.19 3 1 10 0 InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3 YNBADRVTZLEFNH-UHFFFAOYSA-N COC(=O)c1cccnc1 NPC246708 Methyl Oleanolate methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL487412 92900 ZINC000003964580 14626 NPC246708 C31H50O3 470.38 2.3808 4.54 9.373 3 1 46.53 11 5 34 1 InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1 BTXWOKJOAGWCSN-JBYJGCOVSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C NPC189823 Methyl Orsellinate methyl 2,4-dihydroxy-6-methylbenzoate CHEMBL454431 76658 ZINC000000391406 14631 NPC189823 C9H10O4 182.06 -0.2674 2.01 1.734 2 2 66.76 6 1 13 0 InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3 NCCWCZLEACWJIN-UHFFFAOYSA-N COC(=O)c1c(C)cc(cc1O)O NPC257175 Methyl Pheophorbide A CHEMBL504821 UNPD107059 NPC257175 C36H38N4O5 606.28 1.9078 4.43 4.673 9 2 127.03 15 6 45 0 InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,37,40H,1,10-12H2,2-8H3/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,33-31-/t18-,22-,32+/m0/s1 IWKYEJKHXKRZIJ-FQCHGZAQSA-N COC(=O)CC[C@H]1[C@H](C)C2=N/C/1=C\1/[C@@H](C(=O)OC)C(=O)c3c1[nH]c(c3C)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C=C)C(=C1CC)C NPC253746 Methyl P-Hydroxycinnamate methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL146816 5319562 ZINC000000153731 38611 NPC253746 C10H10O3 178.06 -0.088 2.23 2.207 2 1 46.53 5 1 13 0 InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+ NITWSHWHQAQBAW-QPJJXVBHSA-N COC(=O)/C=C/c1ccc(cc1)O NPC199209 Methyl Piperate methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate CHEMBL42965 9921021 ZINC000029340877 14670 NPC199209 C13H12O4 232.07 0.5374 2.45 2.692 2 0 44.76 5 2 17 0 InChI=1S/C13H12O4/c1-15-13(14)5-3-2-4-10-6-7-11-12(8-10)17-9-16-11/h2-8H,9H2,1H3/b4-2+,5-3+ VOZJBFJHMHRLDN-ZUVMSYQZSA-N COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2 NPC158654 Methyl Protocatechuate methyl 3,4-dihydroxybenzoate CHEMBL486027 287064 ZINC000000405329 40750 NPC158654 C8H8O4 168.04 -0.9094 1.9 0.857 2 2 66.76 5 1 12 0 InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3 CUFLZUDASVUNOE-UHFFFAOYSA-N COC(=O)c1ccc(c(c1)O)O NPC168799 Methyl Rosmarinate methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate CHEMBL241405 6479915 ZINC000028875204 29652 NPC168799 C19H18O8 374.1 -1.6547 2.67 2.404 4 4 133.52 13 2 27 0 InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1 XHALVRQBZGZHFE-BBOMDTFKSA-N COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O NPC128825 Methyl Salicylate methyl 2-hydroxybenzoate CHEMBL108545 4133 UNPD114370 40338 NPC128825 C8H8O3 152.05 -0.4491 2.01 2.585 2 1 46.53 4 1 11 0 InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3 OSWPMRLSEDHDFF-UHFFFAOYSA-N COC(=O)c1ccccc1O NPC144010 Methyl Tanshinonate methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate CHEMBL2146517 14610613 UNPD126872 32670 NPC144010 C20H18O5 338.12 0.0805 3.11 2.756 4 0 73.58 5 4 25 0 InChI=1S/C20H18O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,9H,4-5,8H2,1-3H3/t20-/m0/s1 YFDKIHAZVQFLRC-FQEVSTJZSA-N COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C NPC216130 Methyl Undec-10-Enoate methyl undec-10-enoate CHEMBL1591973 8138 UNPD18340 NPC216130 C12H22O2 198.16 -0.7189 2.56 4.68 2 0 26.3 11 0 14 0 InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3 KISVAASFGZJBCY-UHFFFAOYSA-N C=CCCCCCCCCC(=O)OC NPC40552 Methyl Ursolate methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate CHEMBL260673 636516 ZINC000013558214 26748 NPC40552 C31H50O3 470.38 1.7348 4.54 9.275 3 1 46.53 11 5 34 1 InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1 YCBSMEKEDOHEQI-QHQGJMPNSA-N COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C NPC470588 Methyl3Beta-Hydroxyolean-12-En-27-Oate methyl (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylate CHEMBL207494 44411982 NPC470588 C31H50O3 470.38 2.3808 4.54 10.19 3 1 46.53 11 5 34 1 InChI=1S/C31H50O3/c1-26(2)15-16-28(5)17-18-31(25(33)34-8)20(21(28)19-26)9-10-23-29(6)13-12-24(32)27(3,4)22(29)11-14-30(23,31)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22?,23+,24-,28+,29-,30+,31+/m0/s1 HEDYWHFMTAMIIX-IPZPPPCKSA-N COC(=O)[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CCC2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C NPC196864 Methylangolensate CHEMBL483006 21596327 ZINC000003978132 NPC196864 C27H34O7 470.23 1.0935 3.66 1.971 6 0 92.04 9 5 34 0 InChI=1S/C27H34O7/c1-15-17-7-9-25(4)23(16-8-10-32-14-16)33-22(30)13-27(15,25)34-20-12-19(28)24(2,3)18(26(17,20)5)11-21(29)31-6/h8,10,14,17-18,20,23H,1,7,9,11-13H2,2-6H3/t17-,18-,20-,23-,25-,26+,27-/m0/s1 YNMYHRYTRCKSMI-SQHTYAHXSA-N COC(=O)C[C@@H]1[C@]2(C)[C@H](CC(=O)C1(C)C)O[C@]13C(=C)[C@@H]2CC[C@@]3(C)[C@@H](OC(=O)C1)c1cocc1 NPC265862 Methylbrevifolin Carboxylate methyl 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylate CHEMBL567076 5319518 14153 NPC265862 C14H10O8 306.04 -2.0091 2.12 -0.92 5 3 130.36 6 3 22 0 InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3 JNWDNAASYHRXMG-UHFFFAOYSA-N COC(=O)C1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O NPC226250 Methylcaffeate methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL17001 689075 ZINC000000058222 33521 NPC226250 C10H10O4 194.06 -0.5483 2.12 1.462 2 2 66.76 6 1 14 0 InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+ OCNYGKNIVPVPPX-HWKANZROSA-N COC(=O)/C=C/c1ccc(c(c1)O)O NPC302378 Methylconiferin (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]oxane-3,4,5-triol CHEMBL3236506 5319561 ZINC000033832588 14242 NPC302378 C17H24O8 356.15 -1.8314 2.45 0.546 6 4 117.84 13 2 25 0 InChI=1S/C17H24O8/c1-22-7-3-4-10-5-6-11(12(8-10)23-2)24-17-16(21)15(20)14(19)13(9-18)25-17/h3-6,8,13-21H,7,9H2,1-2H3/b4-3+/t13-,14-,15+,16-,17-/m1/s1 SCOBOZBTFMWPOO-AAHFWSMJSA-N COC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC269843 Methylcurcumin CHEMBL494826 NA ZINC000101653939 NPC269843 C22H22O6 382.14 -0.2526 3.22 3.474 2 2 85.22 13 2 28 0 InChI=1S/C22H22O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)14-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h4-14,23,25H,1-3H3/b8-4+,9-5+,17-14- MXGYVBOZRLQICP-VUSYVUDMSA-N COc1cc(/C=C/C(=O)/C=C(/C=C/c2ccc(c(c2)OC)O)\O)ccc1OC NPC1580 Methyldavallialactone 3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-6-methyl-4-oxo-2,3-dihydropyran-3-yl]-4-hydroxy-6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]pyran-2-one CHEMBL204677 54726724 UNPD196708 NPC1580 C26H22O9 478.13 -1.5851 3.33 2.436 5 4 142.75 11 4 35 0 InChI=1S/C26H22O9/c1-13-9-20(30)23(25(34-13)15-5-8-17(27)19(29)11-15)24-21(31)12-16(35-26(24)32)6-3-14-4-7-18(28)22(10-14)33-2/h3-12,23,25,27-29,31H,1-2H3/b6-3+/t23-,25-/m1/s1 LDTVSIZNVSZWDV-DSJLGJJVSA-N COc1cc(/C=C/c2cc(O)c(c(=O)o2)[C@H]2C(=O)C=C(O[C@@H]2c2ccc(c(c2)O)O)C)ccc1O NPC128350 Methylene Chloride dichloromethane CHEMBL45967 6344 UNPD193320 NPC128350 CH2Cl2 83.95 1.0729 1.35 1.519 0 0 0 2 0 3 0 InChI=1S/CH2Cl2/c2-1-3/h1H2 YMWUJEATGCHHMB-UHFFFAOYSA-N ClCCl NPC229649 Methylene-Bis-Methylphlorobutyrophenone 1-[3-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,4,6-trihydroxy-5-methylphenyl]butan-1-one CHEMBL213124 16046225 ZINC000013299282 30265 NPC229649 C23H28O8 432.18 -1.953 3.11 1.928 2 6 155.52 18 2 31 1 InChI=1S/C23H28O8/c1-5-7-14(24)16-20(28)10(3)18(26)12(22(16)30)9-13-19(27)11(4)21(29)17(23(13)31)15(25)8-6-2/h26-31H,5-9H2,1-4H3 JBOIEATWPCRELN-UHFFFAOYSA-N CCCC(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)CCC)O)c(c(c1O)C)O NPC228400 Methylephedrine (1R)-2-(dimethylamino)-1-phenylpropan-1-ol CHEMBL1589978 9851505 29169 NPC228400 C11H17NO 179.13 -0.292 2.45 2.759 2 1 23.47 7 1 13 0 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9?,11-/m0/s1 FMCGSUUBYTWNDP-UMJHXOGRSA-N O[C@@H](C(N(C)C)C)c1ccccc1 NPC292792 Methyleugenol 1,2-dimethoxy-4-prop-2-enylbenzene CHEMBL108861 7127 UNPD30490 40366 NPC292792 C11H14O2 178.1 0.9251 2.45 3.003 0 0 18.46 6 1 13 0 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 ZYEMGPIYFIJGTP-UHFFFAOYSA-N C=CCc1ccc(c(c1)OC)OC NPC82299 Methylgraviphane CHEMBL375783 44419741 UNPD117484 NPC82299 C27H38O4 426.28 -4.7639 3.99 8.561 0 3 69.92 5 2 31 1 InChI=1S/C27H38O4/c1-31-25-19-22(28)18-21-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-16-23(29)27(26(21)25)24(30)17-20/h16-19,28-30H,2-15H2,1H3 VHTRJVITHPENFV-UHFFFAOYSA-N COc1cc(O)cc2c1c1c(O)cc(cc1O)CCCCCCCCCCCCCC2 NPC35344 Methylhonokiol 2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol CHEMBL89700 155160 ZINC000001566147 26972 NPC35344 C19H20O2 280.15 1.5453 3.33 5.543 0 1 29.46 8 2 21 1 InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-5,8-13,20H,1-2,6-7H2,3H3 OQFHJKZVOALSPV-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1ccc(c(c1)CC=C)OC)O NPC30691 Methylisothiocyanate methylimino(sulfanylidene)methane CHEMBL396000 11167 UNPD47102 14531 NPC30691 C2H3NS 73 0.0303 1.46 1.618 1 0 44.45 1 0 4 0 InChI=1S/C2H3NS/c1-3-2-4/h1H3 LGDSHSYDSCRFAB-UHFFFAOYSA-N CN=C=S NPC241404 Methylmalonic Acid 2-methylpropanedioic acid CHEMBL1232416 487 NPC241404 C4H6O4 118.03 -0.1848 1.46 -0.085 4 2 74.6 5 0 8 0 InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) ZIYVHBGGAOATLY-UHFFFAOYSA-N CC(C(=O)O)C(=O)O NPC131192 Methylparaben methyl 4-hydroxybenzoate CHEMBL325372 7456 UNPD166151 35043 NPC131192 C8H8O3 152.05 -0.4491 2.01 1.391 2 1 46.53 4 1 11 0 InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 LXCFILQKKLGQFO-UHFFFAOYSA-N COC(=O)c1ccc(cc1)O NPC144956 Methylprednisolone (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CHEMBL650 6741 ZINC000003875560 NPC144956 C22H30O5 374.21 -0.9799 3.33 1.525 5 3 94.83 8 4 27 0 InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 VHRSUDSXCMQTMA-PJHHCJLFSA-N OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C NPC22779 Methylprotodioscin CHEMBL453625 11263254 UNPD171932 NPC22779 C52H86O22 1062.56 -6.0685 4.76 1.229 22 12 335.06 34 9 74 3 InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1 HSSJYSJXBOCKQM-GVTGEURHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC74400 Methylseleninic Acid methaneseleninic acid CHEMBL399906 161597 NPC74400 CH4O2Se 127.94 -0.0373 1.24 -0.05 2 1 37.3 2 0 4 0 InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3) UEQANLFPOFICBH-UHFFFAOYSA-N C[Se](=O)O NPC162093 Methylsyringin (2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL3236505 15108321 UNPD50682 NPC162093 C18H26O9 386.16 -1.8832 2.45 0.102 6 4 127.07 15 2 27 0 InChI=1S/C18H26O9/c1-23-6-4-5-10-7-11(24-2)17(12(8-10)25-3)27-18-16(22)15(21)14(20)13(9-19)26-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4+/t13-,14-,15+,16-,18+/m1/s1 KDZYNPVXUQIVAO-LSUNSJSKSA-N COC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC136349 Methylthioadenosine (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol CHEMBL277041 439176 UNPD27064 NPC136349 C11H15N5O3S 297.09 -1.1259 1.68 -0.493 8 3 144.61 7 3 20 0 InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 WUUGFSXJNOTRMR-IOSLPCCCSA-N CSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N NPC193484 Methysticin (2R)-2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one CHEMBL579224 5281567 ZINC000001608667 26869 NPC193484 C15H14O5 274.08 0.1417 2.56 2.556 3 0 53.99 4 3 20 0 InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1 GTEXBOVBADJOQH-FWEMWIAWSA-N COC1=CC(=O)O[C@H](C1)/C=C/c1ccc2c(c1)OCO2 NPC193645 Mexicanin I (3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione CHEMBL486996 93016 UNPD157329 14814 NPC193645 C15H18O4 262.12 0.1812 2.67 0.551 4 1 63.6 3 3 19 0 InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10+,12-,13-,15+/m1/s1 ZVLOPMNVFLSSAA-UEIZXJDVSA-N C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C NPC213173 Mexoticin 8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one CHEMBL3426679 176970 ZINC000000338232 NPC213173 C16H20O6 308.13 -0.1481 2.56 1.15 3 2 85.22 11 2 22 0 InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1 JVCJUTNJQMKKCK-CYBMUJFWSA-N COc1cc(OC)c2c(c1C[C@H](C(O)(C)C)O)oc(=O)cc2 NPC211428 Mezzettiaside 11 [(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-octoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] hexanoate CHEMBL453334 10394451 UNPD110048 NPC211428 C32H54O13 646.36 -3.8906 3.55 5.521 13 1 162.35 30 2 45 3 InChI=1S/C32H54O13/c1-8-10-12-13-14-16-18-38-31-25(37)28(26(19(3)39-31)44-24(36)17-15-11-9-2)45-32-30(43-23(7)35)29(42-22(6)34)27(20(4)40-32)41-21(5)33/h19-20,25-32,37H,8-18H2,1-7H3/t19-,20-,25+,26-,27-,28-,29+,30+,31+,32-/m0/s1 ZHVXITBCDFFAFT-LEJNOGAASA-N CCCCCCCCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)CCCCC NPC225748 Mezzettiaside 2 [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate CHEMBL452206 10102009 UNPD171406 NPC225748 C40H66O18 834.42 -4.7584 3.88 4.998 18 2 227.34 37 3 58 2 InChI=1S/C40H66O18/c1-10-12-14-15-16-18-20-48-38-30(47)34(32(22(4)49-38)56-28(45)19-17-13-11-2)57-40-37(55-27(9)44)36(33(23(5)51-40)53-25(7)42)58-39-35(54-26(8)43)29(46)31(21(3)50-39)52-24(6)41/h21-23,29-40,46-47H,10-20H2,1-9H3/t21-,22-,23-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-/m0/s1 SXBDWFAPSSAIPL-QBWWOGMWSA-N CCCCCC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O)OC(=O)C)OC(=O)C)O)OCCCCCCCC NPC39266 Mezzettiaside 3 [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate CHEMBL450202 10328148 UNPD94325 NPC39266 C40H66O18 834.42 -4.7584 3.88 4.998 18 2 227.34 37 3 58 2 InChI=1S/C40H66O18/c1-10-12-14-15-16-18-20-48-38-29(46)35(32(22(4)49-38)56-28(45)19-17-13-11-2)57-40-37(55-27(9)44)36(33(23(5)51-40)53-25(7)42)58-39-30(47)34(54-26(8)43)31(21(3)50-39)52-24(6)41/h21-23,29-40,46-47H,10-20H2,1-9H3/t21-,22-,23-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-,40-/m0/s1 DBTGYAVTHIAQRY-NCUXRCQESA-N CCCCCC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)OC(=O)C)OC(=O)C)OC(=O)C)O)OCCCCCCCC NPC9763 Mezzettiaside 4 [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4S,5R,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate CHEMBL498846 10350348 UNPD177053 NPC9763 C38H64O17 792.41 -5.1375 3.77 4.687 17 3 221.27 35 3 55 2 InChI=1S/C38H64O17/c1-9-11-13-14-15-17-19-46-36-29(45)33(31(21(4)47-36)53-26(42)18-16-12-10-2)54-38-35(52-25(8)41)34(32(22(5)49-38)51-24(7)40)55-37-28(44)27(43)30(20(3)48-37)50-23(6)39/h20-22,27-38,43-45H,9-19H2,1-8H3/t20-,21-,22-,27-,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-/m0/s1 UWRBANIXXKCENR-CXRZNAPFSA-N CCCCCC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)OC(=O)C)OC(=O)C)O)OCCCCCCCC NPC169085 Mezzettiaside 8 [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-diacetyloxy-4-[(2S,3R,4R,5R,6S)-3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate CHEMBL505158 9987864 UNPD9558 NPC169085 C38H64O17 792.41 -5.1375 3.77 4.687 17 3 221.27 35 3 55 2 InChI=1S/C38H64O17/c1-9-11-13-14-15-17-19-46-36-29(45)32(30(21(4)48-36)53-26(42)18-16-12-10-2)54-38-35(52-25(8)41)34(31(22(5)49-38)50-23(6)39)55-37-33(51-24(7)40)28(44)27(43)20(3)47-37/h20-22,27-38,43-45H,9-19H2,1-8H3/t20-,21-,22-,27-,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-/m0/s1 RFBUDPHMUJKWKY-SHJIKHEYSA-N CCCCCC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)O)O)OC(=O)C)O)OCCCCCCCC NPC50228 Mezzettiaside 9 [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate CHEMBL443164 10054386 UNPD70733 NPC50228 C30H52O12 604.35 -4.2697 3.44 4.781 12 2 156.28 28 2 42 2 InChI=1S/C30H52O12/c1-7-9-11-12-13-15-17-36-29-24(35)27(25(19(4)38-29)41-22(33)16-14-10-8-2)42-30-28(40-21(6)32)26(39-20(5)31)23(34)18(3)37-30/h18-19,23-30,34-35H,7-17H2,1-6H3/t18-,19-,23-,24+,25-,26+,27-,28+,29+,30-/m0/s1 RDCMFBVGEZABQK-UWVAMOTESA-N CCCCCCCCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)OC(=O)CCCCC NPC40496 Michellamine A (1R,3R)-5-[3-[4-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol CHEMBL295292 454909 UNPD108268 NPC40496 C46H48N2O8 756.34 -2.2938 5.42 5.274 2 8 163.9 19 8 56 2 InChI=1S/C46H48N2O8/c1-19-9-25-27(41-31-13-21(3)47-23(5)39(31)33(49)17-35(41)51)15-29(45(53)43(25)37(11-19)55-7)30-16-28(26-10-20(2)12-38(56-8)44(26)46(30)54)42-32-14-22(4)48-24(6)40(32)34(50)18-36(42)52/h9-12,15-18,21-24,47-54H,13-14H2,1-8H3/t21-,22-,23-,24-/m1/s1 GMLBVLXDRNJFGR-MOUTVQLLSA-N COc1cc(C)cc2c1c(O)c(cc2c1c(O)cc(c2c1C[C@@H](C)N[C@@H]2C)O)c1cc(c2c(O)cc(c3c2C[C@@H](C)N[C@@H]3C)O)c2c(c1O)c(OC)cc(c2)C NPC257269 Michellamine D (1R,3R)-5-[4-hydroxy-3-[1-hydroxy-4-[(1R,3R)-6-hydroxy-8-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-8-methoxy-6-methylnaphthalen-2-yl]-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol CHEMBL445287 468217 UNPD180146 NPC257269 C47H50N2O8 770.36 -1.8853 5.53 5.793 2 7 152.9 20 8 57 2 InChI=1S/C47H50N2O8/c1-20-10-26-28(42-32-14-22(3)48-24(5)40(32)34(50)18-35(42)51)16-30(46(53)44(26)37(12-20)55-7)31-17-29(27-11-21(2)13-38(56-8)45(27)47(31)54)43-33-15-23(4)49-25(6)41(33)39(57-9)19-36(43)52/h10-13,16-19,22-25,48-54H,14-15H2,1-9H3/t22-,23-,24-,25-/m1/s1 ZWXPIGTZTDZJFU-ZGFBMJKBSA-N COc1cc(O)c(c2c1[C@@H](C)N[C@@H](C2)C)c1cc(c(c2c1cc(C)cc2OC)O)c1cc(c2c(O)cc(c3c2C[C@@H](C)N[C@@H]3C)O)c2c(c1O)c(OC)cc(c2)C NPC230276 Michellamine E (1R,3S)-5-[3-[4-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,2,3-trimethyl-3,4-dihydro-1H-isoquinoline-6,8-diol CHEMBL454272 10350236 UNPD30303 NPC230276 C47H50N2O8 770.36 -1.7579 5.53 5.513 2 7 155.11 20 8 57 2 InChI=1S/C47H50N2O8/c1-20-10-26-28(42-32-14-22(3)48-24(5)40(32)34(50)18-36(42)52)16-30(46(54)44(26)38(12-20)56-8)31-17-29(27-11-21(2)13-39(57-9)45(27)47(31)55)43-33-15-23(4)49(7)25(6)41(33)35(51)19-37(43)53/h10-13,16-19,22-25,48,50-55H,14-15H2,1-9H3/t22-,23+,24-,25-/m1/s1 BWDHNUUYBZPQFQ-ZFFYZDHPSA-N COc1cc(C)cc2c1c(O)c(cc2c1c(O)cc(c2c1C[C@H](C)N([C@@H]2C)C)O)c1cc(c2c(O)cc(c3c2C[C@@H](C)N[C@@H]3C)O)c2c(c1O)c(OC)cc(c2)C NPC223236 Michellamine F CHEMBL501944 UNPD93239 NPC223236 C47H48N2O8 768.34 -1.6736 5.53 5.806 2 6 153.23 20 8 57 2 InChI=1S/C47H48N2O8/c1-20-10-26-28(42-32-14-22(3)48-24(5)40(32)34(50)18-35(42)51)16-30(46(53)44(26)37(12-20)55-7)31-17-29(27-11-21(2)13-38(56-8)45(27)47(31)54)43-33-15-23(4)49-25(6)41(33)39(57-9)19-36(43)52/h10-13,16-19,22-24,48,50-54H,14-15H2,1-9H3/t22-,23-,24-/m1/s1 VSDWMCJBOALEDE-WXFUMESZSA-N COc1cc(O)c(c2c1C(=N[C@@H](C2)C)C)c1cc(c(c2c1cc(C)cc2OC)O)c1cc(c2c(O)cc(c3c2C[C@@H](C)N[C@@H]3C)O)c2c(c1O)c(OC)cc(c2)C NPC226143 Michler's Ketone bis[4-(dimethylamino)phenyl]methanone CHEMBL15137 7031 UNPD217982 NPC226143 C17H20N2O 268.16 0.1718 3 3.609 3 0 23.55 8 2 20 0 InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 VVBLNCFGVYUYGU-UHFFFAOYSA-N CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C NPC19631 Microcarpin 2-(4,6-dihydroxy-8-methyl-9,10-dioxoanthracen-2-yl)-1,8-dihydroxy-3-methylanthracene-9,10-dione CHEMBL3104735 76321113 UNPD230114 NPC19631 C30H18O8 506.1 -1.6124 3.88 2.422 4 4 149.2 7 6 38 0 InChI=1S/C30H18O8/c1-11-6-14(31)10-18-22(11)27(35)17-8-13(9-20(33)24(17)28(18)36)21-12(2)7-16-25(29(21)37)30(38)23-15(26(16)34)4-3-5-19(23)32/h3-10,31-33,37H,1-2H3 ZRRZSYXEHVZHQQ-UHFFFAOYSA-N Oc1cc(C)c2c(c1)C(=O)c1c(C2=O)cc(cc1O)c1c(C)cc2c(c1O)C(=O)c1c(C2=O)cccc1O NPC23721 Microgrewiapine A (2S,3R,6S)-6-[(1E,3E,5E)-deca-1,3,5-trienyl]-1,2-dimethylpiperidin-3-ol CHEMBL2334868 71576920 UNPD219177 NPC23721 C17H29NO 263.22 0.1136 3.11 4.589 2 1 23.47 10 1 19 0 InChI=1S/C17H29NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h7-12,15-17,19H,4-6,13-14H2,1-3H3/b8-7+,10-9+,12-11+/t15-,16+,17+/m0/s1 ZBJGGLXQNXXXRO-VCZRHBNQSA-N CCCC/C=C/C=C/C=C/[C@@H]1CC[C@H]([C@@H](N1C)C)O NPC49824 Mikanin 3,5-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL554063 15560536 ZINC000014644964 NPC49824 C18H16O7 344.09 -1.5757 2.67 2.509 2 2 94.45 9 3 25 0 InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)17-16(21)14(19)13-11(25-17)8-12(23-2)18(24-3)15(13)20/h4-8,20-21H,1-3H3 SGCYGSKAUSOJND-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1O)O)OC NPC323626 Millewanin G 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL522471 11662094 NPC323626 C25H26O7 438.17 0.0751 3.44 2.355 2 5 127.45 14 3 32 0 InChI=1S/C25H26O7/c1-12(2)5-7-15-22(29)16(10-19(27)13(3)4)23(30)21-24(31)17(11-32-25(15)21)14-6-8-18(26)20(28)9-14/h5-6,8-9,11,19,26-30H,3,7,10H2,1-2,4H3 FSQKKJIBNQATIX-UHFFFAOYSA-N CC(=CCc1c(O)c(CC(C(=C)C)O)c(c2c1occ(c2=O)c1ccc(c(c1)O)O)O)C NPC210216 Miltipolone CHEMBL1761193 10086184 ZINC000038321878 14856 NPC210216 C19H24O3 300.17 0.9447 3.22 3.523 3 1 46.53 4 2 22 0 InChI=1S/C19H24O3/c1-11-7-12-13(8-14(20)17(11)21)19-6-4-5-18(2,3)16(19)9-15(12)22-10-19/h7-8,15-16H,4-6,9-10H2,1-3H3,(H,20,21)/t15-,16-,19-/m0/s1 QCERTNNJMAPQRG-BXWFABGCSA-N O=c1c(O)cc2c(cc1C)[C@H]1OC[C@]32CCCC([C@@H]3C1)(C)C NPC239185 Miltirone 8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione CHEMBL45830 160142 ZINC000001537184 14857 NPC239185 C19H22O2 282.16 1.0685 3.33 6.171 2 0 34.14 5 3 21 1 InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3 FEFAIBOZOKSLJR-UHFFFAOYSA-N CC(C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C)C NPC126147 Mimengoside C (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol CHEMBL525972 44566639 UNPD34205 NPC126147 C54H88O22 1088.58 -5.1254 4.98 1.599 22 14 357.06 34 9 76 3 InChI=1S/C54H88O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-52(7)30(50)10-9-25-26-17-49(3,4)15-16-54(26,22-58)31(59)18-53(25,52)8/h9-10,23-24,27-48,55-68H,11-22H2,1-8H3/t23-,24+,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,50-,51-,52+,53+,54+/m0/s1 NGKWNCMSRYLUCM-YFQSRCFUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC257964 Mimengoside D (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol CHEMBL453682 21602030 UNPD103898 27878 NPC257964 C47H76O17 912.51 -3.3678 4.76 2.247 17 11 277.91 27 8 64 2 InChI=1S/C47H76O17/c1-22-31(53)38(64-40-35(57)33(55)37(26(18-48)61-40)63-39-34(56)32(54)25(51)19-59-39)36(58)41(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,25-41,48-58H,10-21H2,1-7H3/t22-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,43+,44+,45-,46-,47-/m1/s1 BYBUJJNQSUNMID-YJZVTENUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O NPC138057 Mimengoside E (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol CHEMBL501564 44566640 UNPD161062 29696 NPC138057 C54H88O22 1088.58 -5.3898 4.98 1.071 22 14 357.06 34 9 76 3 InChI=1S/C54H88O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-52(7)30(50)10-9-25-26-17-49(3,4)15-16-54(26,22-58)31(59)18-53(25,52)8/h9-10,23-24,26-29,31-48,55-68H,11-22H2,1-8H3/t23-,24+,26-,27+,28+,29+,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,50-,51-,52+,53+,54+/m0/s1 NWQQCEBYZYQXIQ-MXADEGCQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2(C3=CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC230948 Mimengoside F (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol CHEMBL499514 21602032 UNPD23595 28662 NPC230948 C47H76O17 912.51 -3.6322 4.76 1.719 17 11 277.91 27 8 64 2 InChI=1S/C47H76O17/c1-22-31(53)38(64-40-35(57)33(55)37(26(18-48)61-40)63-39-34(56)32(54)25(51)19-59-39)36(58)41(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,24-27,29-41,48-58H,10-21H2,1-7H3/t22-,24+,25-,26-,27-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,43+,44+,45-,46-,47-/m1/s1 JIHQJAJJWXKVPN-BBTOJCRJSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2(C3=CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O NPC473734 Mimengoside G (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8aS,12aS,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol CHEMBL450550 44566641 NPC473734 C47H76O16 896.51 -3.0591 4.87 2.742 16 10 257.68 26 8 63 2 InChI=1S/C47H76O16/c1-23-31(52)38(63-40-35(56)33(54)37(27(19-48)60-40)62-39-34(55)32(53)26(51)20-58-39)36(57)41(59-23)61-30-11-12-43(4)28(44(30,5)21-49)10-13-46(7)29(43)9-8-24-25-18-42(2,3)14-16-47(25,22-50)17-15-45(24,46)6/h8-9,23,25-28,30-41,48-57H,10-22H2,1-7H3/t23-,25+,26-,27-,28-,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,43+,44+,45-,46-,47-/m1/s1 NBOLTJBFBQWADJ-IQWBYJDBSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2(C3=CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)CO)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O NPC253662 Miquelianin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL1098724 12304323 ZINC000021992895 NPC253662 C21H20O12 464.1 -4.8921 2.45 -0.354 7 8 206.6 12 4 33 1 InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21-/m1/s1 OVSQVDMCBVZWGM-DHALZPNHSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC149633 Miyabenol A 5-[(2R,3R)-6-hydroxy-4-[(2S,3S)-6-hydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol CHEMBL499861 16129868 ZINC000150356118 NPC149633 C56H42O12 906.27 -4.6811 6.3 9.22 0 9 209.76 17 11 68 2 InChI=1S/C56H42O12/c57-34-11-2-28(3-12-34)1-4-32-19-40(63)25-45-48(32)52(55(66-45)30-7-15-36(59)16-8-30)44-24-42(65)27-47-51(44)53(56(68-47)31-9-17-37(60)18-10-31)43-23-41(64)26-46-50(43)49(33-20-38(61)22-39(62)21-33)54(67-46)29-5-13-35(58)14-6-29/h1-27,49,52-65H/b4-1+/t49-,52-,53+,54+,55+,56-/m1/s1 UCGUBQISONYIPQ-JEORVNINSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)c(cc(c2)O)[C@H]1[C@@H](Oc2c1c(/C=C/c1ccc(cc1)O)cc(c2)O)c1ccc(cc1)O NPC25666 Monascin (3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione CHEMBL1215463 12118082 UNPD110283 14908 NPC25666 C21H26O5 358.18 -0.5092 3.22 2.381 5 0 69.67 9 3 26 0 InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5+/t16-,18+,21-/m1/s1 XXKNHBAFFJINCK-RVEJDSBJSA-N CCCCCC(=O)[C@H]1C(=O)O[C@@]2([C@@H]1CC1=C(C2=O)COC(=C1)/C=C/C)C NPC30911 Monocrotaline CHEMBL521035 9415 ZINC000053195720 NPC30911 C16H23NO6 325.15 -0.5674 2.45 0.018 7 2 96.3 5 3 23 0 InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 QVCMHGGNRFRMAD-XFGHUUIASA-N O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O NPC262962 Monoethanolamine 2-aminoethanol CHEMBL104943 700 UNPD86411 NPC262962 C2H7NO 61.05 -1.187 1.46 -1.275 2 2 46.25 3 0 4 0 InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2 HZAXFHJVJLSVMW-UHFFFAOYSA-N NCCO NPC106659 Mono-O-Demethylcurcumin (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione CHEMBL103410 5469426 ZINC000005543044 NPC106659 C20H18O6 354.11 -1.2033 3 2.757 2 3 104.06 11 2 26 0 InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+ FFRFJIZJLZXEJX-YPCIICBESA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)O)O)ccc1O NPC296683 Monoterpenylmagnolol 2-(2-hydroxy-5-prop-2-enylphenyl)-6-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-4-prop-2-enylphenol CHEMBL3765325 11732171 ZINC000014658169 26962 NPC296683 C28H34O2 402.26 2.5049 4.32 9.129 0 2 40.46 12 3 30 1 InChI=1S/C28H34O2/c1-6-8-20-11-13-27(29)24(15-20)26-17-21(9-7-2)16-25(28(26)30)23-14-19(5)10-12-22(23)18(3)4/h6-7,11,13-18,22-23,29-30H,1-2,8-10,12H2,3-5H3/t22-,23+/m0/s1 QIWQHZQTBNPZSG-XZOQPEGZSA-N C=CCc1cc([C@@H]2C=C(C)CC[C@H]2C(C)C)c(c(c1)c1cc(CC=C)ccc1O)O NPC171460 Montbretol (4aR)-6,10-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one CHEMBL469670 3009284 ZINC000033495749 NPC171460 C20H26O3 314.19 0.5811 3.33 5.159 2 2 57.53 8 3 23 1 InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,21,23H,6-8H2,1-5H3/t20-/m1/s1 XLUHSPYVUOVWRM-HXUWFJFHSA-N OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(C(C)C)c(c2)O)C NPC162612 Morachalcone A (E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one CHEMBL465880 9862769 ZINC000014762498 38443 NPC162612 C20H20O5 340.13 0.1335 3.11 3.06 1 4 97.99 11 2 25 0 InChI=1S/C20H20O5/c1-12(2)3-7-15-18(23)10-8-16(20(15)25)17(22)9-5-13-4-6-14(21)11-19(13)24/h3-6,8-11,21,23-25H,7H2,1-2H3/b9-5+ NXBYIJSAISXPKJ-WEVVVXLNSA-N CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1O)O)C NPC167576 Moracin C 5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol CHEMBL2018876 155248 ZINC000005158948 14947 NPC167576 C19H18O4 310.12 0.3424 3.11 3.365 0 3 73.83 8 3 23 0 InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3 ZTGHWUWBQNCCOH-UHFFFAOYSA-N CC(=CCc1c(O)cc(cc1O)c1cc2c(o1)cc(cc2)O)C NPC72370 Moracin D 7-(6-hydroxy-1-benzofuran-2-yl)-2,2-dimethylchromen-5-ol CHEMBL463241 641378 ZINC000014610053 14948 NPC72370 C19H16O4 308.1 -0.1669 3.11 3.295 0 2 62.83 5 4 23 0 InChI=1S/C19H16O4/c1-19(2)6-5-14-15(21)7-12(9-18(14)23-19)16-8-11-3-4-13(20)10-17(11)22-16/h3-10,20-21H,1-2H3 CHAAQDMHLLQJRO-UHFFFAOYSA-N Oc1ccc2c(c1)oc(c2)c1cc(O)c2c(c1)OC(C=C2)(C)C NPC155144 Moracin M 5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol CHEMBL512578 185848 ZINC000006092566 14954 NPC155144 C14H10O4 242.06 -1.535 2.56 1.895 0 3 73.83 4 3 18 0 InChI=1S/C14H10O4/c15-10-2-1-8-5-13(18-14(8)7-10)9-3-11(16)6-12(17)4-9/h1-7,15-17H LHPRYOJTASOZGJ-UHFFFAOYSA-N Oc1cc(O)cc(c1)c1oc2c(c1)ccc(c2)O NPC178202 Moracin N 5-[6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol CHEMBL465881 641376 ZINC000014610071 14956 NPC178202 C19H18O4 310.12 0.3424 3.11 3.365 0 3 73.83 8 3 23 0 InChI=1S/C19H18O4/c1-11(2)3-4-12-5-13-8-18(23-19(13)10-17(12)22)14-6-15(20)9-16(21)7-14/h3,5-10,20-22H,4H2,1-2H3 WBSCSIABHGPAMC-UHFFFAOYSA-N CC(=CCc1cc2cc(oc2cc1O)c1cc(O)cc(c1)O)C NPC220582 Moracin O 5-[6-(2-hydroxypropan-2-yl)-5,6-dihydrofuro[3,2-f][1]benzofuran-2-yl]benzene-1,3-diol CHEMBL205924 14539883 32665 NPC220582 C19H18O5 326.12 -1.083 3 2.456 1 3 83.06 7 4 24 0 InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3 HMTMYIWMPJSCAZ-UHFFFAOYSA-N Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)OC(C1)C(O)(C)C NPC171985 Morelloflavone 8-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL1215433 5464454 ZINC000026187321 14961 NPC171985 C30H20O11 556.1 -4.3387 3.55 1.279 2 7 194.21 10 6 41 1 InChI=1S/C30H20O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-11,27,29,31-37H/t27-,29+/m0/s1 GFWPWSNIXRDQJC-LMSSTIIKSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O)O NPC216361 Morin 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one CHEMBL28626 5281670 UNPD177836 14963 NPC216361 C15H10O7 302.04 -2.8012 2.34 0.952 2 5 127.45 6 3 22 0 InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H YXOLAZRVSSWPPT-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1oc2cc(O)cc(c2c(=O)c1O)O NPC181225 Morolic Acid (4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid CHEMBL463665 489944 UNPD117367 NPC181225 C30H48O3 456.36 2.2574 4.43 9.671 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-23,31H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,27+,28-,29-,30+/m1/s1 RGZSSKBTFGNUCG-VNTGHVHSSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C(=O)O)C)C NPC69101 Moronic Acid (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid CHEMBL472646 489941 ZINC000008829452 NPC69101 C30H46O3 454.34 2.8271 4.43 9.064 3 1 54.37 9 5 33 1 InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1 UMYJVVZWBKIXQQ-QALSDZMNSA-N OC(=O)[C@]12CC[C@@]3([C@@H](C2=CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C NPC232533 Morphine (4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol CHEMBL70 5288826 ZINC000003812983 NPC232533 C17H19NO3 285.14 -0.2545 2.89 0.112 4 2 52.93 3 5 21 0 InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1 BQJCRHHNABKAKU-KBQPJGBKSA-N O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O NPC62840 Morusin 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-3-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one CHEMBL464006 5281671 ZINC000005195808 14987 NPC62840 C25H24O6 420.16 0.8118 3.55 3.627 1 3 96.22 10 4 31 0 InChI=1S/C25H24O6/c1-13(2)5-7-17-22(29)21-19(28)12-20-16(9-10-25(3,4)31-20)24(21)30-23(17)15-8-6-14(26)11-18(15)27/h5-6,8-12,26-28H,7H2,1-4H3 XFFOMNJIDRDDLQ-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C=CC(O1)(C)C)c1ccc(cc1O)O)C NPC217083 Morusinol 2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one CHEMBL1719948 5481968 UNPD166205 38369 NPC217083 C25H26O7 438.17 -0.6138 3.44 2.541 2 4 116.45 12 4 32 0 InChI=1S/C25H26O7/c1-24(2,30)9-7-16-21(29)20-18(28)12-19-15(8-10-25(3,4)32-19)23(20)31-22(16)14-6-5-13(26)11-17(14)27/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3 AFOKZNPZDXHDHD-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1oc2c3C=CC(Oc3cc(c2c(=O)c1CCC(O)(C)C)O)(C)C NPC276212 Morusyunnansins E 4-[(2S)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol CHEMBL1951403 57333039 UNPD206062 NPC276212 C21H24O5 356.16 -0.6158 3.22 2.078 1 3 79.15 10 3 26 0 InChI=1S/C21H24O5/c1-13(12-22)3-7-17-19(25-2)9-4-14-5-10-20(26-21(14)17)16-8-6-15(23)11-18(16)24/h3-4,6,8-9,11,20,22-24H,5,7,10,12H2,1-2H3/b13-3+/t20-/m0/s1 ZWYKFLRPPQSGJI-BBYTVTEQSA-N OC/C(=C/Cc1c(OC)ccc2c1O[C@@H](CC2)c1ccc(cc1O)O)/C NPC103420 Morusyunnansins F 4-[(2S)-7-hydroxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol CHEMBL1951300 57333040 ZINC000014819201 NPC103420 C20H22O4 326.15 0.0664 3.22 3.44 0 3 69.92 8 3 24 0 InChI=1S/C20H22O4/c1-12(2)3-7-16-17(22)9-4-13-5-10-19(24-20(13)16)15-8-6-14(21)11-18(15)23/h3-4,6,8-9,11,19,21-23H,5,7,10H2,1-2H3/t19-/m0/s1 ZKQRTKHIRJLHLJ-IBGZPJMESA-N CC(=CCc1c(O)ccc2c1O[C@@H](CC2)c1ccc(cc1O)O)C NPC193544 Moscatilin 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenol CHEMBL374047 176096 ZINC000005999089 14988 NPC193544 C17H20O5 304.13 -0.9512 2.78 2.64 0 2 68.15 11 2 22 0 InChI=1S/C17H20O5/c1-20-14-8-11(6-7-13(14)18)4-5-12-9-15(21-2)17(19)16(10-12)22-3/h6-10,18-19H,4-5H2,1-3H3 YTRAYUIKLRABOQ-UHFFFAOYSA-N COc1cc(CCc2cc(OC)c(c(c2)OC)O)ccc1O NPC38017 Moscatin 4-methoxyphenanthrene-2,5-diol CHEMBL448260 194774 ZINC000003647376 14989 NPC38017 C15H12O3 240.08 -0.9724 2.78 3.123 0 2 49.69 4 3 18 0 InChI=1S/C15H12O3/c1-18-13-8-11(16)7-10-6-5-9-3-2-4-12(17)14(9)15(10)13/h2-8,16-17H,1H3 LVOCAIKGDCMNNK-UHFFFAOYSA-N COc1cc(O)cc2c1c1c(O)cccc1cc2 NPC239128 Mosloflavone 5-hydroxy-6,7-dimethoxy-2-phenylchromen-4-one CHEMBL52676 471722 ZINC000002566769 10024 NPC239128 C17H14O5 298.08 -1.0675 2.78 3.238 1 1 64.99 6 3 22 0 InChI=1S/C17H14O5/c1-20-14-9-13-15(16(19)17(14)21-2)11(18)8-12(22-13)10-6-4-3-5-7-10/h3-9,19H,1-2H3 SIVAITYPYQQYAP-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccccc1 NPC306821 Moslosooflavone 5-hydroxy-7,8-dimethoxy-2-phenylchromen-4-one CHEMBL2235239 188316 ZINC000005998918 29697 NPC306821 C17H14O5 298.08 -1.0675 2.78 3.238 1 1 64.99 6 3 22 0 InChI=1S/C17H14O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-9,19H,1-2H3 IHLSBQVBFDTNTC-UHFFFAOYSA-N COc1c(OC)cc(c2c1oc(cc2=O)c1ccccc1)O NPC151516 Moudanpioside F (1R,5S,6R)-6-(hydroxymethyl)-4,6-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[3.1.1]hept-3-en-2-one CHEMBL2205293 21631108 UNPD36336 32852 NPC151516 C16H24O8 344.15 -2.2072 2.34 -2.161 8 5 136.68 11 2 24 0 InChI=1S/C16H24O8/c1-7-3-9(19)8-4-16(7,15(8,2)6-18)24-14-13(22)12(21)11(20)10(5-17)23-14/h3,8,10-14,17-18,20-22H,4-6H2,1-2H3/t8-,10+,11+,12-,13+,14-,15-,16-/m0/s1 HDRABVWFLVVWRI-VCRUDBCKSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@H]([C@]3(C)CO)C(=O)C=C2C)[C@@H]([C@H]([C@@H]1O)O)O NPC162659 Mucronulatol (3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol CHEMBL253474 442811 UNPD135941 35701 NPC162659 C17H18O5 302.12 -1.1516 2.78 1.882 0 2 68.15 7 3 22 0 InChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1 NUNFZNIXYWTZMW-LLVKDONJSA-N COc1c(ccc(c1O)OC)[C@H]1COc2c(C1)ccc(c2)O NPC90497 Mucusisoflavone A 3-[3-[(E)-2-[(1S,2S)-2-[5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl]-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one CHEMBL1812483 53344646 UNPD201998 NPC90497 C40H32O10 672.2 -2.3177 4.76 5.66 2 6 173.98 13 7 50 2 InChI=1S/C40H32O10/c1-20-7-9-40(2,10-8-23-12-21(3-5-30(23)43)27-18-49-34-16-24(41)14-32(45)36(34)38(27)47)29(11-20)26-13-22(4-6-31(26)44)28-19-50-35-17-25(42)15-33(46)37(35)39(28)48/h3-6,8,10-19,29,41-46H,7,9H2,1-2H3/b10-8+/t29-,40+/m1/s1 UXLMHNXEKOQLBQ-DCAFODOZSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)/C=C/[C@]1(C)CCC(=C[C@@H]1c1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)C)O NPC121647 Mucusisoflavone B 3-[3-[(E)-2-[(2R,4S)-6-(5,7-dihydroxy-4-oxochromen-3-yl)-2-methyl-4-(2-methylprop-1-enyl)-3,4-dihydrochromen-2-yl]ethenyl]-4-hydroxyphenyl]-5,7-dihydroxychromen-4-one CHEMBL1812484 53344648 UNPD201997 NPC121647 C40H32O10 672.2 -1.5823 4.76 5.489 2 5 162.98 13 7 50 1 InChI=1S/C40H32O10/c1-20(2)10-24-17-40(3,50-33-7-5-22(12-27(24)33)29-19-49-35-16-26(42)14-32(45)37(35)39(29)47)9-8-23-11-21(4-6-30(23)43)28-18-48-34-15-25(41)13-31(44)36(34)38(28)46/h4-16,18-19,24,41-45H,17H2,1-3H3/b9-8+/t24-,40+/m1/s1 OPQNVODKGMOOPC-ZJVGCZFCSA-N CC(=C[C@@H]1C[C@](C)(/C=C/c2cc(ccc2O)c2coc3c(c2=O)c(O)cc(c3)O)Oc2c1cc(cc2)c1coc2c(c1=O)c(O)cc(c2)O)C NPC324447 Mucusisoflavone C 8-[1-[5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl]-3-methylbut-2-enyl]-5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one CHEMBL1812485 53344647 NPC324447 C40H34O10 674.22 -0.6631 4.76 5.313 2 6 173.98 17 6 50 2 InChI=1S/C40H34O10/c1-19(2)5-6-23-12-21(7-9-29(23)42)28-18-50-40-35(32(45)16-33(46)37(40)39(28)48)26(11-20(3)4)25-13-22(8-10-30(25)43)27-17-49-34-15-24(41)14-31(44)36(34)38(27)47/h5,7-18,26,41-46H,6H2,1-4H3 HCKWMBTVENMFOU-UHFFFAOYSA-N CC(=CC(c1c(O)cc(c2c1occ(c2=O)c1ccc(c(c1)CC=C(C)C)O)O)c1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)C NPC184408 Mukoeic Acid 1-methoxy-9H-carbazole-3-carboxylic acid CHEMBL498081 375142 UNPD169714 NPC184408 C14H11NO3 241.07 -0.712 2.56 2.66 3 2 62.32 4 3 18 0 InChI=1S/C14H11NO3/c1-18-12-7-8(14(16)17)6-10-9-4-2-3-5-11(9)15-13(10)12/h2-7,15H,1H3,(H,16,17) VZOALRHIINZPKX-UHFFFAOYSA-N COc1cc(cc2c1[nH]c1c2cccc1)C(=O)O NPC39500 Mukonine methyl 1-methoxy-9H-carbazole-3-carboxylate CHEMBL236143 5319913 UNPD56750 15020 NPC39500 C15H13NO3 255.09 -0.461 2.67 2.981 3 1 51.32 5 3 19 0 InChI=1S/C15H13NO3/c1-18-13-8-9(15(17)19-2)7-11-10-5-3-4-6-12(10)16-14(11)13/h3-8,16H,1-2H3 GIKICDROPGNERQ-UHFFFAOYSA-N COC(=O)c1cc(OC)c2c(c1)c1ccccc1[nH]2 NPC169471 Mulberrofuran C [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone CHEMBL378806 157143 ZINC000004097826 15033 NPC169471 C34H28O9 580.17 -2.7145 4.21 3.727 1 7 171.82 13 6 43 1 InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1 WTGKDESIYCVAOP-UNTHUGQZSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=C[C@H]([C@H]1C(=O)c1ccc(cc1O)O)c1c(O)cc(cc1O)c1cc2c(o1)cc(cc2)O)C NPC297531 Mulberrofuran D 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1-benzofuran-2-yl]-4-(3-methylbut-2-enyl)benzene-1,3-diol CHEMBL517247 5467256 ZINC000001631746 15034 NPC297531 C29H34O4 446.25 3.452 4.21 6.657 0 3 73.83 16 3 33 1 InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-13-24-26(31)14-11-21-15-28(33-29(21)24)25-16-22(30)17-27(32)23(25)12-9-19(3)4/h7,9-11,14-17,30-32H,6,8,12-13H2,1-5H3/b20-10+ WCJPAQJEARHLGS-KEBDBYFISA-N C/C(=C\Cc1c(O)ccc2c1oc(c2)c1cc(O)cc(c1CC=C(C)C)O)/CCC=C(C)C NPC24748 Mulberrofuran G CHEMBL445265 9959532 ZINC000044281738 15036 NPC24748 C34H26O8 562.16 -1.9797 4.32 4.803 0 5 132.75 8 8 42 0 InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1 MJJWBJFYYRAYKU-OPKNDJPNSA-N CC1=C[C@H]2c3c(O)cc(cc3O[C@@]3([C@H]2[C@@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O NPC159508 Mulberrofuran H CHEMBL563553 20056162 ZINC000014610498 NPC159508 C27H22O6 442.14 -1.6451 3.77 3.493 0 4 103.29 7 6 33 0 InChI=1S/C27H22O6/c1-27-12-16(20-5-4-19(29)11-25(20)33-27)6-17(13-27)26-21(30)7-15(8-22(26)31)23-9-14-2-3-18(28)10-24(14)32-23/h2-5,7-11,13,16,28-31H,6,12H2,1H3/t16-,27-/m0/s1 ZVTKGVROAGDVCH-OQRWROFFSA-N Oc1ccc2c(c1)O[C@]1(C[C@@H]2CC(=C1)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2)O)C NPC142308 Mulberrofuran W 5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol CHEMBL562810 45273151 ZINC000043077085 15046 NPC142308 C29H34O4 446.25 2.8068 4.21 7.009 0 3 73.83 16 3 33 1 InChI=1S/C29H34O4/c1-19(2)7-5-8-20(3)9-6-10-21(4)11-14-25-26(16-24(31)17-27(25)32)29-15-22-12-13-23(30)18-28(22)33-29/h7,9,11-13,15-18,30-32H,5-6,8,10,14H2,1-4H3/b20-9-,21-11- YUFBSQFJPYHMTK-QUYCRGELSA-N C/C(=C/Cc1c(O)cc(cc1c1oc2c(c1)ccc(c2)O)O)/CC/C=C(\CCC=C(C)C)/C NPC133065 Mulberrofuran Y 5-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-5-methoxy-1-benzofuran-2-yl]benzene-1,3-diol CHEMBL448850 10621441 ZINC000014610512 15048 NPC133065 C25H28O5 408.19 1.5228 3.66 4.743 0 3 83.06 14 3 30 0 InChI=1S/C25H28O5/c1-15(2)6-5-7-16(3)8-9-20-21-13-23(17-10-18(26)12-19(27)11-17)30-24(21)14-22(28)25(20)29-4/h6,8,10-14,26-28H,5,7,9H2,1-4H3/b16-8+ WLJKBVCQTOXSPP-LZYBPNLTSA-N COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)\C)cc(o2)c1cc(O)cc(c1)O NPC255430 Multiflorine CHEMBL517095 6918763 ZINC000014610699 NPC255430 C15H22N2O 246.17 -1.8423 2.78 1.685 3 0 23.55 0 4 18 0 InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/t11-,12-,14-,15+/m0/s1 HQSKZPOVBDNEGN-NZBPQXDJSA-N O=C1C=CN2[C@H](C1)[C@H]1C[C@@H](C2)[C@H]2N(C1)CCCC2 NPC156692 Mumeose C [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL3262773 71734603 UNPD217282 NPC156692 C27H34O16 614.18 -2.9032 2.67 -0.496 15 5 234.04 23 3 43 2 InChI=1S/C27H34O16/c1-13(30)37-11-19-21(35)23(38-14(2)31)24(39-15(3)32)26(40-19)43-27(12-29)25(22(36)18(10-28)42-27)41-20(34)9-6-16-4-7-17(33)8-5-16/h4-9,18-19,21-26,28-29,33,35-36H,10-12H2,1-3H3/b9-6+/t18-,19-,21-,22-,23+,24-,25+,26-,27+/m1/s1 RVECJMKUWCVVGH-PZHMIARSSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(cc1)O)(CO)O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O NPC38099 Murpanicin 8-(1-ethoxy-2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one CHEMBL3426682 188750 25459 NPC38099 C17H20O5 304.13 1.0096 2.78 1.87 3 1 64.99 10 2 22 0 InChI=1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3 GDLSTIJVZWVVPB-UHFFFAOYSA-N CCOC(c1c(OC)ccc2c1oc(=O)cc2)C(C(=C)C)O NPC175159 Murralongin 2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal CHEMBL1098016 179620 ZINC000005158136 15096 NPC175159 C15H14O4 258.09 1.3864 2.67 2.428 2 0 52.6 6 2 19 0 InChI=1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3 PBAZKMWQUBDDLZ-UHFFFAOYSA-N O=CC(=C(C)C)c1c(OC)ccc2c1oc(=O)cc2 NPC229916 Murranganone 8-(1-hydroxy-3-methyl-2-oxobutyl)-7-methoxychromen-2-one CHEMBL3426684 5319956 31712 NPC229916 C15H16O5 276.1 0.0713 2.56 1.327 3 1 72.83 8 2 20 0 InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-8,14,18H,1-3H3 QPXQLCIYAJVXPH-UHFFFAOYSA-N COc1ccc2c(c1C(C(=O)C(C)C)O)oc(=O)cc2 NPC242928 Murrayafoline A 1-methoxy-3-methyl-9H-carbazole CHEMBL490667 375150 ZINC000001634346 36037 NPC242928 C14H13NO 211.1 0.1698 2.78 3.746 1 1 25.02 3 3 16 0 InChI=1S/C14H13NO/c1-9-7-11-10-5-3-4-6-12(10)15-14(11)13(8-9)16-2/h3-8,15H,1-2H3 HDETUOZJFUNSKG-UHFFFAOYSA-N COc1cc(C)cc2c1[nH]c1c2cccc1 NPC470930 Murrayamine-B 10-methoxy-3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazole CHEMBL2323763 14892675 NPC470930 C24H27NO2 361.2 2.7055 3.77 5.477 1 1 34.25 9 4 27 1 InChI=1S/C24H27NO2/c1-15(2)8-7-12-24(4)13-11-18-21-19(14-16(3)23(18)27-24)17-9-6-10-20(26-5)22(17)25-21/h6,8-11,13-14,25H,7,12H2,1-5H3 PCARJFWVFUEFLY-UHFFFAOYSA-N COc1cccc2c1[nH]c1c2cc(c2c1C=CC(O2)(C)CCC=C(C)C)C NPC187501 Murrayanine 1-methoxy-9H-carbazole-3-carbaldehyde CHEMBL1689802 96942 UNPD116333 NPC187501 C14H11NO2 225.08 -0.6646 2.67 3.074 2 1 42.09 3 3 17 0 InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3 FWNZQNAJETXQPP-UHFFFAOYSA-N COc1cc(C=O)cc2c1[nH]c1c2cccc1 NPC115232 Murrayaquinone A 3-methyl-9H-carbazole-1,4-dione CHEMBL396171 127481 UNPD104758 NPC115232 C13H9NO2 211.06 -0.1405 2.56 2.19 3 1 49.93 1 3 16 0 InChI=1S/C13H9NO2/c1-7-6-10(15)12-11(13(7)16)8-4-2-3-5-9(8)14-12/h2-6,14H,1H3 XJTABSPWPMYLQX-UHFFFAOYSA-N CC1=CC(=O)c2c(C1=O)c1ccccc1[nH]2 NPC8712 Mururin A CHEMBL2316617 10366382 UNPD179262 NPC8712 C24H16O9 448.08 -2.5737 3.11 1.59 2 5 145.91 6 6 33 0 InChI=1S/C24H16O9/c25-13-2-1-9(3-14(13)26)23-17(29)5-12-19(32-23)8-20-22-11(6-21(30)33-24(12)22)10-4-15(27)16(28)7-18(10)31-20/h1-4,6-8,17,23,25-29H,5H2/t17-,23+/m0/s1 UZKYBGJWZRFMHC-GAJHUEQPSA-N O=c1cc2c3cc(O)c(cc3Oc3c2c(o1)c1C[C@H](O)[C@H](Oc1c3)c1ccc(c(c1)O)O)O NPC293551 Muscarine [(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium CHEMBL12587 9308 UNPD137629 NPC293551 C9H20NO2 174.15 -2.1277 2.12 -0.345 2 1 29.46 7 1 12 0 InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1 UQOFGTXDASPNLL-XHNCKOQMSA-N O[C@@H]1C[C@H](O[C@H]1C)C[N+](C)(C)C NPC163314 Muzanzagenin CHEMBL455616 10836928 UNPD55379 NPC163314 C27H38O5 442.27 0.0963 3.88 2.728 5 2 75.99 6 6 32 0 InChI=1S/C27H38O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h6,9,14-15,18-19,21-24,29-30H,5,7-8,10-13H2,1-4H3/t14-,15+,18+,19+,21+,22+,23+,24+,25+,26-,27-/m1/s1 QRAOBCVRMVGMTN-QWNORFRRSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)C1=CCC3=CC(=O)[C@H](C[C@@]3([C@H]1C[C@@H]2O)C)O)C NPC147062 M-Xylene 1,3-xylene CHEMBL286727 7929 ZINC000000968281 40393 NPC147062 C8H10 106.08 1.284 2.34 4.708 0 0 0 2 1 8 0 InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 IVSZLXZYQVIEFR-UHFFFAOYSA-N Cc1cccc(c1)C NPC251884 Mycosporine Serinol (5S)-3-(1,3-dihydroxypropan-2-ylamino)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one CHEMBL1210424 442866 UNPD4899 NPC251884 C11H19NO6 261.12 -3.2063 1.9 -2.653 7 5 119.25 11 1 18 0 InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1 VVTDHOIRNPCGTH-NSHDSACASA-N OCC(NC1=C(OC)C(=O)C[C@](C1)(O)CO)CO NPC138113 Myrcene 7-methyl-3-methylideneocta-1,6-diene CHEMBL455491 31253 UNPD27894 39436 NPC138113 C10H16 136.13 3.0936 2.56 4.17 0 0 0 6 0 10 0 InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3 UAHWPYUMFXYFJY-UHFFFAOYSA-N C=CC(=C)CCC=C(C)C NPC9613 Myrianthic Acid (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL2385208 182497 ZINC000095913782 NPC9613 C30H48O6 504.35 -0.2687 4.1 5.263 6 5 118.22 13 5 36 1 InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23-,25+,26+,27-,28-,29-,30+/m1/s1 YCOKATFNRPZIIU-MGBZEVKYSA-N OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C NPC143483 Myricananin A CHEMBL490837 25141365 UNPD105653 NPC143483 C20H24O5 344.16 -2.733 3.11 2.855 2 4 90.15 6 3 25 0 InChI=1S/C20H24O5/c1-25-19-11-12-4-2-3-5-17(22)18(23)10-13-6-7-16(21)14(8-13)15(9-12)20(19)24/h6-9,11,17-18,21-24H,2-5,10H2,1H3/t17-,18-/m0/s1 ZABHYVQENRBSDL-ROUUACIJSA-N COc1cc2CCCC[C@@H]([C@H](Cc3cc(c(c1O)c2)c(O)cc3)O)O NPC169749 Myricetin 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one CHEMBL164 5281672 UNPD4465 23301 NPC169749 C15H10O8 318.04 -3.2615 2.23 0.847 2 6 147.68 7 3 23 1 InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H IKMDFBPHZNJCSN-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O NPC113968 Myricetin 3-O-Alpha-L-Rhamnoside 5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one CHEMBL3109439 9890615 UNPD105569 NPC113968 C21H20O12 464.1 -4.8524 2.45 -0.185 6 8 206.6 12 4 33 1 InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m1/s1 DCYOADKBABEMIQ-UAUDGOHLSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O NPC19388 Myricetin 3-O-Beta-D-Galactopyranoside 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one CHEMBL462244 5491408 ZINC000031155545 NPC19388 C21H20O13 480.09 -5.3524 2.34 -0.888 7 9 226.83 13 4 34 1 InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21+/m1/s1 FOHXFLPXBUAOJM-MGMURXEASA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O NPC34531 Myricetin-3-O-Alpha-L-Arabinofuranoside 3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one CHEMBL497046 14524431 UNPD4087 NPC34531 C20H18O12 450.08 -4.8417 2.34 -0.645 6 8 206.6 12 4 32 1 InChI=1S/C20H18O12/c21-5-12-15(27)17(29)20(31-12)32-19-16(28)13-8(23)3-7(22)4-11(13)30-18(19)6-1-9(24)14(26)10(25)2-6/h1-4,12,15,17,20-27,29H,5H2/t12-,15-,17+,20-/m0/s1 OXJKSVCEIOYZQL-IEGSVRCHSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O NPC138927 Myricetin-3-O-Beta-D-Glucuronide (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL458470 5487413 UNPD52260 NPC138927 C21H18O14 494.07 -5.2502 2.23 -0.731 8 9 243.9 13 4 35 1 InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1 MBWOCQLTCWTIJE-ZUGPOPFOSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O NPC73855 Myricitrin 5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one CHEMBL522983 5281673 ZINC000004098556 NPC73855 C21H20O12 464.1 -4.8524 2.45 -0.185 6 8 206.6 12 4 33 1 InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 DCYOADKBABEMIQ-OWMUPTOHSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O NPC301585 Myristic Acid tetradecanoic acid CHEMBL111077 11005 UNPD144583 32502 NPC301585 C14H28O2 228.21 -3.3217 2.78 6.432 2 1 37.3 14 0 16 2 InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) TUNFSRHWOTWDNC-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)O NPC73203 Myrtucommulone A 5-hydroxy-2,2,6,6-tetramethyl-4-[(1R)-2-methyl-1-[2,4,6-trihydroxy-3-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]-5-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione CHEMBL508629 44587062 UNPD119942 NPC73203 C38H52O10 668.36 2.2522 4.54 4.891 7 5 186.5 27 3 48 0 InChI=1S/C38H52O10/c1-15(2)18(22-29(43)35(7,8)33(47)36(9,10)30(22)44)20-26(40)21(28(42)24(27(20)41)25(39)17(5)6)19(16(3)4)23-31(45)37(11,12)34(48)38(13,14)32(23)46/h15-19,40-43,45H,1-14H3/t18-,19-/m1/s1 BIHONVMOJSPPFL-RTBURBONSA-N Oc1c(c(O)c(c(c1[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)O)C(=O)C(C)C)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C NPC473509 Myrtucommulone D (4aS,8R,14S,14aR)-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-6-(2-methylpropanoyl)-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione CHEMBL444217 44587063 NPC473509 C38H52O9 652.36 2.1491 4.65 4.616 6 3 147.43 21 5 47 0 InChI=1S/C38H52O9/c1-15(2)18-20-26(40)23(25(39)17(5)6)28-21(27(20)46-31-22(18)29(41)34(7,8)32(43)36(31,11)12)19(16(3)4)24-30(42)35(9,10)33(44)37(13,14)38(24,45)47-28/h15-19,24,30,40,42,45H,1-14H3/t18-,19-,24-,30?,38+/m1/s1 MHILVBADXLEDOF-HIYQAEMOSA-N CC([C@@H]1c2c3OC4=C([C@@H](c3c(c(c2O[C@]2([C@H]1C(O)C(C)(C)C(=O)C2(C)C)O)C(=O)C(C)C)O)C(C)C)C(=O)C(C(=O)C4(C)C)(C)C)C NPC475553 Myrtucommulone F 4-[(1R)-1-[3-hexanoyl-2,4,6-trihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-2-methylpropyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione CHEMBL508046 25058073 NPC475553 C40H56O10 696.39 1.2482 4.76 7.412 10 5 186.5 29 3 50 2 InChI=1S/C40H56O10/c1-14-15-16-17-20(41)23-28(42)24(21(18(2)3)26-31(45)37(6,7)35(49)38(8,9)32(26)46)30(44)25(29(23)43)22(19(4)5)27-33(47)39(10,11)36(50)40(12,13)34(27)48/h18-19,21-22,42-45,47H,14-17H2,1-13H3/t21-,22-/m1/s1 LQEXHUUSBGSPPT-FGZHOGPDSA-N CCCCCC(=O)c1c(O)c(c(c(c1O)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)O)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C NPC475131 Myrtucommulone G (4aS,8R,14S,14aR)-6-hexanoyl-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione CHEMBL499011 44587064 NPC475131 C40H56O9 680.39 0.6369 4.87 6.03 6 3 147.43 23 5 49 1 InChI=1S/C40H56O9/c1-14-15-16-17-20(41)23-28(42)24-21(18(2)3)26-31(43)36(6,7)34(45)38(10,11)33(26)48-29(24)25-22(19(4)5)27-32(44)37(8,9)35(46)39(12,13)40(27,47)49-30(23)25/h18-19,21-22,27,32,42,44,47H,14-17H2,1-13H3/t21-,22-,27-,32?,40+/m1/s1 LSRMQOHHJSQPQG-PMDINLICSA-N CCCCCC(=O)c1c(O)c2c(c3c1O[C@]1(O)C(C)(C)C(=O)C(C([C@H]1[C@@H]3C(C)C)O)(C)C)OC1=C([C@@H]2C(C)C)C(=O)C(C(=O)C1(C)C)(C)C NPC164894 Myrtucommulone H 4-[(1R)-1-[3-hexanoyl-2,4,6-trihydroxy-5-[(1R)-1-(2-hydroxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexen-1-yl)-2-methylpropyl]phenyl]-3-methylbutyl]-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione CHEMBL452106 25058075 UNPD12539 NPC164894 C41H58O10 710.4 1.1812 4.87 7.981 10 5 186.5 30 3 51 2 InChI=1S/C41H58O10/c1-14-15-16-17-22(42)26-29(43)24(21(18-19(2)3)25-32(46)38(6,7)36(50)39(8,9)33(25)47)30(44)27(31(26)45)23(20(4)5)28-34(48)40(10,11)37(51)41(12,13)35(28)49/h19-21,23,43-46,48H,14-18H2,1-13H3/t21-,23-/m1/s1 BHCDLVJZEUNTHT-FYYLOGMGSA-N CCCCCC(=O)c1c(O)c(c(c(c1O)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C(C)C)O)[C@H](C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)CC(C)C NPC473770 Myrtucommulone I (4aS,8R,14S,14aR)-6-hexanoyl-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-8-(2-methylpropyl)-14-propan-2-yl-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione CHEMBL451375 44587065 NPC473770 C41H58O9 694.41 0.5699 4.98 6.599 6 3 147.43 24 5 50 1 InChI=1S/C41H58O9/c1-14-15-16-17-22(42)26-29(43)24-21(18-19(2)3)25-32(44)37(6,7)35(46)39(10,11)34(25)49-30(24)27-23(20(4)5)28-33(45)38(8,9)36(47)40(12,13)41(28,48)50-31(26)27/h19-21,23,28,33,43,45,48H,14-18H2,1-13H3/t21-,23-,28-,33?,41+/m1/s1 UCPPOTQBYGVTAX-XTYLUSIZSA-N CCCCCC(=O)c1c(O)c2c(c3c1O[C@@]1(O)[C@H]([C@@H]3C(C)C)C(O)C(C(=O)C1(C)C)(C)C)OC1=C([C@@H]2CC(C)C)C(=O)C(C(=O)C1(C)C)(C)C NPC14005 N-(1,2,3,10-Tetramethoxy-9-Oxo-6,7-Dihydro-5H-Benzo[A]Heptalen-7-Yl)Acetamide N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide CHEMBL87 2833 24003 NPC14005 C22H25NO6 399.17 -0.4721 3.11 1.463 4 1 86.58 11 3 29 0 InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) IAKHMKGGTNLKSZ-UHFFFAOYSA-N COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1C(CC2)N=C(O)C)OC NPC78154 N-(2-Methylphenyl)Acetamide N-(2-methylphenyl)acetamide CHEMBL1568309 8443 UNPD218393 NPC78154 C9H11NO 149.08 0.5703 2.23 2.952 2 1 32.59 4 1 11 0 InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11) BPEXTIMJLDWDTL-UHFFFAOYSA-N CC(=Nc1ccccc1C)O NPC297584 N-(3-Oxophenoxazin-2-Yl)Acetamide N-(3-oxophenoxazin-2-yl)acetamide CHEMBL151988 193337 UNPD129896 NPC297584 C14H10N2O3 254.07 -0.7666 2.45 2.138 4 1 71.25 3 3 19 0 InChI=1S/C14H10N2O3/c1-8(17)15-10-6-11-14(7-12(10)18)19-13-5-3-2-4-9(13)16-11/h2-7H,1H3,(H,15,17) DWOBTNSFRDZSMA-UHFFFAOYSA-N CC(=Nc1cc2nc3ccccc3oc2cc1=O)O NPC152949 N'-(4-Aminobutyl)Butane-1,4-Diamine N'-(4-aminobutyl)butane-1,4-diamine CHEMBL36119 368 UNPD127418 NPC152949 C8H21N3 159.17 -3.0258 2.01 -0.296 3 3 64.07 10 0 11 0 InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2 UODZHRGDSPLRMD-UHFFFAOYSA-N NCCCCNCCCCN NPC96224 N-(4-Hydroxyphenethyl)Cinnamamide (E)-N-[2-(4-hydroxyphenyl)ethyl]-3-phenylprop-2-enamide CHEMBL417389 5315911 ZINC000012021968 NPC96224 C17H17NO2 267.13 -0.1378 3 5.782 2 2 52.82 7 2 20 1 InChI=1S/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)/b11-8+ KGOYCHSKGXJDND-DHZHZOJOSA-N Oc1ccc(cc1)CCN=C(/C=C/c1ccccc1)O NPC74599 N,N'-Bis(3-Aminopropyl)Heptane-1,7-Diamine N,N'-bis(3-aminopropyl)heptane-1,7-diamine CHEMBL80874 492218 ZINC000013528239 NPC74599 C13H32N4 244.26 -4.287 2.45 0.603 4 4 76.1 16 0 17 1 InChI=1S/C13H32N4/c14-8-6-12-16-10-4-2-1-3-5-11-17-13-7-9-15/h16-17H,1-15H2 SPMJPPVCVHLSGJ-UHFFFAOYSA-N NCCCNCCCCCCCNCCCN NPC98976 N,N-Dimethyl-1-Phenylmethanamine N,N-dimethyl-1-phenylmethanamine CHEMBL45591 7681 MOL004753 NPC98976 C9H13N 135.1 0.2294 2.34 2.971 1 0 3.24 4 1 10 0 InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3 XXBDWLFCJWSEKW-UHFFFAOYSA-N CN(Cc1ccccc1)C NPC145304 N,N-Dimethyl-2-Naphtho[2,1-G][1,3]Benzodioxol-5-Ylethanamine N,N-dimethyl-2-naphtho[2,1-g][1,3]benzodioxol-5-ylethanamine CHEMBL492418 161379 ZINC000000187287 20304 NPC145304 C19H19NO2 293.14 0.1823 3.22 5.276 1 0 21.7 5 4 22 1 InChI=1S/C19H19NO2/c1-20(2)10-9-14-11-17-19(22-12-21-17)18-15-6-4-3-5-13(15)7-8-16(14)18/h3-8,11H,9-10,12H2,1-2H3 FXTBDJZGDJJCQU-UHFFFAOYSA-N CN(CCc1cc2OCOc2c2c1ccc1c2cccc1)C NPC323644 N,N-Dimethyldodecan-1-Amine Oxide N,N-dimethyldodecan-1-amine oxide CHEMBL1233973 15433 NPC323644 C14H31NO 229.24 2.78 0 0 17.07 14 0 16 1 InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3 SYELZBGXAIXKHU-UHFFFAOYSA-N CCCCCCCCCCCCN(=O)(C)C NPC329501 N,N-Dimethylpropan-2-Amine N,N-dimethylpropan-2-amine CHEMBL1524256 70452 NPC329501 C5H13N 87.1 0.27 1.9 0.946 1 0 3.24 5 0 6 0 InChI=1S/C5H13N/c1-5(2)6(3)4/h5H,1-4H3 VMOWKUTXPNPTEN-UHFFFAOYSA-N CN(C(C)C)C NPC73767 N,N-Dimethyltryptamine 2-(1H-indol-3-yl)-N,N-dimethylethanamine CHEMBL12420 6089 UNPD17062 6417 NPC73767 C12H16N2 188.13 0.0646 2.56 2.35 2 1 19.03 5 2 14 0 InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3 DMULVCHRPCFFGV-UHFFFAOYSA-N CN(CCc1c[nH]c2c1cccc2)C NPC100329 n.a. CHEMBL1586581 12004631 15222 NPC100329 C19H24O7 364.15 -0.725 2.78 -0.457 7 3 113.29 8 4 26 0 InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15?,16-,18+,19-/m1/s1 AEGWYWSJGKOLGB-LNVBUOCNSA-N O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H](O)[C@H](O)C[C@]3(C1[C@@H]([C@@H]2O)OC3=O)C NPC101842 n.a. CHEMBL3093767 11382408 ZINC000095912414 11379 NPC101842 C20H26O5 346.18 -0.0539 3.11 2.569 5 1 72.83 3 5 25 0 InChI=1S/C20H26O5/c1-10-11-4-5-12-19(8-11,15(10)21)17(23)25-13-6-7-18(2,3)14-16(22)24-9-20(12,13)14/h11-14,16,22H,1,4-9H2,2-3H3/t11-,12-,13+,14-,16-,19+,20-/m1/s1 QOAOBBJDPFYUKJ-RVMSTXCCSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O NPC101991 n.a. CHEMBL3288841 3086294 UNPD15368 15035 NPC101991 C39H34O8 630.23 -0.1023 4.87 6.273 0 5 132.75 12 8 47 1 InChI=1S/C39H34O8/c1-19(2)4-8-26-30(42)11-10-29(38(26)44)39-37-27(25-9-7-24(41)18-34(25)46-39)12-20(3)13-28(37)36-31(43)14-22(16-35(36)47-39)32-15-21-5-6-23(40)17-33(21)45-32/h4-7,9-11,13-18,27-28,37,40-44H,8,12H2,1-3H3/t27-,28-,37-,39+/m0/s1 SCNZCLDHJJSZBK-ROLQACJLSA-N CC(=CCc1c(O)ccc(c1O)[C@]12Oc3cc(cc(c3[C@H]3[C@@H]2[C@H](c2c(O1)cc(O)cc2)CC(=C3)C)O)c1oc2c(c1)ccc(c2)O)C NPC102016 n.a. CHEMBL2071193 441892 UNPD194440 24942 NPC102016 C51H84O23 1064.54 -6.977 4.54 0.436 23 14 366.29 34 9 74 3 InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 GMCGZPQYTRHQRU-DKWQWWTLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC102280 n.a. CHEMBL2431896 73353883 ZINC000095911200 NPC102280 C30H24O10 544.14 -3.8841 3.66 1.673 2 7 169.3 9 7 40 1 InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26+,27+,29+,30-/m1/s1 LQRHGTVFFPMWCG-BDHPMLJSSA-N Oc1ccc(cc1)[C@@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O NPC102426 n.a. CHEMBL401904 24770661 UNPD47825 NPC102426 C32H52O4 500.39 2.8809 4.54 10.397 4 2 66.76 16 5 36 1 InChI=1S/C32H52O4/c1-19(2)10-9-11-20(3)22-14-15-30(8)24-13-12-23-28(5,6)26(35)25(34)27(36-21(4)33)32(23)18-31(24,32)17-16-29(22,30)7/h10,20,22-27,34-35H,9,11-18H2,1-8H3/t20-,22-,23+,24+,25+,26+,27+,29-,30+,31+,32-/m1/s1 SCANIPNDFBXCDO-VBCRDMQMSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](OC(=O)C)[C@@H](O)[C@@H](C2(C)C)O)C)C)C NPC103687 n.a. CHEMBL2419311 73346121 UNPD225788 NPC103687 C22H17N3O2 355.13 0.9208 3.33 4.135 4 2 70.12 6 5 27 0 InChI=1S/C22H17N3O2/c1-12(2)9-19(27)24-18-11-13-10-17(26)21-20-15(7-8-23-21)14-5-3-4-6-16(14)25(18)22(13)20/h3-11,26H,1-2H3,(H,24,27) IWIBKNRYVHDQHU-UHFFFAOYSA-N CC(=CC(=Nc1cc2c3n1c1ccccc1c1c3c(c(c2)O)ncc1)O)C NPC106791 n.a. CHEMBL496894 5281743 ZINC000096551165 NPC106791 C18H25NO6 351.17 -0.2784 2.67 0.5 7 2 96.3 5 3 25 0 InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 BCJMNZRQJAVDLD-CQRYIUNCSA-N C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 NPC106818 n.a. CHEMBL540151 UNPD8048 NPC106818 C37H48O18 780.28 -5.2145 3.55 0.669 14 10 291.82 26 5 55 3 InChI=1S/C37H48O18/c1-18-29(45)30(46)31(47)36(52-18)55-34-32(48)35(50-13-10-20-3-6-23(40)25(42)15-20)53-26(17-51-28(44)16-37(49)11-8-21(38)9-12-37)33(34)54-27(43)7-4-19-2-5-22(39)24(41)14-19/h2-7,14-15,18,21,26,29-36,38-42,45-49H,8-13,16-17H2,1H3/b7-4+/t18-,21-,26+,29-,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1 DPVXAVLHDIAHDO-CVIHBIPCSA-N O[C@@H]1CC[C@@](CC1)(O)CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC107704 n.a. CHEMBL376835 14635659 ZINC000028646887 NPC107704 C31H50O 438.39 3.2027 4.76 11.758 1 0 17.07 12 5 32 1 InChI=1S/C31H50O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-25H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,28-,29+,30-,31+/m1/s1 AEAWOMODYBIREN-IPTHFFCUSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C NPC108191 n.a. CHEMBL17976 5702546 UNPD68873 31904 NPC108191 C37H40O9 628.27 0.9136 4.54 4.598 7 2 120.75 15 7 46 0 InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1 DSDNAKHZNJAGHN-MXTYGGKSSA-N COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1 NPC10871 n.a. CHEMBL510782 44559015 ZINC000042852063 NPC10871 C38H42N2O7 638.3 4.65 7 0 75.69 10 6 47 0 InChI=1S/C38H42N2O7/c1-39-15-13-26-21-35(44-5)37(45-6)38-36(26)29(39)17-24-9-12-31(42-3)33(19-24)46-27-10-7-23(8-11-27)18-30-28-22-34(47-38)32(43-4)20-25(28)14-16-40(30,2)41/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-,40?/m0/s1 XOKSQIGOCSEXEF-NGYPEZQGSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(=O)([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C NPC112274 n.a. CHEMBL450607 10462472 ZINC000095615165 NPC112274 C38H58O12 706.39 -2.5938 4.32 1.962 12 6 176.76 14 8 50 2 InChI=1S/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3/t18-,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1 URTQATADKAKTAX-RFJPXPNDSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C NPC112676 n.a. CHEMBL607579 5319620 ZINC000013372606 31606 NPC112676 C16H9NO4 279.05 -0.8446 2.67 2.086 2 2 71.28 2 5 21 0 InChI=1S/C16H9NO4/c18-8-2-1-7-3-11-13-10(16(19)17-11)5-12-15(21-6-20-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,17,19) XCYLMCOZDQCDRH-UHFFFAOYSA-N Oc1ccc2c(c1)c1c3OCOc3cc3c1c(c2)N=C3O NPC113425 n.a. CHEMBL485810 10453620 UNPD168979 NPC113425 C24H32O5 400.22 -0.0585 3.55 3.918 5 1 71.59 4 7 29 0 InChI=1S/C24H32O5/c1-21-8-5-14(25)11-13(21)3-4-16-15(21)6-9-22(2)17(12-18-24(16,22)28-18)23-10-7-19(26)27-20(23)29-23/h7,10,13-18,20,25H,3-6,8-9,11-12H2,1-2H3/t13-,14+,15+,16-,17+,18-,20-,21+,22-,23+,24-/m1/s1 JZDMFDWKCWMAMI-FVRXVPJRSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2[C@]12C=CC(=O)O[C@@H]2O1)C)C NPC11410 n.a. CHEMBL2375488 71712659 UNPD210783 NPC11410 C35H46O9 610.31 -2.5505 4.32 5.937 9 4 150.59 21 5 44 2 InChI=1S/C35H46O9/c1-6-7-8-9-13-16-26(37)44-35-27(32(35,4)5)24-18-23(19-36)29(39)34(42)25(17-20(2)28(34)38)33(24,41)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24-25,27,29-30,36,39,41-42H,6-9,13,16,19H2,1-5H3/t21-,24+,25+,27-,29-,30-,33-,34-,35-/m1/s1 QXFOVBNLMKQJFC-NNGASTTLSA-N CCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)[C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)O NPC115165 n.a. CHEMBL510031 44559009 UNPD22218 8457 NPC115165 C50H82O23 1050.52 -6.3588 4.43 0.16 23 13 355.29 28 10 73 3 InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1 AULWDENWMBJIIQ-KHXIKGBRSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC115349 n.a. CHEMBL229203 16756312 UNPD173294 NPC115349 C30H42O8 530.29 -0.9349 3.88 2.487 8 1 99.28 9 8 38 0 InChI=1S/C30H42O8/c1-16-25(32)20(33-4)13-24(35-16)36-19-6-8-26(2)17(11-19)5-10-28-21(26)7-9-27(3)29(28,38-28)14-22-30(27,37-22)18-12-23(31)34-15-18/h12,16-17,19-22,24-25,32H,5-11,13-15H2,1-4H3/t16-,17-,19+,20-,21-,22-,24+,25+,26+,27+,28+,29-,30-/m1/s1 SEHQMXOXGIZASS-KMNGBJDXSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)C[C@@H]2[C@]3(O2)C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C NPC115808 n.a. CHEMBL374437 44419740 UNPD104143 NPC115808 C26H36O4 412.26 -5.1724 3.88 8.042 0 4 80.92 4 2 30 1 InChI=1S/C26H36O4/c27-21-17-20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-19-15-22(28)26(23(29)16-19)25(20)24(30)18-21/h15-18,27-30H,1-14H2 HKKBXNLYXSFUFL-UHFFFAOYSA-N Oc1cc2CCCCCCCCCCCCCCc3cc(c(c2c(c1)O)c(O)c3)O NPC116862 n.a. CHEMBL3398369 11094265 32250 NPC116862 C52H59NO18 985.37 -2.8594 5.09 5.771 19 6 283.7 28 8 71 4 InChI=1S/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21,32-35,37-42,44,48,56-59,64H,22-25H2,1-6H3,(H,53,61)/t32-,33+,34+,35-,37+,38+,39-,40-,41-,42+,44+,48+,50-,51+,52-/m1/s1 ZVEGOBHUZTXSFK-TZIKQHFSSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C NPC118800 n.a. CHEMBL3426505 UNPD62872 NPC118800 C20H30O2 302.22 0.7177 3.44 4.867 2 1 37.3 4 4 22 0 InChI=1S/C20H30O2/c1-12-13-10-14(21)16-19(4)8-5-7-18(2,3)15(19)6-9-20(16,11-13)17(12)22/h13-16,21H,1,5-11H2,2-4H3/t13-,14+,15-,16+,19-,20-/m1/s1 CNFJKVOXPKJCBT-SPBSJPQISA-N O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CCCC([C@H]1CC3)(C)C)C(=O)C2=C NPC118844 n.a. CHEMBL1529147 6338099 19624 NPC118844 C13H15NO2 217.11 -0.4271 2.56 1.018 3 0 29.54 0 4 16 0 InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13?/m1/s1 SWZMSZQQJRKFBP-KKPNGEORSA-N O=C1C=C2C3(O1)C[C@@H](C=C2)N1[C@@H]3CCCC1 NPC120633 n.a. CHEMBL3600413 UNPD190425 NPC120633 C42H32O9 680.2 -4.2826 5.09 6.19 0 8 171.07 12 9 51 2 InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-36-29(16-28(48)17-31(36)49)37-34(20-3-9-24(44)10-4-20)39-30(38(33)37)18-32-40(41(39)50)35(22-13-26(46)15-27(47)14-22)42(51-32)21-5-11-25(45)12-6-21/h1-18,33-35,37-38,42-50H/t33-,34+,35+,37+,38+,42-/m1/s1 OCYSKJMKPXUCTA-KNBYKECDSA-N Oc1ccc(cc1)[C@@H]1c2c(O)c3c(cc2[C@@H]2[C@H]1c1cc(O)cc(c1[C@H]2c1ccc(cc1)O)O)O[C@@H]([C@H]3c1cc(O)cc(c1)O)c1ccc(cc1)O NPC120994 n.a. CHEMBL469945 44581669 UNPD43775 NPC120994 C28H40O10S 568.23 -0.2442 3.33 1.937 10 3 168.34 12 6 39 0 InChI=1S/C28H40O10S/c1-13-9-20(36-25(32)16(13)12-29)14(2)17-5-6-18-15-10-23-28(37-23)24(31)21(38-39(33,34)35)11-22(30)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29,31H,5-12H2,1-4H3,(H,33,34,35)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m0/s1 DVTZXBWRHRFDEE-WQWZRYHASA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C[C@@H]([C@@H]3O)OS(=O)(=O)O)O2)C NPC123859 n.a. CHEMBL1288991 52944623 UNPD153376 NPC123859 C46H58N6O15 934.4 -5.3569 4.21 1.658 18 8 296.77 21 5 67 2 InChI=1S/C46H58N6O15/c1-23-40(58)49-30(21-53)44(62)50(3)31(17-25-7-12-28(64-6)13-8-25)42(60)48-24(2)43(61)52(5)33-18-26-9-14-29(15-10-26)65-35-20-27(19-32(41(59)47-23)51(4)45(33)63)11-16-34(35)66-46-39(57)38(56)37(55)36(22-54)67-46/h7-16,20,23-24,30-33,36-39,46,53-57H,17-19,21-22H2,1-6H3,(H,47,59)(H,48,60)(H,49,58)/t23-,24+,30+,31+,32+,33+,36-,37-,38+,39-,46-/m1/s1 FAHSQQJARZIARU-UZNTZRCOSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)C[C@H]2C(=O)N([C@@H](C3)C(=N[C@H](C)C(=N[C@@H](CO)C(=O)N(C)[C@H](C(=N[C@H](C(=O)N2C)C)O)Cc2ccc(cc2)OC)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC124433 n.a. CHEMBL3604339 443721 UNPD112046 NPC124433 C16H19NO3 273.14 -1.0986 2.78 0.823 2 2 50.72 3 4 20 0 InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13+,16+/m1/s1 AIXQQSTVOSFSMO-FFSVYQOJSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCNC2)C=C[C@H](C1)O NPC124544 n.a. CHEMBL334052 10505502 UNPD135200 NPC124544 C32H50O4 498.37 1.6225 4.54 9.157 4 1 55.76 15 6 36 1 InChI=1S/C32H50O4/c1-18(2)19(3)9-10-20(4)21-13-14-28(5)22-11-12-23-30(7,27(34)35-8)24(33)15-25-32(23)17-31(22,32)26(36-25)16-29(21,28)6/h18,20-26,33H,3,9-17H2,1-2,4-8H3/t20-,21-,22+,23+,24+,25+,26-,28+,29-,30+,31+,32-/m1/s1 ZACJGBOXIXVNST-WYANDTGISA-N COC(=O)[C@]1(C)[C@@H](O)C[C@H]2[C@]34[C@H]1CC[C@@H]1[C@@]4(C3)[C@H](O2)C[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C NPC124636 n.a. CHEMBL127939 10025716 UNPD125063 NPC124636 C24H22N4O2S 430.15 1.2977 3.33 4.128 6 3 115.4 8 5 31 0 InChI=1S/C24H22N4O2S/c1-13(2)11-18(29)25-9-8-16-21-20-15(14-5-3-4-6-17(14)27-21)7-10-26-22(20)23-24(16)31-12-19(30)28-23/h3-7,10-11,27H,8-9,12H2,1-2H3,(H,25,29)(H,28,30) HYPFBWXPSYPBCL-UHFFFAOYSA-N CC(=CC(=NCCc1c2SCC(=Nc2c2c3c1[nH]c1ccccc1c3ccn2)O)O)C NPC124676 n.a. CHEMBL2375791 73354873 UNPD212922 NPC124676 C40H62O7 654.45 -1.8572 5.09 8.789 7 2 110.13 28 4 47 2 InChI=1S/C40H62O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-26-30-24-31-32(23-27(2)35(31)43)39(45)28(3)37(44)40(47-29(4)41)36(33(39)25-30)38(40,5)6/h14-15,23,25,28,31-33,36-37,44-45H,7-13,16-22,24,26H2,1-6H3/b15-14-/t28-,31-,32-,33+,36-,37-,39+,40-/m1/s1 CUEBPOLGBRSPMP-WIVYDGDASA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)O NPC125106 n.a. CHEMBL499498 25016918 UNPD7218 NPC125106 C35H40O10 620.26 -0.402 4.21 8.62 10 1 134.66 18 5 45 2 InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3/b18-17+/t25-,27+,28-,29+,30-,33-,34-,35-/m0/s1 OVQQPOHQLNLSCP-HHATXKITSA-N O=C(O[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C)/C=C/c1ccccc1 NPC125969 n.a. CHEMBL491618 25135580 UNPD149193 NPC125969 C23H22O8 426.13 -1.025 3.11 0.874 5 1 100.52 7 5 31 0 InChI=1S/C23H22O8/c1-22(2)6-5-11-13(31-22)7-12(24)18-20(26)19-16(30-21(11)18)10-29-23(19)9-15(28-4)14(27-3)8-17(23)25/h5-9,16,19,24H,10H2,1-4H3/t16-,19+,23+/m1/s1 ZBTGBOZTIJWBIP-ICPLQIHGSA-N COC1=C[C@]2(OC[C@@H]3[C@H]2C(=O)c2c(O3)c3C=CC(Oc3cc2O)(C)C)C(=O)C=C1OC NPC126859 n.a. CHEMBL316632 443405 NPC126859 C22H27NO 321.21 0.5049 3.66 6.578 1 1 23.47 6 4 24 1 InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m0/s1 ZQHYKVKNPWDQSL-KNXBSLHKSA-N Oc1ccc2c(c1)[C@]1(C)CCN([C@H](C2)[C@@H]1C)CCc1ccccc1 NPC128816 n.a. CHEMBL3039774 156252 NPC128816 C19H28O8 384.18 0.4477 2.67 2.925 8 1 100.52 9 3 27 0 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16+,17-,18+,19-/m1/s1 FIHJKUPKCHIPAT-HXMLZIBGSA-N OC(=O)CCC(=O)O[C@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC129533 n.a. CHEMBL416615 5388496 NPC129533 C34H22O22 782.06 -6.5602 2.78 -2.621 10 13 377.42 13 8 56 1 InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2 IQHIEHIKNWLKFB-UHFFFAOYSA-N OC1OC2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)OC2C(C1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O NPC130511 n.a. CHEMBL2407387 34174827 ZINC000026893082 6709 NPC130511 C20H28O5 348.19 -1.1426 3.11 1.489 5 3 86.99 5 3 25 0 InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13+,14-,16+,18-,19+,20-/m1/s1 PXLVZESUZUOWAJ-SLMDOUBJSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)[C@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C NPC131578 n.a. CHEMBL3809306 16078248 NPC131578 C33H38O6 530.27 3.0158 4.43 3.769 3 1 82.06 13 4 39 0 InChI=1S/C33H38O6/c1-17(2)9-10-21-27-20(12-13-30(5,6)37-27)25(34)24-26(35)22-15-19-16-23-31(7,8)39-32(29(19)36,14-11-18(3)4)33(22,23)38-28(21)24/h9,11-13,15,19,23,34H,10,14,16H2,1-8H3/t19-,23?,32+,33-/m0/s1 VZQQLPACAVHZQT-JTMUNMDNSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1O[C@@]13C(=C[C@H]4CC1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C NPC13190 n.a. CHEMBL454690 15719625 UNPD17042 NPC13190 C32H48O8 560.33 -1.3469 4.1 2.796 8 4 117.84 9 7 40 0 InChI=1S/C32H48O8/c1-16-7-10-32(38-14-16)17(2)26-24(40-32)13-22-20-6-5-18-11-19(33)12-25(31(18,4)21(20)8-9-30(22,26)3)39-29-28(36)27(35)23(34)15-37-29/h5,17,19-29,33-36H,1,6-15H2,2-4H3/t17-,19+,20+,21-,22-,23-,24-,25+,26-,27-,28+,29-,30-,31-,32+/m0/s1 UWZBWGTWUAQHLK-FWDMDKSGSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(=C)CO2)C)C1)C NPC132631 n.a. CHEMBL2419310 73355236 UNPD221543 NPC132631 C22H17N3O2 355.13 0.825 3.33 4.254 4 2 70.12 6 5 27 0 InChI=1S/C22H17N3O2/c1-3-12(2)22(27)24-18-11-13-10-17(26)20-19-15(8-9-23-20)14-6-4-5-7-16(14)25(18)21(13)19/h3-11,26H,1-2H3,(H,24,27)/b12-3+ KNQDHHRMPVESSY-KGVSQERTSA-N C/C=C(/C(=Nc1cc2c3n1c1ccccc1c1c3c(c(c2)O)ncc1)O)\C NPC132858 n.a. CHEMBL2374256 1549781 ZINC000001599729 NPC132858 C11H14N2O 190.11 -1.1881 2.34 -0.251 3 1 32.34 0 3 14 0 InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9-/m1/s1 ANJTVLIZGCUXLD-RKDXNWHRSA-N O=c1cccc2n1C[C@H]1CNC[C@H]2C1 NPC13367 n.a. CHEMBL497706 11962104 UNPD194092 NPC13367 C21H24N2O5 384.17 -1.9513 3 1.375 5 0 77.43 7 4 28 0 InChI=1S/C21H24N2O5/c1-4-14-17-12-10-27-19(18(17)28-11(2)24)21(9-15(12)22-14)13-7-5-6-8-16(13)23(26-3)20(21)25/h5-8,12,15,17-19H,4,9-10H2,1-3H3/t12-,15+,17-,18-,19-,21+/m1/s1 MLBPCDDHLQCMGP-RAXDMVSQSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3[C@H]([C@H]2OC[C@H]13)OC(=O)C)CC NPC133677 n.a. CHEMBL444960 11620845 UNPD40009 NPC133677 C32H44O7 540.31 0.1577 4.21 6.21 7 2 110.13 19 4 39 2 InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13+/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1 SYXKKJDQNXPUSI-HDJUQUQRSA-N CCCCC/C=C/C=C/C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)C)C NPC133934 n.a. CHEMBL463499 128150 ZINC000006066773 27214 NPC133934 C22H26O6 386.17 -0.0092 3.22 3.964 0 1 66.38 9 4 28 0 InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1 OGJPBGDUYKEQLA-NEPJUHHUSA-N COc1cc2C[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)O)c(OC)c1c(c3)OCO1 NPC134131 n.a. CHEMBL347361 44369392 31314 NPC134131 C34H36O7 556.25 -0.124 4.43 8.021 7 2 110.13 13 6 41 1 InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24+,25-,26+,27-,29+,33?,34+/m1/s1 GIMKEHNOTHXONN-HNIMUKOUSA-N O=C(c1ccccc1)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H](C3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1ccccc1)C(=C3)C)C2=O)C NPC134685 n.a. CHEMBL393912 154272 ZINC000004102178 NPC134685 C29H36O10 544.23 -1.51 3.55 0.844 10 4 159.82 14 5 39 0 InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 YWLXLRUDGLRYDR-ZHPRIASZSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O NPC135639 n.a. CHEMBL2373362 442938 NPC135639 C15H20N2O 244.16 -1.6689 2.78 0.889 3 0 23.55 0 4 18 0 InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12+,13+/m0/s1 FQEQMASDZFXSJI-YNEHKIRRSA-N O=c1cccc2n1C[C@H]1C[C@H]2CN2[C@@H]1CCCC2 NPC137262 n.a. CHEMBL337029 72412 UNPD134362 NPC137262 C25H24O5 404.16 0.4517 3.66 5.64 2 1 64.99 6 5 30 1 InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21+/m1/s1 BXENDTPSKAICGV-LKBUQDJMSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@H]([C@@H]1C)O)oc(=O)cc3c1ccccc1)(C)C NPC138083 n.a. CHEMBL1288989 24881308 ZINC000085648321 28469 NPC138083 C42H51N7O10 813.37 -3.4961 4.21 3.35 14 6 241.47 17 4 59 2 InChI=1S/C42H51N7O10/c1-23-37(52)46-30(16-18-36(43)51)41(56)47(3)31(19-25-7-12-28(58-6)13-8-25)39(54)45-24(2)40(55)49(5)33-20-26-9-14-29(15-10-26)59-35-22-27(11-17-34(35)50)21-32(38(53)44-23)48(4)42(33)57/h7-15,17,22-24,30-33,50H,16,18-21H2,1-6H3,(H2,43,51)(H,44,53)(H,45,54)(H,46,52)/t23-,24+,30+,31+,32+,33+/m1/s1 YICIGXQVVJHRDG-YQPHQQCRSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)CCC(=N)O)O)C)O)ccc3O)O NPC13818 n.a. CHEMBL249447 NA UNPD101522 NPC13818 C25H24O12 516.13 -2.3865 2.89 1.085 8 7 211.28 16 3 37 1 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 KRZBCHWVBQOTNZ-PSEXTPKNSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC138487 n.a. CHEMBL476501 443422 ZINC000019701798 30004 NPC138487 C20H21NO4 339.15 -0.1023 3.11 2.475 1 0 40.16 4 5 25 0 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1 VZTUIEROBZXUFA-MRXNPFEDSA-N COc1c(OC)ccc2c1CN1CCc3c([C@H]1C2)cc1c(c3)OCO1 NPC138647 n.a. CHEMBL3623293 UNPD61245 NPC138647 C15H20O4 264.14 0.4433 2.67 1.645 4 0 51.36 2 4 19 0 InChI=1S/C15H20O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12-,14-,15-/m1/s1 SSZZFAJCDFWCJW-JCJKHTMNSA-N O=C1O[C@@H]2[C@@H](C1=C)C[C@H]1O[C@]1(C)CC[C@@H]1[C@](C2)(C)O1 NPC139595 n.a. CHEMBL92528 454255 UNPD76175 NPC139595 C23H28O5 384.19 0.6859 3.44 4.024 2 0 53.99 9 4 28 0 InChI=1S/C23H28O5/c1-7-8-14-11-16(24)27-22-17(14)21-15(9-10-23(4,5)28-21)20-18(22)19(25-6)12(2)13(3)26-20/h9-13,19H,7-8H2,1-6H3/t12-,13-,19+/m1/s1 KEWWSURXGADRPV-VPZZIHKRSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](OC)[C@@H]([C@H](O1)C)C NPC139763 n.a. CHEMBL2386323 UNPD221459 NPC139763 C15H13NO2 239.09 1.3713 2.78 3.297 3 1 50.19 4 3 18 0 InChI=1S/C15H13NO2/c1-7-4-5-10-8(2)6-16-13-9(3)14(17)15(18)11(7)12(10)13/h4-6,17H,1-3H3 GSWNGVOZZZCECM-UHFFFAOYSA-N OC1=C(C)c2ncc(c3c2c(C1=O)c(C)cc3)C NPC139857 n.a. CHEMBL3233266 90669996 UNPD210973 NPC139857 C11H17N3O6 287.11 -2.3565 1.68 -0.944 9 7 147.29 5 1 20 1 InChI=1S/C11H17N3O6/c1-2-4-3-7(16)13-9(12)14-10(3)6(15)5(2)20-11(18,19-4)8(10)17/h2-8,15-18H,1H3,(H3,12,13,14)/t2-,3-,4+,5-,6-,7-,8+,10-,11+/m1/s1 RMAHGNDIHNOZMD-LJQSUJOQSA-N N=C1N[C@H](O)[C@@H]2[C@@]3(N1)[C@H](O)[C@H]1[C@@H]([C@@H]2O[C@@]([C@H]3O)(O1)O)C NPC141612 n.a. CHEMBL463165 442088 ZINC000000898159 NPC141612 C19H17N3O 303.14 -0.5403 3.11 3.89 4 1 39.34 1 5 23 0 InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1 TXDUTHBFYKGSAH-SFHVURJKSA-N O=C1c2ccccc2N([C@H]2N1CCc1c2[nH]c2c1cccc2)C NPC142707 n.a. CHEMBL288273 3002104 NPC142707 C41H26O26 934.07 -8.0607 3.11 -2.766 11 16 455.18 16 8 67 2 InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11?,31-,34?,35?,36?/m1/s1 UDYKDZHZAKSYCO-LSSWMSPRSA-N O=C1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC2C2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)OC2[C@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O NPC142756 n.a. CHEMBL454779 10054800 UNPD24579 NPC142756 C33H44O12 632.28 -1.7453 3.77 1.865 12 2 164.12 12 7 45 1 InChI=1S/C33H44O12/c1-16-9-26(43-18(3)36)33(39)29(41-16)44-23-11-20-5-6-22-21(31(20,15-34)12-24(23)45-33)7-8-30(4)28(19-10-27(37)40-14-19)25(42-17(2)35)13-32(22,30)38/h10,15-16,20-26,28-29,38-39H,5-9,11-14H2,1-4H3/t16-,20+,21+,22-,23-,24-,25-,26+,28+,29+,30-,31-,32+,33+/m1/s1 WDMVIHZXOHPIHJ-MCQWJBQLSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C)O[C@@H](C[C@@H]4OC(=O)C)C NPC14325 n.a. CHEMBL71339 169724 ZINC000013282466 NPC14325 C20H16N2O3 332.12 -0.9865 3.11 2.606 5 0 59.5 2 5 25 0 InChI=1S/C20H16N2O3/c1-2-13-14-8-17-18-12(7-11-5-3-4-6-16(11)21-18)9-22(17)19(23)15(14)10-25-20(13)24/h3-8,13H,2,9-10H2,1H3/t13-/m1/s1 PEZXVOHRDBYBFR-CYBMUJFWSA-N CC[C@H]1C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O NPC143533 n.a. CHEMBL3338254 5385014 UNPD81579 NPC143533 C20H22N2O2 322.17 0.7701 3.22 2.924 4 0 34.47 4 5 24 0 InChI=1S/C20H22N2O2/c1-3-12-11-21-9-8-14-13-6-4-5-7-16(13)22-18(14)17(21)10-15(12)19(22)20(23)24-2/h3-7,15,17,19H,8-11H2,1-2H3/b12-3-/t15-,17-,19-/m0/s1 NTMOAQDHNZYZMZ-QWCNWJGKSA-N COC(=O)[C@@H]1[C@H]2C[C@H]3c4n1c1ccccc1c4CCN3C/C/2=C/C NPC144418 n.a. 5,7-dimethoxy-8-[(E)-3-oxobut-1-enyl]chromen-2-one CHEMBL3426685 101893838 UNPD94637 35659 NPC144418 C15H14O5 274.08 0.2736 2.56 1.711 2 0 61.83 7 2 20 0 InChI=1S/C15H14O5/c1-9(16)4-5-10-12(18-2)8-13(19-3)11-6-7-14(17)20-15(10)11/h4-8H,1-3H3/b5-4+ MNCJDGPGSIIWJA-SNAWJCMRSA-N COc1cc(OC)c2c(c1/C=C/C(=O)C)oc(=O)cc2 NPC144512 n.a. CHEMBL341394 455250 UNPD148315 NPC144512 C25H24O5 404.16 0.4517 3.66 5.64 2 1 64.99 6 5 30 1 InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14+,21+/m0/s1 BXENDTPSKAICGV-PXIJXODZSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@@H]([C@H]1C)O)oc(=O)cc3c1ccccc1)(C)C NPC144854 n.a. CHEMBL1081417 46878901 UNPD89918 NPC144854 C19H26O6 350.17 -0.7097 2.89 0.127 6 3 104.06 7 4 25 0 InChI=1S/C19H26O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5,8-9,11-16,21-23H,6H2,1-4H3/t8-,9+,11-,12-,13+,14-,15-,16-,18+,19+/m1/s1 CUGAWYNVYRXBFW-ANTZAFMPSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H](O)[C@@]1([C@@H]2[C@@H](O)[C@H]2[C@@H]([C@@H]1C(=O)O2)C)C)C)O NPC145182 n.a. CHEMBL2375787 73350378 ZINC000096906142 NPC145182 C29H40O8 516.27 1.7233 3.77 1.542 8 3 130.36 18 4 37 0 InChI=1S/C29H40O8/c1-9-15(4)25(33)36-23-17(6)28(35)19(21-26(7,8)29(21,23)37-24(32)14(2)3)11-18(13-30)12-27(34)20(28)10-16(5)22(27)31/h9-11,14,17,19-21,23,30,34-35H,12-13H2,1-8H3/b15-9+/t17-,19+,20-,21-,23-,27-,28-,29-/m1/s1 MVWXLRYZCZSBKW-RXYGMQKRSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(C)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C NPC145649 n.a. CHEMBL2375489 71712660 UNPD212921 NPC145649 C37H50O10 654.34 -2.9818 4.43 6.637 10 4 159.82 24 5 47 2 InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)46-37-30(34(37,4)5)28-29(47-44)25(21-38)20-35(42)26(19-22(2)31(35)40)36(28,43)23(3)32(37)45-33(41)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26,28-30,32,38,42-44H,6-11,15,18,21H2,1-5H3/t23-,26-,28+,29+,30-,32-,35-,36+,37-/m1/s1 LJMGPHPBWGVOEW-YGBGHXOCSA-N CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H](OO)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O NPC146280 n.a. CHEMBL2375792 73350379 UNPD210784 NPC146280 C40H60O7 652.43 -0.463 5.09 8.462 7 2 110.13 27 4 47 2 InChI=1S/C40H60O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(42)46-26-30-24-31-32(23-27(2)35(31)43)39(45)28(3)37(44)40(47-29(4)41)36(33(39)25-30)38(40,5)6/h11-12,14-15,23,25,28,31-33,36-37,44-45H,7-10,13,16-22,24,26H2,1-6H3/b12-11-,15-14-/t28-,31-,32-,33+,36-,37-,39+,40-/m1/s1 YCILLHFFVLLMRC-MIAPNZHBSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@H](C1)C(=O)C(=C2)C)O)C)O NPC146937 n.a. CHEMBL331318 3008861 ZINC000027103414 NPC146937 C31H50O3 470.38 1.7512 4.54 11.355 3 2 57.53 14 5 34 1 InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1 RLRGKMMFFVWPHT-NUYPAGBLSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@@]2(C)C(=O)O)O)C)C NPC146945 n.a. CHEMBL1081415 46878900 4937 NPC146945 C20H28O7 380.18 -1.2754 2.89 0.008 7 4 124.29 8 4 27 0 InChI=1S/C20H28O7/c1-8-5-11(21)17(25)18(3)10(8)6-12-19(4)16(18)15(24)14(23)9(2)20(19,26)7-13(22)27-12/h5,9-10,12,14-17,23-26H,6-7H2,1-4H3/t9-,10-,12+,14+,15-,16+,17+,18-,19+,20+/m0/s1 QQHDMRQEBBKJIQ-FYMUVSDDSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]2([C@](C1)(O)[C@@H](C)[C@H]([C@@H]3O)O)C)C)O)C NPC148014 n.a. CHEMBL1565544 676392 ZINC000000039435 NPC148014 C17H21NO3 287.15 -0.5627 2.89 1.062 2 1 41.93 4 4 21 0 InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17+/m1/s1 ASUTZQLVASHGKV-IFIJOSMWSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@H](C1)O NPC149602 n.a. CHEMBL3337756 NA UNPD140086 NPC149602 C8H15NOS2 205.06 -1.5076 1.9 1.891 2 0 80.73 8 0 12 0 InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1 XQZVZULJKVALRI-LBPRGKRZSA-N S=C=NCCCCCC[S@@](=O)C NPC149680 n.a. CHEMBL3402736 NA UNPD150715 NPC149680 C20H32O 288.25 2.1847 3.55 6.714 1 1 20.23 8 2 21 1 InChI=1S/C20H32O/c1-6-15(2)8-10-17-16(3)9-11-18-19(4,14-21)12-7-13-20(17,18)5/h6,8,17-18,21H,1,3,7,9-14H2,2,4-5H3/b15-8+/t17-,18-,19-,20+/m0/s1 KDNYVXLYMQKQHH-LMMWYNSXSA-N C=C/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)CO)/C NPC149962 n.a. CHEMBL1288990 10373581 UNPD107801 NPC149962 C46H58N6O14 918.4 -4.8569 4.32 2.361 17 7 276.54 20 5 66 2 InChI=1S/C46H58N6O14/c1-23-40(57)48-24(2)43(60)50(4)31(18-26-8-13-29(63-7)14-9-26)42(59)49-25(3)44(61)52(6)33-19-27-10-15-30(16-11-27)64-35-21-28(20-32(41(58)47-23)51(5)45(33)62)12-17-34(35)65-46-39(56)38(55)37(54)36(22-53)66-46/h8-17,21,23-25,31-33,36-39,46,53-56H,18-20,22H2,1-7H3,(H,47,58)(H,48,57)(H,49,59)/t23-,24+,25+,31+,32+,33+,36-,37-,38+,39-,46-/m1/s1 UYXWCWJRGWWTGU-BZILMZMLSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)C[C@H]2C(=O)N([C@@H](C3)C(=N[C@H](C)C(=N[C@@H](C)C(=O)N(C)[C@H](C(=N[C@H](C(=O)N2C)C)O)Cc2ccc(cc2)OC)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC150228 n.a. CHEMBL455361 11026341 UNPD63795 NPC150228 C25H32O6 428.22 0.2418 3.55 4.422 6 0 77.66 5 7 31 0 InChI=1S/C25H32O6/c1-22-8-5-15(28-13-26)11-14(22)3-4-17-16(22)6-9-23(2)18(12-19-25(17,23)30-19)24-10-7-20(27)29-21(24)31-24/h7,10,13-19,21H,3-6,8-9,11-12H2,1-2H3/t14-,15+,16+,17-,18+,19-,21+,22+,23-,24-,25-/m1/s1 CMYYMVGNLZUIOQ-PKLRSUGZSA-N O=CO[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2[C@@]12C=CC(=O)O[C@H]2O1)C)C NPC151004 n.a. CHEMBL1328708 92759 ZINC000000000721 NPC151004 C15H26N2 234.21 -2.3058 2.89 2.12 2 0 6.48 0 4 17 0 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14+,15+/m0/s1 SLRCCWJSBJZJBV-BYNSBNAKSA-N C1CC[C@H]2N(C1)C[C@@H]1C[C@H]2CN2[C@@H]1CCCC2 NPC151770 n.a. CHEMBL2380795 13895602 ZINC000016343433 NPC151770 C17H22O5 306.15 1.3706 2.78 1.737 5 0 65.13 5 3 22 0 InChI=1S/C17H22O5/c1-9-6-5-7-17(4)15(22-17)14-13(10(2)16(19)21-14)12(8-9)20-11(3)18/h6,12-15H,2,5,7-8H2,1,3-4H3/b9-6+/t12-,13-,14+,15+,17-/m1/s1 ODYJJNFWFYUXSS-SOZNHUOKSA-N CC(=O)O[C@@H]1C/C(=C/CC[C@@]2([C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)/C NPC154608 n.a. CHEMBL3120502 76314382 UNPD228233 NPC154608 C19H24O6 348.16 -1.0613 2.89 -0.783 6 2 100.9 6 4 25 0 InChI=1S/C19H24O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h6-8,12-16,22-23H,5H2,1-4H3/t7-,8-,12-,13+,14-,15-,16-,18+,19+/m1/s1 UHQUEEGNYNSHKI-QEIPJPASSA-N O=C1C[C@@H](C)C2=CC(=O)[C@@]3([C@@H]([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C NPC154675 n.a. CHEMBL2376819 73347309 UNPD23721 24900 NPC154675 C29H34O10 542.22 -1.8502 3.55 2.097 10 3 144.28 12 7 39 0 InChI=1S/C29H34O10/c1-13(2)27-21(35-16(5)31)15(4)28-18-11-14(3)20(32)26(18,34)24(33)25(12-30)22(36-25)19(28)23(27)37-29(38-27,39-28)17-9-7-6-8-10-17/h6-10,14-15,18-19,21-24,30,33-34H,1,11-12H2,2-5H3/t14-,15+,18+,19-,21+,22-,23+,24+,25-,26+,27-,28-,29+/m0/s1 KXQIRSPCAUQOEP-ZPMPWWEHSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)[C@H](C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)C)C)c1ccccc1 NPC154962 n.a. CHEMBL1472160 15944765 NPC154962 C20H24O9 408.14 -0.745 2.67 1.176 9 2 128.59 7 6 29 0 InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10-,11+,15-,17?,18?,19-,20?/m1/s1 FPUXKXIZEIDQKW-QOHNDBQUSA-N O=C1O[C@H]2[C@@]([C@@H]1C)(O)C13C4(C2)[C@H](OC3=O)C[C@H](C24[C@@H](O1)OC(=O)[C@@H]2O)C(C)(C)C NPC155101 n.a. CHEMBL3236504 77461168 UNPD221932 NPC155101 C16H12O10 364.04 -1.1261 2.12 -0.86 7 2 145.66 9 3 26 0 InChI=1S/C16H12O10/c1-23-8(18)4-6-10-9-5(14(20)26-13(10)16(22)24-2)3-7(17)11(19)12(9)25-15(6)21/h3,13,17,19H,4H2,1-2H3/t13-/m0/s1 FFXNWXXYPHZXTP-ZDUSSCGKSA-N COC(=O)[C@H]1OC(=O)c2c3c1c(CC(=O)OC)c(=O)oc3c(c(c2)O)O NPC157817 n.a. CHEMBL448662 44573473 UNPD97323 NPC157817 C31H42O11 590.27 -2.1244 3.66 1.554 11 3 158.05 10 7 42 1 InChI=1S/C31H42O11/c1-15-8-24(34)31(37)27(39-15)41-21-10-18-4-5-20-19(29(18,14-32)11-22(21)42-31)6-7-28(3)26(17-9-25(35)38-13-17)23(40-16(2)33)12-30(20,28)36/h9,14-15,18-24,26-27,34,36-37H,4-8,10-13H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24+,26+,27+,28-,29-,30+,31+/m1/s1 BMPDNBQADRWROC-MVELXVHSSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)OC(=O)C)C)C NPC157898 n.a. CHEMBL3402768 UNPD111909 NPC157898 C23H24O10 460.14 -2.6514 2.89 1.759 7 5 162.98 14 3 33 0 InChI=1S/C23H24O10/c1-12(24)14-4-6-15(7-5-14)32-23-22(30)21(29)20(28)18(33-23)11-31-19(27)9-3-13-2-8-16(25)17(26)10-13/h2-10,18,20-23,25-26,28-30H,11H2,1H3/b9-3+/t18-,20-,21+,22-,23-/m1/s1 VOQFGNABAAEXTC-PZPWNCOQSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC157931 n.a. CHEMBL85826 378227 UNPD191144 NPC157931 C19H15N3O2 317.12 -0.8051 3 3.296 4 1 57.69 2 5 24 0 InChI=1S/C19H15N3O2/c1-24-11-6-7-16-14(10-11)12-8-9-22-18(17(12)20-16)21-15-5-3-2-4-13(15)19(22)23/h2-7,10,20H,8-9H2,1H3 JNHSRGXMKPJTEV-UHFFFAOYSA-N COc1ccc2c(c1)c1CCn3c(c1[nH]2)nc1c(c3=O)cccc1 NPC158020 n.a. CHEMBL411882 10887010 UNPD4543 NPC158020 C39H41NO11 699.27 -0.1775 4.43 8.719 12 0 153.62 19 6 51 3 InChI=1S/C39H41NO11/c1-22-20-28(48-36(45)27-18-13-19-40-21-27)31(49-34(43)25-14-9-7-10-15-25)38(6)33(50-35(44)26-16-11-8-12-17-26)30(46-23(2)41)29-32(47-24(3)42)39(22,38)51-37(29,4)5/h7-19,21-22,28-33H,20H2,1-6H3/t22-,28+,29-,30+,31+,32-,33+,38+,39-/m1/s1 BQVGZDYZYXCBOZ-IPGGTLSNSA-N CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)c1ccccc1)[C@H](C[C@H]3C)OC(=O)c1cccnc1)OC2(C)C NPC158148 n.a. CHEMBL516991 73620 ZINC000004097647 NPC158148 C17H19NO4 301.13 -1.1196 2.78 0.478 3 1 51.16 3 5 22 0 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16-,17-/m0/s1 YGPRSGKVLATIHT-SPOWBLRKSA-N CO[C@H]1C=C[C@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 NPC159916 n.a. CHEMBL3588937 UNPD220982 NPC159916 C17H22O5 306.15 0.3134 2.78 3.73 3 0 61.83 13 1 22 0 InChI=1S/C17H22O5/c1-5-12(2)17(19)22-15-9-8-14(11-16(15)20-4)7-6-10-21-13(3)18/h6-9,11-12H,5,10H2,1-4H3/b7-6+/t12-/m0/s1 OGNZVIKZDOKDLK-SYTKJHMZSA-N CC[C@@H](C(=O)Oc1ccc(cc1OC)/C=C/COC(=O)C)C NPC160138 n.a. CHEMBL469683 24970925 UNPD199143 NPC160138 C20H24O5 344.16 2.1661 3.11 1.938 5 1 72.83 3 3 25 0 InChI=1S/C20H24O5/c1-12-9-15-11-14(19(22)24-15)5-4-7-20(3,23)8-6-16-13(2)18(21)25-17(16)10-12/h4,7,10-11,15-17,23H,2,5-6,8-9H2,1,3H3/b7-4+,12-10+/t15-,16-,17+,20-/m1/s1 UAUBCCRPWFJTQA-OPOAMCISSA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@H]2CC[C@](/C=C/CC2=C[C@@H](C1)OC2=O)(C)O NPC1608 n.a. CHEMBL461610 637256 UNPD177113 NPC1608 C14H11NO5 273.06 -0.5604 2.34 1.107 1 0 62.95 4 4 20 0 InChI=1S/C14H11NO5/c1-16-11-7-3-4-18-14(7)15-8-5-9-12(20-6-19-9)13(17-2)10(8)11/h3-5H,6H2,1-2H3 GJMFVFKPADGXCP-UHFFFAOYSA-N COc1c2OCOc2cc2c1c(OC)c1c(n2)occ1 NPC162009 n.a. CHEMBL2375782 6451043 ZINC000085645943 484 NPC162009 C40H60O8 668.43 -1.0635 4.98 7.944 8 3 130.36 28 4 48 2 InChI=1S/C40H60O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h11-12,14-15,23-24,28,31-32,34,36,44-46H,7-10,13,16-22,25-26H2,1-6H3/b12-11-,15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1 YSXDURFMHDUCMP-BQXPDDNPSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O NPC162653 n.a. CHEMBL1921809 14313843 NPC162653 C20H15NO5 349.1 -0.818 3 2.624 2 1 60.39 2 6 26 0 InChI=1S/C20H15NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7,20,22H,8-9H2,1H3 YZRQUTZNTDAYPJ-UHFFFAOYSA-N OC1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 NPC162869 n.a. CHEMBL3397955 UNPD83477 NPC162869 C19H20O7 360.12 -1.101 2.78 1.047 1 1 83.45 10 3 26 0 InChI=1S/C19H20O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-8,13,21H,9H2,1-4H3/t13-/m0/s1 SGWLCEXRWADMOA-ZDUSSCGKSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(OC)c(c(c2O)OC)OC NPC16449 n.a. CHEMBL497816 44583439 UNPD180704 NPC16449 C27H46O3 418.34 0.4133 4.1 8.354 3 2 52.99 12 5 30 1 InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)19-9-10-20-22-21(12-13-25(19,20)4)26(5)14-11-18(28)15-27(26)24(30-27)23(22)29/h16-24,28-29H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22+,23-,24-,25-,26-,27-/m1/s1 NFSVGWISRPLYOZ-POKZUXAFSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)[C@@H]2[C@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C NPC164608 n.a. CHEMBL289601 3034401 ZINC000085648312 NPC164608 C41H50N6O9 770.36 -2.7015 4.32 3.988 12 3 186.39 15 4 56 1 InChI=1S/C41H50N6O9/c1-23-36(48)43-24(2)39(51)45(4)31(19-26-9-14-29(54-7)15-10-26)38(50)44-25(3)40(52)47(6)33-20-27-11-16-30(17-12-27)56-35-22-28(13-18-34(35)55-8)21-32(37(49)42-23)46(5)41(33)53/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,31+,32+,33+/m1/s1 MBQKTLYFUYNAPZ-FEZMQHRXSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)C)O)C)O)ccc3OC)O NPC166137 n.a. CHEMBL3309442 NA ZINC000014760230 NPC166137 C20H20O6 356.13 -0.7027 3 2.861 2 1 74.22 7 4 26 0 InChI=1S/C20H20O6/c1-23-18-8-12(2-4-16(18)21)6-14-10-24-20(22)15(14)7-13-3-5-17-19(9-13)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1 NFAAULYTGYCSKM-LSDHHAIUSA-N COc1cc(ccc1O)C[C@H]1COC(=O)[C@@H]1Cc1ccc2c(c1)OCO2 NPC166851 n.a. CHEMBL488110 10417809 UNPD33010 5248 NPC166851 C34H24O22 784.08 -7.049 2.78 -2.756 10 14 388.42 15 6 56 1 InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26+,28-,29+,30+/m1/s1 CHBITXAMNKHJCR-VGYCLGPVSA-N O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1[C@@H]1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@@H](O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O NPC167340 n.a. CHEMBL1774391 52951893 UNPD176211 NPC167340 C33H36O6 528.25 0.8397 4.43 5.989 5 0 86.11 9 7 39 1 InChI=1S/C33H36O6/c1-29(2)22-17-24(38-28(36)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)26(35)27-33(31,32)39-27/h6-10,12-14,16,18,21-22,24-25,27H,11,15,17H2,1-5H3/t21-,22+,24-,25-,27-,30-,31+,32+,33-/m1/s1 NHRKCWIDMHBOOY-CRMKCTJSSA-N O=C(c1ccccc1)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)[C@H]([C@@]3(CC2)C)c1ccoc1)C NPC167546 n.a. CHEMBL478754 317843 ZINC000001556419 30906 NPC167546 C20H21NO4 339.15 -0.0116 3.11 2.164 1 0 40.16 5 5 25 0 InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m1/s1 YJWBWQWUHVXPNC-CQSZACIVSA-N COc1cc2c(cc1OC)C[C@@H]1c3c2c2OCOc2cc3CCN1C NPC168710 n.a. CHEMBL3426681 ZINC000085744287 NPC168710 C15H16O5 276.1 1.3403 2.56 2.008 3 1 64.99 8 2 20 0 InChI=1S/C15H16O5/c1-9(2)13(20-17)8-11-12(18-3)6-4-10-5-7-14(16)19-15(10)11/h4-7,13,17H,1,8H2,2-3H3/t13-/m0/s1 FQGUIRNHNGZCNL-ZDUSSCGKSA-N OO[C@H](C(=C)C)Cc1c(OC)ccc2c1oc(=O)cc2 NPC169089 n.a. CHEMBL266625 65243 NPC169089 C20H24O10 424.14 -1.3181 2.56 0.146 10 3 148.82 8 6 30 0 InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 SQOJOAFXDQDRGF-UHFFFAOYSA-N O=C1OC2C(C1C)(O)C13C4(C2O)C(OC3=O)CC(C24C(O1)OC(=O)C2O)C(C)(C)C NPC170862 n.a. CHEMBL598600 46233563 UNPD138774 NPC170862 C23H34O4 374.25 0.9854 3.55 5.238 4 0 52.6 8 4 27 1 InChI=1S/C23H34O4/c1-14-16-7-8-18-21(3)10-6-11-22(4,20(25)26-5)17(21)9-12-23(18,13-16)19(14)27-15(2)24/h16-19H,1,6-13H2,2-5H3/t16-,17+,18+,19+,21-,22-,23-/m1/s1 QLTYOHMTRZEZPE-WJPQBGAJSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)[C@@H]3OC(=O)C)C NPC171850 n.a. CHEMBL1394721 261184 NPC171850 C8H13NO2 155.09 -1.3269 2.01 -0.565 3 1 32.7 2 2 11 0 InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3 MEGPURSNXMUDAE-UHFFFAOYSA-N CN1C2CC3CC1C(C2O)O3 NPC171905 n.a. CHEMBL27768 37783 24809 NPC171905 C28H40O8 504.27 -0.7685 3.66 1.643 8 3 130.36 18 4 36 0 InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 BQJRUJTZSGYBEZ-YVQNUNKESA-N CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)CCC)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO NPC17273 n.a. CHEMBL81925 151289 24076 NPC17273 C19H17N3O 303.14 -0.5403 3.11 3.89 4 1 39.34 1 5 23 0 InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3 TXDUTHBFYKGSAH-UHFFFAOYSA-N O=C1c2ccccc2N(C2N1CCc1c2[nH]c2c1cccc2)C NPC172998 n.a. CHEMBL2380787 73350425 ZINC000072320521 NPC172998 C20H22O6 358.14 1.7574 3 1.916 6 0 78.9 6 3 26 0 InChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6,8,14-15,17H,3-4,7,9H2,1-2,5H3/b10-6+/t14-,15-,17+,20-/m1/s1 BITFKDUCQOBZDL-KZSDYASMSA-N C/C=C(/C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(=C)C[C@@H]2[C@@H]1C(=C)C(=O)O2)\C NPC173609 n.a. CHEMBL513190 24970922 UNPD109863 NPC173609 C20H22O5 342.15 1.8349 3.11 1.592 5 0 69.67 1 3 25 0 InChI=1S/C20H22O5/c1-11-8-15-10-14(20(23)24-15)5-7-17(21)12(2)4-6-16-13(3)19(22)25-18(16)9-11/h9-10,15-16,18H,2-8H2,1H3/b11-9+/t15-,16-,18+/m0/s1 APHXKGJLXYAQHZ-XLJJWPCRSA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)C(=O)CCC2=C[C@H](C1)OC2=O NPC174367 n.a. CHEMBL506715 10818749 UNPD57656 NPC174367 C38H54O14 734.35 -1.7232 4.1 0.709 14 6 226.58 22 6 52 2 InChI=1S/C38H54O14/c1-17(2)11-19(42)12-20-28-23(50-32(20)47)14-38(16-40)21-7-8-25-35(4,22(21)13-26(43)37(28,38)6)10-9-27(49-18(3)41)36(25,5)34(48)52-33-31(46)30(45)29(44)24(15-39)51-33/h7,11,20,22-31,33,39-40,43-46H,8-10,12-16H2,1-6H3/t20-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31-,33+,35-,36+,37+,38+/m1/s1 IEDTUGIKHMRUCE-LEUIUVPSSA-N OC[C@H]1O[C@@H](OC(=O)[C@]2(C)[C@@H](CC[C@]3([C@H]2CC=C2[C@@H]3C[C@@H]([C@@]3([C@]2(CO)C[C@H]2[C@H]3[C@H](C(=O)O2)CC(=O)C=C(C)C)C)O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC174619 n.a. CHEMBL3233971 90670213 UNPD228268 NPC174619 C20H30O4 334.21 -0.9461 3.22 1.868 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-11-12-9-20(17(11)24)7-4-14-18(2,15(20)8-13(12)22)6-5-16(23)19(14,3)10-21/h12-16,21-23H,1,4-10H2,2-3H3/t12-,13+,14+,15+,16-,18-,19-,20-/m1/s1 YYNFNCPHITUVRP-OBUMVCGPSA-N OC[C@@]1(C)[C@H](O)CC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@@H]([C@H](C1)C(=C)C3=O)O)C NPC174758 n.a. CHEMBL504978 9881423 ZINC000014445203 13860 NPC174758 C15H10N2O2 250.07 -0.3255 2.67 2.154 3 0 44.12 2 4 19 0 InChI=1S/C15H10N2O2/c1-19-9-2-3-10-11-6-7-16-12-4-5-14(18)17(15(11)12)13(10)8-9/h2-8H,1H3 OWCRARVHWCCRAG-UHFFFAOYSA-N COc1ccc2c(c1)n1c(=O)ccc3c1c2ccn3 NPC175 n.a. CHEMBL500607 14241104 UNPD29174 NPC175 C35H58O9 622.41 -1.6205 4.32 4.434 9 6 149.07 17 7 44 1 InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27-,28-,31+,32-,33+,34-,35+/m0/s1 VXHVFDQYSSFKAR-MVRGBOKSSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)[C@@H](O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C NPC175793 n.a. CHEMBL450376 9918701 UNPD170165 NPC175793 C34H26O22 786.09 -6.5602 2.78 -0.957 10 13 377.42 19 6 56 1 InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)55-28-27-18(53-34(51)29(28)56-31(48)9-3-14(37)22(42)15(38)4-9)7-52-32(49)10-5-16(39)23(43)25(45)19(10)20-11(33(50)54-27)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34-/m1/s1 YKDNTEQLKGYZHT-JSAIFSMWSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O NPC175842 n.a. CHEMBL2062865 10002209 ZINC000084727651 NPC175842 C22H28O8 420.18 1.0659 3 2.318 8 1 108.36 12 3 30 0 InChI=1S/C22H28O8/c1-6-12(2)19(24)28-16-9-13(3)22(26)8-7-21(5,30-22)10-17-18(16)15(20(25)29-17)11-27-14(4)23/h6,10,13,16,26H,7-9,11H2,1-5H3/b12-6+,17-10+/t13-,16+,21-,22+/m1/s1 NPUVRWFJDAPMIA-BDPKFFACSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](/C=C/3\C1=C(COC(=O)C)C(=O)O3)(O2)C)\C NPC177480 n.a. CHEMBL419669 155725 ZINC000014721540 NPC177480 C23H22O8 426.13 -1.0121 3.11 1.07 2 2 103.68 8 5 31 0 InChI=1S/C23H22O8/c1-22(2)6-5-11-14(31-22)8-13(24)19-20(11)30-18-10-29-15-9-17(28-4)16(27-3)7-12(15)23(18,26)21(19)25/h5-9,18,24,26H,10H2,1-4H3/t18-,23-/m1/s1 OFLCPNIRDVOOEZ-WZONZLPQSA-N COc1cc2OC[C@@H]3[C@@](c2cc1OC)(O)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C NPC177518 n.a. CHEMBL1408113 115221 NPC177518 C20H24O9 408.14 -0.745 2.67 1.176 9 2 128.59 7 6 29 0 InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 FPUXKXIZEIDQKW-UHFFFAOYSA-N O=C1OC2C(C1C)(O)C13C4(C2)C(OC3=O)CC(C24C(O1)OC(=O)C2O)C(C)(C)C NPC177940 n.a. CHEMBL450532 25016917 UNPD199080 NPC177940 C33H38O9 578.25 -0.7811 4.1 7.88 9 2 128.59 16 5 42 1 InChI=1S/C33H38O9/c1-20(34)39-23-18-19-31(4,38)33-27(36)25(30(2,3)42-33)26(40-24(35)17-16-21-12-8-6-9-13-21)28(32(23,33)5)41-29(37)22-14-10-7-11-15-22/h6-17,23,25-28,36,38H,18-19H2,1-5H3/b17-16+/t23-,25+,26-,27+,28-,31-,32-,33-/m0/s1 KAPQKCUDPVRZEX-ZGIPRAPUSA-N O=C(O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C)/C=C/c1ccccc1 NPC178014 n.a. CHEMBL239047 363863 13274 NPC178014 C16H12O5 284.07 -1.4161 2.67 1.797 0 1 57.15 1 5 21 0 InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2 HUKSJTUUSUGIDC-UHFFFAOYSA-N Oc1ccc2c(c1)OCC1C2Oc2c1cc1c(c2)OCO1 NPC17938 n.a. CHEMBL3810102 70698151 ZINC000096023755 NPC17938 C33H38O9 578.25 -0.3661 4.1 1.399 9 2 136.43 13 8 42 0 InChI=1S/C33H38O9/c1-12(29(38)40-5)24-26-25-16(14-6-20(14)32(25,4)28(37)27(24)36)8-23-31(3)19-7-15(19)18(11-41-13(2)35)21(31)9-22-17(10-34)30(39)42-33(22,23)26/h14-15,18-21,23,26,28,34,37H,6-11H2,1-5H3/b24-12-/t14-,15-,18-,19-,20-,21+,23+,26+,28+,31+,32+,33+/m1/s1 UEHIWILSQZCXQY-LWKKLXHHSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@H]1COC(=O)C)CO)[C@@H]1[C@H]2C1)C)/C NPC180199 n.a. CHEMBL482613 469209 ZINC000006491271 NPC180199 C20H32O4 336.23 -0.5186 3.22 4.031 4 3 77.76 7 4 24 0 InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-,19+,20-/m1/s1 MRBLTWPEPGRXQN-WMUQSPHGSA-N OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C NPC180459 n.a. CHEMBL1703199 44202892 NPC180459 C42H68O13 780.47 -2.3562 4.65 3.954 13 8 207.99 21 8 55 2 InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23?,24?,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 KYWSCMDFVARMPN-CGVHUNJDSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC181924 n.a. CHEMBL2376815 73348814 ZINC000070451003 NPC181924 C29H32O10 540.2 -1.0214 3.55 1.867 10 3 144.28 12 7 39 0 InChI=1S/C29H32O10/c1-13(2)27-21(35-16(5)31)15(4)28-18-11-14(3)20(32)26(18,34)24(33)25(12-30)22(36-25)19(28)23(27)37-29(38-27,39-28)17-9-7-6-8-10-17/h6-11,15,18-19,21-24,30,33-34H,1,12H2,2-5H3/t15-,18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-/m1/s1 YUNIKDZHTDZEHX-DBRWXJJLSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)C)C)c1ccccc1 NPC182052 n.a. CHEMBL509803 7656034 UNPD55420 NPC182052 C37H40N2O6 608.29 -0.1345 4.65 5.579 2 1 72.86 9 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m1/s1 IIQSJHUEZBTSAT-FQLXRVMXSA-N COc1cc2CCN([C@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C NPC182266 n.a. CHEMBL3309438 70698302 UNPD9827 NPC182266 C36H50O10 642.34 -1.7949 4.32 4.998 10 3 144.28 22 6 46 1 InChI=1S/C36H50O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-33-44-30-26-29-32(20-37,43-29)31(40)34(41)25(19-22(4)27(34)39)36(26,46-33)23(5)28(42-24(6)38)35(30,45-33)21(2)3/h15-19,23,25-26,28-31,37,40-41H,2,7-14,20H2,1,3-6H3/b16-15+,18-17+/t23-,25-,26+,28-,29+,30-,31-,32+,33-,34-,35+,36+/m1/s1 ADIURPPZKNTYEV-SPLXPWGMSA-N CCCCCCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C NPC183122 n.a. CHEMBL452540 44561176 UNPD77395 NPC183122 C31H36O7 520.25 0.0632 4.1 8.582 7 0 88.13 13 5 38 1 InChI=1S/C31H36O7/c1-19-16-17-24(36-27(33)21-12-8-6-9-13-21)30(5)25(35-20(2)32)18-23-26(31(19,30)38-29(23,3)4)37-28(34)22-14-10-7-11-15-22/h6-15,19,23-26H,16-18H2,1-5H3/t19-,23-,24+,25+,26-,30+,31-/m1/s1 AVFCIYBLYDYRES-CRBFZXEMSA-N CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@]1(C)[C@H](CC[C@H]3C)OC(=O)c1ccccc1)OC2(C)C)OC(=O)c1ccccc1 NPC18433 n.a. CHEMBL1299408 15944764 NPC18433 C20H24O11 440.13 -2.0844 2.45 -1.095 11 4 169.05 9 6 31 1 InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11-,15-,17?,18?,19-,20?/m1/s1 AMOGMTLMADGEOQ-UDHFVGDGSA-N O=C1O[C@H]2[C@@]([C@@H]1C)(O)C13C4([C@H]2O)[C@H](OC3=O)[C@@H]([C@H](C24[C@@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O NPC184641 n.a. CHEMBL1426408 14992068 ZINC000013572655 NPC184641 C22H26O6 386.17 -0.0092 3.22 3.964 0 1 66.38 9 4 28 0 InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1 PDDXWOMYBJCSQB-NEPJUHHUSA-N COc1c(OC)c(OC)cc2c1c1c(C[C@H]([C@H](C2)C)C)cc2c(c1O)OCO2 NPC184684 n.a. CHEMBL518108 16728078 UNPD164412 8920 NPC184684 C22H26O6 386.17 -0.0092 3.22 3.964 0 1 66.38 9 4 28 0 InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m0/s1 PDDXWOMYBJCSQB-NWDGAFQWSA-N COc1c(OC)c(OC)cc2c1c1c(C[C@@H]([C@@H](C2)C)C)cc2c(c1O)OCO2 NPC184747 n.a. CHEMBL509571 11600035 UNPD137355 NPC184747 C38H46O11 678.3 0.1058 4.43 9.23 11 0 140.73 22 5 49 3 InChI=1S/C38H46O11/c1-22(2)18-31(41)44-21-37-30(48-35(43)27-16-12-9-13-17-27)20-28-32(45-24(4)39)38(37,49-36(28,6)7)23(3)19-29(33(37)46-25(5)40)47-34(42)26-14-10-8-11-15-26/h8-17,22-23,28-30,32-33H,18-21H2,1-7H3/t23-,28-,29+,30+,32-,33+,37-,38-/m1/s1 BLOHSDHMGDNCOV-UDJQVXKASA-N CC(CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)C)C NPC184928 n.a. CHEMBL2386333 71726170 UNPD213076 NPC184928 C28H40O7 488.28 0.6572 3.77 4.279 1 0 64.61 19 3 35 0 InChI=1S/C28H40O7/c1-15(2)14-35-24-17(4)16(3)11-18-12-20(29-5)25(31-7)27(33-9)22(18)23-19(24)13-21(30-6)26(32-8)28(23)34-10/h12-13,15-17,24H,11,14H2,1-10H3/t16-,17-,24+/m0/s1 VLURTMXFQXKLON-WOGXIUBCSA-N COc1cc2[C@H](OCC(C)C)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c(c(c3)OC)OC NPC186889 n.a. CHEMBL3103105 73891097 UNPD215466 NPC186889 C19H26O3 302.19 0.3301 3.22 2.947 2 1 38.69 6 2 22 0 InChI=1S/C19H26O3/c1-11-7-12-13(8-14(11)21-4)19-6-5-17(20)18(2,3)16(19)9-15(12)22-10-19/h7-8,15-17,20H,5-6,9-10H2,1-4H3/t15-,16-,17-,19-/m1/s1 BHVIIPQDFQUYBT-YWTNHNAXSA-N COc1cc2c(cc1C)[C@@H]1OC[C@@]32CC[C@H](C([C@H]3C1)(C)C)O NPC188104 n.a. CHEMBL443738 NA UNPD88456 NPC188104 C11H8N2O3S2 280 0.3703 1.9 0.763 4 2 136.32 4 3 18 0 InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/t7-/m1/s1 BJGNCJDXODQBOB-SSDOTTSWSA-N OC(=O)[C@H]1CSC(=N1)c1nc2c(s1)cc(cc2)O NPC189126 n.a. CHEMBL3235841 90670869 UNPD25062 NPC189126 C41H62O14 778.41 -3.1054 4.43 2.122 14 2 159.06 17 8 55 1 InChI=1S/C41H62O14/c1-20-36(43)29(45-6)16-34(49-20)54-37-21(2)50-32(15-28(37)42)55-38-22(3)51-33(17-30(38)46-7)52-25-12-13-40(4)24(14-25)9-10-26-27(40)11-8-23-18-47-41(5)35(23)31(19-48-41)53-39(26)44/h9,18,20-22,25-38,42-43H,8,10-17,19H2,1-7H3/t20-,21+,22+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-/m0/s1 UTQDRWSHVALSEO-VNVYXMEHSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C NPC189663 n.a. CHEMBL1164920 5321010 ZINC000012661785 31927 NPC189663 C20H28O6 364.19 -1.9745 3 0.248 6 4 107.22 6 3 26 0 InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 SDHTXBWLVGWJFT-XKCURVIJSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C NPC189782 n.a. CHEMBL282984 10000015 UNPD90104 NPC189782 C21H21NO6 383.14 -0.6712 3 1.39 4 1 86.58 7 4 28 0 InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23)/t15-/m0/s1 DCYAJVOKJAFSES-HNNXBMFYSA-N COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)OC)N=C(O)C)cc2c1OCO2 NPC190461 n.a. CHEMBL1412163 398788 ZINC000001092562 4922 NPC190461 C21H23NO4 353.16 0.1755 3.22 2.52 1 0 40.16 9 4 26 0 InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3 RZUHGAKUNBFQJS-UHFFFAOYSA-N COc1cc2c(cc1OC)cc1c3c2c(OC)c(OC)cc3CCN1C NPC190827 n.a. CHEMBL3357414 12112093 ZINC000038858659 NPC190827 C20H34O2 306.26 0.3632 3.44 6.525 2 2 40.46 6 4 22 1 InChI=1S/C20H34O2/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,21-22H,4-13H2,1-3H3/t14-,15-,16+,18-,19+,20-/m1/s1 LCYWCTWYVKIBSA-FUPFEQNASA-N OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C NPC191193 n.a. CHEMBL507766 10581238 4764 NPC191193 C45H47NO13 809.3 -1.6487 4.87 6.686 14 4 215.55 21 7 59 3 InChI=1S/C45H47NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33,35-36,38,48,50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,35+,36-,38-,43+,44-,45+/m0/s1 CJCYABFPESVRKC-QRTSWCPHSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)C(=O)C1=O)C)C)O NPC192334 n.a. CHEMBL3809007 70698149 UNPD199516 NPC192334 C40H44O14 748.27 -0.5795 4.32 -0.89 14 3 201.42 9 10 54 1 InChI=1S/C40H44O14/c1-16-8-9-50-26(41)6-7-27(42)51-14-18-19-12-24-35(3,20-10-23(20)38(24,48)15-52-31(16)43)25-13-37(47)22-11-21(22)36(4)30(37)29(39(19,25)53-33(18)45)28-17(2)32(44)54-40(28,49-5)34(36)46/h8,20-25,34,46-48H,6-7,9-15H2,1-5H3/b16-8+/t20-,21-,22+,23+,24-,25+,34-,35+,36+,37+,38+,39+,40+/m1/s1 NASSYBOEZYWDCR-CTCIEULHSA-N CO[C@]12OC(=O)C(=C1C1=C3[C@]([C@H]2O)(C)[C@@H]2C[C@@H]2[C@]3(C[C@@H]2[C@@]31OC(=O)C1=C3C[C@@H]3[C@]2(C)[C@@H]2C[C@@H]2[C@@]3(O)COC(=O)/C(=C/COC(=O)CCC(=O)OC1)/C)O)C NPC192768 n.a. CHEMBL1494954 12300156 ZINC000026817157 NPC192768 C19H21NO4 327.15 -0.8847 3 1.547 1 2 62.16 7 4 24 0 InChI=1S/C19H21NO4/c1-20-14-4-10-6-16(21)19(24-3)9-13(10)15(20)5-11-7-18(23-2)17(22)8-12(11)14/h6-9,14-15,21-22H,4-5H2,1-3H3/t14-,15-/m0/s1 JLYWCHLTLCGOMW-GJZGRUSLSA-N COc1cc2c(cc1O)C[C@@H]1N([C@H]2Cc2c1cc(c(c2)OC)O)C NPC192813 n.a. CHEMBL1081416 10067332 ZINC000049034160 10114 NPC192813 C19H24O7 364.15 -1.3358 2.78 -0.815 7 3 121.13 7 4 26 0 InChI=1S/C19H24O7/c1-6-5-8(20)15(23)18(3)9(6)11(21)16(24)19(4)10-7(2)13(26-17(10)25)12(22)14(18)19/h5,7,9-15,21-23H,1-4H3/t7-,9-,10-,11-,12+,13-,14-,15-,18+,19+/m1/s1 YDFWBQALFJSIRX-LYGXSPTJSA-N O=C1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@H](O)[C@@H]3OC(=O)[C@H]([C@@]1(C(=O)[C@@H]2O)C)[C@H]3C NPC195116 n.a. CHEMBL3613719 107793 ZINC000247647500 19138 NPC195116 C42H68O13 780.47 -2.3562 4.65 3.954 13 8 207.99 21 8 55 2 InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 KYWSCMDFVARMPN-LCSVLAELSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC195297 n.a. CHEMBL2337722 71717083 UNPD107237 NPC195297 C45H74O18 902.49 -4.6226 4.43 2.157 18 10 276.14 23 9 63 2 InChI=1S/C45H74O18/c1-18-8-11-45(56-17-18)19(2)30-27(63-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)58-42-39(62-40-35(53)33(51)31(49)20(3)57-40)37(55)38(29(16-47)60-42)61-41-36(54)34(52)32(50)28(15-46)59-41/h18-42,46-55H,6-17H2,1-5H3/t18-,19+,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 JAZQCVQBFDSLCR-FOCIPAOBSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC195647 n.a. CHEMBL521803 10459206 UNPD38647 NPC195647 C28H36O9 516.24 0.2295 3.55 5.546 9 0 114.43 16 4 37 1 InChI=1S/C28H36O9/c1-15-13-21(33-16(2)29)24(35-18(4)31)27(7)22(36-25(32)19-11-9-8-10-12-19)14-20-23(34-17(3)30)28(15,27)37-26(20,5)6/h8-12,15,20-24H,13-14H2,1-7H3/t15-,20-,21+,22+,23-,24+,27-,28-/m1/s1 BGJHHQRHKDDKIR-OKPVOZINSA-N CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)C)C(O2)(C)C NPC199965 n.a. CHEMBL598159 46233487 ZINC000005037510 NPC199965 C21H34O4 350.25 -0.2676 3.33 4.352 4 2 66.76 8 4 25 0 InChI=1S/C21H34O4/c1-18-8-4-9-19(2,17(23)25-3)15(18)7-10-20-11-14(5-6-16(18)20)21(24,12-20)13-22/h14-16,22,24H,4-13H2,1-3H3/t14-,15+,16+,18-,19-,20+,21+/m1/s1 CZYWWRRSTIZTFL-SJIZYOMUSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@@](C3)(O)CO)C NPC200836 n.a. CHEMBL504142 NA ZINC000006513306 NPC200836 C14H8N2O2 236.06 -0.734 2.56 1.635 3 1 55.12 1 4 18 0 InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,17H KXFAUPPCQVBDBN-UHFFFAOYSA-N Oc1cccc2c1c1ccnc3c1n2c(=O)cc3 NPC201820 n.a. CHEMBL7378 454258 UNPD140286 NPC201820 C22H24O5 368.16 0.6857 3.33 3.458 2 0 61.83 7 4 27 0 InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12H,6-7H2,1-5H3/t11-,12+/m0/s1 HQVBDUZROQMWRN-NWDGAFQWSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2C(=O)[C@H]([C@H](O1)C)C NPC202146 n.a. CHEMBL1592444 6432709 NPC202146 C15H26O 222.2 1.3573 3 5.176 1 1 20.23 5 3 16 1 InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10?,11?,12?,14-,15?/m0/s1 SVURIXNDRWRAFU-RVLYAHEQSA-N CC1CCC2C31CC[C@](C(C3)C2(C)C)(C)O NPC202768 n.a. CHEMBL1197637 160876 ZINC000006017816 6834 NPC202768 C20H18NO4 336.12 -1.583 3.11 2.896 0 0 40.8 4 5 25 0 InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 FPJQGFLUORYYPE-UHFFFAOYSA-N COc1cc2c(cc1OC)CC[n+]1c2cc2ccc3c(c2c1)OCO3 NPC203005 n.a. CHEMBL1651042 53319040 UNPD59672 NPC203005 C35H48N2O6 592.35 0.2279 4.43 5.523 8 2 104.12 15 7 43 1 InChI=1S/C35H48N2O6/c1-19(37(6)7)26-24(39)17-34(5)23-15-25(42-20(2)38)28-32(3)18-41-27(29(32)36-31(40)21-11-9-8-10-12-21)30-35(28,43-30)16-22(23)13-14-33(26,34)4/h8-13,19,23-30,39H,14-18H2,1-7H3,(H,36,40)/t19-,23+,24+,25-,26-,27-,28-,29-,30+,32-,33+,34-,35-/m0/s1 OMPGPMBHVLLRMF-FGCNPPJOSA-N CC(=O)O[C@H]1C[C@@H]2C(=CC[C@]3([C@@]2(C)C[C@H]([C@@H]3[C@@H](N(C)C)C)O)C)C[C@@]23[C@@H]1[C@]1(C)CO[C@H]([C@H]3O2)[C@@H]1N=C(c1ccccc1)O NPC203354 n.a. CHEMBL3792557 NA UNPD101109 NPC203354 C43H72O13 796.5 -1.8106 4.76 4.454 13 8 207.99 24 7 56 2 InChI=1S/C43H72O13/c1-21-29(47)34(56-36-32(50)31(49)30(48)25(19-44)54-36)33(51)37(53-21)55-28-11-12-40(6)26(39(28,4)5)10-13-41(7)35(40)24(52-9)16-22-23-17-38(2,3)14-15-43(23,20-45)27(46)18-42(22,41)8/h16,21,23-37,44-51H,10-15,17-20H2,1-9H3/t21-,23+,24-,25-,26+,27+,28+,29+,30-,31+,32-,33-,34+,35-,36+,37+,40+,41-,42-,43-/m1/s1 JVUSSFLOGJOFHV-BGYKETSFSA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C)O NPC204552 n.a. CHEMBL3120500 13936707 ZINC000095914215 NPC204552 C20H26O9 410.16 -2.6417 2.67 -0.59 9 5 153.75 8 5 29 0 InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-9,11-14,16,22-24,26-27H,5-6H2,1-3H3/t8-,9-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1 PKICXNXDFYYYGH-QWRBDCSPSA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@](O)(OC4)[C@@H]([C@@H]3C)O)O)O)C)O NPC205389 n.a. CHEMBL3814254 NA UNPD48402 NPC205389 C38H42O12 690.27 -0.2864 4.32 6.405 12 2 179.8 18 4 50 2 InChI=1S/C38H42O12/c1-21-18-19-36(5,6)32(43)28(41)30(49-35(45)26-16-12-9-13-17-26)22(2)29(48-34(44)25-14-10-8-11-15-25)27-33(47-23(3)39)37(7,46)20-38(27,31(21)42)50-24(4)40/h8-19,21,27-30,33,41,46H,2,20H2,1,3-7H3/b19-18+/t21-,27-,28+,29-,30-,33+,37+,38+/m0/s1 AFMHEYMQXCMVEC-QIJZGEMRSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)C(=C)[C@H](OC(=O)c3ccccc3)[C@@H](O)C(=O)C(/C=C/[C@@H](C(=O)[C@]2(C[C@@]1(C)O)OC(=O)C)C)(C)C NPC206001 n.a. CHEMBL3596684 NA ZINC000085636470 NPC206001 C17H24O5 308.16 0.366 2.78 1.177 5 1 72.83 10 2 22 0 InChI=1S/C17H24O5/c1-9(6-5-7-21-12(4)18)14-10(2)8-13-15(16(14)19)11(3)17(20)22-13/h9,13,15-16,19H,3,5-8H2,1-2,4H3/t9-,13+,15+,16+/m0/s1 QKUFZFLZBUSEHN-CZLJMHDISA-N CC(=O)OCCC[C@@H](C1=C(C)C[C@@H]2[C@H]([C@@H]1O)C(=C)C(=O)O2)C NPC207845 n.a. CHEMBL3581712 NA UNPD204823 NPC207845 C42H70O14 798.48 -1.5685 4.54 3.703 14 9 236.06 27 6 56 2 InChI=1S/C42H70O14/c1-19(2)22(43)11-15-42(9,56-37-34(51)32(49)30(47)25(55-37)18-53-36-33(50)31(48)29(46)20(3)54-36)21-10-13-41(8)28(21)23(44)16-27-39(6)17-24(45)35(52)38(4,5)26(39)12-14-40(27,41)7/h20-21,23-37,44-52H,1,10-18H2,2-9H3/t20-,21-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,39-,40+,41+,42-/m0/s1 DZHYECDDAAWKHM-VHFHZVDJSA-N C[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)CCC(=O)C(=C)C NPC208998 n.a. CHEMBL1080347 10883790 ZINC000049785214 NPC208998 C20H28O8 396.18 -1.9276 2.78 0.102 8 5 144.52 9 4 28 0 InChI=1S/C20H28O8/c1-7-5-10(21)15(24)18(3)9(7)6-11-19(4)14(18)13(23)12(22)8(2)20(19,27)16(25)17(26)28-11/h5,8-9,11-16,22-25,27H,6H2,1-4H3/t8-,9-,11+,12+,13-,14+,15+,16-,18-,19+,20-/m0/s1 NWNMAVFXIRDAPM-RELKVJPISA-N CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]1([C@@H]2[C@@H](O)[C@@H]([C@@H]3C)O)C)O)O)C)O NPC209666 n.a. CHEMBL600715 540327 NPC209666 C15H24O5 284.16 0.2487 2.56 2.815 5 1 57.15 4 3 20 0 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3 BJDCWCLMFKKGEE-UHFFFAOYSA-N OC1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3 NPC210005 n.a. CHEMBL1081240 15173195 ZINC000049034274 NPC210005 C19H22O6 346.14 -0.422 2.89 -0.607 6 2 100.9 6 4 25 0 InChI=1S/C19H22O6/c1-7-5-10(20)16(23)18(3)9(7)6-11(21)19(4)12-8(2)14(25-17(12)24)13(22)15(18)19/h5-6,8,12-16,22-23H,1-4H3/t8-,12-,13+,14-,15-,16-,18+,19+/m1/s1 PKCDREAJEQQORV-FMXIYLAGSA-N O=C1C=C(C)C2=CC(=O)[C@@]3([C@@H]([C@]2([C@@H]1O)C)[C@@H](O)[C@@H]1OC(=O)[C@H]3[C@H]1C)C NPC210048 n.a. CHEMBL1517104 10342974 19240 NPC210048 C25H24O7 436.15 0.3086 3.44 2.267 2 3 105.45 9 5 32 0 InChI=1S/C25H24O7/c1-13(2)7-10-24-22(28)20-19(12-17-15(21(20)27)8-9-23(3,4)30-17)32-25(24,29)16-6-5-14(26)11-18(16)31-24/h5-9,11-12,26-27,29H,10H2,1-4H3 GPSKVSZZHKDRDQ-UHFFFAOYSA-N CC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c1c(c2)OC(C=C1)(C)C)ccc(c3)O)C NPC210591 n.a. CHEMBL493022 44593483 UNPD190950 NPC210591 C33H38O7 546.26 0.4243 4.32 9.82 7 0 88.13 14 5 40 1 InChI=1S/C33H38O7/c1-21-16-18-26(37-22(2)34)32(5)27(38-30(36)24-14-10-7-11-15-24)20-25-29(33(21,32)40-31(25,3)4)39-28(35)19-17-23-12-8-6-9-13-23/h6-15,17,19,21,25-27,29H,16,18,20H2,1-5H3/b19-17+/t21-,25-,26+,27+,29-,32+,33-/m1/s1 HYPWFAUBYBMXNJ-DMRFDBRWSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)/C=C/c1ccccc1)C(O2)(C)C)C NPC212799 n.a. CHEMBL1082369 46871720 UNPD145203 NPC212799 C25H35NO2 381.27 0.2279 3.88 6.454 3 1 40.54 7 5 28 1 InChI=1S/C25H35NO2/c1-15(27)26-17-9-7-6-8-16(17)22-18(26)14-20-24(4)13-11-21(28)23(2,3)19(24)10-12-25(20,22)5/h6-9,18-22,28H,10-14H2,1-5H3/t18-,19-,20-,21+,22-,24-,25+/m0/s1 OGSHVAKUSGJWTH-FQBMDWTRSA-N CC(=O)N1[C@H]2C[C@@H]3[C@@]([C@H]2c2c1cccc2)(C)CC[C@@H]1[C@]3(C)CC[C@H](C1(C)C)O NPC214125 n.a. CHEMBL1085045 670971 ZINC000000031963 NPC214125 C12H16N2O 204.13 -0.6522 2.45 -0.012 3 0 23.55 1 3 15 0 InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/t9-,10+/m0/s1 CULUKMPMGVXCEI-VHSXEESVSA-N CN1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1 NPC215029 n.a. CHEMBL597155 46233508 ZINC000045356348 NPC215029 C21H32O4 348.23 -0.3133 3.33 2.889 4 2 66.76 8 4 25 0 InChI=1S/C21H32O4/c1-18-8-4-9-19(2,17(23)25-3)15(18)7-10-20-11-14(5-6-16(18)20)21(24,12-20)13-22/h6,14-15,22,24H,4-5,7-13H2,1-3H3/t14-,15+,18-,19-,20+,21+/m1/s1 UBEILRHMVIGONT-CAZMEZRKSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13C2=CC[C@H](C1)[C@@](C3)(O)CO)C NPC215364 n.a. CHEMBL512307 24970923 UNPD4486 NPC215364 C20H24O6 360.16 2.5826 3 1.988 6 1 82.06 4 3 26 0 InChI=1S/C20H24O6/c1-12-9-15-11-14(19(22)24-15)5-4-7-20(3,26-23)8-6-16-13(2)18(21)25-17(16)10-12/h4,7,10-11,15-17,23H,2,5-6,8-9H2,1,3H3/b7-4+,12-10+/t15-,16-,17+,20-/m1/s1 WSXLFQQZQWNCIS-OPOAMCISSA-N OO[C@]1(C)/C=C/CC2=C[C@H](OC2=O)C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C NPC215892 n.a. CHEMBL500852 14355298 ZINC000094303279 NPC215892 C45H49NO13 811.32 -2.0023 4.87 6.325 14 5 218.71 22 7 59 3 InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30+,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 TYLVGQKNNUHXIP-DIYBZAJCSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O NPC215893 n.a. CHEMBL3358080 71722009 ZINC000205876878 NPC215893 C20H30O3 318.22 0.1776 3.33 4.505 3 2 57.53 6 4 23 0 InChI=1S/C20H30O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11,13,15-16,21H,3-10,12H2,1-2H3,(H,22,23)/t13-,15+,16+,18-,19-,20+/m1/s1 XEQHVCXFKPCQNM-PMHNSBFUSA-N OCC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C NPC216221 n.a. CHEMBL2419312 73355237 UNPD221544 NPC216221 C23H20N4OS 400.14 1.4853 3.33 4.194 5 2 98.64 7 5 29 0 InChI=1S/C23H20N4OS/c1-3-13(2)23(28)25-11-9-16-19-18-15(14-6-4-5-7-17(14)27-19)8-10-24-20(18)21-22(16)29-12-26-21/h3-8,10,12,27H,9,11H2,1-2H3,(H,25,28)/b13-3+ XXJNWQJWTGMXFZ-QLKAYGNNSA-N C/C=C(/C(=NCCc1c2scnc2c2c3c1[nH]c1ccccc1c3ccn2)O)\C NPC218123 n.a. CHEMBL3233979 25208914 UNPD75414 NPC218123 C22H32O6 392.22 -1.0745 3.22 2.524 6 3 104.06 9 4 28 0 InChI=1S/C22H32O6/c1-10-14-15(24)16(25)17-21(5)8-6-7-20(3,4)12(21)9-13(28-11(2)23)22(17,18(10)26)19(14)27/h12-17,19,24-25,27H,1,6-9H2,2-5H3/t12-,13-,14-,15-,16+,17+,19-,21-,22-/m1/s1 RMMOXMPERYSBTK-ZNOXZNBMSA-N CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2([C@H]2[C@@]31[C@H](O)[C@H](C(=C)C3=O)[C@H]([C@@H]2O)O)C NPC218300 n.a. CHEMBL334946 455252 UNPD32206 NPC218300 C25H22O5 402.15 0.86 3.66 5.593 2 0 61.83 5 5 30 1 InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14-/m1/s1 YRHQANFINIANSK-ZIAGYGMSSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2C(=O)[C@@H]1C)oc(=O)cc3c1ccccc1)(C)C NPC220216 n.a. CHEMBL245979 5460449 ZINC000028900087 NPC220216 C26H38O7 462.26 0.9736 3.55 2.971 7 1 99.13 14 3 33 0 InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 RAKDXBHPGCOTQG-SFPMZPPXSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)O)C1(C)C)C)C NPC220577 n.a. CHEMBL563561 23259949 UNPD181216 NPC220577 C23H26O7 414.17 -0.0243 3.22 2.562 1 0 72.45 10 4 30 0 InChI=1S/C23H26O7/c1-11-7-13-8-15(25-3)20(26-4)22(27-5)17(13)18-14(19(24)12(11)2)9-16-21(23(18)28-6)30-10-29-16/h8-9,11-12H,7,10H2,1-6H3/t11-,12-/m0/s1 SODNIZGPTDJTHN-RYUDHWBXSA-N COc1cc2C[C@H](C)[C@H](C)C(=O)c3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 NPC220757 n.a. CHEMBL3809357 71591590 ZINC000096023869 NPC220757 C36H42O10 634.28 0.5386 4.32 1.064 10 3 156.66 16 8 46 0 InChI=1S/C36H42O10/c1-7-14(2)30(40)45-13-35(43)22-10-21(22)33(4)23(35)11-20-18(12-37)32(42)46-36(20)24(33)9-17-16-8-19(16)34(5)26(17)27(36)25(28(38)29(34)39)15(3)31(41)44-6/h7,16,19,21-24,27,29,37,39,43H,8-13H2,1-6H3/b14-7+,25-15-/t16-,19-,21-,22+,23-,24+,27+,29+,33+,34+,35+,36+/m1/s1 KDKIOCIPCJDWMT-ADSFGAOYSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@@]1(O)COC(=O)/C(=C/C)/C)CO)[C@@H]1[C@H]2C1)C)/C NPC22079 n.a. CHEMBL295234 NA UNPD139004 NPC22079 C12H12N2 184.1 -0.4731 2.56 2.385 2 1 28.15 1 3 14 0 InChI=1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7H2,1H3 CWOYLIJQLSNRRN-UHFFFAOYSA-N CC1=NCCc2c1[nH]c1c2cccc1 NPC220974 n.a. CHEMBL503000 10674014 UNPD164834 NPC220974 C32H44O7 540.31 1.845 4.21 5.443 7 1 106.97 14 5 39 1 InChI=1S/C32H44O7/c1-17(2)14-19(34)15-20-26-23(39-27(20)35)16-31(6)22-8-9-24-29(4,21(22)10-13-30(26,31)5)12-11-25(38-18(3)33)32(24,7)28(36)37/h8,14,20-21,23-26H,9-13,15-16H2,1-7H3,(H,36,37)/t20-,21+,23+,24-,25-,26-,29-,30+,31-,32+/m1/s1 FILHRDIXAYLUHH-XTURJDPMSA-N CC(=O)O[C@@H]1CC[C@]2([C@H]([C@]1(C)C(=O)O)CC=C1[C@@H]2CC[C@@]2([C@]1(C)C[C@H]1[C@H]2[C@@H](CC(=O)C=C(C)C)C(=O)O1)C)C NPC22133 n.a. CHEMBL523455 21626061 UNPD53258 NPC22133 C29H46O2 426.35 1.3998 4.43 9.978 2 1 37.3 11 5 31 1 InChI=1S/C29H46O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-24,31H,8,10-18H2,1-6H3/b9-7+/t19-,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1 WNTCMDLOMSFFPE-GXBJFGSMSA-N CC(=O)/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C NPC222661 n.a. CHEMBL492604 275968 ZINC000049881656 NPC222661 C36H38N2O6 594.27 -0.543 4.54 5.06 2 2 83.86 8 6 44 1 InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1 XGEAUXVPBXUBKN-IZLXSDGUSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1O)OC)C NPC223386 n.a. CHEMBL2111688 UNPD64765 NPC223386 C7H15NO5 193.1 -2.9507 1.57 -1.172 6 6 113.18 7 1 13 1 InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1 CLVUFWXGNIFGNC-BNWJMWRWSA-N OC[C@H]1N[C@H](CO)[C@H]([C@H]([C@H]1O)O)O NPC223413 n.a. CHEMBL3809642 16078250 NPC223413 C33H38O7 546.26 1.9251 4.32 2.099 4 2 102.29 14 4 40 0 InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+/t19-,23?,32+,33-/m0/s1 UWZMGTSPGQXAAP-VHRVKJKHSA-N OC/C(=C/C[C@@]12OC(C3[C@@]42Oc2c(C(=O)C4=C[C@H](C1=O)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C NPC223912 n.a. CHEMBL3103106 73891098 UNPD217572 NPC223912 C19H26O3 302.19 0.5133 3.22 4.032 2 1 38.69 6 2 22 0 InChI=1S/C19H26O3/c1-12-9-13-5-6-16-17(2,3)19(20)8-7-18(16,11-22-19)14(13)10-15(12)21-4/h9-10,16,20H,5-8,11H2,1-4H3/t16-,18-,19-/m1/s1 PYLNROBOSMWNRP-BHIYHBOVSA-N COc1cc2c(cc1C)CC[C@H]1[C@]32CC[C@@](OC3)(C1(C)C)O NPC224491 n.a. CHEMBL3577079 UNPD220625 NPC224491 C34H36O7 556.25 1.804 4.43 7.887 7 1 99.13 13 5 41 1 InChI=1S/C34H36O7/c1-22-12-11-17-26-32(2,19-18-23-20-27(35)39-21-23)34(4,38)29(41-31(37)25-15-9-6-10-16-25)28(33(22,26)3)40-30(36)24-13-7-5-8-14-24/h5-10,12-16,18-20,26,28-29,38H,11,17,21H2,1-4H3/b19-18+/t26-,28+,29+,32-,33+,34+/m1/s1 KFCDYFIEEUOHGO-BIBCMZCLSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C NPC224921 n.a. CHEMBL384120 44334030 UNPD11916 NPC224921 C56H42O12 906.27 -5.5386 6.3 8.118 0 10 220.76 15 12 68 2 InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53-,54-,55+,56+/m1/s1 YQQUILZPDYJDQJ-KGDQSQJYSA-N Oc1ccc(cc1)[C@H]1[C@H]([C@H]2[C@H](c3ccc(cc3)O)c3c(O)cc(cc3[C@@H]3c4c2cc(O)cc4O[C@H]3c2ccc(cc2)O)O)c2cc(O)cc3c2[C@@H](c2c1c(O)cc(c2)O)[C@@H](O3)c1ccc(cc1)O NPC225283 n.a. CHEMBL2062863 70690654 ZINC000103008059 NPC225283 C15H20O6 296.13 -1.0361 2.45 0.27 6 3 96.22 6 3 21 0 InChI=1S/C15H20O6/c1-8-5-10(17)12-9(7-16)13(18)20-11(12)6-14(2)3-4-15(8,19)21-14/h6,8,10,16-17,19H,3-5,7H2,1-2H3/b11-6+/t8-,10+,14-,15+/m1/s1 HGVUPZFNJFDVQM-HEQUYQGPSA-N OCC1=C2[C@@H](O)C[C@@H](C)[C@]3(O[C@](/C=C\2/OC1=O)(C)CC3)O NPC225515 n.a. CHEMBL242491 NA ZINC000033368634 NPC225515 C20H26O3 314.19 1.3205 3.33 5.4 3 1 54.37 7 3 23 1 InChI=1S/C20H26O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h7-8,11,13,22H,6,9-10H2,1-5H3/t13-,20-/m0/s1 UAZRHHCHUYOJQV-RBZFPXEDSA-N O=C1C(=C(C(C)C)C(=O)C2=C1[C@@]1(C)CCCC([C@@H]1C=C2)(C)C)O NPC225597 n.a. CHEMBL512669 44559503 9945 NPC225597 C17H19NO5 317.13 -1.4593 2.67 -0.057 4 2 71.39 4 5 23 0 InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14-,15+,16?,17+/m0/s1 ZSTPNQLNQBRLQF-KTZSIVBYSA-N CO[C@H]1C=C[C@@]23[C@H](C1)N(C[C@H]2O)C(c1c3cc2OCOc2c1)O NPC22571 n.a. CHEMBL2375487 71712508 UNPD229773 NPC22571 C37H46O8 618.32 0.687 4.65 6.138 8 3 130.36 20 5 45 2 InChI=1S/C37H46O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h7-8,10-14,16-17,19-20,24,27-28,30,32,38,42-43H,6,9,15,18,21-22H2,1-5H3/b8-7-,11-10-/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1 HCPYBGDUUHWAPM-SKMAVYCASA-N CC/C=C\C/C=C\CCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O NPC228980 n.a. CHEMBL1908847 644020 ZINC000001408502 20117 NPC228980 C15H26N2 234.21 -2.3058 2.89 2.12 2 0 6.48 0 4 17 0 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 SLRCCWJSBJZJBV-ZQDZILKHSA-N C1CC[C@@H]2N(C1)C[C@@H]1C[C@H]2CN2[C@@H]1CCCC2 NPC229128 n.a. CHEMBL3426660 UNPD81896 NPC229128 C16H18O5 290.12 1.3444 2.67 2.102 2 0 61.83 9 2 21 0 InChI=1S/C16H18O5/c1-16(2,9-17)8-11-13(20-4)7-12(19-3)10-5-6-14(18)21-15(10)11/h5-7,9H,8H2,1-4H3 LSRWIDNPKXLEGE-UHFFFAOYSA-N O=CC(Cc1c(OC)cc(c2c1oc(=O)cc2)OC)(C)C NPC229632 n.a. CHEMBL3421660 UNPD6971 NPC229632 C25H26O6 422.17 1.8034 3.55 3.559 1 1 74.22 11 4 31 0 InChI=1S/C25H26O6/c1-13(2)7-8-15-20-17(12-19(28-5)24(15)29-6)30-18-11-16-14(9-10-25(3,4)31-16)22(26)21(18)23(20)27/h7,9-12,26H,8H2,1-6H3 XMZHFNRJGBRHGV-UHFFFAOYSA-N COc1cc2oc3cc4OC(C)(C)C=Cc4c(c3c(=O)c2c(c1OC)CC=C(C)C)O NPC230098 n.a. CHEMBL1922157 54764247 UNPD160928 NPC230098 C32H47NO5 525.35 -4.4051 4.32 8.164 4 1 68.23 18 5 38 2 InChI=1S/C32H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(35)38-32-26(34)18-23-16-17-33-21-24-19-27-28(37-22-36-27)20-25(24)30(32)31(23)33/h18-20,26,30-32,34H,2-17,21-22H2,1H3/t26-,30-,31+,32+/m0/s1 ISEQNYHFMBKSNB-HOXVFRLBSA-N CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 NPC2314 n.a. CHEMBL1556795 12313750 ZINC000031357288 16118 NPC2314 C20H21NO5 355.14 -0.6754 3 1.445 2 1 60.39 5 5 26 0 InChI=1S/C20H21NO5/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22/h3-4,7-8,18-19,22H,5-6,9-10H2,1-2H3/t18-,19-/m1/s1 FLSSXYPKPLFNLK-RTBURBONSA-N COc1c(OC)ccc2c1CN1CCc3c([C@@H]1[C@@H]2O)cc1c(c3)OCO1 NPC231774 n.a. CHEMBL1089642 NA ZINC000015115150 NPC231774 C15H14O4 258.09 0.5986 2.67 2.546 3 2 74.6 6 2 19 0 InChI=1S/C15H14O4/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,16,19H,7H2,1-2H3 XOFJIZXNAOYRAW-UHFFFAOYSA-N CC(=CCC1=C(O)C(=O)c2c(C1=O)c(O)ccc2)C NPC232564 n.a. CHEMBL521034 10092398 UNPD189155 NPC232564 C24H32O5 400.22 -0.0585 3.55 3.918 5 1 71.59 4 7 29 0 InChI=1S/C24H32O5/c1-21-8-5-14(25)11-13(21)3-4-16-15(21)6-9-22(2)17(12-18-24(16,22)28-18)23-10-7-19(26)27-20(23)29-23/h7,10,13-18,20,25H,3-6,8-9,11-12H2,1-2H3/t13-,14+,15+,16-,17+,18-,20+,21+,22-,23-,24-/m1/s1 JZDMFDWKCWMAMI-LXXIVLROSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2[C@@]12C=CC(=O)O[C@H]2O1)C)C NPC232583 n.a. CHEMBL3813747 442050 UNPD3797 29953 NPC232583 C38H42O14 722.26 -1.5822 4.1 4.549 14 3 212.56 19 5 52 1 InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,35-,37-,38+/m0/s1 JFOILMZFESGPDU-GXRLDEOZSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)C(=C)[C@H](OC(=O)c3ccccc3)[C@@H](O)C(=O)C([C@H]3[C@H]([C@@H](C(=O)[C@]2([C@H]([C@@]1(C)O)O)OC(=O)C)C)O3)(C)C NPC232924 n.a. CHEMBL483825 119204 UNPD101073 NPC232924 C18H17NO2 279.13 0.092 3.11 3.896 1 0 21.7 1 5 21 0 InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1 JCTYWRARKVGOBK-CQSZACIVSA-N CN1CCc2c3[C@H]1Cc1ccccc1c3c1c(c2)OCO1 NPC233029 n.a. CHEMBL165903 421259 4276 NPC233029 C19H17NO4 323.12 -0.4659 3 2.439 1 0 40.16 1 6 24 0 InChI=1S/C19H17NO4/c1-20-14-2-10-4-16-18(23-8-21-16)6-12(10)15(20)3-11-5-17-19(7-13(11)14)24-9-22-17/h4-7,14-15H,2-3,8-9H2,1H3 PGINMPJZCWDQNT-UHFFFAOYSA-N CN1C2Cc3c(C1Cc1c2cc2OCOc2c1)cc1c(c3)OCO1 NPC233581 n.a. CHEMBL2375490 71712661 UNPD215016 NPC233581 C35H46O10 626.31 -2.4058 4.21 5.499 10 4 159.82 22 5 45 2 InChI=1S/C35H46O10/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(45-42)23(19-36)18-33(40)24(17-20(2)29(33)38)34(26,41)21(3)30(35)43-31(39)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,40-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-,34+,35-/m1/s1 JEJIRRUCWWRJQY-PUZDGFOXSA-N CCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)[C@@H](OO)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O NPC23387 n.a. CHEMBL3235617 441812 ZINC000004097793 NPC23387 C26H30O8 470.19 -0.0535 3.44 1.449 7 1 115.57 7 6 34 0 InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3/t14-,15-,18+,19-,20+,23-,24-,25+,26+/m0/s1 OZGKITZRRFNYRV-CHALWBKJSA-N O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2[C@@H](O)C[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C NPC233910 n.a. CHEMBL13030 5184 NPC233910 C17H21NO4 303.15 -1.5511 2.78 2.496 5 1 62.3 7 4 22 0 InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 STECJAGHUSJQJN-UHFFFAOYSA-N OCC(c1ccccc1)C(=O)OC1CC2N(C(C1)C1C2O1)C NPC234078 n.a. CHEMBL3559488 88100948;73391 ZINC000005752353 NPC234078 C21H20N2O3 349.16 -2.0879 3.22 3.49 4 1 54.6 4 5 26 0 InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1 WYTGDNHDOZPMIW-VBNZEHGJSA-O COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1Cc1n(C2)ccc2=c3c(=[NH+]c12)cccc3)C NPC236585 n.a. CHEMBL483515 24899919 UNPD161166 NPC236585 C24H32O8 448.21 -0.8132 3.22 2.012 8 1 116.2 10 4 32 0 InChI=1S/C24H32O8/c1-13-16-5-6-17-23(9-16,20(13)28)21(29)31-12-24(17)18(10-30-14(2)26)22(4,11-25)8-7-19(24)32-15(3)27/h16-19,25H,1,5-12H2,2-4H3/t16-,17-,18-,19+,22+,23+,24+/m1/s1 WUJRTWPLVYPKCG-QITKAHHGSA-N OC[C@]1(C)CC[C@@H]([C@@]2([C@@H]1COC(=O)C)COC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)OC(=O)C NPC237044 n.a. CHEMBL251077 443672 ZINC000053021570 460 NPC237044 C18H19NO5 329.13 -0.7373 2.78 0.514 4 1 68.23 4 5 24 0 InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1 BIGUPJIJZYZJMV-VIBAHUMZSA-N CC(=O)O[C@@H]1[C@@H](O)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 NPC237259 n.a. CHEMBL463701 44566526 ZINC000044387726 NPC237259 C30H40O7 512.28 -0.0602 3.99 3.997 6 1 95.2 12 6 37 0 InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24-,25-,26+,27-,28+,29-,30-/m0/s1 WGBLBVXSYGYVPN-DBWCOQHTSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4ccoc4)[C@]1(C)[C@@H]([C@H]3OC2)O)C)C NPC237901 n.a. CHEMBL22969 241903 ZINC000085555528 32899 NPC237901 C46H58N4O9 810.42 -1.9554 5.09 4.011 12 3 154.1 19 9 59 1 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 JXLYSJRDGCGARV-XQKSVPLYSA-N COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 NPC238530 n.a. CHEMBL2314732 12313091 UNPD166788 NPC238530 C19H19NO4 325.13 -0.5108 3 1.956 1 1 51.16 3 5 24 0 InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 PQECCKIOFCWGRJ-HNNXBMFYSA-N COc1ccc2c(c1O)CN1[C@@H](C2)c2cc3OCOc3cc2CC1 NPC239954 n.a. CHEMBL1594741 NA ZINC000013482852 NPC239954 C15H10N2O3 266.07 -1.2287 2.56 3.064 5 1 64.35 3 4 20 0 InChI=1S/C15H10N2O3/c1-20-14-11-12-9(6-7-16-11)8-4-2-3-5-10(8)17(12)15(19)13(14)18/h2-7,18H,1H3 PGFKZUOYIFDMQJ-UHFFFAOYSA-N COc1c(O)c(=O)n2c3c1nccc3c1c2cccc1 NPC24014 n.a. CHEMBL522636 3001696 ZINC000033488062 NPC24014 C20H32O3 320.24 -0.4712 3.33 4.445 3 2 57.53 6 4 23 0 InChI=1S/C20H32O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h12,14-16,22-23H,3-11,13H2,1-2H3/t14-,15-,16+,17+,18-,19+,20-/m1/s1 ACIODAKBJVREKJ-KSLKBLKXSA-N OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(C=O)CCC1)C NPC240279 n.a. CHEMBL2386336 5317812 UNPD65807 NPC240279 C23H30O7 418.2 -0.2492 3.22 1.861 1 2 86.61 14 3 30 0 InChI=1S/C23H30O7/c1-12-8-13-9-15(24)19(27-4)21(29-6)17(13)18-14(11-23(12,2)25)10-16(26-3)20(28-5)22(18)30-7/h9-10,12,24-25H,8,11H2,1-7H3/t12-,23-/m0/s1 LZUYISWUVHJQPR-MYODQAERSA-N COc1cc2C[C@](C)(O)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c(c(c3)O)OC NPC240509 n.a. CHEMBL3358843 10384773 ZINC000089456063 10814 NPC240509 C20H22O7 374.14 -1.2546 2.89 -1.445 7 1 101.19 5 7 27 0 InChI=1S/C20H22O7/c1-8(2)18-12(26-18)13-20(27-13)16(3)5-4-9-10(7-24-14(9)21)17(16,23)6-11-19(20,25-11)15(18)22/h8,11-13,23H,4-7H2,1-3H3/t11-,12-,13-,16-,17+,18-,19+,20+/m0/s1 SVWZPKRMGJFEFO-COQXYOOISA-N O=C1OCC2=C1CC[C@]1([C@@]2(O)C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1(C3=O)C(C)C)O2)C NPC241085 n.a. CHEMBL225922 5270670 ZINC000028646776 NPC241085 C30H52O3 460.39 0.8209 4.43 9.572 3 3 60.69 15 5 33 1 InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24-,27-,28+,29-,30+/m1/s1 BKRIPHYESIGPJC-LEDYUWLESA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC[C@H](C(O)(C)C)O NPC24232 n.a. CHEMBL364132 10264769 ZINC000014613265 NPC24232 C17H12O3 264.08 1.0388 3 4.772 1 0 39.44 2 4 20 0 InChI=1S/C17H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)20-17(18)14-10(2)8-19-16(13)14/h3-8H,1-2H3 LGZUUBFLEYOEEX-UHFFFAOYSA-N Cc1cccc2c1ccc1c2oc(=O)c2c1occ2C NPC242662 n.a. CHEMBL302324 155831 ZINC000094303247 NPC242662 C45H49NO13 811.32 -2.0023 4.87 6.325 14 5 218.71 22 7 59 3 InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 TYLVGQKNNUHXIP-MHHARFCSSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O NPC242877 n.a. CHEMBL2062868 70692803 ZINC000084654636 NPC242877 C23H30O8 434.19 1.4744 3.11 2.837 8 0 97.36 13 3 31 0 InChI=1S/C23H30O8/c1-7-13(2)20(25)29-17-10-14(3)23(27-6)9-8-22(5,31-23)11-18-19(17)16(21(26)30-18)12-28-15(4)24/h7,11,14,17H,8-10,12H2,1-6H3/b13-7+,18-11+/t14-,17+,22-,23+/m1/s1 CIBBPLMBWXKCDP-RRPNGBMBSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](C)[C@]2(OC)CC[C@](/C=C/3\C1=C(COC(=O)C)C(=O)O3)(O2)C)\C NPC243454 n.a. CHEMBL450175 9960485 UNPD114509 15755 NPC243454 C37H40N2O6 608.29 -0.2619 4.65 5.859 2 1 70.65 9 6 45 1 InChI=1S/C37H40N2O6/c1-39-15-13-24-19-31(41-3)33-21-27(24)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-35-25(12-14-38-28)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,38H,12-17H2,1-5H3/t28-,29+/m1/s1 BIQLCSCFEQRHME-WDYNHAJCSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3NCC2)ccc4OC)cc1)C NPC243469 n.a. CHEMBL3357413 13816761 ZINC000034161446 NPC243469 C20H34O2 306.26 0.3632 3.44 6.525 2 2 40.46 6 4 22 1 InChI=1S/C20H34O2/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,21-22H,4-13H2,1-3H3/t14-,15-,16+,18-,19+,20+/m1/s1 LCYWCTWYVKIBSA-URTLRTLISA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C NPC243930 n.a. CHEMBL3325486 UNPD197532 NPC243930 C23H24O11 476.13 -3.2747 2.78 0.534 6 5 164.37 13 4 34 0 InChI=1S/C23H24O11/c1-30-14-4-3-10(5-16(14)31-2)15-8-13(26)19-12(25)6-11(7-17(19)33-15)32-23-22(29)21(28)20(27)18(9-24)34-23/h3-8,18,20-25,27-29H,9H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1 URUMYDGZBWVMMP-DODNOZFWSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC244256 n.a. CHEMBL1433686 589870 7899 NPC244256 C12H14N2O2 218.11 -1.4714 2.34 -0.459 4 0 40.62 1 3 16 0 InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2 PCYQRXYBKKZUSR-UHFFFAOYSA-N O=CN1CC2CC(C1)c1n(C2)c(=O)ccc1 NPC244385 n.a. CHEMBL3357164 UNPD62462 NPC244385 C30H52O3 460.39 2.2077 4.43 8.054 3 3 60.69 15 4 33 1 InChI=1S/C30H52O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)25(20)21(31)16-23-28(6)14-13-24(33)27(4,5)26(28)22(32)17-30(23,29)8/h10,19-26,31-33H,9,11-17H2,1-8H3/t19-,20-,21-,22+,23-,24+,25+,26+,28-,29-,30-/m1/s1 BBEUDPAEKGPXDG-GDOFUNGGSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O)C)C)C NPC244427 n.a. CHEMBL374724 NA UNPD165325 NPC244427 C14H12O3 228.08 0.7377 2.67 3.538 3 1 54.37 4 2 17 0 InChI=1S/C14H12O3/c1-8(2)7-11-12(15)9-5-3-4-6-10(9)13(16)14(11)17/h3-7,17H,1-2H3 HXRBQSOSCSKMTM-UHFFFAOYSA-N CC(=CC1=C(O)C(=O)c2c(C1=O)cccc2)C NPC245741 n.a. CHEMBL527011 44583829 UNPD27021 NPC245741 C19H22N2O5 358.15 -2.9309 2.78 0.117 5 2 91.59 6 4 26 0 InChI=1S/C19H22N2O5/c1-3-14-19(24)11-9-26-16(15(19)22)18(8-12(11)20-14)10-6-4-5-7-13(10)21(25-2)17(18)23/h4-7,11-12,15-16,22,24H,3,8-9H2,1-2H3/t11-,12+,15+,16-,18+,19+/m1/s1 HVRXIIBZQVCBAF-UGHGSSRZSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@]3([C@H]([C@H]2OC[C@H]13)O)O)CC NPC246229 n.a. CHEMBL464376 23243692 ZINC000031155321 NPC246229 C21H28O5 360.19 -0.3411 3.22 3.829 3 2 75.99 9 4 26 0 InChI=1S/C21H28O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18,22-23H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1 XNPVHIQPSAZTLC-NYUBLWNDSA-N CO[C@@H]1[C@H]2OC(=O)[C@]3([C@@H]2C(C)(C)CCC3)c2c1cc(C(C)C)c(c2O)O NPC246381 n.a. CHEMBL487389 ZINC000006071994 NPC246381 C14H11NO3 241.07 -0.1339 2.56 1.484 2 1 59.42 4 3 18 0 InChI=1S/C14H11NO3/c1-7-5-6-15-12-10(7)13(16)8-3-4-9(18-2)14(17)11(8)12/h3-6,17H,1-2H3 ZHJQMWOBQVMZLS-UHFFFAOYSA-N COc1ccc2c(c1O)c1nccc(c1C2=O)C NPC246736 n.a. CHEMBL3233964 90670208 UNPD230417 NPC246736 C22H32O6 392.22 -1.3989 3.22 1.36 6 3 104.06 9 4 28 0 InChI=1S/C22H32O6/c1-11-17-13(25)8-15-21(4)7-5-6-20(3,10-23)14(21)9-16(26)22(15,18(11)27)19(17)28-12(2)24/h13-17,19,23,25-26H,1,5-10H2,2-4H3/t13-,14+,15-,16+,17+,19+,20+,21+,22-/m0/s1 SXYHKZWKVKKTTI-UNZHOANCSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1OC(=O)C)C(=C)C3=O)O)C NPC248053 n.a. CHEMBL2431897 5317050 UNPD33746 NPC248053 C30H24O10 544.14 -3.8841 3.66 1.673 2 7 169.3 9 7 40 1 InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26-,27+,29-,30+/m0/s1 LQRHGTVFFPMWCG-VCFSXNJSSA-N Oc1ccc(cc1)[C@H]1Oc2c(C[C@@H]1O)c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O)c1ccc(cc1)O)O NPC249996 n.a. CHEMBL452663 10415402 UNPD140565 NPC249996 C35H32N2O5 560.23 -0.199 4.54 5.681 2 0 61.75 5 7 42 1 InChI=1S/C35H32N2O5/c1-37-13-11-23-18-32(39-3)34-35-33(23)27(37)15-20-4-7-24(8-5-20)40-29-16-21(6-9-28(29)38-2)14-26-25-19-31(42-35)30(41-34)17-22(25)10-12-36-26/h4-9,16-19,27H,10-15H2,1-3H3/t27-/m0/s1 KRRIBHWRCGOGAF-MHZLTWQESA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5C(=NCCc5cc4Oc1c(c3)OC)C2 NPC25043 n.a. CHEMBL2165713 442043 ZINC000100901395 NPC25043 C34H36O7 556.25 -0.124 4.43 8.021 7 2 110.13 13 6 41 1 InChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24+,25-,26+,27-,29+,33+,34+/m1/s1 GIMKEHNOTHXONN-NXBFFCPZSA-N O=C(c1ccccc1)OCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)c1ccccc1)C(=C3)C)C2=O)C NPC251735 n.a. CHEMBL510022 10031631 UNPD54018 16428 NPC251735 C37H40N2O6 608.29 -0.1345 4.65 5.579 2 1 72.86 9 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 HGNHIFJNOKGSKI-VMPREFPWSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1OC)OC)C NPC252281 n.a. CHEMBL1564371 16745515 11102 NPC252281 C30H36O10 556.23 0.8375 3.66 3.634 4 0 107.98 18 4 40 0 InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)18-11-20(33-6)26(34-7)28(35-8)22(18)23-19(25)12-21-27(29(23)36-9)38-13-37-21/h10-12,15-16,24-25H,13H2,1-9H3/b14-10-/t15-,16+,24-,25-/m0/s1 YBOYAYYCPCFQMW-MWVKEAAGSA-N C/C=C(\C(=O)O[C@H]1[C@H](C)[C@H](C)[C@H](OC(=O)C)c2c(c3c1cc1OCOc1c3OC)c(OC)c(c(c2)OC)OC)/C NPC253611 n.a. CHEMBL220854 44419680 UNPD48763 NPC253611 C53H88O21 1060.58 -4.3346 4.98 3.245 21 12 325.83 30 10 74 2 InChI=1S/C53H88O21/c1-23-32(57)36(61)39(64)43(68-23)74-42-38(63)34(59)25(20-55)70-46(42)71-26-21-66-45(41(35(26)60)73-44-40(65)37(62)33(58)24(19-54)69-44)72-31-11-12-49(6)27(48(31,4)5)9-13-50(7)28(49)10-14-53-29-17-47(2,3)15-16-52(29,22-67-53)30(56)18-51(50,53)8/h23-46,54-65H,9-22H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51-,52+,53-/m0/s1 MIBQGVWGYOOZBJ-ZDFBONGQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC253645 n.a. CHEMBL372484 16061352 NPC253645 C27H43NO2 413.33 0.0108 4.1 5.845 3 2 41.49 5 6 30 1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 KWVISVAMQJWJSZ-DXZIWIJNSA-N CC1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NPC253675 n.a. CHEMBL1922244 100605 UNPD113658 NPC253675 C16H9NO3 263.06 -0.9375 2.78 2.798 2 0 40.46 0 5 20 0 InChI=1S/C16H9NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h1-7H,8H2 DONUVZIVKLIMJU-UHFFFAOYSA-N O=c1c2cc3OCOc3cc2c2c3n1ccc3ccc2 NPC254441 n.a. CHEMBL505269 10257281 UNPD171414 NPC254441 C35H34N2O5 562.25 -0.185 4.54 5.559 2 1 63.63 5 7 42 1 InChI=1S/C35H34N2O5/c1-36-12-10-22-18-31-32-19-25(22)26(36)15-21-6-9-29(39-3)30(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)17-28(38)34(41-31)35(33)42-32/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1 DMJTVGRMFGITRL-SVBPBHIXSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4cc5[C@H](C2)N(C)CCc5cc4Oc1c(c3)O NPC254509 n.a. CHEMBL376350 94204 ZINC000004097817 24556 NPC254509 C31H52O 440.4 2.633 4.76 12.365 1 1 20.23 13 5 32 1 InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 BDHQMRXFDYJGII-UEBIAWITSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C NPC257017 n.a. CHEMBL2375793 72714534 UNPD229774 NPC257017 C40H62O8 670.44 -2.4577 4.98 8.271 8 3 130.36 29 4 48 2 InChI=1S/C40H62O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(42)47-26-30-24-31-34-37(5,6)40(34,48-29(4)41)36(44)28(3)39(31,46)32-23-27(2)35(43)38(32,45)25-30/h14-15,23-24,28,31-32,34,36,44-46H,7-13,16-22,25-26H2,1-6H3/b15-14-/t28-,31+,32-,34-,36-,38-,39-,40-/m1/s1 OJSQLQBNCVDSFR-LYGGWFSHSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)O NPC257082 n.a. CHEMBL117101 44344717 UNPD112053 NPC257082 C31H48O6 516.35 0.2198 4.21 6.229 6 3 104.06 16 5 37 1 InChI=1S/C31H48O6/c1-26(2,36)12-7-8-19(17-32)20-11-13-28(4)21-9-10-22-29(5,25(35)37-6)23(33)16-24(34)31(22)18-30(21,31)15-14-27(20,28)3/h7,12,17,19-24,33-34,36H,8-11,13-16,18H2,1-6H3/b12-7+/t19-,20+,21-,22-,23-,24-,27+,28-,29-,30-,31+/m0/s1 TYVLOHFZVJSLIQ-RYSSIURDSA-N O=C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)OC)O)C)C/C=C/C(O)(C)C NPC257191 n.a. CHEMBL225870 14313591 ZINC000028646769 NPC257191 C30H50O2 442.38 1.841 4.54 9.936 2 2 40.46 13 5 32 1 InChI=1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 MHGLNDDJLDJDBG-BBEZHFTESA-N CC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)O NPC258469 n.a. CHEMBL463337 NA UNPD133193 NPC258469 C26H26O12 530.14 -2.1355 3 1.406 8 6 200.28 17 3 38 1 InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1 VEBNYMXKXIIGFX-VOHNXBSUSA-N COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O NPC259009 n.a. CHEMBL3233978 90670219 UNPD221950 NPC259009 C20H30O4 334.21 -1.2705 3.22 1.337 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-12-13-4-5-14-19(11-22)7-3-6-18(2,10-21)15(19)8-16(23)20(14,9-13)17(12)24/h13-16,21-23H,1,3-11H2,2H3/t13-,14+,15-,16-,18-,19-,20-/m1/s1 NLKCAXRWGIRDDQ-WTPAFRAOSA-N OC[C@@]12CCC[C@]([C@H]1C[C@H]([C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)O)(C)CO NPC259350 n.a. CHEMBL47582 UNPD11176 NPC259350 C47H48N2O8 768.34 -1.6736 5.53 5.806 2 6 153.23 20 8 57 2 InChI=1S/C47H48N2O8/c1-20-10-27-29(41-33-15-23(4)49-25(6)40(33)35(51)19-36(41)52)17-31(45(53)43(27)37(12-20)55-7)32-18-30(28-11-21(2)13-38(56-8)44(28)46(32)54)42-34(50)16-26-14-22(3)48-24(5)39(26)47(42)57-9/h10-13,16-19,22-23,25,49-54H,14-15H2,1-9H3/t22-,23-,25-/m1/s1 NYSXYPCUWVSERK-VDKIKQQVSA-N COc1c2c(C[C@H](N=C2C)C)cc(c1c1cc(c(c2c1cc(C)cc2OC)O)c1cc(c2c(O)cc(c3c2C[C@@H](C)N[C@@H]3C)O)c2c(c1O)c(OC)cc(c2)C)O NPC259545 n.a. CHEMBL448799 10264399 UNPD66936 NPC259545 C16H20N2O 256.16 0.6016 2.89 2.196 2 2 45.15 5 3 19 0 InChI=1S/C16H20N2O/c1-4-12-11-7-10(2)9-16(12,17-3)13-5-6-15(19)18-14(13)8-11/h4-7,11-12,17H,1,8-9H2,2-3H3,(H,18,19)/t11-,12+,16+/m0/s1 GSNAOXZKMHHMJN-HWWQOWPSSA-N CN[C@]12CC(=C[C@H]([C@H]1C=C)Cc1c2ccc(n1)O)C NPC260194 n.a. CHEMBL445031 14446180 ZINC000150353330 NPC260194 C39H53NO10 695.37 1.5442 4.54 6.104 11 0 134.74 24 4 50 3 InChI=1S/C39H53NO10/c1-21-29-17-28-18-31(46-23(3)41)22(2)35(38(28,7)8)36(48-25(5)43)37(49-26(6)44)39(29,9)33(47-24(4)42)20-32(21)50-34(45)19-30(40(10)11)27-15-13-12-14-16-27/h12-16,28-33,36-37H,1,17-20H2,2-11H3/t28-,29-,30-,31+,32+,33+,36-,37+,39+/m1/s1 NNPJVZHKKMTATL-PUWMNHPMSA-N O=C(C[C@H](c1ccccc1)N(C)C)O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)C[C@@H]1C[C@@H](C(=C([C@H]([C@@H]2OC(=O)C)OC(=O)C)C1(C)C)C)OC(=O)C)C NPC260796 n.a. CHEMBL1982058 161953 ZINC000005766691 NPC260796 C20H26O3 314.19 1.4317 3.33 5.212 3 0 38.83 4 5 23 1 InChI=1S/C20H26O3/c1-11-15-12(22-17(11)21)10-14-19(4)8-5-7-18(2,3)13(19)6-9-20(14)16(15)23-20/h10,13-14,16H,5-9H2,1-4H3/t13-,14+,16-,19-,20+/m1/s1 OYXDHOVYZKWSRM-PHJMNMFVSA-N O=C1OC2=C[C@@H]3[C@]4([C@@H](C2=C1C)O4)CC[C@H]1[C@@]3(C)CCCC1(C)C NPC261623 n.a. CHEMBL1159468 46905124 UNPD25535 NPC261623 C34H26O23 802.09 -6.863 2.67 -1.597 11 14 397.65 20 6 57 2 InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)9-5-15(54-28-10(30(48)49)4-14(38)21(41)26(28)46)22(42)25(45)18(9)17-8(33(52)56-29)3-13(37)20(40)24(17)44/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1 XFKDUNXJRVJLRK-GEFDNOIESA-N O[C@@H]1[C@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O NPC262880 n.a. CHEMBL3104418 73891006 UNPD11193 NPC262880 C18H16N2O6S2 420.04 -0.7542 2.34 -2.856 8 2 165.82 2 4 28 0 InChI=1S/C18H16N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1-4,7-8,11-14,23-24H,5-6H2/t7-,8+,11-,12-,13-,14-,17+,18+/m0/s1 RCODXLGTKJXDNC-ODWYQEHYSA-N O[C@H]1C=CC(=O)[C@H]2[C@@H]1N1C(=O)[C@]34SS[C@]1(C2)C(=O)N4[C@H]1[C@H](C3)C(=O)C=C[C@@H]1O NPC263119 n.a. CHEMBL492172 10457042 UNPD53310 NPC263119 C21H18O12 462.08 -2.4426 2.45 -0.731 6 4 170.44 10 5 33 0 InChI=1S/C21H18O12/c1-28-15-8(22)3-6-11-12-7(20(27)32-17(11)15)4-10(16(29-2)18(12)33-19(6)26)31-21-14(25)13(24)9(23)5-30-21/h3-4,9,13-14,21-25H,5H2,1-2H3/t9-,13+,14-,21+/m1/s1 UDWUZPSSUIWBKB-LAPUEANGSA-N COc1c(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC NPC263974 n.a. CHEMBL605767 46233456 ZINC000037539035 NPC263974 C21H32O3 332.24 0.6063 3.44 4.498 3 1 46.53 6 4 24 0 InChI=1S/C21H32O3/c1-13-14-6-7-16-19(2)9-5-10-20(3,18(23)24-4)15(19)8-11-21(16,12-14)17(13)22/h14-17,22H,1,5-12H2,2-4H3/t14-,15+,16+,17+,19-,20-,21-/m1/s1 YTLCFXIFEIWKEL-WHCUZVCWSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)[C@@H]3O)C NPC264302 n.a. CHEMBL448979 11967161 UNPD193074 NPC264302 C38H34O18 778.17 -3.8922 3.66 0.486 8 9 288.66 16 7 56 1 InChI=1S/C38H34O18/c1-12-26(42)25-18(39)10-21(14-4-6-15(51-3)7-5-14)53-34(25)13(2)33(12)56-38-32(48)31(47)35-22(54-38)11-52-36(49)16-8-19(40)27(43)29(45)23(16)24-17(37(50)55-35)9-20(41)28(44)30(24)46/h4-9,21-22,31-32,35,38,40-48H,10-11H2,1-3H3/t21-,22+,31+,32+,35+,38-/m0/s1 IJVZAWXMSBYNOA-QIQBJWHXSA-N COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c3O)O)O)O NPC264979 n.a. CHEMBL3233974 86302369 UNPD211431 NPC264979 C20H28O4 332.2 -0.9486 3.22 1.968 4 2 74.6 5 4 24 0 InChI=1S/C20H28O4/c1-11-15-12(22)9-14-19(3)7-4-6-18(2,10-21)13(19)5-8-20(14,16(11)23)17(15)24/h10,12-15,17,22,24H,1,4-9H2,2-3H3/t12-,13+,14-,15+,17+,18+,19+,20+/m0/s1 RNQLPXGROISTQX-DTMCMCHMSA-N O=C[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C NPC265290 n.a. CHEMBL1724428 71699758 NPC265290 C29H40O10 548.26 -0.9889 3.55 0.468 10 3 144.28 8 5 39 0 InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/b7-5?,8-6- PYYBXMVTBWYBDY-ZLMJYOPTSA-N O=C1OCC23CC(O)C(=CC2OC2C4(C3(C)C(OC(=O)/C=C\C=CC(OCC(C(C1)C)O)C(O)C)C2)CO4)C NPC26532 n.a. CHEMBL582854 UNPD161957 NPC26532 C20H24O4 328.17 0.4436 3.22 5.266 3 1 67.51 7 3 24 1 InChI=1S/C20H24O4/c1-19(2)8-4-9-20(3)15(6-5-13-7-10-24-12-13)14(11-21)16(22)17(23)18(19)20/h5-7,10-12,15,18,22H,4,8-9H2,1-3H3/b6-5+/t15-,18-,20+/m0/s1 KUZVESKWERRMKK-PIOJPPRKSA-N O=CC1=C(O)C(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C NPC266431 n.a. CHEMBL332557 3008860 UNPD66142 18280 NPC266431 C31H48O4 484.36 1.7478 4.43 9.085 4 2 74.6 14 5 35 1 InChI=1S/C31H48O4/c1-18(2)19(3)8-9-20(4)21-12-13-28(6)22-10-11-23-29(7,26(34)35)24(32)16-25(33)31(23)17-30(22,31)15-14-27(21,28)5/h18,20-24,32H,3,8-17H2,1-2,4-7H3,(H,34,35)/t20-,21-,22+,23+,24+,27-,28+,29+,30+,31-/m1/s1 DFBCVZCHRMESFM-IPRKTUQPSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)C(=O)C[C@@H]([C@@]2(C)C(=O)O)O)C)C NPC266469 n.a. CHEMBL3617999 NA ZINC000049833526 NPC266469 C36H30O14 686.16 -6.1355 3.88 -0.953 10 10 262.74 15 7 50 1 InChI=1S/C36H30O14/c37-10-13-6-16-24(21(41)8-13)31(46)25-15(28(16)43)4-5-18(29(25)44)36(35-34(49)33(48)30(45)23(12-39)50-35)17-2-1-3-20(40)26(17)32(47)27-19(36)7-14(11-38)9-22(27)42/h1-9,23,30,33-35,37-42,44-45,48-49H,10-12H2/t23-,30-,33+,34-,35-,36-/m1/s1 KDDWZKWJBCZABZ-RGJYXDCBSA-N OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)c(cc1)[C@]1([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2cccc(c2C(=O)c2c1cc(CO)cc2O)O NPC267627 n.a. CHEMBL2334354 11674590 UNPD136479 NPC267627 C17H12O8 344.05 -0.7979 2.45 0.653 2 1 100.52 7 4 25 0 InChI=1S/C17H12O8/c1-21-8-4-6-10-11-7(16(19)24-14(10)12(8)18)5-9(22-2)13(23-3)15(11)25-17(6)20/h4-5,18H,1-3H3 NDXSDWFOYZXARW-UHFFFAOYSA-N COc1cc2c(=O)oc3c4c2c(c1OC)oc(=O)c4cc(c3O)OC NPC268238 n.a. CHEMBL1564136 16745524 2674 NPC268238 C21H26O10 438.15 -2.2125 2.67 -0.29 10 4 159.82 9 5 31 0 InChI=1S/C21H26O10/c1-7-8-4-10-20-6-30-21(18(28)29-3,15(20)13(25)17(27)31-10)16(26)12(24)14(20)19(8,2)5-9(22)11(7)23/h8,10,12-16,23-26H,4-6H2,1-3H3/t8-,10+,12+,13+,14?,15+,16-,19+,20+,21+/m0/s1 YLWQKYSDNGHLAO-GJIHPGTBSA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@@](C3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O NPC26954 n.a. CHEMBL3426667 ZINC000001649878 NPC26954 C17H20O5 304.13 1.0096 2.78 1.87 3 1 64.99 10 2 22 0 InChI=1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3/t15-,17+/m0/s1 GDLSTIJVZWVVPB-DOTOQJQBSA-N CCO[C@H](c1c(OC)ccc2c1oc(=O)cc2)[C@H](C(=C)C)O NPC269677 n.a. CHEMBL3356398 NA ZINC000095919053 NPC269677 C29H50O4 462.37 2.2634 4.21 8.661 4 1 63.6 21 2 33 2 InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28+,29+/m1/s1 XSELOQGXDYVVCH-CYDJTLQWSA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CC[C@]2(O1)C(=O)C(=C(C(=O)[C@]2(C)O)C)C NPC270586 n.a. CHEMBL118708 44344630 UNPD168249 NPC270586 C32H50O6 530.36 0.5842 4.32 6.821 6 2 85.22 13 6 38 1 InChI=1S/C32H50O6/c1-18(2)21-9-8-19(26(36-6)38-21)20-12-13-29(4)22-10-11-23-30(5,27(35)37-7)24(33)16-25(34)32(23)17-31(22,32)15-14-28(20,29)3/h19-26,33-34H,1,8-17H2,2-7H3/t19-,20-,21+,22+,23+,24+,25+,26+,28-,29+,30+,31+,32-/m1/s1 QPYCAQVRIHEGFV-TXMWYVDOSA-N CO[C@H]1O[C@@H](CC[C@@H]1[C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)OC)O)C)C(=C)C NPC271652 n.a. CHEMBL516119 NA UNPD46385 NPC271652 C22H30O5 374.21 0.8473 3.33 5.109 5 1 80.67 10 3 27 1 InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,25H,7-10H2,1-6H3/t13-,14+,22+/m1/s1 XDBVTCDGDQLEKG-QLEMLULZSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C NPC27243 n.a. CHEMBL590263 443465 ZINC000004102255 NPC27243 C20H32O 288.25 1.1133 3.55 6.936 1 1 20.23 4 4 21 1 InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 TUJQVRFWMWRMIO-XRNRSJMDSA-N OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C NPC272746 n.a. CHEMBL3581945 UNPD196138 NPC272746 C30H46O2 438.35 3.2986 4.54 8.686 2 1 37.3 9 5 32 1 InChI=1S/C30H46O2/c1-18(2)19-9-12-27(5)15-16-29(7)20(24(19)27)17-21(31)25-28(6)13-11-23(32)26(3,4)22(28)10-14-30(25,29)8/h11,13,19-22,24-25,31H,1,9-10,12,14-17H2,2-8H3/t19-,20+,21+,22-,24+,25+,27+,28-,29+,30+/m0/s1 OVNLBUJGQPXGOJ-UNFHKAPWSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)C=CC(=O)C1(C)C)C NPC273366 n.a. CHEMBL225869 44423570 UNPD141199 NPC273366 C30H50O2 442.38 1.9911 4.54 10.069 2 1 37.3 13 5 32 1 InChI=1S/C30H50O2/c1-19(2)22(31)9-8-20(3)21-12-14-28(7)24-11-10-23-26(4,5)25(32)13-15-29(23)18-30(24,29)17-16-27(21,28)6/h19-21,23-25,32H,8-18H2,1-7H3/t20-,21-,23+,24+,25+,27-,28+,29-,30+/m1/s1 IQGSJIIKMZFWSP-XLWCLXEDSA-N O=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C NPC273772 n.a. CHEMBL3426663 UNPD174335 NPC273772 C16H16O4 272.1 1.7881 2.78 3.374 1 0 44.76 7 2 20 0 InChI=1S/C16H16O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-9H,1H2,2-4H3/b6-5+ XUEBXQXWALAJLA-AATRIKPKSA-N COc1cc(OC)c2c(c1/C=C/C(=C)C)oc(=O)cc2 NPC274661 n.a. CHEMBL502441 176582 UNPD34379 NPC274661 C36H38N2O6 594.27 -0.6704 4.54 5.34 2 2 81.65 8 6 44 1 InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(42-4)35(39)36-34(24)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-26-20-32(44-36)30(41-3)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28-/m1/s1 REKCBEFSIKOPTD-VSGBNLITSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC NPC275343 n.a. CHEMBL3809022 NA UNPD120719 NPC275343 C42H62O15 806.41 -0.5545 4.43 5.858 15 8 249.97 22 7 57 3 InChI=1S/C42H62O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8-9,21-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1 WPDHECQXVOACTR-MOBXHYNLSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3C[C@](C)(CC[C@@]3(CC[C@@]12C)C)C(=O)O)C)C NPC275583 n.a. CHEMBL3120499 76332506 ZINC000095910373 NPC275583 C20H26O6 362.17 -0.4381 3 0.771 6 2 100.9 6 4 26 0 InChI=1S/C20H26O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h5,9-11,13,15,17-18,23,25H,6-7H2,1-4H3/t9-,10+,11+,13-,15-,17+,18-,19-,20+/m1/s1 JFBCRMVSRHYIIU-SONCKRQGSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]2([C@@H](C1)[C@@H](C)[C@H](C3=O)O)C)C)O)C NPC275671 n.a. CHEMBL254751 24770735 UNPD173809 NPC275671 C30H50O4 474.37 1.0984 4.32 8.421 4 4 80.92 15 5 34 1 InChI=1S/C30H50O4/c1-18(9-8-13-25(2,3)34)19-12-14-28(7)21-11-10-20-26(4,5)23(32)22(31)24(33)30(20)17-29(21,30)16-15-27(19,28)6/h8,13,18-24,31-34H,9-12,14-17H2,1-7H3/b13-8+/t18-,19-,20+,21+,22+,23+,24+,27-,28+,29+,30-/m1/s1 AAUDVCPRPMQVGQ-NLTJIPSISA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)[C@@H](O)[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C NPC276120 n.a. CHEMBL1288988 14390137 ZINC000095544873 NPC276120 C40H48N6O10 772.34 -3.61 4.1 2.766 13 5 217.62 15 4 56 1 InChI=1S/C40H48N6O10/c1-22-35(49)43-29(21-47)39(53)44(3)30(17-24-7-12-27(55-6)13-8-24)37(51)42-23(2)38(52)46(5)32-18-25-9-14-28(15-10-25)56-34-20-26(11-16-33(34)48)19-31(36(50)41-22)45(4)40(32)54/h7-16,20,22-23,29-32,47-48H,17-19,21H2,1-6H3,(H,41,50)(H,42,51)(H,43,49)/t22-,23+,29+,30+,31+,32+/m1/s1 JZVJCTVXALSTOA-XMPIZRASSA-N OC[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@@H]2Cc3ccc(c(c3)Oc3ccc(C[C@@H](C(=O)N2C)N(C(=O)[C@@H](N=C([C@@H](N(C1=O)C)Cc1ccc(cc1)OC)O)C)C)cc3)O NPC27671 n.a. CHEMBL3426664 UNPD113373 NPC27671 C16H18O4 274.12 1.2071 2.78 3.78 1 0 44.76 8 2 20 0 InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-10H,1-4H3/b6-5+ FFNZQIVNQOWUPG-AATRIKPKSA-N COc1cc(OC)c2c(c1/C=C/C(C)C)oc(=O)cc2 NPC276822 n.a. CHEMBL3102874 10410865 UNPD83858 NPC276822 C18H18N2O7S2 438.06 -1.5912 2.23 -3.609 9 3 186.05 3 4 29 0 InChI=1S/C18H18N2O7S2/c21-8-1-2-9(22)12-6(8)4-17-16(27)20-13-7(10(23)3-11(24)14(13)25)5-18(20,29-28-17)15(26)19(12)17/h1-2,6-7,9,11-14,22,24-25H,3-5H2/t6-,7+,9+,11+,12+,13+,14+,17-,18-/m1/s1 NCDIBOQDVNONGL-HISJFFBUSA-N O[C@H]1CC(=O)[C@H]2[C@@H]([C@H]1O)N1C(=O)[C@]34SS[C@]1(C2)C(=O)N4[C@H]1[C@H](C3)C(=O)C=C[C@@H]1O NPC276944 n.a. CHEMBL2314746 261619 15237 NPC276944 C19H19NO4 325.13 -0.5108 3 1.956 1 1 51.16 3 5 24 0 InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3 PQECCKIOFCWGRJ-UHFFFAOYSA-N COc1ccc2c(c1O)CN1C(C2)c2cc3OCOc3cc2CC1 NPC277771 n.a. CHEMBL3622085 NA ZINC000095912510 NPC277771 C15H20O3 248.14 0.7024 2.78 0.806 3 1 46.53 3 3 18 0 InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10,12-13,16H,2,4-7H2,1,3H3/t10-,12-,13-,15-/m1/s1 BGEGQRAHHFWWJT-BPGGGUHBSA-N CC1=C2C[C@H]3[C@@H](C[C@]2([C@@H](CC1)O)C)OC(=O)C3=C NPC278028 n.a. CHEMBL1318117 73581 UNPD21786 2376 NPC278028 C15H18O8 326.1 -0.4471 2.23 -0.166 8 2 119.36 6 4 23 0 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 MOLPUWBMSBJXER-YDGSQGCISA-N O=C1O[C@@H]2[C@@]3(C1)C(=O)O[C@H]1[C@]3([C@](C2)(O)C(C)(C)C)[C@@H](O)C(=O)O1 NPC278106 n.a. CHEMBL3233973 90670215 UNPD230416 NPC278106 C20H28O4 332.2 -0.675 3.22 1.761 4 2 74.6 5 4 24 0 InChI=1S/C20H28O4/c1-10-11-8-12(21)15-19(4)7-5-6-18(2,3)14(19)13(22)9-20(15,16(10)23)17(11)24/h11-12,14-15,17,21,24H,1,5-9H2,2-4H3/t11-,12-,14+,15-,17+,19+,20+/m0/s1 JLKBHAAAVQFJPZ-FHALXRMRSA-N O[C@H]1C[C@H]2C(=C)C(=O)[C@@]3([C@@H]1[C@]1(C)CCCC([C@H]1C(=O)C3)(C)C)[C@@H]2O NPC27853 n.a. CHEMBL1553274 11908458 UNPD167143 NPC27853 C15H24O 220.18 1.9144 3 4.607 1 0 12.53 3 3 16 0 InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13-,15-/m0/s1 NVEQFIOZRFFVFW-ABHRYQDASA-N C=C1CC[C@@H]2O[C@]2(CC[C@H]2[C@H]1CC2(C)C)C NPC278600 n.a. CHEMBL132692 455248 UNPD46293 NPC278600 C25H24O5 404.16 0.4517 3.66 5.64 2 1 64.99 6 5 30 1 InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14+,21-/m0/s1 BXENDTPSKAICGV-QTCYRWPVSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@H]([C@H]1C)O)oc(=O)cc3c1ccccc1)(C)C NPC279228 n.a. CHEMBL454476 16637550 UNPD156742 NPC279228 C37H40N2O6 608.29 -0.1345 4.65 5.579 2 1 72.86 9 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m1/s1 MYHQIVSWYXBWOC-FQLXRVMXSA-N COc1ccc2cc1Oc1cc3c(cc1OC)CCN([C@@H]3Cc1ccc(Oc3c4[C@@H](C2)N(C)CCc4cc(c3O)OC)cc1)C NPC279851 n.a. 8-(2,3-dihydroxy-3-methylbutyl)-5,6,7-trimethoxychromen-2-one CHEMBL3426678 101311688 15095 NPC279851 C17H22O7 338.14 -0.1999 2.56 0.706 3 2 94.45 13 2 24 0 InChI=1S/C17H22O7/c1-17(2,20)11(18)8-10-13-9(6-7-12(19)24-13)14(21-3)16(23-5)15(10)22-4/h6-7,11,18,20H,8H2,1-5H3 HJRKWDUNTXYKKL-UHFFFAOYSA-N COc1c(CC(C(O)(C)C)O)c2oc(=O)ccc2c(c1OC)OC NPC280825 n.a. CHEMBL3634639 UNPD163867 NPC280825 C36H60O7 604.43 1.8309 4.65 8.043 7 5 119.61 19 5 43 1 InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11+/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1 PHLXREOMFNVWOH-DNQFHFKUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C/CC=C(C)C)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC281094 n.a. CHEMBL3400663 5324104 UNPD98136 17290 NPC281094 C15H10N2O2 250.07 -0.922 2.67 2.806 4 0 42.31 1 4 19 0 InChI=1S/C15H10N2O2/c1-16-7-6-10-9-4-2-3-5-11(9)17-14(10)12(16)8-13(18)15(17)19/h2-8H,1H3 YIFMSNBQADOPBX-UHFFFAOYSA-N O=c1cc2n(C)ccc3c2n(c1=O)c1ccccc31 NPC281581 n.a. CHEMBL505900 181384 UNPD123731 NPC281581 C36H36N2O6 592.26 -0.461 4.54 5.786 2 1 70.65 5 7 44 1 InChI=1S/C36H36N2O6/c1-38-13-11-24-18-33-35(42-20-41-33)36-34(24)28(38)15-21-4-7-25(8-5-21)43-31-16-22(6-9-29(31)39-2)14-27-26-19-32(44-36)30(40-3)17-23(26)10-12-37-27/h4-9,16-19,27-28,37H,10-15,20H2,1-3H3/t27-,28+/m1/s1 ZKIAZXMDELJIMQ-IZLXSDGUSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2 NPC282092 n.a. CHEMBL498246 44583828 UNPD118816 NPC282092 C21H24N2O6 400.16 -2.5518 2.89 0.428 6 1 97.66 8 4 29 0 InChI=1S/C21H24N2O6/c1-4-16-21(26)13-10-28-17(18(21)29-11(2)24)20(9-14(13)22-16)12-7-5-6-8-15(12)23(27-3)19(20)25/h5-8,13-14,17-18,26H,4,9-10H2,1-3H3/t13-,14+,17-,18+,20+,21+/m1/s1 LHVWPEXUHTWXHW-UZYNYEMKSA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@]3([C@H]([C@H]2OC[C@H]13)OC(=O)C)O)CC NPC282335 n.a. CHEMBL336955 455251 ZINC000003874988 11076 NPC282335 C25H22O5 402.15 0.86 3.66 5.593 2 0 61.83 5 5 30 1 InChI=1S/C25H22O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14H,1-4H3/t13-,14+/m0/s1 YRHQANFINIANSK-UONOGXRCSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2C(=O)[C@H]1C)oc(=O)cc3c1ccccc1)(C)C NPC283114 n.a. CHEMBL479898 43595 43139 NPC283114 C24H32O6 416.22 0.5984 3.44 4.556 0 0 55.38 14 3 30 0 InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3 JEJFTTRHGBKKEI-UHFFFAOYSA-N COc1c2c(CC(C)C(Cc3c2c(OC)c(c(c3)OC)OC)C)cc(c1OC)OC NPC283209 n.a. CHEMBL3092653 10835061 ZINC000103240285 NPC283209 C22H28O7 404.18 -1.145 3.11 1.642 6 2 106.2 8 5 29 0 InChI=1S/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3/t12-,14-,15+,16+,17+,18-,21-,22+/m0/s1 WIKUZWCBCFNRHH-ZCQRYNMDSA-N CC(=O)O[C@H]1[C@@H]2OC(=O)[C@H]3[C@H]2[C@@H]([C@@]2([C@]1(O)C(C)(C)CC[C@@H]2O)C)Cc1c3cco1 NPC283375 n.a. CHEMBL495060 15785657 UNPD186320 NPC283375 C31H36O7 520.25 0.0632 4.1 8.582 7 0 88.13 13 5 38 1 InChI=1S/C31H36O7/c1-19-16-17-24(35-20(2)32)30(5)25(36-27(33)21-12-8-6-9-13-21)18-23-26(31(19,30)38-29(23,3)4)37-28(34)22-14-10-7-11-15-22/h6-15,19,23-26H,16-18H2,1-5H3/t19-,23-,24+,25+,26-,30+,31-/m1/s1 CWAUWHSITVGXFR-CRBFZXEMSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C NPC283875 n.a. CHEMBL2375486 71712507 UNPD227626 NPC283875 C37H48O8 620.33 -0.1636 4.65 6.465 8 3 130.36 21 5 45 2 InChI=1S/C37H48O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h10-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-9,15,18,21-22H2,1-5H3/b11-10-/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1 YCOLTBGTEROMHU-SCVXIUEASA-N CCCCC/C=C\CCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O NPC284902 n.a. CHEMBL471694 24970924 UNPD178301 NPC284902 C20H24O6 360.16 1.6817 3 1.585 6 1 82.06 3 3 26 0 InChI=1S/C20H24O6/c1-11-8-15-10-14(20(22)24-15)5-7-17(26-23)12(2)4-6-16-13(3)19(21)25-18(16)9-11/h9-10,15-18,23H,2-8H2,1H3/b11-9+/t15-,16-,17-,18+/m1/s1 VTUGHLCKKNSTAF-JUXQZVFASA-N OO[C@@H]1CCC2=C[C@H](OC2=O)C/C(=C/[C@H]2[C@H](CCC1=C)C(=C)C(=O)O2)/C NPC284915 n.a. CHEMBL1934585 15411208 UNPD38594 5738 NPC284915 C28H40O6 472.28 0.0273 3.88 3.835 6 2 96.36 9 6 34 0 InChI=1S/C28H40O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h15-16,18-21,23-24,29,31H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 YRXCLNDPESBJHL-CKNDUULBSA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)CC[C@@H]3O)O2)C NPC285253 n.a. CHEMBL3613720 21637632 UNPD66760 30062 NPC285253 C42H68O12 764.47 -1.2655 4.76 5.086 12 7 187.76 20 8 54 3 InChI=1S/C42H68O12/c1-21-28(45)33(54-34-31(48)30(47)29(46)22(19-43)52-34)32(49)35(51-21)53-27-11-12-38(6)23(37(27,4)5)9-13-39(7)24(38)10-14-42-25-17-36(2,3)15-16-41(25,20-50-42)26(44)18-40(39,42)8/h10,14,21-35,43-49H,9,11-13,15-20H2,1-8H3/t21-,22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,38+,39-,40+,41-,42+/m1/s1 KQGDHYQRJRGMDG-CYMACDCKSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC285298 n.a. CHEMBL332453 44344685 UNPD137582 NPC285298 C31H48O7 532.34 0.6363 4.1 6.279 7 3 113.29 17 5 38 1 InChI=1S/C31H48O7/c1-26(2,38-36)12-7-8-19(17-32)20-11-13-28(4)21-9-10-22-29(5,25(35)37-6)23(33)16-24(34)31(22)18-30(21,31)15-14-27(20,28)3/h7,12,17,19-24,33-34,36H,8-11,13-16,18H2,1-6H3/b12-7+/t19-,20+,21-,22-,23-,24-,27+,28-,29-,30-,31+/m0/s1 HUVRHCCQIRLNBX-RYSSIURDSA-N O=C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)OC)O)C)C/C=C/C(OO)(C)C NPC285931 n.a. CHEMBL500609 177154 UNPD133515 NPC285931 C36H38N2O6 594.27 -0.543 4.54 5.06 2 2 83.86 8 6 44 1 InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1 XGEAUXVPBXUBKN-NSOVKSMOSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1O)OC)C NPC286519 n.a. CHEMBL3233965 86302343 UNPD215648 NPC286519 C24H34O7 434.23 -1.0198 3.33 2.1 7 2 110.13 11 4 31 0 InChI=1S/C24H34O7/c1-12-19-15(27)9-17-23(5)8-6-7-22(4,11-30-13(2)25)16(23)10-18(31-14(3)26)24(17,20(12)28)21(19)29/h15-19,21,27,29H,1,6-11H2,2-5H3/t15-,16+,17-,18+,19+,21+,22+,23+,24-/m0/s1 RNDWZQXNUMCQMZ-WERSQPBISA-N CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CCC[C@]2([C@H]2[C@@]31[C@H](O)[C@H](C(=C)C3=O)[C@H](C2)O)C)COC(=O)C NPC287638 n.a. CHEMBL1317235 6604647 NPC287638 C22H33NO4 375.24 -1.0397 3.33 3.179 5 0 55.84 5 5 27 0 InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18+,19-,20-/m0/s1 GYOGHROCTSEKDY-WLFKMKKCSA-N CC[C@@H]1[C@H]2CCCCN3[C@@H]2[C@H]([C@@H]2[C@H]1OC(=O)[C@H]2C)C[C@H]3[C@@H]1C[C@@H](C(=O)O1)C NPC287884 n.a. CHEMBL3121245 76317993 UNPD122462 NPC287884 C30H22O10 542.12 -4.0288 3.66 2.138 2 6 166.14 8 7 40 1 InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)38-22)29(37)28(36)25-21(35)11-18(33)12-23(25)39-30(29,40-24)15-3-7-17(32)8-4-15/h1-8,11-13,22,31-35,37H,9-10H2/t22-,29-,30-/m0/s1 KVPJDVHJFGPPAB-AXRGIPJOSA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c1c(cc2O)O[C@]2([C@@]1(O)C(=O)c1c(O)cc(cc1O2)O)c1ccc(cc1)O NPC288906 n.a. CHEMBL118833 44344977 ZINC000043356690 NPC288906 C31H50O4 486.37 1.1781 4.43 9.692 4 3 77.76 15 5 35 1 InChI=1S/C31H50O4/c1-18(2)19(3)8-9-20(4)21-12-13-28(6)22-10-11-23-29(7,26(34)35)24(32)16-25(33)31(23)17-30(22,31)15-14-27(21,28)5/h18,20-25,32-33H,3,8-17H2,1-2,4-7H3,(H,34,35)/t20-,21-,22+,23+,24+,25+,27-,28+,29+,30+,31-/m1/s1 JAIDDVHUAQNJDH-AWYYEBERSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)C[C@@H]([C@@]2(C)C(=O)O)O)C)C NPC289004 n.a. CHEMBL1544783 16745514 20947 NPC289004 C17H22O5 306.15 -0.1413 2.78 0.702 5 1 72.83 5 4 22 0 InChI=1S/C17H22O5/c1-8-7-10-12-13(15(2)9(8)5-6-11(15)18)22-17(4,20)16(12,3)14(19)21-10/h5-6,8-10,12-13,20H,7H2,1-4H3/t8-,9-,10+,12-,13-,15+,16+,17?/m1/s1 CNIULSUYTFOEHN-OEHPVWETSA-N C[C@@H]1C[C@@H]2OC(=O)[C@@]3([C@H]2[C@H]([C@]2([C@@H]1C=CC2=O)C)OC3(C)O)C NPC289383 n.a. CHEMBL3398367 9811678 ZINC000253387922 NPC289383 C50H57NO17 943.36 -3.2385 4.98 5.46 18 7 277.63 26 8 68 4 InChI=1S/C50H57NO17/c1-25-31(65-45(61)38(56)35(27-15-9-6-10-16-27)51-43(59)28-17-11-7-12-18-28)22-50(62)42(67-44(60)29-19-13-8-14-20-29)40-48(5,41(58)37(55)34(25)47(50,3)4)32(21-33-49(40,24-64-33)68-26(2)52)66-46-39(57)36(54)30(53)23-63-46/h6-20,30-33,35-40,42,46,53-57,62H,21-24H2,1-5H3,(H,51,59)/t30-,31+,32+,33-,35+,36+,37-,38-,39-,40+,42+,46+,48-,49+,50-/m1/s1 ORKLEZFXASNLFJ-DYLQFHMVSA-N CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)N=C(c3ccccc3)O)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC289670 n.a. CHEMBL255650 24770662 UNPD143270 NPC289670 C35H58O4 542.43 3.4787 4.87 11.727 4 2 66.76 19 5 39 1 InChI=1S/C35H58O4/c1-21(2)11-10-12-23(5)24-15-16-33(9)26-14-13-25-31(6,7)30(39-27(36)19-22(3)4)28(37)29(38)35(25)20-34(26,35)18-17-32(24,33)8/h11,22-26,28-30,37-38H,10,12-20H2,1-9H3/t23-,24-,25+,26+,28-,29+,30+,32-,33+,34+,35-/m1/s1 YWDGWURPVXINEI-DYQOHTMLSA-N CC(CC(=O)O[C@H]1[C@H](O)[C@H](O)[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C NPC289967 n.a. CHEMBL3581232 NA UNPD169435 NPC289967 C45H52O23 960.29 -3.8113 3.88 -0.172 14 8 323.81 37 5 68 3 InChI=1S/C45H52O23/c1-57-25-13-22(14-26(58-2)36(25)51)7-10-33(48)63-20-32-39(54)40(55)41(56)44(64-32)68-45(21-47)43(66-35(50)12-9-24-17-29(61-5)38(53)30(18-24)62-6)42(31(19-46)67-45)65-34(49)11-8-23-15-27(59-3)37(52)28(16-23)60-4/h7-18,31-32,39-44,46-47,51-56H,19-21H2,1-6H3/b10-7+,11-8+,12-9+/t31-,32-,39-,40+,41-,42-,43+,44-,45+/m1/s1 PDIAXHCFRUNKBX-RWMGKXFKSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)CO)cc(c1O)OC NPC290005 n.a. CHEMBL1169627 253793 ZINC000004098030 25072 NPC290005 C36H38N2O6 594.27 -0.543 4.54 5.06 2 2 83.86 8 6 44 1 InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m1/s1 NGZXDRGWBULKFA-VSGBNLITSA-N COc1cc2CCN([C@H]3c2cc1Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C NPC290329 n.a. CHEMBL3581569 UNPD221965 NPC290329 C35H52O5 552.38 6.3285 4.76 7.986 5 0 77.51 22 2 40 2 InChI=1S/C35H52O5/c1-22(2)13-12-18-33(11)27(15-14-23(3)4)21-34(19-16-24(5)6)31(38)35(40-32(34)39,20-17-25(7)8)30(37)28(33)29(36)26(9)10/h13-14,16-17,26-28H,12,15,18-21H2,1-11H3/t27-,28+,33+,34+,35-/m0/s1 ZLVGNSIYXMAPTF-WOMYUEOPSA-N CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)O[C@@](C(=O)[C@H]1C(=O)C(C)C)(C2=O)CC=C(C)C)C NPC290404 n.a. CHEMBL526732 UNPD106433 NPC290404 C19H19NO3 309.14 -0.3238 3.11 3.211 2 0 47.89 4 3 23 0 InChI=1S/C19H19NO3/c1-22-16-4-3-13-11-19(21)18-6-5-17(23-2)9-14(18)7-8-20-12-15(13)10-16/h3-6,9-10,12H,7-8,11H2,1-2H3/b20-12+ IPCNRCCPBSCYBU-UDWIEESQSA-N COc1ccc2c(c1)/C=N/CCc1c(C(=O)C2)ccc(c1)OC NPC290466 n.a. CHEMBL3706848 NA ZINC000103540130 NPC290466 C33H38O12 626.24 -1.2286 3.77 2.228 9 7 226.96 24 3 45 1 InChI=1S/C33H38O12/c1-8-10-19(36)21-24(38)14(11-16-26(40)20(13(3)34)30(44)32(4,5)28(16)42)23(37)15(25(21)39)12-17-27(41)22(18(35)9-2)31(45)33(6,7)29(17)43/h37-39,42-45H,8-12H2,1-7H3 LVPYBOBVOZCRRB-UHFFFAOYSA-N CCCC(=O)c1c(O)c(CC2=C(O)C(C(=C(C2=O)C(=O)CC)O)(C)C)c(c(c1O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(C)C)O NPC290582 n.a. CHEMBL500614 100257 ZINC000040163549 24634 NPC290582 C37H40N2O6 608.29 -0.1345 4.65 5.579 2 1 72.86 9 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 IIQSJHUEZBTSAT-URLMMPGGSA-N COc1cc2CCN([C@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C NPC290608 n.a. CHEMBL3613722 21637631 UNPD171784 NPC290608 C44H70O14 822.48 -1.9771 4.76 3.836 14 7 214.06 23 8 58 2 InChI=1S/C44H70O14/c1-22-30(49)34(58-37-33(52)35(55-23(2)47)31(50)24(19-45)56-37)32(51)36(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1-8H3/t22-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,39+,40+,41-,42+,43-,44+/m1/s1 HAUJZZHHHIUYEJ-DHJDODSISA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)OC(=O)C)O NPC290683 n.a. CHEMBL2376809 73350390 UNPD217047 NPC290683 C37H50O9 638.35 -2.8592 4.54 7.292 9 3 127.21 12 8 46 1 InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(38)36(41,27(25)37)32(40)34(30(26)43-34)19-42-31(39)24-15-11-9-12-16-24/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35-,36-,37-/m1/s1 LVCUWWNEJYSTOS-RVXSWFTCSA-N C[C@@H]1CCCCCCC[C@@]23O[C@]45[C@@H]6[C@@H]1[C@H](C)[C@@H]([C@@]6(O)[C@H](O)[C@@]1([C@H]([C@H]5[C@@H](O2)[C@](C[C@H]4C)(O3)C(=C)C)O1)COC(=O)c1ccccc1)O NPC290693 n.a. CHEMBL375720 441840 ZINC000008234192 NPC290693 C30H44O7 516.31 -0.3208 3.99 3.446 7 1 86.75 9 7 37 0 InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1 BYZQVAOKDQTHHP-QFUJVLJYSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C NPC291150 n.a. CHEMBL485455 14467538 ZINC000031460001 NPC291150 C27H32O6 452.22 0.9395 3.77 0.958 5 0 74.97 9 6 33 0 InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1 CWGBIWRWBCYASK-LMHNVORZSA-N COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)C(=O)C=C[C@@]3(C)CO2 NPC291548 n.a. CHEMBL509531 6537502 MOL010235 NPC291548 C56H92O29 1228.57 -8.872 4.43 -3.047 29 17 454.67 35 11 85 3 InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1 UVYVLBIGDKGWPX-XJVHMSFUSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4[C@H](O)[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC291638 n.a. CHEMBL364252 14414924 UNPD111432 NPC291638 C30H38O11 574.24 -0.4821 3.55 5.154 11 0 140.73 19 4 41 3 InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)26(39-20(5)34)29(15-36-17(2)31)24(40-27(35)21-11-9-8-10-12-21)14-22-25(38-19(4)33)30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22-,23+,24+,25-,26+,29-,30-/m1/s1 PBBYYGCXAHKQFJ-YLMNRMNTSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C NPC291977 n.a. CHEMBL2386339 73345866 UNPD219351 NPC291977 C32H36O11 596.23 -1.1647 3.77 4.027 5 2 139.21 20 4 43 0 InChI=1S/C32H36O11/c1-16-26(43-31(35)18-12-10-9-11-13-18)19-14-22(38-5)28(40-7)29(41-8)24(19)23-20(30(32(16,3)36)42-17(2)33)15-21(37-4)27(39-6)25(23)34/h9-16,26,30,34,36H,1-8H3/t16-,26-,30+,32-/m1/s1 VDIDGAGEAUSABP-INBMCWIZSA-N COc1cc2c(c(c1OC)OC)c1c(O)c(OC)c(cc1[C@@H]([C@]([C@@H]([C@H]2OC(=O)c1ccccc1)C)(C)O)OC(=O)C)OC NPC292374 n.a. CHEMBL3233980 14563760 ZINC000095914746 18456 NPC292374 C20H30O4 334.21 -1.2049 3.22 1.861 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-11-15-12(22)9-14-19(3)7-4-6-18(2,10-21)13(19)5-8-20(14,16(11)23)17(15)24/h12-15,17,21-22,24H,1,4-10H2,2-3H3/t12-,13+,14-,15+,17+,18+,19+,20+/m0/s1 QOCQIGXDJNSEGM-DTMCMCHMSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C NPC293642 n.a. CHEMBL93010 454254 UNPD10421 NPC293642 C24H28O6 412.19 0.6565 3.44 4.245 3 0 71.06 10 4 30 0 InChI=1S/C24H28O6/c1-7-8-15-11-17(26)29-23-18(15)22-16(9-10-24(5,6)30-22)21-19(23)20(28-14(4)25)12(2)13(3)27-21/h9-13,20H,7-8H2,1-6H3/t12-,13-,20+/m1/s1 UVGXEFBQPYOCKP-IZDJOXEWSA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](OC(=O)C)[C@@H]([C@H](O1)C)C NPC293850 n.a. CHEMBL1923102 56833962 UNPD205187 NPC293850 C20H28O8 396.18 -2.1049 2.78 -0.12 8 5 144.52 9 4 28 0 InChI=1S/C20H28O8/c1-7-4-10(22)17(26)19(2)9(7)5-11-20(3)12(14(24)18(27)28-11)8(6-21)13(23)15(25)16(19)20/h4,8-9,11-17,21,23-26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15+,16-,17-,19+,20+/m1/s1 AFJYIZMCHVBLPP-YREBFMARSA-N OC[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@]3([C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@@H]1[C@]2(C)[C@H](O)C(=O)C=C1C)C NPC293871 n.a. CHEMBL1385 9838394 UNPD194651 15741 NPC293871 C16H19NO3 273.14 -1.0986 2.78 0.823 2 2 50.72 3 4 20 0 InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13-,16-/m0/s1 AIXQQSTVOSFSMO-RBOXIYTFSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCNC2)C=C[C@@H](C1)O NPC295297 n.a. CHEMBL2386337 14992071 UNPD85766 NPC295297 C29H38O9 530.25 1.0503 3.66 3.087 3 1 101.91 20 3 38 0 InChI=1S/C29H38O9/c1-11-15(2)28(30)38-27-18-14-20(33-6)24(35-8)26(37-10)22(18)21-17(12-16(3)29(27,4)31)13-19(32-5)23(34-7)25(21)36-9/h11,13-14,16,27,31H,12H2,1-10H3/b15-11-/t16-,27-,29-/m0/s1 RHABJANPSGWEFC-MRFZJNLZSA-N C/C=C(\C(=O)O[C@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc(c(c2OC)OC)OC)OC)OC)/C NPC295312 n.a. CHEMBL460462 24970921 UNPD167335 NPC295312 C20H24O5 344.16 1.2652 3.11 1.535 5 1 72.83 2 3 25 0 InChI=1S/C20H24O5/c1-11-8-15-10-14(20(23)24-15)5-7-17(21)12(2)4-6-16-13(3)19(22)25-18(16)9-11/h9-10,15-18,21H,2-8H2,1H3/b11-9+/t15-,16-,17-,18+/m1/s1 VOJUAGSYDJPMCX-JUXQZVFASA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@H]2CCC(=C)[C@@H](CCC2=C[C@@H](C1)OC2=O)O NPC295664 n.a. CHEMBL188174 NA ZINC000014454968 NPC295664 C22H20O5 364.13 0.4724 3.33 6.146 5 1 80.67 9 3 27 1 InChI=1S/C22H20O5/c1-22(2,13-27-21(26)14-8-4-3-5-9-14)12-17-18(23)15-10-6-7-11-16(15)19(24)20(17)25/h3-11,25H,12-13H2,1-2H3 OYMXVGBCNMQSNT-UHFFFAOYSA-N O=C(c1ccccc1)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C NPC295898 n.a. CHEMBL3400666 10912909 UNPD193759 NPC295898 C16H12N2O3 280.08 -0.9738 2.67 2.151 4 0 51.54 3 4 21 0 InChI=1S/C16H12N2O3/c1-17-6-5-11-10-4-3-9(21-2)7-12(10)18-15(11)13(17)8-14(19)16(18)20/h3-8H,1-2H3 OXLYRYAVJWCSDD-UHFFFAOYSA-N COc1ccc2c(c1)n1c(=O)c(=O)cc3c1c2ccn3C NPC296522 n.a. CHEMBL3594243 UNPD84079 NPC296522 C15H22O3 250.16 0.4141 2.78 1.899 3 0 43.37 6 2 18 0 InChI=1S/C15H22O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,11,13-14H,4-5,7-8H2,1-3H3/t9-,11+,13+,14-/m0/s1 KVWUOMNJFDNWQM-FRJFDASCSA-N CC(=O)CCC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@@H]2C NPC29704 n.a. CHEMBL446222 25017176 UNPD17164 NPC29704 C33H38O8 562.26 -0.342 4.21 8.79 8 1 108.36 15 5 41 1 InChI=1S/C33H38O8/c1-20-16-18-24(38-21(2)34)32(5)29(40-30(37)23-14-10-7-11-15-23)27(26-28(36)33(20,32)41-31(26,3)4)39-25(35)19-17-22-12-8-6-9-13-22/h6-15,17,19-20,24,26-29,36H,16,18H2,1-5H3/b19-17+/t20-,24+,26-,27+,28-,29+,32+,33-/m1/s1 FXJPPIJUTVUQRL-NIQLMDKRSA-N O=C(O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@H]3C)OC(=O)C)OC2(C)C)/C=C/c1ccccc1 NPC29727 n.a. CHEMBL2386340 5317799 ZINC000070454391 NPC29727 C28H34O10 530.22 -0.7655 3.44 2.067 4 2 122.14 12 5 38 0 InChI=1S/C28H34O10/c1-13-8-15-9-18-22(37-12-36-18)24-19(15)20-16(10-17(32-5)21(33-6)23(20)34-7)25(27(13,3)30)38-26(29)28(4,31)14(2)11-35-24/h9-10,13-14,25,30-31H,8,11-12H2,1-7H3/t13-,14+,25-,27-,28+/m0/s1 VLLFEMVDMFTBHG-KMIFWYFFSA-N COc1c(OC)cc2c(c1OC)c1c3cc4c(c1OC[C@H]([C@@](C(=O)O[C@@H]2[C@@](C)(O)[C@H](C3)C)(C)O)C)OCO4 NPC298278 n.a. CHEMBL2431148 72702443 UNPD225859 NPC298278 C25H36O5 416.26 0.0138 3.66 4.222 5 1 76.13 9 5 30 0 InChI=1S/C25H36O5/c1-5-15(13-26)20-21(29-14(2)27)22-25(30-22)19-7-6-16-12-17(28)8-10-23(16,3)18(19)9-11-24(20,25)4/h5,13,16-22,28H,6-12H2,1-4H3/b15-5+/t16-,17+,18+,19-,20+,21-,22-,23+,24-,25-/m1/s1 CQIQFZVEWSZZEF-ODZCDXGJSA-N C/C=C(/[C@H]1[C@@H](OC(=O)C)[C@@H]2[C@]3([C@]1(C)CC[C@H]1[C@H]3CC[C@H]3[C@]1(C)CC[C@@H](C3)O)O2)\C=O NPC298783 n.a. CHEMBL471686 44573472 UNPD186827 NPC298783 C31H42O11 590.27 -2.1244 3.66 1.125 11 3 158.05 10 7 42 1 InChI=1S/C31H42O11/c1-15-8-24(40-16(2)33)31(37)27(39-15)41-22-10-18-4-5-20-19(29(18,14-32)12-23(22)42-31)6-7-28(3)26(17-9-25(35)38-13-17)21(34)11-30(20,28)36/h9,14-15,18-24,26-27,34,36-37H,4-8,10-13H2,1-3H3/t15-,18+,19+,20-,21-,22-,23-,24+,26+,27+,28-,29-,30+,31+/m1/s1 WUKLZVMMOYZVQR-MVELXVHSSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)O)C)O[C@@H](C[C@@H]4OC(=O)C)C NPC299948 n.a. CHEMBL225923 14314549 ZINC000028646804 NPC299948 C30H52O3 460.39 0.8209 4.43 9.572 3 3 60.69 15 5 33 1 InChI=1S/C30H52O3/c1-19(8-11-24(32)26(4,5)33)20-12-14-28(7)22-10-9-21-25(2,3)23(31)13-15-29(21)18-30(22,29)17-16-27(20,28)6/h19-24,31-33H,8-18H2,1-7H3/t19-,20-,21+,22+,23+,24+,27-,28+,29-,30+/m1/s1 BKRIPHYESIGPJC-FACDIJBUSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC[C@@H](C(O)(C)C)O NPC299990 n.a. CHEMBL1473842 360849 3412 NPC299990 C37H38N2O6 606.27 0.0749 4.65 6.025 2 0 61.86 6 7 45 1 InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3 YVPXVXANRNDGTA-UHFFFAOYSA-N COc1cc2CCN(C3c2cc1Oc1c2c(CCN(C2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc2c1OCO2)C NPC300179 n.a. CHEMBL256313 24770658 UNPD189005 NPC300179 C32H52O4 500.39 2.8809 4.54 10.397 4 2 66.76 16 5 36 1 InChI=1S/C32H52O4/c1-19(2)10-9-11-20(3)22-14-15-30(8)24-13-12-23-28(5,6)27(36-21(4)33)25(34)26(35)32(23)18-31(24,32)17-16-29(22,30)7/h10,20,22-27,34-35H,9,11-18H2,1-8H3/t20-,22-,23+,24+,25-,26+,27+,29-,30+,31+,32-/m1/s1 ZXSOZQFDXGTVED-ALLDTQKISA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)[C@@H](O)[C@@H](C2(C)C)OC(=O)C)C)C)C NPC300827 n.a. CHEMBL77199 14192854 ZINC000150338838 NPC300827 C37H46O10 650.31 1.7031 4.43 7.46 10 0 131.5 20 4 47 2 InChI=1S/C37H46O10/c1-20-28-17-27-18-29(43-22(3)38)21(2)33(36(27,7)8)34(45-24(5)40)35(46-25(6)41)37(28,9)31(44-23(4)39)19-30(20)47-32(42)16-15-26-13-11-10-12-14-26/h10-16,27-31,34-35H,1,17-19H2,2-9H3/b16-15+/t27-,28-,29+,30+,31+,34-,35+,37+/m1/s1 MIJTXBNFQDJTPL-PXORYUGNSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C([C@H](C[C@@H](C2)C1(C)C)OC(=O)C)C NPC301256 n.a. CHEMBL3600407 UNPD40097 NPC301256 C34H30O9 582.19 -1.6533 4.21 3.332 1 6 156.91 13 6 43 1 InChI=1S/C34H30O9/c1-16(2)3-9-24-33-29(26(40)15-27(42-33)23-10-8-20(36)14-25(23)39)31(41)30-28(18-11-21(37)13-22(38)12-18)32(43-34(24)30)17-4-6-19(35)7-5-17/h3-8,10-14,27-28,32,35-39,41H,9,15H2,1-2H3/t27-,28-,32+/m0/s1 WQIMBMVBFTYBSK-ALKXEMMNSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O)O)c1ccc(cc1O)O)C NPC302001 n.a. CHEMBL3114674 5317235 7415 NPC302001 C22H19NO5 377.13 -0.1591 3.22 3.566 2 0 49.39 4 6 28 0 InChI=1S/C22H19NO5/c1-3-24-22-19-13(6-7-16-21(19)28-11-25-16)14-5-4-12-8-17-18(27-10-26-17)9-15(12)20(14)23(22)2/h4-9,22H,3,10-11H2,1-2H3 FCEXWTOTHXCQCQ-UHFFFAOYSA-N CCOC1c2c3OCOc3ccc2c2c(N1C)c1cc3OCOc3cc1cc2 NPC302008 n.a. CHEMBL3233972 90670214 UNPD228267 NPC302008 C20H30O4 334.21 -0.8805 3.22 2.174 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-10-11-8-12(21)15-19(4)7-5-6-18(2,3)14(19)13(22)9-20(15,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-,17+,19+,20+/m0/s1 RFZAFMSAZOFRSM-CFVHAWITSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)C[C@H](O)[C@H]1[C@@]3(C)CCCC1(C)C)O NPC302041 n.a. CHEMBL441883 14524546 UNPD86785 NPC302041 C29H48O 412.37 2.6134 4.54 11.526 1 1 20.23 11 5 30 1 InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 XZEUYTKSAYNYPK-WXPWFURYSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C)C NPC302392 n.a. CHEMBL1774396 52952112 UNPD64037 NPC302392 C33H36O7 544.25 1.1067 4.32 6.382 6 0 95.34 9 7 40 1 InChI=1S/C33H36O7/c1-29(2)22-17-24(38-27(35)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)39-28(36)26-33(31,32)40-26/h6-10,12-14,16,18,21-22,24-26H,11,15,17H2,1-5H3/t21-,22+,24-,25+,26-,30-,31+,32+,33-/m1/s1 FJGQKVDLYYRRKR-VHSMAHMUSA-N O=C(c1ccccc1)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C NPC302449 n.a. CHEMBL1200401 3033050;45265653 NPC302449 C29H41NO4.ClH 503.28 0.8142 3.99 3.699 5 2 62.16 12 5 35 0 InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1 UAIXRPCCYXNJMQ-RZIPZOSSSA-N CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O.Cl NPC302527 n.a. CHEMBL179440 197001 ZINC000000338136 32820 NPC302527 C20H21NO4 339.15 -0.0116 3.11 2.164 1 0 40.16 5 5 25 0 InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1 WSVWKHTVFGTTKJ-AWEZNQCLSA-N COc1c(OC)cc2c3c1c1cc4OCOc4cc1C[C@@H]3N(CC2)C NPC30321 n.a. CHEMBL1813342 NA UNPD170143 NPC30321 C20H26O4 330.18 0.4943 3.22 4.389 4 1 71.44 7 3 24 0 InChI=1S/C20H26O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10,12,23H,6-9H2,1-5H3/t12-,20-/m0/s1 OUFALIMUAGMGPU-YUNKPMOVSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)C(C)C)C NPC303581 n.a. CHEMBL1339015 72616 ZINC000019632726 33566 NPC303581 C21H23NO5 369.16 -0.241 3.11 1.933 2 0 57.23 5 4 27 0 InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3 XPOJSWHIKCNLEQ-UHFFFAOYSA-N COc1cc2C(=O)Cc3ccc4c(c3CN(CCc2cc1OC)C)OCO4 NPC303777 n.a. CHEMBL3121589 76310822 ZINC000036413945 NPC303777 C30H48O5 488.35 1.0683 4.21 3.321 5 3 86.99 13 5 35 0 InChI=1S/C30H48O5/c1-16-13-19(25(33)27(4,5)34)35-20-15-30(8)17(23(16)20)14-18(31)24-28(6)11-10-22(32)26(2,3)21(28)9-12-29(24,30)7/h16,18-21,24-25,31,33-34H,9-15H2,1-8H3/t16-,18+,19+,20+,21+,24+,25-,28+,29+,30+/m1/s1 YNKJSQIXVXWFBK-SLGDLKFASA-N O[C@H]1CC2=C3[C@H](C)C[C@H](O[C@H]3C[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C)[C@H](C(O)(C)C)O NPC30443 n.a. CHEMBL269671 68827 ZINC000008143788 NPC30443 C15H22O5 282.15 0.8012 2.56 3.039 5 0 53.99 3 3 20 0 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 BLUAFEHZUWYNDE-NNWCWBAJSA-N O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC305847 n.a. CHEMBL560511 644073 NPC305847 C29H41NO4 467.3 0.8142 4.1 3.187 5 2 62.16 12 5 34 0 InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1 RMRJXGBAOAMLHD-IHFGGWKQSA-N CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O NPC306001 n.a. CHEMBL1479301 24791028 20797 NPC306001 C46H57NO14 847.38 -2.4011 4.87 5.85 15 4 224.78 28 6 61 3 InChI=1S/C46H57NO14/c1-8-9-12-21-33(51)47-35(28-17-13-10-14-18-28)36(52)42(55)59-30-23-46(56)40(60-41(54)29-19-15-11-16-20-29)38-44(7,31(50)22-32-45(38,24-57-32)61-27(4)49)39(53)37(58-26(3)48)34(25(30)2)43(46,5)6/h10-11,13-20,30-32,35-38,40,50,52,56H,8-9,12,21-24H2,1-7H3,(H,47,51)/t30-,31-,32+,35-,36+,37+,38?,40-,44+,45-,46+/m0/s1 BEHTXUBGUDGCNQ-QJUJXNPASA-N CCCCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O NPC308140 n.a. CHEMBL2071191 70688903 UNPD6428 NPC308140 C57H92O25 1176.59 -6.5026 4.98 -0.094 25 14 384.75 37 10 82 3 InChI=1S/C57H92O25/c1-21(20-72-51-43(67)41(65)38(62)33(18-58)78-51)8-11-31-22(2)35-32(77-31)17-30-28-10-9-26-16-27(12-14-56(26,6)29(28)13-15-57(30,35)7)76-55-50(82-53-45(69)40(64)37(61)24(4)74-53)47(71)49(34(19-59)79-55)81-54-46(70)42(66)48(25(5)75-54)80-52-44(68)39(63)36(60)23(3)73-52/h9,21,23-25,27-30,32-55,58-71H,8,10-20H2,1-7H3/t21-,23+,24+,25+,27+,28-,29+,30+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54+,55-,56+,57+/m1/s1 MOSQNTRCEDPVHL-MZUJVJCZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC308191 n.a. CHEMBL2430127 56841025 ZINC000103148839 11058 NPC308191 C36H58O6 586.42 -4.1511 4.76 9.868 6 3 104.06 25 4 42 2 InChI=1S/C36H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h21-22,25,27-28,30-31,33,37,39,41H,6-20,23H2,1-5H3/t25-,27+,28-,30+,31-,33+,35+,36+/m1/s1 DOSPRDHNGNPKKJ-BYPUAWAASA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)CO)C NPC308267 n.a. CHEMBL453019 4970 UNPD76793 23665 NPC308267 C20H19NO5 353.13 -0.4401 3 1.86 2 0 57.23 1 5 26 0 InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 GPTFURBXHJWNHR-UHFFFAOYSA-N CN1CCc2cc3OCOc3cc2C(=O)Cc2c(C1)c1OCOc1cc2 NPC30846 n.a. CHEMBL1629875 NA UNPD189119 NPC30846 C38H50O7 618.36 4.2193 4.87 7.525 5 4 132.13 24 3 45 2 InChI=1S/C38H50O7/c1-22(2)10-13-27-21-37(18-17-25(7)28(39)14-11-23(3)4)33(43)31(32(42)26-12-15-29(40)30(41)20-26)34(44)38(35(37)45,36(27,8)9)19-16-24(5)6/h10-12,15-17,20,27-28,39-41,43H,13-14,18-19,21H2,1-9H3/b25-17+/t27-,28+,37+,38-/m1/s1 ONKOOMBIYOLKEL-MCDUMTBSSA-N CC(=CC[C@@H]1C[C@@]2(C/C=C(/[C@H](CC=C(C)C)O)\C)C(=C(C(=O)[C@@](C1(C)C)(C2=O)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)O)C NPC309278 n.a. CHEMBL506321 44566783 UNPD65320 NPC309278 C52H86O23 1078.56 -6.5685 4.65 0.955 23 13 355.29 35 9 75 3 InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1 LOSNTJHBTWBJCC-QTGARSGCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC309493 n.a. CHEMBL1784242 54586888 UNPD162023 NPC309493 C28H44O4 444.32 0.7085 4.1 5.65 4 2 58.92 8 6 32 1 InChI=1S/C28H44O4/c1-16-15-28(32-24(16,2)3)27(6,30)23-22(31-28)14-21-19-8-7-17-13-18(29)9-11-25(17,4)20(19)10-12-26(21,23)5/h7,16,18-23,29-30H,8-15H2,1-6H3/t16-,18-,19+,20-,21-,22-,23-,25-,26-,27+,28-/m0/s1 ODXLMGUHUFYBLH-YTGINPHMSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@@](C)(O)[C@]2(O3)C[C@@H](C(O2)(C)C)C)C)C1)C NPC311858 n.a. CHEMBL430750 9886692 ZINC000013282468 NPC311858 C22H18N2O5 390.12 -1.2079 3.11 2.444 7 0 85.8 5 5 29 0 InChI=1S/C22H18N2O5/c1-3-22(29-12(2)25)16-9-18-19-14(8-13-6-4-5-7-17(13)23-19)10-24(18)20(26)15(16)11-28-21(22)27/h4-9H,3,10-11H2,1-2H3/t22-/m0/s1 ASVIEXKOXDCZDF-QFIPXVFZSA-N CC[C@@]1(OC(=O)C)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O NPC311973 n.a. CHEMBL463946 9938773 UNPD188076 NPC311973 C37H40N2O6 608.29 -0.1345 4.65 5.579 2 1 72.86 9 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)17-23-8-11-31(41-3)33(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)19-30(40)36(43-5)37(35)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 VXPVPAHQYCJDTP-WDYNHAJCSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)O)C NPC312042 n.a. CHEMBL564182 45267918 UNPD90624 NPC312042 C15H18O5 278.12 -0.042 2.56 1.232 5 0 65.13 2 4 20 0 InChI=1S/C15H18O5/c1-7-12-9-5-8(14(17)18-9)3-4-11-15(2,20-11)6-10(12)19-13(7)16/h5,7,9-12H,3-4,6H2,1-2H3/t7-,9-,10+,11+,12+,15+/m1/s1 ZJYZCTMFZPNBLL-XVLXIPNNSA-N C[C@H]1C(=O)O[C@@H]2[C@@H]1[C@H]1C=C(C(=O)O1)CC[C@H]1[C@@](C2)(C)O1 NPC312273 n.a. CHEMBL3600406 UNPD112296 NPC312273 C34H30O8 566.19 -1.193 4.32 4.295 1 5 136.68 12 6 42 0 InChI=1S/C34H30O8/c1-17(2)3-12-25-33-29(26(39)16-27(41-33)18-4-8-21(35)9-5-18)31(40)30-28(20-13-23(37)15-24(38)14-20)32(42-34(25)30)19-6-10-22(36)11-7-19/h3-11,13-15,27-28,32,35-38,40H,12,16H2,1-2H3/t27-,28-,32+/m0/s1 OEYSIPNWFNKKRF-ALKXEMMNSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O)O)c1ccc(cc1)O)C NPC312870 n.a. CHEMBL1604074 251561 NPC312870 C21H24N2O3 352.18 -0.6544 3.22 3.069 5 1 54.56 4 5 26 0 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3 GRTOGORTSDXSFK-UHFFFAOYSA-N COC(=O)C1=COC(C2C1CC1N(C2)CCc2c1[nH]c1c2cccc1)C NPC312918 n.a. CHEMBL1588263 11957301 UNPD22742 585 NPC312918 C18H17NO4 311.12 -0.956 2.89 1.406 1 2 59.95 3 5 23 0 InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m1/s1 VYJUHRAQPIBWNV-GFCCVEGCSA-N COc1cc2c(cc1O)C[C@@H]1c3c2c2OCOc2cc3CCN1 NPC313528 n.a. CHEMBL1599911 3381 NPC313528 C24H30F2O6 452.2 -0.293 3.22 1.153 6 2 93.06 10 5 32 0 InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3 FEBLZLNTKCEFIT-UHFFFAOYSA-N OCC(=O)C12OC(OC1CC1C2(C)CC(O)C2(C1CC(C1=CC(=O)C=CC21C)F)F)(C)C NPC313673 n.a. CHEMBL1628670 10130594 NPC313673 C14H18N2 214.15 -1.0493 2.78 2.311 2 1 15.27 0 4 16 0 InChI=1S/C14H18N2/c1-3-10-9-15-7-8-16-13-6-2-4-11(13)12(5-1)14(10)16/h1,3,5,11,13,15H,2,4,6-9H2/t11-,13-/m1/s1 XOSKJKGKWRIMGV-DGCLKSJQSA-N C1C[C@@H]2[C@H](C1)c1c3N2CCNCc3ccc1 NPC313921 n.a. CHEMBL1733059 104830 NPC313921 C27H34O9 502.22 -0.3792 3.44 2.393 9 1 120.89 4 5 36 0 InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3 NLUGUZJQJYVUHS-UHFFFAOYSA-N O=C1C=CC=CC(=O)OCCC(C(C(=O)OCC23C4(C(O1)CC(C14CO1)OC3C=C(CC2)C)C)O)C NPC314333 n.a. CHEMBL1418171 5315744 NPC314333 C21H24N2O2 336.18 0.0568 3.33 3.136 4 1 45.33 5 3 25 0 InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19-,21+/m1/s1 CMKFQVZJOWHHDV-QYWJTTNJSA-N CCC1=CC2CN3[C@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2 NPC316181 n.a. CHEMBL90124 4330531 NPC316181 C20H16N2O5 364.11 -2.0473 2.89 0.959 6 2 99.96 4 5 27 0 InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3 HAWSQZCWOQZXHI-UHFFFAOYSA-N CCC1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)O NPC317145 n.a. CHEMBL367260 5422 NPC317145 C38H42N2O6 622.3 0.274 4.76 6.098 2 0 61.86 10 6 46 1 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3 WVTKBKWTSCPRNU-UHFFFAOYSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C4Cc1ccc(Oc4cc(CC3N(CC2)C)ccc4OC)cc1)C NPC317635 n.a. CHEMBL2376814 50900411 NPC317635 C30H42O9 546.28 -2.8365 3.77 3.545 9 2 116.21 8 8 39 0 InChI=1S/C30H42O9/c1-15(2)26-13-17(4)29-19-21(26)35-28(38-26,39-29)12-10-8-6-7-9-11-16(3)18-20(29)30(24(33)36-25(18,5)37-30)23(32)27(14-31)22(19)34-27/h16-23,31-32H,1,6-14H2,2-5H3/t16-,17-,18-,19-,20+,21-,22+,23-,25+,26-,27+,28?,29-,30+/m1/s1 XRYQMTUHMOLDGS-STHVRRCPSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]6([C@@H]2O)O[C@](OC6=O)([C@@H]1[C@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C NPC317671 n.a. CHEMBL288949 3002102 NPC317671 C41H26O26 934.07 -8.0607 3.11 -2.766 11 16 455.18 16 8 67 2 InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11?,31-,34?,35?,36?/m0/s1 UDYKDZHZAKSYCO-KCPYMCPDSA-N O=C1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)OC2C2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)OC2[C@@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O NPC318575 n.a. CHEMBL1821989 56678990 NPC318575 C26H30O4 406.21 -1.287 3.88 8.039 2 1 55.76 9 4 30 1 InChI=1S/C26H30O4/c27-24(28)11-9-16-18-7-8-19-20(16)13-21-17(25(18)26(19)21)5-3-1-2-4-15-6-10-22-23(12-15)30-14-29-22/h6-12,16-21,25-26H,1-5,13-14H2,(H,27,28)/b11-9+/t16-,17-,18-,19+,20-,21-,25+,26-/m0/s1 JEVKBOABRNPNLG-VLZOBNMESA-N OC(=O)/C=C/[C@H]1[C@@H]2C=C[C@@H]3[C@H]1C[C@H]1[C@@H]([C@H]2[C@@H]31)CCCCCc1ccc2c(c1)OCO2 NPC319549 n.a. CHEMBL175858 3628 NPC319549 C29H39NO9 545.26 -0.8768 3.55 2.029 8 2 123.99 17 5 39 1 InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3 HYFHYPWGAURHIV-UHFFFAOYSA-N COC(=O)CC(C(=O)OC1C(=CC23C1c1cc4OCOc4cc1CCN3CCC2)OC)(CCCC(O)(C)C)O NPC322546 n.a. CHEMBL1774400 52952323 NPC322546 C34H46O9 598.31 0.3392 4.21 3.442 8 0 110.5 18 6 43 0 InChI=1S/C34H46O9/c1-9-17(2)31(37)43-25-14-24(41-19(4)35)32(5)16-40-28-29(32)33(25,6)23(13-26(36)38-8)34(7)27-18(3)21(20-10-11-39-15-20)12-22(27)42-30(28)34/h10-11,15,17,21-25,28-30H,9,12-14,16H2,1-8H3/t17?,21-,22-,23-,24-,25+,28-,29+,30-,32-,33+,34-/m1/s1 SIEHUSRDVBNRGT-GRBUMBGESA-N COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)C(CC)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C NPC323821 n.a. CHEMBL143600 44361173 NPC323821 C24H30O11 494.18 -1.7572 2.89 0.274 11 3 165.89 12 5 35 1 InChI=1S/C24H30O11/c1-5-13(26)35-16-18-23-8-33-24(18,21(31)32-4)19(29)15(28)17(23)22(3)7-11(25)14(27)9(2)10(22)6-12(23)34-20(16)30/h10,12,15-19,27-29H,5-8H2,1-4H3/t10-,12+,15+,16+,17+,18+,19-,22-,23+,24-/m0/s1 JMNCUIIGFZOUJI-WUXZYLOCSA-N CCC(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](OC3)(C(=O)OC)[C@H]([C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=C(C(=O)C1)O)C)C)O)O NPC324001 n.a. CHEMBL3121590 76310823 NPC324001 C32H50O6 530.36 1.4474 4.32 4.061 6 2 93.06 15 5 38 0 InChI=1S/C32H50O6/c1-17-14-21(27(29(5,6)36)37-18(2)33)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23+,26+,27-,30+,31+,32+/m1/s1 KFWYQAKZMXFEFB-XKFNBYHKSA-N CC(=O)O[C@@H](C(O)(C)C)[C@@H]1C[C@@H](C)C2=C3[C@@](C[C@@H]2O1)(C)[C@@]1(C)CC[C@@H]2[C@]([C@@H]1[C@H](C3)O)(C)CCC(=O)C2(C)C NPC32494 n.a. CHEMBL2062866 70686496 ZINC000103002667 NPC32494 C21H26O8 406.16 0.8661 2.89 1.794 8 1 108.36 11 3 29 0 InChI=1S/C21H26O8/c1-11(2)18(23)27-15-8-12(3)21(25)7-6-20(5,29-21)9-16-17(15)14(19(24)28-16)10-26-13(4)22/h9,12,15,25H,1,6-8,10H2,2-5H3/b16-9+/t12-,15+,20-,21+/m1/s1 YKIDGUZXBGGNBZ-GUNZAYKBSA-N CC(=O)OCC1=C2[C@@H](OC(=O)C(=C)C)C[C@@H](C)[C@]3(O[C@](/C=C\2/OC1=O)(C)CC3)O NPC327623 n.a. CHEMBL1821990 56658431 NPC327623 C26H33NO3 407.25 -0.664 3.88 6.949 2 1 51.05 10 4 30 1 InChI=1S/C26H33NO3/c1-14(2)12-27-26(28)25-18-8-7-17-20(25)11-19-16(23(18)24(17)19)5-3-4-15-6-9-21-22(10-15)30-13-29-21/h6-10,14,16-20,23-25H,3-5,11-13H2,1-2H3,(H,27,28)/t16-,17+,18-,19-,20-,23-,24-,25-/m0/s1 MZNYKIXDEPFZJF-VOMQUASUSA-N CC(CN=C([C@H]1[C@H]2C=C[C@@H]3[C@@H]1C[C@H]1[C@@H]([C@@H]2[C@@H]31)CCCc1ccc2c(c1)OCO2)O)C NPC328107 n.a. CHEMBL445779 NA NPC328107 C37H54O5 578.4 -2.1165 4.98 13.473 5 1 80.67 24 3 42 2 InChI=1S/C37H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(38)42-26-27(2)32-34(39)29-23-24-30-28(21-20-25-37(30,3)4)33(29)36(41)35(32)40/h12-13,23-24,27,40H,5-11,14-22,25-26H2,1-4H3/b13-12- ZDZOJQPZBICBMD-SEYXRHQNSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C1=C(O)C(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C NPC329008 n.a. CHEMBL2376813 44613292 NPC329008 C30H42O9 546.28 -2.8365 3.77 3.545 9 2 116.21 8 8 39 0 InChI=1S/C30H42O9/c1-15(2)26-13-17(4)29-19-21(26)35-28(38-26,39-29)12-10-8-6-7-9-11-16(3)18-20(29)30(24(33)36-25(18,5)37-30)23(32)27(14-31)22(19)34-27/h16-23,31-32H,1,6-14H2,2-5H3/t16-,17+,18+,19+,20-,21+,22-,23+,25-,26+,27-,28?,29+,30-/m0/s1 XRYQMTUHMOLDGS-AIOQNSAXSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]6([C@@H]2O)O[C@](OC6=O)([C@@H]1[C@@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C NPC33011 n.a. CHEMBL512406 UNPD161088 NPC33011 C17H15NO3 281.11 -1.1408 2.89 2.173 2 2 69.89 2 3 21 0 InChI=1S/C17H15NO3/c19-14-2-1-11-9-17(21)16-4-3-15(20)7-12(16)5-6-18-10-13(11)8-14/h1-4,7-8,10,19-20H,5-6,9H2/b18-10+ PNWFFHDUJSJLLU-VCHYOVAHSA-N Oc1ccc2c(c1)/C=N/CCc1c(C(=O)C2)ccc(c1)O NPC33256 n.a. CHEMBL457606 441594 ZINC000053276060 NPC33256 C17H17NO5 315.11 -0.6565 2.67 0.352 4 1 68.23 2 5 23 0 InChI=1S/C17H17NO5/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+/m0/s1 DGQPIOQRPAGNGB-DANNLKNASA-N CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@H]12)c1cc2OCOc2cc1C(=O)O3)O NPC33372 n.a. CHEMBL400128 44445494 6867 NPC33372 C45H53NO14 831.35 -0.2695 4.76 4.887 15 4 224.78 26 6 60 2 InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9-/t29-,30+,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1 DBXFAPJCZABTDR-GHSSGWPPSA-N C/C=C(\C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O)/C NPC3375 n.a. CHEMBL402782 821366 ZINC000019913251 NPC3375 C19H21NO4 327.15 -0.6163 3 1.283 3 1 59 6 4 24 0 InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m0/s1 GVTRUVGBZQJVTF-ORAYPTAESA-N COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C NPC33902 n.a. CHEMBL2316502 46203429 UNPD221073 NPC33902 C18H17NO2 279.13 -0.1294 3.11 3.733 1 1 32.7 4 4 21 0 InChI=1S/C18H17NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,9-10,20H,7-8H2,1-2H3 PJGGFHCGDNFLRX-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1cc3N(CC2)C NPC33913 n.a. CHEMBL3356400 UNPD41560 NPC33913 C27H42O2 398.32 1.5903 4.21 7.691 2 1 37.3 10 4 29 1 InChI=1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h6-7,11,17-18,20-24,28H,8-10,12-16H2,1-5H3/b11-6+/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 VMXMLOFNEQBYHM-INVHITAPSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/C(=O)C(C)C)C)C)C1)C NPC3436 n.a. CHEMBL2062869 70696890 UNPD896 NPC3436 C17H22O7 338.14 -0.657 2.56 0.581 7 2 102.29 8 3 24 0 InChI=1S/C17H22O7/c1-9-6-12(19)14-11(8-22-10(2)18)15(20)23-13(14)7-16(3)4-5-17(9,21)24-16/h7,9,12,19,21H,4-6,8H2,1-3H3/b13-7+/t9-,12+,16-,17+/m1/s1 LGGOIMAXQUUDCN-JHVPGQBHSA-N CC(=O)OCC1=C2[C@@H](O)C[C@@H](C)[C@]3(O[C@](/C=C\2/OC1=O)(C)CC3)O NPC35498 n.a. CHEMBL1978882 5140086 14842 NPC35498 C15H14O6 290.08 0.1458 2.45 0.274 6 0 77.66 1 5 21 0 InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3 JRZGAAFGODYEEA-UHFFFAOYSA-N O=C1OC2C=C1C1OC1C1OC1(CC1C2C(=C)C(=O)O1)C NPC35501 n.a. CHEMBL192847 15223670 11074 NPC35501 C25H24O5 404.16 0.4517 3.66 5.64 2 1 64.99 6 5 30 1 InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3 BXENDTPSKAICGV-UHFFFAOYSA-N CC1Oc2c3C=CC(Oc3c3c(c2C(C1C)O)oc(=O)cc3c1ccccc1)(C)C NPC35702 n.a. CHEMBL3325469 UNPD64095 NPC35702 C25H24O12 516.13 -2.3865 2.89 1.085 8 7 211.28 16 3 37 1 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25-/m1/s1 UFCLZKMFXSILNL-JFZVQIRRSA-N O=C(O[C@@H]1[C@H](O)C[C@](C[C@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC36321 n.a. CHEMBL457155 10696098 UNPD73151 NPC36321 C30H40O5 480.29 2.0749 4.21 5.523 5 0 69.67 9 6 35 1 InChI=1S/C30H40O5/c1-16(2)13-17(31)14-18-24-21(34-25(18)32)15-29(5)20-7-8-22-27(3,19(20)9-12-28(24,29)4)11-10-23-30(22,6)26(33)35-23/h7,13,18-19,21-24H,8-12,14-15H2,1-6H3/t18-,19+,21+,22-,23-,24-,27-,28+,29-,30+/m1/s1 UAKRLLAUOQEYFN-PQNCNOJFSA-N CC(=CC(=O)C[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@]4(C)C(=O)O3)[C@]1(C2)C)C NPC36607 n.a. CHEMBL290758 10260022 ZINC000169368408 14731 NPC36607 C47H59NO14 861.39 -2.7399 4.98 5.508 15 3 212.5 29 6 62 3 InChI=1S/C47H59NO14/c1-9-10-13-22-34(52)48(8)36(29-18-14-11-15-19-29)37(53)43(56)60-31-24-47(57)41(61-42(55)30-20-16-12-17-21-30)39-45(7,32(51)23-33-46(39,25-58-33)62-28(4)50)40(54)38(59-27(3)49)35(26(31)2)44(47,5)6/h11-12,14-21,31-33,36-39,41,51,53,57H,9-10,13,22-25H2,1-8H3/t31-,32-,33+,36-,37+,38+,39-,41-,45+,46-,47+/m0/s1 LJTMOSWWGSCCPR-AMMYIWEDSA-N CCCCCC(=O)N([C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)C NPC37428 n.a. CHEMBL422798 455249 UNPD72175 NPC37428 C25H24O5 404.16 0.4517 3.66 5.64 2 1 64.99 6 5 30 1 InChI=1S/C25H24O5/c1-13-14(2)28-22-16-10-11-25(3,4)30-23(16)19-17(15-8-6-5-7-9-15)12-18(26)29-24(19)20(22)21(13)27/h5-14,21,27H,1-4H3/t13-,14-,21-/m1/s1 BXENDTPSKAICGV-ZMOMAAQPSA-N C[C@H]1Oc2c3C=CC(Oc3c3c(c2[C@@H]([C@@H]1C)O)oc(=O)cc3c1ccccc1)(C)C NPC37787 n.a. CHEMBL3632952 NA UNPD140383 NPC37787 C32H52O6 532.38 1.254 4.32 4.651 6 3 104.06 19 4 38 0 InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27+,30+,31+,32+/m1/s1 WXHUQVMHWUQNTG-GLHMJAHESA-N CC(=O)O[C@H](C(O)(C)C)[C@H](C[C@H](C1=C2C[C@H](O)[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C)O NPC38141 n.a. CHEMBL255515 24800716 UNPD72314 NPC38141 C20H32O3 320.24 -0.0763 3.33 2.821 3 3 60.69 6 4 23 0 InChI=1S/C20H32O3/c1-12-13-4-5-16-19(3)10-14(22)9-18(2,11-21)15(19)6-7-20(16,8-13)17(12)23/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14-,15-,16+,17+,18-,19-,20-/m1/s1 SLPJNFMUVKAIQK-QZUIZHQGSA-N OC[C@@]1(C)C[C@@H](O)C[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)C(=C)[C@@H]3O)C NPC38376 n.a. CHEMBL3613718 UNPD24137 NPC38376 C36H58O8 618.41 -0.6093 4.54 5.92 8 5 128.84 15 7 44 1 InChI=1S/C36H58O8/c1-20-26(39)27(40)28(41)29(43-20)44-25-10-11-31(4)21(32(25,5)18-37)8-12-33(6)22(31)9-13-36-23-16-30(2,3)14-15-35(23,19-42-36)24(38)17-34(33,36)7/h9,13,20-29,37-41H,8,10-12,14-19H2,1-7H3/t20-,21-,22-,23-,24-,25+,26+,27+,28-,29+,31+,32+,33-,34+,35-,36+/m1/s1 WSSVJIGMYVWUJL-PSLKBDIJSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O NPC38468 n.a. CHEMBL388727 7251185 ZINC000004492886 NPC38468 C15H20O3 248.14 1.7578 2.78 2.449 3 0 38.83 2 3 18 0 InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 KTEXNACQROZXEV-PVLRGYAZSA-N C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 NPC3898 n.a. CHEMBL184182 NA ZINC000014686391 NPC3898 C28H26O7 474.17 0.3688 3.77 6.633 5 1 99.13 13 4 35 1 InChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,31H,14-15H2,1-4H3 DSDQYPOXSDSSCO-UHFFFAOYSA-N COc1c(cc(c2c1cccc2)OC)C(=O)OCC(CC1=C(O)C(=O)c2c(C1=O)cccc2)(C)C NPC3906 n.a. CHEMBL527025 244898 ZINC000001756103 25556 NPC3906 C22H25NO6 399.17 -1.1088 3.11 0.56 4 1 86.58 11 4 29 0 InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13+,18-/m1/s1 VKPVZFOUXUQJMW-FHSNZYRGSA-N COC1=C[C@H]2[C@@H](C1=O)C1=C2c2c(CC[C@@H]1N=C(O)C)cc(c(c2OC)OC)OC NPC39549 n.a. CHEMBL3577081 UNPD224904 NPC39549 C27H32O6 452.22 1.4348 3.77 4.83 6 2 93.06 11 4 33 0 InChI=1S/C27H32O6/c1-17-9-8-12-20-25(2,14-13-18-15-21(28)32-16-18)27(4,31)22(29)23(26(17,20)3)33-24(30)19-10-6-5-7-11-19/h5-7,9-11,13-15,20,22-23,29,31H,8,12,16H2,1-4H3/b14-13+/t20-,22+,23+,25-,26+,27+/m1/s1 KLMMDOWRUHAJIA-VGEMKEAXSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)O)OC(=O)c1ccccc1)C NPC40037 n.a. CHEMBL122787 5491616 ZINC000013864652 NPC40037 C23H20O7 408.12 -0.3911 3.22 2.241 1 1 83.45 7 5 30 0 InChI=1S/C23H20O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,24H,10H2,1-4H3 HDDUSYQWBVKRGV-UHFFFAOYSA-N COc1cc2OCc3c(c2cc1OC)c(=O)c1c(o3)c2C=CC(Oc2cc1O)(C)C NPC40089 n.a. CHEMBL1765391 54580250 ZINC000071318051 NPC40089 C33H36O8 560.24 2.134 4.21 2.525 5 2 119.36 14 4 41 0 InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,22+,32+,33-/m1/s1 COVMVPHACFXMAX-OYNOKLRGSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)C=C2)O)C NPC40133 n.a. CHEMBL3613726 21637630 UNPD121101 NPC40133 C44H70O14 822.48 -1.9771 4.76 4.265 14 7 214.06 23 8 58 2 InChI=1S/C44H70O14/c1-22-30(48)35(58-36-33(51)32(50)31(49)24(56-36)19-53-23(2)46)34(52)37(55-22)57-29-11-12-39(5)25(40(29,6)20-45)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-54-44)28(47)18-42(41,44)8/h10,14,22,24-37,45,47-52H,9,11-13,15-21H2,1-8H3/t22-,24-,25-,26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,36+,37+,39+,40+,41-,42+,43-,44+/m1/s1 WDWZBAMDKXKRBA-YBZZVAQVSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O NPC40138 n.a. CHEMBL2376820 73350391 UNPD221281 23750 NPC40138 C34H36O10 604.23 -1.8601 4.1 4.843 10 3 144.28 12 8 44 0 InChI=1S/C34H36O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-14,18-19,22-23,25-27,29,35,38-39H,1,15-16H2,2-4H3/t18-,19+,22+,23-,25+,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1 PDCNPZNDXUXVKI-URAILZDISA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)[C@H](C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 NPC40702 n.a. CHEMBL487203 5488919 ZINC000001280637 41041 NPC40702 C16H10O8 330.04 -1.2064 2.34 0.134 2 2 111.52 6 4 24 0 InChI=1S/C16H10O8/c1-21-11-7(17)3-5-9-10-6(15(19)23-13(9)11)4-8(18)12(22-2)14(10)24-16(5)20/h3-4,17-18H,1-2H3 KLAGYIBJNXLDTL-UHFFFAOYSA-N COc1c(O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC NPC4115 n.a. CHEMBL564129 44179177 UNPD40014 NPC4115 C23H34O5 390.24 -0.5254 3.44 2.142 5 2 75.99 7 5 28 0 InChI=1S/C23H34O5/c1-11-17-12(24)9-14-22(6)8-7-15(25)20(2,3)13(22)10-16-23(14,18(11)26)19(17)28-21(4,5)27-16/h12-17,19,24-25H,1,7-10H2,2-6H3/t12-,13+,14-,15+,16+,17+,19+,22+,23-/m0/s1 GOYFWJSFOLAGQI-KSTWMERRSA-N O[C@H]1C[C@H]2[C@]3(C)CC[C@H](C([C@H]3C[C@@H]3[C@]42[C@@H]([C@@H]1C(=C)C4=O)OC(O3)(C)C)(C)C)O NPC41376 n.a. CHEMBL503363 44143978 11744 NPC41376 C36H36N2O5 576.26 0.2235 4.65 6.078 2 0 52.63 6 7 43 1 InChI=1S/C36H36N2O5/c1-37-15-13-23-8-12-29-34-32(23)27(37)18-22-7-11-28(39-3)30(19-22)41-25-9-5-21(6-10-25)17-26-33-24(14-16-38(26)2)20-31(40-4)35(42-29)36(33)43-34/h5-12,19-20,26-27H,13-18H2,1-4H3/t26-,27-/m0/s1 IGGMWDYWFSLMOW-SVBPBHIXSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc3c1c1Oc4c5[C@H](C2)N(C)CCc5ccc4Oc1c(c3)OC NPC41843 n.a. CHEMBL1163555 46848676 UNPD133179 NPC41843 C36H60O9 636.42 -1.0952 4.43 4.791 9 6 156.91 21 6 45 1 InChI=1S/C36H60O9/c1-18(2)20(38)9-8-19(3)27-21(39)14-33(6)24-11-10-23-32(4,5)26(45-31-30(43)29(42)28(41)22(16-37)44-31)12-13-35(23)17-36(24,35)15-25(40)34(27,33)7/h18-19,21-31,37,39-43H,8-17H2,1-7H3/t19-,21+,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1 AGMJUPUULBHOMX-ISCWGGDJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H](C2(C)C)CC[C@@H]2[C@@]4(C3)C[C@H](O)[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@H](CCC(=O)C(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC42663 n.a. CHEMBL507220 3084718 UNPD110704 NPC42663 C37H40N2O6 608.29 -0.1345 4.65 5.579 2 1 72.86 9 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1 YJRWQNIRFXVBRB-VMPREFPWSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC)C NPC42670 n.a. CHEMBL448177 15118545 UNPD3146 NPC42670 C29H40O10 548.26 -2.5035 3.55 1.243 10 4 151.98 8 7 39 0 InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)19(10-22(31)28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22-,23+,25+,26-,27-,28-,29+/m1/s1 ZABRUXSLNOYHLJ-QQIHNUQVSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)[C@H](O)C[C@@H]2C1=CC(=O)OC1)C)C NPC4341 n.a. CHEMBL412737 10461751 UNPD130197 NPC4341 C35H40O11 636.26 -0.492 4.1 7.9 11 0 140.73 19 5 46 3 InChI=1S/C35H40O11/c1-20-17-27(44-31(39)24-13-9-7-10-14-24)30(43-23(4)38)34(19-41-21(2)36)28(45-32(40)25-15-11-8-12-16-25)18-26-29(42-22(3)37)35(20,34)46-33(26,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26-,27+,28+,29-,30+,34-,35-/m1/s1 NDGSLRUFUIEVLM-HDWLWNEUSA-N CC(=O)OC[C@@]12[C@@H](OC(=O)c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@H](C[C@@H]([C@@H]1OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)C NPC44298 n.a. CHEMBL3613721 21637634 UNPD156095 NPC44298 C44H70O14 822.48 -1.9771 4.76 4.265 14 7 214.06 23 8 58 2 InChI=1S/C44H70O14/c1-22-30(49)34(58-37-35(55-23(2)47)32(51)31(50)24(19-45)56-37)33(52)36(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1-8H3/t22-,24-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34+,35-,36+,37+,39+,40+,41-,42+,43-,44+/m1/s1 SRKDRDBFLMDBPW-GXPBSCBUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C NPC44649 n.a. CHEMBL1651043 53316924 UNPD46625 NPC44649 C33H46N2O4 534.35 0.5715 4.43 5.23 6 3 85.52 13 6 39 1 InChI=1S/C33H46N2O4/c1-20(35(5)6)27-25(37)18-32(4)23-16-24(36)28-30(2)19-39-33(28,17-22(23)12-14-31(27,32)3)15-13-26(30)34-29(38)21-10-8-7-9-11-21/h7-13,15,20,23-28,36-37H,14,16-19H2,1-6H3,(H,34,38)/t20-,23+,24-,25+,26-,27-,28-,30+,31+,32-,33+/m0/s1 FBMFMDSVTBIJPB-CKTRUMDJSA-N CN([C@H]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC=C1[C@H]2C[C@H](O)[C@@H]2[C@]3(C1)C=C[C@@H]([C@]2(CO3)C)N=C(c1ccccc1)O)C)C)C NPC45256 n.a. CHEMBL345083 2240 NPC45256 C15H22O5 282.15 0.8012 2.56 3.039 5 0 53.99 3 3 20 0 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3 BLUAFEHZUWYNDE-UHFFFAOYSA-N O=C1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3 NPC453583 n.a. CHEMBL311251 6440548 NPC453583 C43H51NO13 789.34 -0.6486 4.65 4.576 14 5 218.71 24 6 57 2 InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1 ADDGUHVEJPNWQZ-GJKIWTKTSA-N C/C=C(/C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)O)\C NPC45947 n.a. CHEMBL484254 10444597 ZINC000013456540 7099 NPC45947 C15H18O3 246.13 1.2261 2.78 1.586 2 0 42.74 2 3 18 0 InChI=1S/C15H18O3/c1-8-4-11(16)14-10(3)7-17-12(14)6-9(2)15-13(5-8)18-15/h7-8,13,15H,2,4-6H2,1,3H3/t8-,13-,15-/m0/s1 DHQZOOQNUWHCML-IIRLODAESA-N C[C@@H]1C[C@@H]2O[C@H]2C(=C)Cc2c(C(=O)C1)c(C)co2 NPC46335 n.a. CHEMBL592373 16129741 UNPD94519 NPC46335 C75H62O30 1442.33 -13.2432 6.41 -0.558 5 25 551.9 34 15 105 1 InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2/t49-,59-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1 QRFZGLTZLZZHCM-NWYMYRDLSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O NPC469375 n.a. CHEMBL1077027 46881240 NPC469375 C38H50O6 602.36 3.8728 4.98 8.882 4 2 100.9 20 4 44 1 InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37+,38-/m1/s1 KXTNVBQRLRYVCO-CWQBQQQGSA-N CC(=CC[C@@]12C(=O)C(=C3[C@@](C1=O)(C[C@H](C(O3)(C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C NPC469415 n.a. CHEMBL1078184 44253994 NPC469415 C27H36O11 536.23 -3.5981 3.22 3.089 11 4 153.37 17 5 38 2 InChI=1S/C27H36O11/c1-3-4-10-34-26-13-24(2)27(36-22-20(31)19(30)18(29)16(12-28)35-22)11-17(26)25(27,23(37-24)38-26)14-33-21(32)15-8-6-5-7-9-15/h5-9,16-20,22-23,28-31H,3-4,10-14H2,1-2H3/t16-,17+,18-,19+,20-,22+,23?,24+,25+,26-,27-/m1/s1 WZGDJBIFNLWZEF-POZPPLBNSA-N CCCCO[C@@]12OC3[C@@]4([C@@H]2C[C@]4([C@](C1)(O3)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)COC(=O)c1ccccc1 NPC469446 n.a. CHEMBL1078969 44557219 NPC469446 C13H12O3 216.08 -0.143 2.56 1.453 3 0 35.53 2 3 16 0 InChI=1S/C13H12O3/c1-7-3-9-5-10(14)6-12-13(9)11(15-7)4-8(2)16-12/h4-7H,3H2,1-2H3 FSDVTWRZVXYMTO-UHFFFAOYSA-N CC1Oc2cc(C)oc3c2c(C1)cc(=O)c3 NPC469488 n.a. CHEMBL1080348 46878988 NPC469488 C19H24O9 396.14 -2.9915 2.56 -0.652 9 5 153.75 7 5 28 0 InChI=1S/C19H24O9/c1-7-11(21)19(26)15-16(2)8(3-4-9(20)12(16)22)5-10-17(15,6-27-19)18(7,25)13(23)14(24)28-10/h3-4,7-8,10-13,15,21-23,25-26H,5-6H2,1-2H3/t7-,8+,10+,11+,12+,13-,15+,16+,17+,18-,19+/m0/s1 FEEUXYPVADGATE-WIHGOMMQSA-N O=C1C=C[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@]3(O)OC[C@]41[C@@H](C2)OC(=O)[C@@H]([C@]4([C@H]([C@H]3O)C)O)O NPC469647 n.a. CHEMBL1096215 46886773 NPC469647 C35H46O8 594.32 -1.8844 4.43 6.115 8 3 130.36 20 5 43 2 InChI=1S/C35H46O8/c1-5-6-7-8-9-13-16-28(37)43-35-27(42-31(39)24-14-11-10-12-15-24)20-33(40)25(29(35)32(35,3)4)18-23(21-36)19-34(41)26(33)17-22(2)30(34)38/h10-12,14-15,17-18,25-27,29,36,40-41H,5-9,13,16,19-21H2,1-4H3/t25-,26-,27+,29+,33+,34+,35-/m0/s1 XCZMBPWIQJRZDE-VSHBPWGQSA-N CCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)C[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O NPC469648 n.a. CHEMBL1096216 46886774 NPC469648 C34H44O8 580.3 -1.5964 4.32 5.546 8 3 130.36 19 5 42 2 InChI=1S/C34H44O8/c1-5-6-7-8-12-15-27(36)42-34-26(41-30(38)23-13-10-9-11-14-23)19-32(39)24(28(34)31(34,3)4)17-22(20-35)18-33(40)25(32)16-21(2)29(33)37/h9-11,13-14,16-17,24-26,28,35,39-40H,5-8,12,15,18-20H2,1-4H3/t24-,25-,26+,28+,32+,33+,34-/m0/s1 KBXOCBVKFIYVKH-BTHANARXSA-N CCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)C[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O NPC469745 n.a. CHEMBL1165495 46849018 NPC469745 C30H50O4 474.37 0.6517 4.32 5.899 4 3 77.76 15 5 34 1 InChI=1S/C30H50O4/c1-17(2)19(31)9-8-18(3)25-20(32)14-27(6)22-11-10-21-26(4,5)23(33)12-13-29(21)16-30(22,29)15-24(34)28(25,27)7/h17-18,20-25,32-34H,8-16H2,1-7H3/t18-,20+,21+,22+,23+,24+,25+,27+,28-,29-,30+/m1/s1 DOWYNWQUMLPHSD-PCGSKIRXSA-N CC(C(=O)CC[C@H]([C@H]1[C@@H](O)C[C@@]2([C@]1(C)[C@@H](O)C[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C NPC469789 n.a. CHEMBL1172382 49799448 NPC469789 C27H36O7 472.25 0.0314 3.66 1.188 7 3 116.59 9 6 34 0 InChI=1S/C27H36O7/c1-12-9-21(33-24(31)13(12)2)26(4,32)18-7-5-16-14-11-22-27(34-22)19(29)8-6-17(28)23(27)15(14)10-20(30)25(16,18)3/h6,8,14-16,18-23,29-30,32H,5,7,9-11H2,1-4H3/t14-,15+,16+,18+,19+,20-,21-,22-,23+,25+,26+,27-/m1/s1 NCWMGOWQXJDECU-CNFQUTTOSA-N CC1=C(C)C(=O)O[C@H](C1)[C@]([C@H]1CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2C[C@@H]2[C@]3([C@@H]1C(=O)C=C[C@@H]3O)O2)(O)C NPC469790 n.a. CHEMBL1172383 49799449 NPC469790 C29H38O9 530.25 -0.4263 3.66 0.523 9 2 135.19 11 7 38 0 InChI=1S/C29H38O9/c1-11-6-21(37-26(33)12(11)2)28(5,34)24-18(35-13(3)30)9-16-14-8-22-29(38-22)23(17(31)10-19-25(29)36-19)15(14)7-20(32)27(16,24)4/h14-16,18-25,32,34H,6-10H2,1-5H3/t14-,15+,16+,18+,19+,20-,21-,22-,23+,24+,25+,27-,28+,29-/m1/s1 FIMAYHJYWNSMFM-NNLREDAASA-N CC(=O)O[C@H]1C[C@@H]2[C@]([C@H]1[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C)(C)[C@H](O)C[C@H]1[C@H]2C[C@H]2O[C@]32[C@@H]1C(=O)C[C@H]1[C@@H]3O1 NPC469810 n.a. CHEMBL119505 10745022 NPC469810 C34H52O5 540.38 2.0016 4.65 9.468 5 0 61.83 17 6 39 1 InChI=1S/C34H52O5/c1-19(2)20(3)10-11-21(4)23-14-15-30(6)24-12-13-25-32(8,29(36)37-9)26(38-22(5)35)16-27-34(25)18-33(24,34)28(39-27)17-31(23,30)7/h19,21,23-28H,3,10-18H2,1-2,4-9H3/t21-,23-,24+,25+,26+,27+,28-,30+,31-,32+,33+,34-/m1/s1 JISKPKRVVHQSMV-ISIDXMIOSA-N COC(=O)[C@]1(C)[C@@H](OC(=O)C)C[C@H]2[C@]34[C@H]1CC[C@@H]1[C@@]4(C3)[C@H](O2)C[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C NPC469854 n.a. CHEMBL1215428 NPC469854 C38H52O8 636.37 2.2785 4.76 7.713 6 5 152.36 26 3 46 2 InChI=1S/C38H52O8/c1-21(2)11-13-25(23(5)6)18-37-19-26(15-12-22(3)4)35(7,8)38(34(37)45,20-29(41)36(9,10)46)33(44)30(32(37)43)31(42)24-14-16-27(39)28(40)17-24/h11-12,14,16-17,25-26,29,39-41,43,46H,5,13,15,18-20H2,1-4,6-10H3/t25-,26-,29?,37-,38+/m1/s1 HVKHAMACCIIGAM-CGJQWDJPSA-N CC(=CC[C@@H](C(=C)C)C[C@@]12C[C@@H](CC=C(C)C)C([C@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC(C(O)(C)C)O)(C)C)C NPC469955 n.a. CHEMBL134227 455258 NPC469955 C27H26O6 446.17 0.8308 3.77 6.38 3 0 71.06 8 5 33 1 InChI=1S/C27H26O6/c1-14-15(2)30-24-18-11-12-27(4,5)33-25(18)21-19(17-9-7-6-8-10-17)13-20(29)32-26(21)22(24)23(14)31-16(3)28/h6-15,23H,1-5H3/t14-,15-,23+/m1/s1 DDHWWLULUFLVOI-WBPRFABPSA-N CC(=O)O[C@H]1[C@H](C)[C@@H](C)Oc2c1c1oc(=O)cc(c1c1c2C=CC(O1)(C)C)c1ccccc1 NPC469956 n.a. CHEMBL134252 455259 NPC469956 C25H22O4 386.15 1.7432 3.77 6.34 1 0 44.76 5 5 29 1 InChI=1S/C25H22O4/c1-14-12-19-22(27-15(14)2)17-10-11-25(3,4)29-24(17)21-18(13-20(26)28-23(19)21)16-8-6-5-7-9-16/h5-13,15H,1-4H3/t15-/m1/s1 YZCOPLIKCIKRCM-OAHLLOKOSA-N CC1=Cc2c(O[C@@H]1C)c1C=CC(Oc1c1c2oc(=O)cc1c1ccccc1)(C)C NPC470017 n.a. CHEMBL1651049 50908785 NPC470017 C17H10N2O4 306.06 0.3445 2.67 3.465 2 0 82.33 4 4 23 0 InChI=1S/C17H10N2O4/c1-23-13-8-12-14-11(16(13)19(21)22)6-7-18-15(14)9-4-2-3-5-10(9)17(12)20/h2-8H,1H3 DLZDROOSVPZQLL-UHFFFAOYSA-N COc1cc2C(=O)c3ccccc3c3c2c(c1N(=O)=O)ccn3 NPC470018 n.a. CHEMBL1651053 50901246 NPC470018 C17H12N2O2 276.09 -1.0655 2.89 2.548 3 1 65.21 3 4 21 0 InChI=1S/C17H12N2O2/c1-21-13-8-12-14-11(15(13)18)6-7-19-16(14)9-4-2-3-5-10(9)17(12)20/h2-8H,18H2,1H3 DVXISAIJCXZAQX-UHFFFAOYSA-N COc1cc2C(=O)c3ccccc3c3c2c(c1N)ccn3 NPC470019 n.a. CHEMBL1651054 14364356 NPC470019 C17H13NO2 263.09 -0.3782 3 3.253 2 0 38.66 2 4 20 0 InChI=1S/C17H13NO2/c1-20-11-8-10-6-7-18-16-12-4-2-3-5-13(12)17(19)14(9-11)15(10)16/h2-5,8-9H,6-7H2,1H3 SMSXFIWLWPHHRL-UHFFFAOYSA-N COc1cc2CCN=C3c2c(c1)C(=O)c1c3cccc1 NPC470020 n.a. CHEMBL1651055 15634400 NPC470020 C17H11NO2 261.08 -0.3156 3 3.578 2 0 39.19 2 4 20 0 InChI=1S/C17H11NO2/c1-20-11-8-10-6-7-18-16-12-4-2-3-5-13(12)17(19)14(9-11)15(10)16/h2-9H,1H3 MTXYFFAYNUTIGA-UHFFFAOYSA-N COc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1 NPC470021 n.a. CHEMBL1651056 50901247 NPC470021 C17H12N2O4 308.08 0.2819 2.67 3.14 2 0 81.8 4 4 23 0 InChI=1S/C17H12N2O4/c1-23-12-8-9-6-7-18-15-10-4-2-3-5-11(10)17(20)14(13(9)15)16(12)19(21)22/h2-5,8H,6-7H2,1H3 ZJEICCBPRLYBQU-UHFFFAOYSA-N COc1cc2CCN=C3c2c(c1N(=O)=O)C(=O)c1c3cccc1 NPC470022 n.a. CHEMBL1651057 50901248 NPC470022 C17H10N2O4 306.06 0.3445 2.67 3.465 2 0 82.33 4 4 23 0 InChI=1S/C17H10N2O4/c1-23-12-8-9-6-7-18-15-10-4-2-3-5-11(10)17(20)14(13(9)15)16(12)19(21)22/h2-8H,1H3 RQKZSECOVAPECY-UHFFFAOYSA-N COc1cc2ccnc3c2c(c1N(=O)=O)C(=O)c1c3cccc1 NPC470023 n.a. CHEMBL1651058 50901249 NPC470023 C17H12N2O4 308.08 0.2819 2.67 3.14 2 0 81.8 4 4 23 0 InChI=1S/C17H12N2O4/c1-23-13-8-12-14-11(16(13)19(21)22)6-7-18-15(14)9-4-2-3-5-10(9)17(12)20/h2-5,8H,6-7H2,1H3 KBWOYCFFCIHYNB-UHFFFAOYSA-N COc1cc2C(=O)c3ccccc3C3=NCCc(c1N(=O)=O)c23 NPC470070 n.a. CHEMBL1669122 53324794 NPC470070 C29H48O4 460.36 0.6081 4.21 7.077 4 2 58.92 10 6 33 1 InChI=1S/C29H48O4/c1-17(30)29-15-14-28(7,33-29)18-8-12-27(6)23(18)19(32-29)16-21-25(4)11-10-22(31)24(2,3)20(25)9-13-26(21,27)5/h17-23,30-31H,8-16H2,1-7H3/t17-,18-,19+,20-,21+,22-,23-,25-,26+,27+,28-,29-/m0/s1 APPPXTMUUWJGRZ-NNVISGGKSA-N C[C@@H]([C@@]12CC[C@@](O2)(C)[C@@H]2[C@H]3[C@H](O1)C[C@@H]1[C@@]4(C)CC[C@@H](C([C@@H]4CC[C@]1([C@]3(C)CC2)C)(C)C)O)O NPC470088 n.a. CHEMBL1712955 44655462;16682281 NPC470088 C14H17NO3.ClH 247.12 -1.5959 2.56 1.726 2 0 38.77 3 3 18 0 InChI=1S/C14H17NO3.ClH/c16-12(9-15-6-2-1-3-7-15)11-4-5-13-14(8-11)18-10-17-13;/h4-5,8H,1-3,6-7,9-10H2;1H GUAGHEHHFOGEPB-UHFFFAOYSA-N O=C(c1ccc2c(c1)OCO2)CN1CCCCC1.Cl NPC470094 n.a. CHEMBL175806 44387914 NPC470094 C31H42N2O8S 602.27 -1.2943 3.66 2.59 10 4 172.7 6 8 42 0 InChI=1S/C31H42N2O8S/c1-16-11-30(33-24(32)14-42-30)31(37)26(39-16)40-22-10-18-3-4-21-20(28(18,15-34)12-23(22)41-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)38-13-17/h9,15-16,18-23,26,36-37H,3-8,10-14H2,1-2H3,(H2,32,33)/t16-,18+,19-,20+,21-,22-,23-,26+,27-,28-,29+,30+,31-/m1/s1 JHKLDCGHXADNGS-DJHKYUSNSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14SCC(=N)N1)C NPC470265 n.a. CHEMBL1934455 56649372 NPC470265 C28H38O8 502.26 -1.2154 3.66 1.621 8 4 136.82 11 6 36 0 InChI=1S/C28H38O8/c1-13-8-20(35-25(34)16(13)11-29)14(2)17-4-5-18-15-9-23-28(36-23)22(33)7-6-21(32)27(28,12-30)24(15)19(31)10-26(17,18)3/h6-7,14-15,17-20,22-24,29-31,33H,4-5,8-12H2,1-3H3/t14-,15-,17+,18-,19-,20+,22-,23+,24+,26+,27+,28+/m0/s1 WDCJNXFCMQFKHJ-VAPFTTHESA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(CO)C(=O)C=C[C@@H]3O)O2)C NPC470520 n.a. CHEMBL2062864 70696889 NPC470520 C16H22O6 310.14 -0.6276 2.56 0.789 6 2 85.22 7 3 22 0 InChI=1S/C16H22O6/c1-9-6-11(18)13-10(8-17)14(19)21-12(13)7-15(2)4-5-16(9,20-3)22-15/h7,9,11,17-18H,4-6,8H2,1-3H3/b12-7+/t9-,11+,15-,16+/m1/s1 VDFYFLJYQRIOKN-LQTQNCDASA-N OCC1=C2[C@@H](O)C[C@@H](C)[C@]3(O[C@](/C=C\2/OC1=O)(C)CC3)OC NPC470521 n.a. CHEMBL2062870 70690655 NPC470521 C21H28O7 392.18 1.0953 3 2.526 7 1 91.29 11 3 28 0 InChI=1S/C21H28O7/c1-6-12(2)18(23)26-15-9-13(3)21(25-5)8-7-20(4,28-21)10-16-17(15)14(11-22)19(24)27-16/h6,10,13,15,22H,7-9,11H2,1-5H3/b12-6+,16-10+/t13-,15+,20-,21+/m1/s1 KZMMOGWSMBTTFY-GDFGMOSZSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](C)[C@]2(OC)CC[C@](/C=C/3\C1=C(CO)C(=O)O3)(O2)C)\C NPC470615 n.a. CHEMBL2088265 60154786 NPC470615 C20H24O5 344.16 -0.4054 3.11 0.247 5 2 83.83 4 3 25 0 InChI=1S/C20H24O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13,16,22-23H,1,4-8H2,2-3H3/t10-,11-,13-,16-,19+,20-/m1/s1 LRBFGRIVMPSVAV-JYDRGEROSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)(C2)C(=O)C(=C1[C@@]23CO[C@@H](C1(C)C)CC2=O)O NPC470879 n.a. CHEMBL227479 14604490 NPC470879 C19H19NO4 325.13 -0.5475 3 1.925 1 1 48.95 4 5 24 0 InChI=1S/C19H19NO4/c1-21-12-5-11-6-13-16-10(3-4-20-13)7-15-19(24-9-23-15)18(16)17(11)14(8-12)22-2/h5,7-8,13,20H,3-4,6,9H2,1-2H3 RYQZFXDNXUJJOP-UHFFFAOYSA-N COc1cc(OC)cc2c1c1c3C(C2)NCCc3cc2c1OCO2 NPC470931 n.a. CHEMBL2323767 71717470 NPC470931 C23H25NO2 347.19 1.0227 3.66 4.528 1 1 34.39 5 6 26 0 InChI=1S/C23H25NO2/c1-12-9-15-14-6-5-13(25)10-18(14)24-20(15)19-16-11-23(4,26-21(12)19)8-7-17(16)22(24,2)3/h5-6,9-10,16-17,25H,7-8,11H2,1-4H3/t16-,17-,23+/m1/s1 YDUWCKHQORLZSO-QZMQVMSPSA-N Oc1ccc2c(c1)n1c3c2cc(c2c3[C@H]3[C@H](C1(C)C)CC[C@@](C3)(O2)C)C NPC470936 n.a. CHEMBL2331814 71664735 NPC470936 C36H42N2O9 646.29 -2.8248 4.21 5.237 7 5 162.79 22 5 47 2 InChI=1S/C36H42N2O9/c1-22(16-19-39)32(40)37-17-8-9-18-38-33(41)31-29(23-10-6-5-7-11-23)35(43)30-27(46-4)20-26(45-3)21-28(30)47-36(31,34(35)42)24-12-14-25(44-2)15-13-24/h5-7,10-16,20-21,29,31,34,39,42-43H,8-9,17-19H2,1-4H3,(H,37,40)(H,38,41)/b22-16+/t29-,31+,34?,35-,36+/m0/s1 ZPZIOXSKRNWLQT-YFLBEWKFSA-N OC/C=C(/C(=NCCCCN=C([C@H]1[C@H](c2ccccc2)[C@]2(C([C@@]1(Oc1c2c(OC)cc(c1)OC)c1ccc(cc1)OC)O)O)O)O)\C NPC470944 n.a. CHEMBL2332422 71578718 NPC470944 C15H22O3 250.16 1.2363 2.78 0.289 3 2 49.69 6 3 18 0 InChI=1S/C15H22O3/c1-9-6-15(17)13(10(2)8-16)7-14(18-15)11(3)4-5-12(9)14/h6,11-12,16-17H,4-5,7-8H2,1-3H3/b13-10+/t11-,12-,14-,15+/m0/s1 DEZWKBHSCPUCDO-NZLQWCMJSA-N OC/C(=C/1\C[C@]23O[C@]1(O)C=C([C@@H]3CC[C@@H]2C)C)/C NPC470999 n.a. CHEMBL2335031 71567277 NPC470999 C28H36O4 436.26 1.2472 4.1 3.57 3 0 48.67 8 6 32 0 InChI=1S/C28H36O4/c1-6-31-24-22-23-25(2,16-32-22)12-10-21(29)28(23,5)20-9-13-26(3)18(17-11-14-30-15-17)7-8-19(26)27(20,24)4/h8,10-12,14-15,18,20,22-24H,6-7,9,13,16H2,1-5H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-/m0/s1 HEAAUDFSVSNHTF-JODQAKCKSA-N CCO[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)c1cocc1)(C)C(=O)C=C3)C NPC471000 n.a. CHEMBL2335032 71567278 NPC471000 C28H36O5 452.26 0.8482 3.99 3.094 4 0 57.9 9 6 33 0 InChI=1S/C28H36O5/c1-25-11-9-21(29)28(4)20-8-12-26(2)18(17-10-13-31-14-17)6-7-19(26)27(20,3)24(33-16-30-5)22(23(25)28)32-15-25/h7,9-11,13-14,18,20,22-24H,6,8,12,15-16H2,1-5H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-/m0/s1 XGKQKUAPPQLBQG-JODQAKCKSA-N COCO[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)c1cocc1)(C)C(=O)C=C3)C NPC471001 n.a. CHEMBL2335033 71567279 NPC471001 C28H34O5 450.24 0.9674 3.99 3.368 4 0 65.74 8 6 33 0 InChI=1S/C28H34O5/c1-16(29)33-24-22-23-25(2,15-32-22)11-9-21(30)28(23,5)20-8-12-26(3)18(17-10-13-31-14-17)6-7-19(26)27(20,24)4/h7,9-11,13-14,18,20,22-24H,6,8,12,15H2,1-5H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-/m0/s1 BGZSPLQLCBAWNX-JODQAKCKSA-N CC(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)c1cocc1)(C)C(=O)C=C3)C NPC471002 n.a. CHEMBL2335034 71567280 NPC471002 C28H31F3O5 504.21 2.0556 3.66 4.067 4 0 65.74 11 6 36 0 InChI=1S/C28H31F3O5/c1-24-10-8-19(32)27(4)18-7-11-25(2)16(15-9-12-34-13-15)5-6-17(25)26(18,3)22(20(21(24)27)35-14-24)36-23(33)28(29,30)31/h6,8-10,12-13,16,18,20-22H,5,7,11,14H2,1-4H3/t16-,18-,20+,21-,22+,24-,25-,26-,27-/m0/s1 KDAOSWAEUKEXNW-YFIZLVBDSA-N O=C(C(F)(F)F)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@]1(C)CC2)c1cocc1)(C)C(=O)C=C3)C NPC471004 n.a. CHEMBL2335036 71567409 NPC471004 C32H35NO5 513.25 0.9575 4.32 4.085 5 0 78.63 8 7 38 0 InChI=1S/C32H35NO5/c1-29-12-8-24(34)32(4)23-7-13-30(2)21(20-11-16-36-17-20)5-6-22(30)31(23,3)27(25(26(29)32)37-18-29)38-28(35)19-9-14-33-15-10-19/h6,8-12,14-17,21,23,25-27H,5,7,13,18H2,1-4H3/t21-,23-,25+,26-,27+,29-,30-,31-,32-/m0/s1 WLMWPQLTBYZGEW-GATSHTIQSA-N O=C(c1ccncc1)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@@]1(CC2)C)c1ccoc1)(C)C(=O)C=C3)C NPC471006 n.a. CHEMBL2335038 71567411 NPC471006 C26H30O3 390.22 1.2998 3.99 4.597 2 0 39.44 5 6 29 0 InChI=1S/C26H30O3/c1-23-10-8-21(27)26(4)20-7-11-24(2)17(16-9-12-28-14-16)5-6-19(24)25(20,3)13-18(22(23)26)29-15-23/h6,8-10,12-14,17,20,22H,5,7,11,15H2,1-4H3/t17-,20-,22-,23-,24-,25-,26-/m0/s1 ZDBMCXFUQGNBLR-GJLVFVFDSA-N O=C1C=C[C@@]2([C@H]3[C@@]1(C)[C@H]1CC[C@@]4(C(=CC[C@H]4c4cocc4)[C@@]1(C=C3OC2)C)C)C NPC471007 n.a. CHEMBL2335039 71720054 NPC471007 C26H36O4 412.26 -0.2453 3.88 3.547 3 2 62.83 7 6 30 0 InChI=1S/C26H36O4/c1-23-10-8-19(27)26(4)18-7-11-24(2)16(15-9-12-29-13-15)5-6-17(24)25(18,3)22(28)20(21(23)26)30-14-23/h6,9,12-13,16,18-22,27-28H,5,7-8,10-11,14H2,1-4H3/t16-,18-,19?,20+,21-,22+,23-,24-,25-,26-/m0/s1 LZBMDSMLVLGIEW-JRQJDMHFSA-N O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=CC[C@H]([C@@]1(CC2)C)c1cocc1)(C)C(CC3)O)C NPC471091 n.a. CHEMBL2368573 73354402 NPC471091 C82H54O52 1870.16 -14.8376 4.76 -1.754 22 29 877.36 37 16 134 2 InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-69-68(130-77(118)21-10-31(91)50(98)57(105)39(21)40-22(78(119)131-69)11-32(92)51(99)58(40)106)65-35(126-81)13-123-74(115)19-8-29(89)52(100)59(107)41(19)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-70-67(129-75(116)17-6-27(87)47(95)54(102)36(17)16-5-26(86)53(101)60(108)42(16)79(120)132-70)64-34(125-82)12-122-73(114)18-7-28(88)48(96)55(103)37(18)38-20(76(117)127-64)9-30(90)49(97)56(38)104/h1-11,34-35,64-65,67-70,81-111H,12-13H2/t34-,35-,64-,65-,67+,68+,69-,70-,81+,82+/m1/s1 PAURBGYTYAPASF-UTIVGCTBSA-N Oc1cc(cc(c1O)Oc1c(O)c(O)c(c2c1C(=O)O[C@@H]1[C@@H](COC(=O)c3c2c(O)c(c(c3)O)O)O[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1c(O)c(O)c(cc1c1c(C(=O)O2)cc(c(c1O)O)O)O)cc(O)c(c3O)O)O)O NPC471094 n.a. CHEMBL2368598 73355983 NPC471094 C22H30O7 406.2 -1.8542 3.11 0.675 7 3 113.29 8 3 29 0 InChI=1S/C22H30O7/c1-11-13-4-5-14-20-10-29-22(27,21(14,8-13)17(11)25)18(26)16(20)19(3,7-6-15(20)24)9-28-12(2)23/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14+,15+,16-,18+,19+,20-,21+,22+/m1/s1 UDOQTYDWKGQXFY-LQSNDDGTSA-N CC(=O)OC[C@]1(C)CC[C@@H]([C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3CC[C@H](C1)C(=C)C2=O)O NPC471108 n.a. CHEMBL2373592 NPC471108 C36H56O8 616.4 -3.4367 4.54 6.511 8 3 130.36 26 4 44 2 InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30?,32-,34+,35-,36-/m1/s1 PHEDXBVPIONUQT-AFPOFPRFSA-N CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H](C3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@@]1([C@H]2C=C(C1=O)C)O)CO NPC471113 n.a. CHEMBL2375504 71714024 NPC471113 C36H34N2O7 606.24 4.43 7 0 84.81 5 7 45 0 InChI=1S/C36H34N2O7/c1-38(39)13-11-24-18-33-35(43-20-42-33)36-34(24)28(38)15-21-4-7-25(8-5-21)44-31-16-22(6-9-29(31)40-2)14-27-26-19-32(45-36)30(41-3)17-23(26)10-12-37-27/h4-9,16-19,28H,10-15,20H2,1-3H3/t28-,38+/m0/s1 LWAYRUKJQGEVTF-BYUPDSDESA-N COc1cc2CCN=C3c2cc1Oc1c2OCOc2cc2c1[C@H](Cc1ccc(Oc4cc(C3)ccc4OC)cc1)N(=O)(CC2)C NPC471126 n.a. CHEMBL2375786 20675009 NPC471126 C30H42O8 530.29 1.0471 3.88 2.111 8 3 130.36 19 4 38 0 InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9+/t16?,18-,20+,21-,22-,24-,28-,29-,30-/m1/s1 AKFIXMYXISUTAF-OQKLVTEQSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(CC)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)/C(=C/C)/C)(C)C NPC47113 n.a. CHEMBL449122 10819005 UNPD60087 NPC47113 C40H56O15 776.36 -1.3441 4.21 1.449 15 5 232.65 24 6 55 2 InChI=1S/C40H56O15/c1-18(2)12-21(44)13-22-30-25(53-34(22)49)15-40(17-51-19(3)42)23-8-9-27-37(5,24(23)14-28(45)39(30,40)7)11-10-29(52-20(4)43)38(27,6)36(50)55-35-33(48)32(47)31(46)26(16-41)54-35/h8,12,22,24-33,35,41,45-48H,9-11,13-17H2,1-7H3/t22-,24+,25+,26-,27-,28+,29-,30-,31-,32+,33-,35+,37-,38+,39+,40+/m1/s1 CNBPSPDNZJNBAZ-RWOCPONYSA-N OC[C@H]1O[C@@H](OC(=O)[C@]2(C)[C@@H](CC[C@]3([C@H]2CC=C2[C@@H]3C[C@@H]([C@@]3([C@]2(COC(=O)C)C[C@H]2[C@H]3[C@H](C(=O)O2)CC(=O)C=C(C)C)C)O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC471134 n.a. CHEMBL2376808 71600979 NPC471134 C34H36O11 620.23 -2.1107 3.99 4.48 11 5 172.21 14 7 45 1 InChI=1S/C34H36O11/c1-17(2)32-26(42-28(38)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,41)29(39)30(40,16-35)25(37)23(33)27(32)43-34(44-32,45-33)21-13-9-6-10-14-21/h5-15,18-19,23,25-27,29,35,37,39-41H,1,16H2,2-4H3/t18-,19+,23-,25-,26+,27+,29+,30+,31+,32-,33-,34?/m0/s1 MTWMBWDRYRDAQL-MWGCXWFASA-N OC[C@@]1(O)[C@@H](O)[C@H]2[C@H]3OC4(O[C@]2(C2=C[C@@H](C(=O)[C@]2([C@@H]1O)O)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 NPC471135 n.a. CHEMBL2376810 71601112 NPC471135 C37H52O10 656.36 -3.6257 4.43 7.132 10 5 155.14 14 7 47 1 InChI=1S/C37H52O10/c1-20(2)34-18-22(4)37-26-29(39)33(42,19-44-31(40)24-15-11-9-12-16-24)32(41)36(43)27(37)25(23(5)28(36)38)21(3)14-10-7-6-8-13-17-35(46-34,47-37)45-30(26)34/h9,11-12,15-16,21-23,25-30,32,38-39,41-43H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26+,27-,28+,29+,30-,32-,33-,34-,35?,36-,37-/m1/s1 KUKFFCSAEKBDJN-OOOKLGDUSA-N C[C@@H]1CCCCCCCC23O[C@]45[C@@H]6[C@@H]1[C@H](C)[C@@H]([C@@]6(O)[C@H](O)[C@@]([C@H]([C@H]5[C@@H](O2)[C@](C[C@H]4C)(O3)C(=C)C)O)(O)COC(=O)c1ccccc1)O NPC471136 n.a. CHEMBL2376811 71601113 NPC471136 C34H46O10 614.31 0.0815 4.1 3.268 10 3 144.28 20 6 44 1 InChI=1S/C34H46O10/c1-8-9-10-11-12-13-14-15-31-42-27-23-26-30(17-35,41-26)29(38)32(39)22(16-20(6)24(32)36)34(23,44-31)21(7)25(40-28(37)18(2)3)33(27,43-31)19(4)5/h12-16,18,21-23,25-27,29,35,38-39H,4,8-11,17H2,1-3,5-7H3/b13-12+,15-14+/t21-,22-,23+,25-,26+,27-,29-,30+,31?,32-,33+,34+/m1/s1 NOPHMXNWLMLMCT-OEPICUTDSA-N CCCCC/C=C/C=C/C12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C(C)C NPC471137 n.a. CHEMBL2376817 46191238 NPC471137 C33H44O10 600.29 -0.5667 3.99 2.975 10 3 144.28 19 6 43 1 InChI=1S/C33H44O10/c1-7-9-10-11-12-13-14-15-30-41-27-23-26-29(17-34,40-26)28(37)31(38)21(16-19(5)24(31)36)33(23,43-30)20(6)25(39-22(35)8-2)32(27,42-30)18(3)4/h12-16,20-21,23,25-28,34,37-38H,3,7-11,17H2,1-2,4-6H3/b13-12+,15-14+/t20-,21-,23+,25-,26+,27-,28-,29+,30?,31-,32+,33+/m1/s1 PVCYGTPNUOIKHH-SQADMDDHSA-N CCCCC/C=C/C=C/C12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)CC NPC471138 n.a. CHEMBL2376822 73351914 NPC471138 C34H38O9 590.25 -1.6953 4.21 5.898 9 3 127.21 12 8 43 1 InChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(35)32(23,38)29(37)31(17-39-28(36)21-11-7-5-8-12-21)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23+,24+,25-,26?,27-,29+,30+,31-,32+,33-,34?/m0/s1 DKRXIDRIIJZHJE-QNLQFRPWSA-N O=C(c1ccccc1)OC[C@]12O[C@H]1[C@H]1C3OC4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](O)[C@H](C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 NPC471139 n.a. CHEMBL2376824 72188654 NPC471139 C37H50O10 654.34 -2.19 4.43 6.673 10 5 155.14 20 6 47 2 InChI=1S/C37H50O10/c1-6-7-8-9-10-11-15-18-27(38)44-21-33(42)30(40)28-31-34(22(2)3)20-24(5)36(28,26-19-23(4)29(39)35(26,43)32(33)41)47-37(45-31,46-34)25-16-13-12-14-17-25/h10-18,23-24,26,28-32,39-43H,2,6-9,19-21H2,1,3-5H3/b11-10+,18-15+/t23-,24+,26+,28-,29-,30-,31+,32+,33+,34+,35+,36-,37?/m0/s1 XGZZGUNAJRVNQJ-UINOGJBISA-N CCCCC/C=C/C=C/C(=O)OC[C@@]1(O)[C@@H](O)[C@H]2[C@H]3OC4(O[C@]2([C@H]2[C@@]([C@@H]1O)(O)[C@@H](O)[C@H](C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 NPC471143 n.a. CHEMBL2380782 73353397 NPC471143 C23H26O10 462.15 0.4939 2.89 0.461 10 0 130.26 12 4 33 0 InChI=1S/C23H26O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h7-9,11,14-18H,1H2,2-6H3/b9-7-,13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1 OHHDXIRXYVPFMP-OTLBAFLESA-N COC(=O)/C/1=C/C=C\[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)[C@]1(C)O[C@@H]1C)C(=C)C(=O)O2 NPC471154 n.a. CHEMBL2385093 71726172 NPC471154 C26H32O8 472.21 0.2624 3.44 3.376 2 1 92.68 14 4 34 0 InChI=1S/C26H32O8/c1-12(2)26(28)34-21-14(4)13(3)8-15-9-17(27)22(29-5)24(30-6)19(15)20-16(21)10-18-23(25(20)31-7)33-11-32-18/h9-10,12-14,21,27H,8,11H2,1-7H3/t13-,14-,21-/m1/s1 IXJHNPVJQUADCS-ZMOMAAQPSA-N COc1c2OCOc2cc2c1c1c(C[C@H]([C@H]([C@H]2OC(=O)C(C)C)C)C)cc(c(c1OC)OC)O NPC471162 n.a. CHEMBL2385646 73348882 NPC471162 C35H46O6 562.33 1.7997 4.65 8.56 6 1 82.06 16 5 41 1 InChI=1S/C35H46O6/c1-20(2)39-30-26-24(32(26,6)7)17-18-33(8)29(37)27-28(40-25(36)16-15-23-13-11-10-12-14-23)22(5)19-35(27,41-21(3)4)31(38)34(30,33)9/h10-16,22,24,26-30,37H,1,3,17-19H2,2,4-9H3/b16-15+/t22-,24-,26-,27+,28-,29+,30+,33-,34+,35+/m0/s1 ZGWIUHSCLOOVHO-HLIATGGQSA-N CC(=C)O[C@]12C[C@@H]([C@@H]([C@@H]1[C@@H](O)[C@]1([C@](C2=O)(C)[C@H](OC(=C)C)[C@@H]2[C@H](CC1)C2(C)C)C)OC(=O)/C=C/c1ccccc1)C NPC471180 n.a. CHEMBL2386329 71726086 NPC471180 C24H28O9 460.17 -0.6724 3.11 2.4 3 2 112.91 13 4 33 0 InChI=1S/C24H28O9/c1-10-7-12-15(21(29-4)23(31-6)22(30-5)17(12)24(26)27)16-13(18(25)11(10)2)8-14-19(20(16)28-3)33-9-32-14/h8,10-11,18,25H,7,9H2,1-6H3,(H,26,27)/t10-,11-,18-/m1/s1 TZBMJQDKFVLNJT-PJYBLOJUSA-N COc1c(OC)c(OC)c2c(c1C(=O)O)C[C@@H](C)[C@H]([C@H](c1c2c(OC)c2c(c1)OCO2)O)C NPC471181 n.a. CHEMBL2386330 71726087 NPC471181 C23H26O9 446.16 -1.0809 3 2.31 3 3 123.91 12 4 32 0 InChI=1S/C23H26O9/c1-9-6-11-14(21(29-4)22(30-5)18(25)16(11)23(26)27)15-12(17(24)10(9)2)7-13-19(20(15)28-3)32-8-31-13/h7,9-10,17,24-25H,6,8H2,1-5H3,(H,26,27)/t9-,10-,17-/m1/s1 CYOQLUBFWYSAMW-VHCOLVSPSA-N COc1c2c(cc3c1OCO3)[C@H](O)[C@H](C)[C@@H](Cc1c2c(OC)c(c(c1C(=O)O)O)OC)C NPC471183 n.a. CHEMBL2386334 71726171 NPC471183 C27H38O7 474.26 0.2487 3.66 3.76 1 1 75.61 18 3 34 0 InChI=1S/C27H38O7/c1-14(2)13-34-23-16(4)15(3)10-17-11-20(29-5)25(31-7)26(32-8)21(17)22-18(23)12-19(28)24(30-6)27(22)33-9/h11-12,14-16,23,28H,10,13H2,1-9H3/t15-,16-,23+/m0/s1 OSQUHJLUBNYFKD-PBPSECFOSA-N COc1c(OC)c(O)cc2c1c1c(C[C@@H]([C@@H]([C@H]2OCC(C)C)C)C)cc(c(c1OC)OC)OC NPC471184 n.a. CHEMBL2386500 73351986 NPC471184 C15H20O5 280.13 0.379 2.56 0.104 5 2 75.99 5 4 20 0 InChI=1S/C15H20O5/c1-8-9-6-10-12(2,17)4-5-14(10)13(3,18)7-15(9,20-14)19-11(8)16/h10,17-18H,4-7H2,1-3H3/t10-,12-,13+,14+,15+/m0/s1 RQXAHDATEUKKIF-VNUKXSOBSA-N O=C1O[C@]23C(=C1C)C[C@@H]1[C@@](O3)([C@](C2)(C)O)CC[C@]1(C)O NPC471303 n.a. CHEMBL2409162 72549948 NPC471303 C44H52N4O7 748.38 -2.1606 5.09 5.002 10 2 121.65 13 7 55 1 InChI=1S/C44H52N4O7/c1-7-24-16-23-19-42(40(49)52-5)37-27(14-15-48(20-23)38(24)42)26-12-13-31(51-4)34(36(26)46-37)29-17-32-43(41(50)53-6)21-54-39(44(32)22(2)55-44)47(3)33(43)18-28-25-10-8-9-11-30(25)45-35(28)29/h8-13,22-24,29,32-33,38-39,45-46H,7,14-21H2,1-6H3/t22-,23+,24+,29-,32+,33+,38+,39+,42-,43-,44+/m1/s1 KSUDRVNXZGXXLA-AJJCPMLLSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)ccc(c2[C@H]1C[C@H]2[C@@]3(CO[C@@H]([C@]42O[C@@H]4C)N([C@H]3Cc2c1[nH]c1c2cccc1)C)C(=O)OC)OC NPC471304 n.a. CHEMBL2409163 72191029 NPC471304 C23H30N2O2 366.23 -1.5419 3.55 3.422 3 1 45.33 7 3 27 0 InChI=1S/C23H30N2O2/c1-4-14-10-15-11-19-22-17(18-12-16(27-3)5-6-20(18)24-22)7-8-25(23(14)19)21(15)9-13(2)26/h5-6,12,14-15,19,21,23-24H,4,7-11H2,1-3H3/t14-,15-,19-,21+,23-/m0/s1 RJITZLAAWJSIDF-LGXLHQAVSA-N CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N([C@@H]2CC(=O)C)CCc1c3[nH]c2c1cc(cc2)OC NPC47149 n.a. CHEMBL3233975 90670216 UNPD213572 NPC47149 C20H32O3 320.24 -0.6199 3.33 3.032 3 3 60.69 6 4 23 0 InChI=1S/C20H32O3/c1-12-13-10-20(17(12)23)8-5-15-18(2,11-21)6-4-7-19(15,3)16(20)9-14(13)22/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18-,19-,20-/m1/s1 LJSYRQSDMJDHAQ-RNAQZQGESA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C[C@@H]([C@H](C1)C(=C)[C@H]3O)O)C NPC47152 n.a. CHEMBL88230 196959 ZINC000003644852 16541 NPC47152 C20H12O4 316.07 -0.6512 3.22 3.957 1 1 55.76 1 5 24 0 InChI=1S/C20H12O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-11,21H LVOXAJYEGVDSQA-UHFFFAOYSA-N O=C1C=CC2(c3c1c(O)ccc3)Oc1cccc3c1c(O2)ccc3 NPC471609 n.a. CHEMBL293498 3000237 NPC471609 C16H20ClN3S 321.11 2.8736 2.67 3.444 3 0 59.86 7 3 21 0 InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1 RCSLUNOLLUVOOG-NSHDSACASA-N CC(=CCN1Cc2cc(Cl)cc3c2n(C[C@@H]1C)c(n3)S)C NPC471623 n.a. CHEMBL302290 147895 ZINC000169302875 NPC471623 C45H55NO15 849.36 -0.0388 4.65 5.361 16 4 234.01 28 6 61 3 InChI=1S/C45H55NO15/c1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)61-41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1 LEMYAXKYCOBYOJ-OAGWZNDDSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(OC(C)(C)C)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C NPC471762 n.a. CHEMBL312149 378228 NPC471762 C19H15N3O2 317.12 -0.8051 3 3.296 4 1 57.69 2 5 24 0 InChI=1S/C19H15N3O2/c1-24-11-6-7-12-13-8-9-22-18(17(13)20-16(12)10-11)21-15-5-3-2-4-14(15)19(22)23/h2-7,10,20H,8-9H2,1H3 POMASUJAYQAJQZ-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2CCn2c1nc1ccccc1c2=O NPC471780 n.a. CHEMBL320116 NPC471780 C7H15NO5 193.1 -2.9507 1.57 -1.172 6 6 113.18 7 1 13 1 InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3?,4?,5-,6+,7+ CLVUFWXGNIFGNC-YGDHRDKVSA-N OCC1NC(CO)[C@H]([C@@H]([C@H]1O)O)O NPC471790 n.a. CHEMBL3233963 90670207 NPC471790 C21H30O7 394.2 -1.0067 3 1.21 7 4 124.29 9 4 28 0 InChI=1S/C21H30O7/c1-10-15-11(23)7-13-20(3)6-4-5-19(2,9-22)12(20)8-14(28-18(26)27)21(13,16(10)24)17(15)25/h11-15,17,22-23,25H,1,4-9H2,2-3H3,(H,26,27)/t11-,12+,13-,14+,15+,17+,19+,20+,21-/m0/s1 QSVARWSZUOBURA-VXTMCFFMSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](OC(=O)O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C NPC471832 n.a. CHEMBL3236492 NPC471832 C33H42O5 518.3 3.9822 4.54 9.503 5 1 80.67 18 3 38 1 InChI=1S/C33H42O5/c1-21(2)12-11-13-23(5)16-17-25-20-33(19-18-22(3)4)29(35)26(32(25,6)7)27(34)28(30(33)36)38-31(37)24-14-9-8-10-15-24/h8-10,12,14-16,18,25-26,34H,11,13,17,19-20H2,1-7H3/b23-16+/t25-,26-,33-/m1/s1 ATAVRQQGCGUVPX-BNGPZVTRSA-N CC(=CC[C@]12C[C@@H](C/C=C(/CCC=C(C)C)\C)C([C@@H](C2=O)C(=C(C1=O)OC(=O)c1ccccc1)O)(C)C)C NPC471884 n.a. CHEMBL3264099 90474153 NPC471884 C32H40O8 552.27 0.6024 4.1 2.329 8 2 119.36 9 7 40 0 InChI=1S/C32H40O8/c1-15-7-8-19-21(15)24-22(20(38-17(3)33)13-29(19,5)36)32(27(35)40-24)14-31-12-11-28(32,4)25(31)23-18(9-10-30(31,6)37)16(2)26(34)39-23/h7,11-12,18-25,36-37H,2,8-10,13-14H2,1,3-6H3/t18-,19+,20-,21-,22+,23-,24+,25-,28+,29+,30+,31-,32-/m0/s1 SZQWAXGDCUONOB-QKARTHDOSA-N CC(=O)O[C@H]1C[C@@](C)(O)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@@]1(C[C@]45[C@H]([C@@]1(C)C=C4)[C@H]1OC(=O)C(=C)[C@@H]1CC[C@@]5(C)O)C(=O)O3)C(=CC2)C NPC471892 n.a. CHEMBL327137 NPC471892 C7H15NO5 193.1 -2.9507 1.57 -1.172 6 6 113.18 7 1 13 1 InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3?,4?,5-,6+,7- CLVUFWXGNIFGNC-PDGVUFFASA-N OCC1NC(CO)[C@H]([C@H]([C@H]1O)O)O NPC471937 n.a. CHEMBL3299150 90683457 NPC471937 C21H28O7 392.18 0.8566 3 1.658 7 1 94.59 11 4 28 0 InChI=1S/C21H28O7/c1-6-13(9-22)18(24)26-16-15-12(3)17(23)28-21(15,25-5)10-20-14(27-20)8-7-11(2)19(16,20)4/h6,11,14,16,22H,7-10H2,1-5H3/b13-6-/t11-,14+,16+,19-,20+,21+/m0/s1 MIJKHXZNXMZGBW-KAFYOKIGSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(OC)C[C@@]23[C@@]1(C)[C@@H](C)CC[C@H]3O2)/CO NPC471939 n.a. CHEMBL3309437 NPC471939 C34H50O9 602.35 -3.0464 4.21 4.504 9 5 157.05 23 4 43 1 InChI=1S/C34H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-25(36)42-31(21(2)3)19-23(5)33(40)24-18-22(4)27(37)34(24,41)30(39)32(20-35)29(43-32)26(33)28(31)38/h14-18,23-24,26,28-30,35,38-41H,2,6-13,19-20H2,1,3-5H3/b15-14+,17-16-/t23-,24+,26-,28-,29+,30-,31-,32+,33+,34-/m1/s1 XJBXOYWCVGECEL-MBMZLHFWSA-N CCCCCCCCC/C=C/C=C\C(=O)O[C@]1(C[C@@H](C)[C@]2([C@H]([C@H]1O)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]2C=C(C1=O)C)O)O)O)C(=C)C NPC471940 n.a. CHEMBL3309439 NPC471940 C35H50O11 646.34 -2.9524 4.1 3.645 11 5 183.35 25 4 46 2 InChI=1S/C35H50O11/c1-7-8-9-10-11-12-13-14-15-16-17-25(38)45-30-26-29-32(19-36,46-29)31(40)35(43)24(18-21(4)27(35)39)34(26,42)22(5)28(44-23(6)37)33(30,41)20(2)3/h14-18,22,24,26,28-31,36,40-43H,2,7-13,19H2,1,3-6H3/b15-14+,17-16+/t22-,24+,26+,28-,29+,30-,31-,32+,33+,34+,35-/m1/s1 CEEFNBYRKPOUJV-GBSKIJSSSA-N CCCCCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@@H]3O[C@]3(CO)[C@H]([C@]3([C@H]([C@@]2(O)[C@@H]([C@H]([C@@]1(O)C(=C)C)OC(=O)C)C)C=C(C3=O)C)O)O NPC471941 n.a. CHEMBL3309440 NPC471941 C15H22O3 250.16 -0.3824 2.78 1.731 3 2 57.53 6 3 18 0 InChI=1S/C15H22O3/c1-9-4-5-11-10(9)6-15(18)12(17)7-13(11,2)14(15,3)8-16/h5,9-10,16,18H,4,6-8H2,1-3H3/t9-,10-,13+,14?,15-/m0/s1 LUADJIBUFOIMNV-HTSBLVJZSA-N OCC1(C)[C@]2(O)C[C@@H]3C(=CC[C@@H]3C)[C@@]1(C)CC2=O NPC471942 n.a. CHEMBL3309441 NPC471942 C20H22O5 342.15 -1.1869 3.11 2.242 1 2 68.15 7 4 25 0 InChI=1S/C20H22O5/c1-23-18-8-11(3-4-16(18)21)20-15-6-13-7-17(22)19(24-2)9-12(13)5-14(15)10-25-20/h3-4,7-9,14-15,20-22H,5-6,10H2,1-2H3/t14-,15-,20+/m0/s1 QKTPYRDTLBAVJH-AUSJPIAWSA-N COc1cc2C[C@H]3CO[C@@H]([C@H]3Cc2cc1O)c1ccc(c(c1)OC)O NPC471961 n.a. CHEMBL3314498 NPC471961 C42H62O16 822.4 -1.6063 4.32 4.414 16 8 267.04 22 7 58 2 InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24+,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1 LPLVUJXQOOQHMX-SJHMYJMUSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C NPC471962 n.a. CHEMBL3314499 NPC471962 C48H74O20 970.48 -3.5285 4.54 2.4 20 11 329.12 28 8 68 2 InChI=1S/C48H74O20/c1-19-27(52)29(54)33(58)39(63-19)67-35-30(55)28(53)23(18-49)64-40(35)68-36-32(57)31(56)34(38(59)60)66-41(36)65-26-10-11-45(5)24(43(26,2)3)9-12-48(8)37(45)22(50)15-20-21-16-46(6,42(61)62)25(51)17-44(21,4)13-14-47(20,48)7/h15,19,21,23-37,39-41,49,51-58H,9-14,16-18H2,1-8H3,(H,59,60)(H,61,62)/t19-,21-,23+,24-,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,39-,40-,41+,44-,45-,46+,47+,48+/m0/s1 KLASAGYILRZOSA-LKPFLFONSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(C(=O)O)[C@@H](C2)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC471963 n.a. CHEMBL3314500 NPC471963 C48H74O19 954.48 -2.5445 4.65 3.996 19 10 308.89 27 8 67 2 InChI=1S/C48H74O19/c1-19-26(50)27(51)32(56)40(62-19)64-25-18-43(2,3)17-21-20-16-22(49)37-46(7)12-11-24(44(4,5)23(46)10-13-48(37,9)47(20,8)15-14-45(21,25)6)63-42-36(31(55)30(54)35(66-42)39(60)61)67-41-33(57)28(52)29(53)34(65-41)38(58)59/h16,19,21,23-37,40-42,50-57H,10-15,17-18H2,1-9H3,(H,58,59)(H,60,61)/t19-,21-,23-,24-,25+,26-,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,40-,41-,42+,45+,46-,47+,48+/m0/s1 PDSBBERBJSPJMP-JNPZOHSNSA-N OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O NPC471964 n.a. CHEMBL3314501 NPC471964 C44H64O18 880.41 -1.8003 4.32 3.069 18 8 293.34 25 7 62 2 InChI=1S/C44H64O18/c1-18(45)58-24-17-40(4,38(56)57)16-20-19-15-21(46)33-42(6)11-10-23(39(2,3)22(42)9-12-44(33,8)43(19,7)14-13-41(20,24)5)59-37-32(28(50)27(49)31(61-37)35(54)55)62-36-29(51)25(47)26(48)30(60-36)34(52)53/h15,20,22-33,36-37,47-51H,9-14,16-17H2,1-8H3,(H,52,53)(H,54,55)(H,56,57)/t20-,22-,23-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,36-,37-,40+,41+,42-,43+,44+/m0/s1 OBFDSOYVKVRFGY-GKDIEYKBSA-N CC(=O)O[C@@H]1C[C@@](C)(C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)C(=O)O NPC471967 n.a. CHEMBL3314506 NPC471967 C36H56O9 632.39 -0.0638 4.43 5.637 9 5 153.75 16 6 45 1 InChI=1S/C36H56O9/c1-31(2)23-8-11-36(7)28(34(23,5)10-9-24(31)45-29-27(41)26(40)25(39)22(18-37)44-29)21(38)16-19-20-17-33(4,30(42)43)13-12-32(20,3)14-15-35(19,36)6/h16,20,22-29,37,39-41H,8-15,17-18H2,1-7H3,(H,42,43)/t20-,22+,23-,24-,25+,26-,27+,28+,29-,32+,33-,34-,35+,36+/m0/s1 UREFTEYUCRFTIM-CLCIBRLLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC471968 n.a. CHEMBL3314595 NPC471968 C38H50O7 618.36 3.7943 4.87 9.197 5 2 110.13 21 4 45 1 InChI=1S/C38H50O7/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)45-32(37)30(44-33(42)25-13-16-28(39)29(40)19-25)31(41)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37-,38-/m0/s1 RDDLFZCCGRCSQD-PFACJMQPSA-N CC(=CC[C@]12C(=O)C(=C3[C@@](C1=O)(C[C@@H](C(O3)(C)C)CC=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)OC(=O)c1ccc(c(c1)O)O)C NPC471969 n.a. CHEMBL3314596 NPC471969 C38H48O7 616.34 3.7128 4.87 7.083 4 3 121.13 21 4 45 1 InChI=1S/C38H48O7/c1-20(2)11-12-25-19-37(18-24(22(5)6)15-27(39)23(7)8)33(43)31-32(42)26-16-28(40)29(41)17-30(26)45-34(31)38(35(37)44,36(25,9)10)14-13-21(3)4/h11,13,16-17,24-25,27,39-41H,5,7,12,14-15,18-19H2,1-4,6,8-10H3/t24-,25-,27?,37-,38+/m1/s1 FEGWCWSOMOLCAP-SATKQSCPSA-N CC(=CC[C@]12c3oc4cc(O)c(cc4c(=O)c3C(=O)[C@@](C1=O)(C[C@H](C(=C)C)CC(C(=C)C)O)C[C@H](C2(C)C)CC=C(C)C)O)C NPC471970 n.a. CHEMBL3314597 NPC471970 C39H54O8 650.38 3.139 4.87 7.81 6 4 141.36 27 3 47 2 InChI=1S/C39H54O8/c1-22(2)12-13-26(24(5)6)20-38-21-27(19-30(42)37(9,10)47-11)36(7,8)39(35(38)46,17-16-23(3)4)34(45)31(33(38)44)32(43)25-14-15-28(40)29(41)18-25/h12,14-16,18,26-27,30,40-42,44H,5,13,17,19-21H2,1-4,6-11H3/t26?,27-,30+,38-,39+/m1/s1 CUGYULTVVPEDBO-VZXWCEDBSA-N COC([C@H](C[C@@H]1C[C@]2(CC(C(=C)C)CC=C(C)C)C(=C(C(=O)[C@](C1(C)C)(C2=O)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)O)O)(C)C NPC471971 n.a. CHEMBL3314598 NPC471971 C38H50O7 618.36 3.7506 4.87 7.655 5 4 132.13 24 3 45 2 InChI=1S/C38H50O7/c1-21(2)11-13-27-20-37(19-26(23(5)6)18-29(40)24(7)8)33(43)31(32(42)25-12-14-28(39)30(41)17-25)34(44)38(35(37)45,36(27,9)10)16-15-22(3)4/h11-12,14-15,17,26-27,29,39-41,43H,5,7,13,16,18-20H2,1-4,6,8-10H3/t26?,27-,29-,37-,38+/m1/s1 DIAUICLIYKIHDM-HQWNKIRLSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(CC(C(=C)C)C[C@H](C(=C)C)O)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C NPC471972 n.a. CHEMBL3314599 NPC471972 C38H50O7 618.36 3.7506 4.87 7.655 5 4 132.13 24 3 45 2 InChI=1S/C38H50O7/c1-21(2)11-13-27-20-37(19-26(23(5)6)18-29(40)24(7)8)33(43)31(32(42)25-12-14-28(39)30(41)17-25)34(44)38(35(37)45,36(27,9)10)16-15-22(3)4/h11-12,14-15,17,26-27,29,39-41,43H,5,7,13,16,18-20H2,1-4,6,8-10H3/t26?,27-,29+,37-,38+/m1/s1 DIAUICLIYKIHDM-OVGZQZJUSA-N CC(=CC[C@]12C(=O)C(=C([C@@](C1=O)(CC(C(=C)C)C[C@@H](C(=C)C)O)C[C@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C NPC471974 n.a. CHEMBL3314601 NPC471974 C38H48O6 600.35 4.2062 4.98 8.034 4 2 108.74 21 1 44 1 InChI=1S/C38H48O6/c1-21(2)11-12-26(24(7)8)19-36-20-28-27(17-23(5)6)38(33(36)43,31(41)25-13-14-29(39)30(40)18-25)34(44)37(32(36)42,35(28,9)10)16-15-22(3)4/h11,13-15,17-18,26-28,39-40H,7,12,16,19-20H2,1-6,8-10H3/t26?,27-,28+,36+,37-,38-/m1/s1 PZEUWVRPGGVSMR-UJFGPWOYSA-N CC(=CC[C@@]12C(=O)[C@]3(CC(C(=C)C)CC=C(C)C)C[C@H](C2(C)C)[C@H]([C@](C1=O)(C3=O)C(=O)c1ccc(c(c1)O)O)C=C(C)C)C NPC471975 n.a. CHEMBL3314603 NPC471975 C38H48O6 600.35 4.4326 4.98 9.068 3 2 100.9 20 4 44 1 InChI=1S/C38H48O6/c1-21(2)11-13-25(24(7)8)19-37-20-26(14-12-22(3)4)36(9,10)38(35(37)43,16-15-23(5)6)33(42)31-32(41)27-17-28(39)29(40)18-30(27)44-34(31)37/h11-12,15,17-18,25-26,39-40H,7,13-14,16,19-20H2,1-6,8-10H3/t25?,26-,37-,38+/m0/s1 HYNZAJHRFWJBPW-IVQHQZAFSA-N CC(=CC[C@@]12C(=O)c3c(=O)c4cc(O)c(cc4oc3[C@](C1=O)(CC(C(=C)C)CC=C(C)C)C[C@@H](C2(C)C)CC=C(C)C)O)C NPC471977 n.a. CHEMBL3314701 NPC471977 C41H47NO17 825.28 -2.1754 3.99 3.891 18 2 246.68 22 6 59 2 InChI=1S/C41H47NO17/c1-19-20(2)35(48)58-32-30(57-36(49)25-13-10-9-11-14-25)34(56-24(6)46)40(18-52-21(3)43)33(55-23(5)45)29(54-22(4)44)27-31(47)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19-,20-,27+,29+,30-,31+,32-,33+,34-,38-,39-,40+,41-/m0/s1 VPOWXEIDLLAQCZ-ZIOKJLJGSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4O)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O NPC471978 n.a. CHEMBL3314702 NPC471978 C35H41NO17 747.24 -3.3104 3.33 0.401 17 5 267.91 18 6 53 1 InChI=1S/C35H41NO17/c1-16(38)49-23-21-26(50-17(2)39)35-33(5,46)27(22(40)24(41)34(35,14-37)25(23)42)51-30(45)31(3,52-28(43)18-9-12-47-13-18)10-8-20-19(7-6-11-36-20)29(44)48-15-32(21,4)53-35/h6-7,9,11-13,21-27,37,40-42,46H,8,10,14-15H2,1-5H3/t21-,22-,23-,24+,25-,26-,27+,31+,32+,33+,34+,35+/m1/s1 HGMLQEJTURHNRT-XYFWFBGBSA-N OC[C@]12[C@@H](O)[C@@H](O)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1O)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@](C(=O)O3)(C)OC(=O)c1ccoc1)(C)O NPC471979 n.a. CHEMBL3314703 NPC471979 C46H49NO22 967.27 -1.958 3.99 2.409 21 1 305.33 26 7 69 2 InChI=1S/C46H49NO22/c1-22(48)60-21-45-36(64-25(4)51)32(62-23(2)49)31-34(63-24(3)50)46(45)44(8,57)35(33(37(45)65-26(5)52)66-38(53)27-12-16-58-18-27)67-41(56)42(6,68-39(54)28-13-17-59-19-28)14-11-30-29(10-9-15-47-30)40(55)61-20-43(31,7)69-46/h9-10,12-13,15-19,31-37,57H,11,14,20-21H2,1-8H3/t31-,32-,33+,34-,35+,36-,37+,42+,43+,44+,45-,46+/m1/s1 RZVUCQZHOKQLFV-HBTQTPQTSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3cocc3)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@](C(=O)O3)(C)OC(=O)c1cocc1)(C)O NPC471980 n.a. CHEMBL3314704 NPC471980 C37H39NO9 641.26 -1.1154 4.43 8.495 10 2 141.48 16 6 47 2 InChI=1S/C37H39NO9/c1-34(2)27-21-29(44-30(40)17-16-24-11-6-4-7-12-24)36(23-39)28(45-32(41)25-13-8-5-9-14-25)18-19-35(3,43)37(36,47-34)31(27)46-33(42)26-15-10-20-38-22-26/h4-17,20,22,27-29,31,39,43H,18-19,21,23H2,1-3H3/b17-16-/t27-,28+,29-,31-,35+,36+,37+/m1/s1 DHSWGWBPMGBLTM-QHLYSJRZSA-N OC[C@@]12[C@H](OC(=O)/C=C\c3ccccc3)C[C@@H]3[C@H]([C@]2(OC3(C)C)[C@@](CC[C@@H]1OC(=O)c1ccccc1)(C)O)OC(=O)c1cccnc1 NPC471981 n.a. CHEMBL3314705 NPC471981 C21H20O6 368.13 0.7034 3.11 3.946 1 2 85.22 10 3 27 0 InChI=1S/C21H20O6/c1-12(2)4-9-15-17(22)10-16-18(23)11-19(27-21(16)20(15)24)26-14-7-5-13(25-3)6-8-14/h4-8,10-11,22,24H,9H2,1-3H3 KOKIVZSWNDCWDJ-UHFFFAOYSA-N COc1ccc(cc1)Oc1cc(=O)c2c(o1)c(O)c(c(c2)O)CC=C(C)C NPC471982 n.a. CHEMBL3314706 NPC471982 C26H28O6 436.19 1.8185 3.66 4.063 1 3 96.22 14 3 32 0 InChI=1S/C26H28O6/c1-14(2)6-8-16-10-17(11-22(30)25(16)31-5)23-13-21(29)24-20(28)12-19(27)18(26(24)32-23)9-7-15(3)4/h6-7,10-13,27-28,30H,8-9H2,1-5H3 HOPYPXDRQYCVEL-UHFFFAOYSA-N COc1c(O)cc(cc1CC=C(C)C)c1cc(=O)c2c(o1)c(CC=C(C)C)c(cc2O)O NPC471983 n.a. CHEMBL3314707 NPC471983 C19H20O5 328.13 -0.259 3 3.062 0 0 46.15 10 3 24 0 InChI=1S/C19H20O5/c1-20-14-8-11-6-7-12-9-16(22-3)18(23-4)19(24-5)17(12)13(11)10-15(14)21-2/h6-10H,1-5H3 RNTAIKBFRNJDIV-UHFFFAOYSA-N COc1cc2ccc3c(c2cc1OC)c(OC)c(c(c3)OC)OC NPC472014 n.a. CHEMBL3325482 NPC472014 C15H20O4 264.14 0.948 2.67 0.314 4 2 74.6 6 2 19 0 InChI=1S/C15H20O4/c1-8(14(17)18)10-4-5-15(3,19)12-7-13(16)9(2)11(12)6-10/h10,12,19H,1,4-7H2,2-3H3,(H,17,18)/t10-,12-,15+/m1/s1 VCHULWRCOUYDBJ-HCKVZZMMSA-N OC(=O)C(=C)[C@@H]1CC[C@]([C@H]2C(=C(C)C(=O)C2)C1)(C)O NPC472015 n.a. CHEMBL3325483 NPC472015 C21H30O8 410.19 -0.5173 2.89 0.762 8 4 133.52 11 3 29 0 InChI=1S/C21H30O8/c1-9-4-5-12(6-14-11(3)15(23)7-13(9)14)10(2)20(27)29-21-19(26)18(25)17(24)16(8-22)28-21/h9,12-13,16-19,21-22,24-26H,2,4-8H2,1,3H3/t9-,12+,13-,16+,17+,18-,19+,21-/m0/s1 WGTPPFZNEIDERF-DLYIZJFUSA-N OC[C@H]1O[C@@H](OC(=O)C(=C)[C@@H]2CC[C@@H]([C@H]3C(=C(C)C(=O)C3)C2)C)[C@@H]([C@H]([C@@H]1O)O)O NPC472016 n.a. CHEMBL3325487 NPC472016 C26H26O12 530.14 -2.1355 3 1.406 8 6 200.28 17 3 38 1 InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26-/m1/s1 PKJBSZTYNDRXEQ-OKXQOVHHSA-N COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@@H]([C@@H](C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O NPC472028 n.a. CHEMBL333068 10769395 NPC472028 C35H54O6 570.39 1.9363 4.65 10.743 6 1 89.9 19 5 41 1 InChI=1S/C35H54O6/c1-20(2)21(3)10-11-22(4)25-14-15-32(8)26-12-13-27-33(9,30(38)39)28(40-23(5)36)18-29(41-24(6)37)35(27)19-34(26,35)17-16-31(25,32)7/h20,22,25-29H,3,10-19H2,1-2,4-9H3,(H,38,39)/t22-,25-,26+,27+,28+,29+,31-,32+,33+,34+,35-/m1/s1 XXQZXARMTRVCHW-VSMYQFNNSA-N CC(=O)O[C@H]1C[C@H](OC(=O)C)[C@@]([C@H]2[C@@]31C[C@@]13CC[C@]3([C@@]([C@@H]1CC2)(C)CC[C@@H]3[C@@H](CCC(=C)C(C)C)C)C)(C)C(=O)O NPC472087 n.a. CHEMBL3337985 NPC472087 C33H36O8 560.24 -1.3426 4.21 5.694 0 4 117.84 20 4 41 2 InChI=1S/C33H36O8/c1-38-24-17-23(10-7-21-9-12-28(35)33(15-21)41-4)25(30(37)18-24)19-26-29(36)13-22(16-31(26)39-2)6-5-20-8-11-27(34)32(14-20)40-3/h8-9,11-18,34-37H,5-7,10,19H2,1-4H3 MYXFYTSPQNYZQQ-UHFFFAOYSA-N COc1cc(O)c(c(c1)CCc1ccc(c(c1)OC)O)Cc1c(O)cc(cc1OC)CCc1ccc(c(c1)OC)O NPC472088 n.a. CHEMBL3337986 NPC472088 C33H36O8 560.24 -1.3426 4.21 5.694 0 4 117.84 20 4 41 2 InChI=1S/C33H36O8/c1-38-30-16-22(6-5-20-8-11-27(35)32(14-20)40-3)13-29(37)26(30)19-25-23(17-24(34)18-31(25)39-2)10-7-21-9-12-28(36)33(15-21)41-4/h8-9,11-18,34-37H,5-7,10,19H2,1-4H3 RDGOSLNNWLLSGF-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)O)cc(c1Cc1c(CCc2ccc(c(c2)OC)O)cc(cc1OC)O)O NPC472089 n.a. CHEMBL3337987 NPC472089 C32H34O7 530.23 -1.2908 4.21 6.349 0 4 108.61 18 4 39 2 InChI=1S/C32H34O7/c1-37-30-16-22(8-7-21-10-12-28(35)32(15-21)39-3)14-29(36)27(30)19-26-23(17-25(34)18-31(26)38-2)11-9-20-5-4-6-24(33)13-20/h4-6,10,12-18,33-36H,7-9,11,19H2,1-3H3 JESCIZJNBFYYQC-UHFFFAOYSA-N COc1cc(CCc2ccc(c(c2)OC)O)cc(c1Cc1c(CCc2cccc(c2)O)cc(cc1OC)O)O NPC472090 n.a. CHEMBL3337988 NPC472090 C33H36O8 560.24 -1.3426 4.21 5.694 0 4 117.84 20 4 41 2 InChI=1S/C33H36O8/c1-38-30-17-24(34)15-22(9-5-20-7-11-28(36)32(13-20)40-3)26(30)19-27-23(16-25(35)18-31(27)39-2)10-6-21-8-12-29(37)33(14-21)41-4/h7-8,11-18,34-37H,5-6,9-10,19H2,1-4H3 UGXICHSLUREHPI-UHFFFAOYSA-N COc1cc(O)cc(c1Cc1c(CCc2ccc(c(c2)OC)O)cc(cc1OC)O)CCc1ccc(c(c1)OC)O NPC472091 n.a. CHEMBL3337989 NPC472091 C33H36O8 560.24 -1.3426 4.21 5.694 0 4 117.84 20 4 41 2 InChI=1S/C33H36O8/c1-38-24-15-22(9-5-20-7-11-28(34)32(13-20)40-3)26(30(36)17-24)19-27-23(16-25(39-2)18-31(27)37)10-6-21-8-12-29(35)33(14-21)41-4/h7-8,11-18,34-37H,5-6,9-10,19H2,1-4H3 JCBRUAUULQQDDN-UHFFFAOYSA-N COc1cc(O)c(c(c1)CCc1ccc(c(c1)OC)O)Cc1c(O)cc(cc1CCc1ccc(c(c1)OC)O)OC NPC472092 n.a. CHEMBL3337990 NPC472092 C33H36O8 560.24 -1.3426 4.21 5.694 0 4 117.84 20 4 41 2 InChI=1S/C33H36O8/c1-38-25-16-23(10-6-21-8-12-29(36)33(14-21)41-4)26(30(37)18-25)19-27-22(15-24(34)17-31(27)39-2)9-5-20-7-11-28(35)32(13-20)40-3/h7-8,11-18,34-37H,5-6,9-10,19H2,1-4H3 AIHKAZBYZNHPKP-UHFFFAOYSA-N COc1cc(O)c(c(c1)CCc1ccc(c(c1)OC)O)Cc1c(CCc2ccc(c(c2)OC)O)cc(cc1OC)O NPC472093 n.a. CHEMBL3337991 NPC472093 C17H20O5 304.13 -0.9512 2.78 2.64 0 2 68.15 11 2 22 0 InChI=1S/C17H20O5/c1-20-14-7-6-11(8-13(14)18)4-5-12-9-15(21-2)17(19)16(10-12)22-3/h6-10,18-19H,4-5H2,1-3H3 DZSCHUVHPWQTCQ-UHFFFAOYSA-N COc1ccc(cc1O)CCc1cc(OC)c(c(c1)OC)O NPC472206 n.a. CHEMBL334861 455256 NPC472206 C32H27BrO5 570.1 1.4427 4.32 8.534 2 0 61.83 8 6 38 1 InChI=1S/C32H27BrO5/c1-17-18(2)36-29-22-14-15-32(3,4)38-30(22)26-23(19-8-6-5-7-9-19)16-24(34)37-31(26)27(29)25(17)28(35)20-10-12-21(33)13-11-20/h5-18,25H,1-4H3/t17-,18+,25-/m0/s1 DQVQZUBFENXUBC-ATLLOTDBSA-N C[C@H]1Oc2c([C@H]([C@H]1C)C(=O)c1ccc(cc1)Br)c1oc(=O)cc(c1c1c2C=CC(O1)(C)C)c1ccccc1 NPC472261 n.a. CHEMBL3355660 NPC472261 C32H32O8 544.21 -1.7997 4.1 2.044 5 3 122.52 11 6 40 0 InChI=1S/C32H32O8/c1-15-11-21-24(16(2)40-15)29(35)27-19(7-6-8-23(27)38-4)32(21,39-5)20-10-9-17-12-18-13-31(3,37)14-22(33)25(18)30(36)26(17)28(20)34/h6-10,12,15-16,34,36-37H,11,13-14H2,1-5H3/t15-,16+,31-,32?/m0/s1 HCQUPSKUOXQBMU-GLDMDUAVSA-N COc1cccc2c1C(=O)C1=C(C2(OC)c2ccc3c(c2O)c(O)c2c(c3)C[C@](CC2=O)(C)O)C[C@@H](O[C@@H]1C)C NPC472262 n.a. CHEMBL3355663 NPC472262 C30H22O6 478.14 -0.5626 4.1 5.076 2 4 115.06 7 6 36 1 InChI=1S/C30H22O6/c1-13-8-16-12-15-6-7-18(28(34)24(15)29(35)23(16)21(32)10-13)25-17-4-3-5-20(31)26(17)30(36)27-19(25)9-14(2)11-22(27)33/h3-11,25,31-34H,12H2,1-2H3 CECFRXAAINWUNH-UHFFFAOYSA-N Cc1cc(O)c2c(c1)Cc1c(C2=O)c(O)c(cc1)C1c2cccc(c2C(=O)c2c1cc(C)cc2O)O NPC472264 n.a. CHEMBL3356396 NPC472264 C28H47NO4 461.35 2.1153 3.99 9.48 5 1 75.96 25 1 33 2 InChI=1S/C28H47NO4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)18-19-33-26(30)17-16-25-24(6)27(31)29-28(25)32/h18,20-22H,7-17,19H2,1-6H3,(H,29,31,32)/b23-18+/t21-,22-/m1/s1 HGGYIQWUUJPSKB-MRIFWDATSA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/COC(=O)CCC1=C(C)C(=NC1=O)O)/C NPC472265 n.a. CHEMBL3356399 NPC472265 C29H46O2 426.35 1.4123 4.43 8.867 2 1 37.3 12 4 31 1 InChI=1S/C29H46O2/c1-18(2)23(20(4)30)9-7-19(3)25-11-12-26-24-10-8-21-17-22(31)13-15-28(21,5)27(24)14-16-29(25,26)6/h8-9,18-19,22,24-27,31H,7,10-17H2,1-6H3/b23-9+/t19-,22+,24+,25-,26+,27+,28+,29-/m1/s1 FVDBETHWYUBTJW-FONZPGPPSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C/C=C(/C(=O)C)\C(C)C)C)C)C1)C NPC472266 n.a. CHEMBL3356401 NPC472266 C20H36O2 308.27 1.9197 3.44 8.257 2 0 26.3 16 1 22 2 InChI=1S/C20H36O2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(21)22-19/h14-17,19H,6-13H2,1-5H3/t16-,17-,19?/m1/s1 JSFGMLXYFVQJCV-QNZPCDNOSA-N C[C@@H](CCC1OC(=O)C=C1C)CCC[C@@H](CCCC(C)C)C NPC472269 n.a. CHEMBL3357151 NPC472269 C88H138O38 1802.89 -4.4111 6.96 1.97 38 19 583.26 62 12 126 3 InChI=1S/C88H138O38/c1-14-83(9,109)24-16-18-40(3)71(106)111-38-50-58(98)68(121-72(107)42(33-89)19-17-25-84(10,110)15-2)70(125-76-64(104)60(100)66(41(4)117-76)122-75-65(105)67(48(93)37-114-75)123-73-61(101)54(94)45(90)34-112-73)79(119-50)126-80(108)88-30-28-81(5,6)32-44(88)43-20-21-52-85(11)26-23-53(82(7,8)51(85)22-27-87(52,13)86(43,12)29-31-88)120-77-63(103)59(99)57(97)49(118-77)39-116-78-69(56(96)47(92)36-115-78)124-74-62(102)55(95)46(91)35-113-74/h14-15,18-20,41,44-70,73-79,89-105,109-110H,1-2,16-17,21-39H2,3-13H3/b40-18+,42-19-/t41-,44-,45+,46+,47-,48+,49+,50+,51-,52+,53-,54-,55-,56-,57+,58+,59-,60-,61+,62+,63+,64+,65+,66-,67-,68-,69+,70+,73-,74-,75-,76-,77-,78-,79-,83+,84?,85-,86+,87+,88-/m0/s1 JZWICBROGGTPEB-BVTFHXJVSA-N OC/C(=C/CCC(C=C)(O)C)/C(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H](O[C@@H]([C@H]1O)COC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C NPC472270 n.a. CHEMBL3357152 NPC472270 C94H148O43 1964.94 -6.2311 7.07 0.113 43 22 662.41 68 13 137 3 InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)131-72-56(101)41(4)126-84(75(72)132-77(116)43(33-95)20-18-26-90(11,119)16-2)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96)34-120-78)85(129-51)137-86(117)94-30-29-87(6,7)31-45(94)44-21-22-53-91(12)27-24-55(88(8,9)52(91)23-28-92(53,13)93(44,14)32-54(94)100)130-82-67(112)62(107)60(105)50(128-82)38-124-83-73(59(104)48(98)36-123-83)135-79-66(111)58(103)47(97)35-121-79/h15-16,19-21,41-42,45-75,78-85,95-114,118-119H,1-2,17-18,22-39H2,3-14H3/b40-19+,43-20+/t41-,42-,45-,46+,47+,48-,49+,50+,51+,52-,53+,54+,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,78-,79-,80-,81-,82-,83-,84+,85-,89-,90?,91-,92+,93+,94+/m0/s1 XTKIFEUKAOFVDD-FJZFINPGSA-N OC/C(=C\CCC(C=C)(O)C)/C(=O)O[C@H]1[C@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(C[C@H]3O)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@H]([C@@H]([C@H]3O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)/C(=C/CC[C@](C=C)(O)C)/C)O)C NPC472272 n.a. CHEMBL3357409 NPC472272 C20H32O5 352.22 -1.0917 3.11 2.368 5 4 97.99 8 4 25 0 InChI=1S/C20H32O5/c1-17-6-3-7-18(2,16(23)24)14(17)8-15(22)19-9-12(4-5-13(17)19)20(25,10-19)11-21/h12-15,21-22,25H,3-11H2,1-2H3,(H,23,24)/t12-,13+,14+,15+,17+,18-,19-,20+/m1/s1 DJQLZKDZWLXHRN-IZFMTULVSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@@](C)(CCC1)C(=O)O)C NPC472274 n.a. CHEMBL3357411 NPC472274 C26H40O9 496.27 -2.2999 3.33 1.114 9 6 156.91 13 5 35 1 InChI=1S/C26H40O9/c1-24-6-3-7-25(2,23(33)35-22-21(32)20(31)19(30)15(12-28)34-22)17(24)8-18(29)26-9-13(4-5-16(24)26)14(10-26)11-27/h10,13,15-22,27-32H,3-9,11-12H2,1-2H3/t13-,15-,16+,17+,18+,19-,20+,21-,22+,24+,25-,26-/m1/s1 KMTDKRRUMIWTKB-QVWXXIMOSA-N OCC1=C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)[C@@](C)(CCC1)C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC472275 n.a. CHEMBL3357564 NPC472275 C24H26O5 394.18 1.2721 3.55 5.535 1 2 75.99 12 3 29 1 InChI=1S/C24H26O5/c1-7-24(4,5)17-10-16-21(27)15-11-18(25)19(26)12-20(15)29-22(16)14(23(17)28-6)9-8-13(2)3/h7-13,25-26H,1H2,2-6H3/b9-8+ DYYKYGKKMWGMJD-CMDGGOBGSA-N COc1c(/C=C/C(C)C)c2oc3cc(O)c(cc3c(=O)c2cc1C(C=C)(C)C)O NPC472276 n.a. CHEMBL3357565 NPC472276 C23H22O6 394.14 0.3303 3.33 2.559 1 2 85.22 7 5 29 0 InChI=1S/C23H22O6/c1-10-23(4,5)17-15(27-10)9-14-16(19(17)26)18(25)12-8-13(24)21-11(20(12)28-14)6-7-22(2,3)29-21/h6-10,24,26H,1-5H3/t10-/m0/s1 UNAGKSRBZSVESZ-JTQLQIEISA-N Oc1cc2c(c3c1OC(C)(C)C=C3)oc1c(c2=O)c(O)c2c(c1)O[C@H](C2(C)C)C NPC472277 n.a. CHEMBL3357566 NPC472277 C24H26O6 410.17 1.2481 3.44 3.577 1 2 85.22 11 4 30 0 InChI=1S/C24H26O6/c1-11(2)7-8-14-20-16(18(26)13-9-10-15(25)19(27)22(13)30-20)23-17(21(14)28-6)24(4,5)12(3)29-23/h7,9-10,12,25,27H,8H2,1-6H3/t12-/m1/s1 WJLIWRPTTBXGIV-GFCCVEGCSA-N COc1c(CC=C(C)C)c2oc3c(O)c(O)ccc3c(=O)c2c2c1C(C)(C)[C@H](O2)C NPC472278 n.a. CHEMBL3357567 NPC472278 C24H26O6 410.17 1.2481 3.44 3.577 1 2 85.22 11 4 30 0 InChI=1S/C24H26O6/c1-11(2)7-8-13-21-18(20(27)14-9-15(25)16(26)10-17(14)30-21)23-19(22(13)28-6)24(4,5)12(3)29-23/h7,9-10,12,25-26H,8H2,1-6H3/t12-/m0/s1 CVIHMVHCWYWWPC-LBPRGKRZSA-N COc1c(CC=C(C)C)c2oc3cc(O)c(cc3c(=O)c2c2c1C(C)(C)[C@@H](O2)C)O NPC472279 n.a. CHEMBL3357568 NPC472279 C19H20O5 328.13 -0.6558 3 4.109 1 3 86.99 11 2 24 0 InChI=1S/C19H20O5/c1-11(2)7-8-13-10-15(17(22)18(23)19(13)24-3)16(21)12-5-4-6-14(20)9-12/h4-11,20,22-23H,1-3H3/b8-7+ REGLPHMRGPAILU-BQYQJAHWSA-N COc1c(/C=C/C(C)C)cc(c(c1O)O)C(=O)c1cccc(c1)O NPC472280 n.a. CHEMBL3357569 NPC472280 C18H16O5 312.1 -0.7369 2.89 2.817 1 3 86.99 7 3 23 0 InChI=1S/C18H16O5/c1-18(2)7-6-11-9-13(15(21)16(22)17(11)23-18)14(20)10-4-3-5-12(19)8-10/h3-9,19,21-22H,1-2H3 ASSSQKWXNKLYGG-UHFFFAOYSA-N Oc1cccc(c1)C(=O)c1cc2C=CC(Oc2c(c1O)O)(C)C NPC472282 n.a. CHEMBL3357580 NPC472282 C32H42O10 586.28 -0.2712 3.88 2.378 9 1 141.87 16 6 42 0 InChI=1S/C32H42O10/c1-8-15(2)27(36)41-25-20-23(35)31(6,22(29(25,3)4)21(34)28(37)38-7)17-9-11-30(5)18(32(17)26(20)42-32)13-19(33)40-24(30)16-10-12-39-14-16/h10,12,14-15,17-18,20-22,24-26,34H,8-9,11,13H2,1-7H3/t15-,17?,18+,20-,21+,22-,24-,25+,26+,30+,31+,32+/m0/s1 FCMCCFULNAGOLE-GUMQSGBDSA-N COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)[C@H](CC)C)[C@@H]2C(=O)[C@]1(C)C1CC[C@@]3([C@H]([C@]41[C@@H]2O4)CC(=O)O[C@H]3c1ccoc1)C)O NPC472283 n.a. CHEMBL3357581 14587331 NPC472283 C34H42O10 610.28 1.9719 4.1 3.379 9 0 135.41 17 5 44 0 InChI=1S/C34H42O10/c1-9-17(2)30(38)44-29-21-14-20-22(10-12-33(6)23(20)15-24(36)43-28(33)19-11-13-41-16-19)34(7,27(21)37)26(32(29,4)5)25(31(39)40-8)42-18(3)35/h9,11,13-14,16,21-23,25-26,28-29H,10,12,15H2,1-8H3/b17-9+/t21-,22-,23-,25+,26-,28-,29+,33+,34+/m0/s1 QYULJHYYKMGSKH-ZPGLWJSISA-N COC(=O)[C@@H]([C@H]1C(C)(C)[C@H](OC(=O)/C(=C/C)/C)[C@@H]2C(=O)[C@]1(C)[C@H]1CC[C@@]3([C@H](C1=C2)CC(=O)O[C@H]3c1ccoc1)C)OC(=O)C NPC472364 n.a. CHEMBL3393845 NPC472364 C17H16O5 300.1 -0.9269 2.78 2.839 1 2 75.99 9 2 22 0 InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)7-6-11-4-3-5-12(18)8-11/h3-10,18,20H,1-2H3/b7-6+ PTQXQIDDMDYWCX-VOTSOKGWSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1cccc(c1)O NPC472365 n.a. CHEMBL3393846 NPC472365 C17H16O6 316.09 -1.3872 2.67 1.665 1 3 96.22 10 2 23 0 InChI=1S/C17H16O6/c1-22-12-8-15(21)17(16(9-12)23-2)13(19)6-4-10-3-5-11(18)7-14(10)20/h3-9,18,20-21H,1-2H3/b6-4+ MGAMNVYDDRRLAR-GQCTYLIASA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(cc1O)O NPC472366 n.a. CHEMBL3393848 NPC472366 C19H20O4 312.14 0.8174 3.11 5.503 1 1 55.76 10 2 23 1 InChI=1S/C19H20O4/c1-12-6-5-7-13(2)15(12)8-9-16(20)19-17(21)10-14(22-3)11-18(19)23-4/h5-11,21H,1-4H3/b9-8+ PKVKHGBOZBRSTN-CMDGGOBGSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1c(C)cccc1C NPC472367 n.a. CHEMBL3393849 NPC472367 C19H20O4 312.14 -0.1597 3.11 5.749 1 1 55.76 10 2 23 1 InChI=1S/C19H20O4/c1-4-13-7-5-6-8-14(13)9-10-16(20)19-17(21)11-15(22-2)12-18(19)23-3/h5-12,21H,4H2,1-3H3/b10-9+ SHBKUTIKTMLUGQ-MDZDMXLPSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1CC NPC472368 n.a. CHEMBL3393850 NPC472368 C20H22O4 326.15 0.1063 3.22 6.257 1 1 55.76 11 2 24 1 InChI=1S/C20H22O4/c1-13(2)16-8-6-5-7-14(16)9-10-17(21)20-18(22)11-15(23-3)12-19(20)24-4/h5-13,22H,1-4H3/b10-9+ IOUMYYINEDYFTK-MDZDMXLPSA-N COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccccc1C(C)C NPC472369 n.a. CHEMBL3394771 NPC472369 C34H26O7 546.17 -2.905 4.43 5.532 2 7 141.61 12 5 41 2 InChI=1S/C34H26O7/c35-20-22-4-17-31(30-18-15-28(39)19-32(30)40)33(29(22)16-3-21-1-9-25(36)10-2-21)34(41,23-5-11-26(37)12-6-23)24-7-13-27(38)14-8-24/h1-2,4-15,17-19,35-41H,20H2 LSGGNLNEYGRGJO-UHFFFAOYSA-N OCc1ccc(c(c1C#Cc1ccc(cc1)O)C(c1ccc(cc1)O)(c1ccc(cc1)O)O)c1ccc(cc1O)O NPC472370 n.a. CHEMBL3394772 NPC472370 C35H28O7 560.18 -2.4965 4.54 6.051 2 6 130.61 13 5 42 2 InChI=1S/C35H28O7/c1-42-21-23-5-18-32(31-19-16-29(39)20-33(31)40)34(30(23)17-4-22-2-10-26(36)11-3-22)35(41,24-6-12-27(37)13-7-24)25-8-14-28(38)15-9-25/h2-3,5-16,18-20,36-41H,21H2,1H3 VUZJHKHDRPDRJZ-UHFFFAOYSA-N COCc1ccc(c(c1C#Cc1ccc(cc1)O)C(c1ccc(cc1)O)(c1ccc(cc1)O)O)c1ccc(cc1O)O NPC472375 n.a. CHEMBL3397058 15222314 NPC472375 C49H63NO17 937.41 -4.0164 4.87 4.674 18 7 277.63 30 7 67 3 InChI=1S/C49H63NO17/c1-7-8-11-20-33(53)50-35(27-16-12-9-13-17-27)38(56)44(60)64-30-22-49(61)42(66-43(59)28-18-14-10-15-19-28)40-47(6,41(58)37(55)34(25(30)2)46(49,4)5)31(21-32-48(40,24-63-32)67-26(3)51)65-45-39(57)36(54)29(52)23-62-45/h9-10,12-19,29-32,35-40,42,45,52,54-57,61H,7-8,11,20-24H2,1-6H3,(H,50,53)/t29-,30+,31+,32-,35+,36+,37-,38-,39-,40+,42+,45+,47-,48+,49-/m1/s1 XGWGQEYABFGJID-UVDBIDMBSA-N CCCCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)O)(C)[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O NPC472390 n.a. CHEMBL3398366 NPC472390 C32H48O13 640.31 -1.1532 3.55 0.888 13 5 198.51 21 4 45 1 InChI=1S/C32H48O13/c1-13-19-9-18-10-20(37)14(2)24(31(18,6)7)28(42-16(4)35)29(43-17(5)36)32(19,8)23(41-15(3)34)11-21(13)44-30-27(40)26(39)25(38)22(12-33)45-30/h18-23,25-30,33,37-40H,1,9-12H2,2-8H3/t18-,19-,20+,21+,22-,23+,25-,26+,27-,28-,29+,30-,32+/m1/s1 UAOMMZHRIKORJP-FLASEUCYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H](OC(=O)C)[C@@]3([C@@H](C2=C)C[C@@H]2C[C@@H](C(=C([C@H]([C@@H]3OC(=O)C)OC(=O)C)C2(C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC472391 n.a. CHEMBL3398368 NPC472391 C50H61NO18 963.39 -1.5057 4.87 4.022 19 6 283.7 30 7 69 3 InChI=1S/C50H61NO18/c1-9-24(2)43(59)51-35(28-16-12-10-13-17-28)37(56)45(61)66-31-21-50(62)42(68-44(60)29-18-14-11-15-19-29)40-48(8,41(58)39(65-26(4)52)34(25(31)3)47(50,6)7)32(20-33-49(40,23-64-33)69-27(5)53)67-46-38(57)36(55)30(54)22-63-46/h9-19,30-33,35-40,42,46,54-57,62H,20-23H2,1-8H3,(H,51,59)/b24-9+/t30-,31+,32+,33-,35+,36+,37-,38-,39-,40+,42+,46+,48-,49+,50-/m1/s1 HWPZOSPUENCAFV-OYZFOJEVSA-N C/C=C(/C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O)\C NPC472392 n.a. CHEMBL3398370 NPC472392 C48H59NO17 921.38 -1.8848 4.76 3.711 18 7 277.63 28 7 66 3 InChI=1S/C48H59NO17/c1-8-23(2)41(57)49-33(26-15-11-9-12-16-26)36(54)43(59)63-29-20-48(60)40(65-42(58)27-17-13-10-14-18-27)38-46(7,39(56)35(53)32(24(29)3)45(48,5)6)30(19-31-47(38,22-62-31)66-25(4)50)64-44-37(55)34(52)28(51)21-61-44/h8-18,28-31,33-38,40,44,51-55,60H,19-22H2,1-7H3,(H,49,57)/b23-8+/t28-,29+,30+,31-,33+,34+,35-,36-,37-,38+,40+,44+,46-,47+,48-/m1/s1 YAOWLIDDDUBAEI-ZVZSAYPQSA-N C/C=C(/C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)O)(C)[C@@H](O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O)\C NPC472393 n.a. CHEMBL3398371 NPC472393 C43H48O14 788.3 -1.4339 4.65 6.875 14 1 187.26 22 6 57 3 InChI=1S/C43H48O14/c1-24-32(51-20-14-17-29-15-10-8-11-16-29)22-34(53-25(2)44)42(57-39(49)30-18-12-9-13-19-30)35(24)36(54-26(3)45)31-21-33(48)41(7)43(50,40(31,6)23-52-41)38(56-28(5)47)37(42)55-27(4)46/h8-19,31-32,34-38,50H,1,20-23H2,2-7H3/b17-14+/t31-,32-,34-,35-,36+,37-,38-,40+,41+,42-,43-/m0/s1 TUJWWEPVYORFJP-YWBUYCSRSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@@H](OC/C=C/c3ccccc3)C[C@@H]([C@@]2(OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@@H]([C@@]2([C@]3([C@H]1CC(=O)[C@]2(OC3)C)C)O)OC(=O)C)OC(=O)C NPC472397 n.a. CHEMBL3400658 NPC472397 C26H36O8 476.24 0.3795 3.44 0.545 8 3 130.36 16 4 34 0 InChI=1S/C26H36O8/c1-12(2)22(30)34-26-19(23(26,6)7)17-9-16(11-27)10-24(31)18(8-13(3)20(24)29)25(17,32)14(4)21(26)33-15(5)28/h8-9,12,14,17-19,21,27,31-32H,10-11H2,1-7H3/t14-,17+,18-,19-,21-,24-,25-,26-/m1/s1 KJIOAJURTOBZDU-OXQILEDISA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(C)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C)(C)C NPC472398 n.a. CHEMBL3400659 NPC472398 C32H40O8 552.27 0.9012 4.1 2.176 8 3 130.36 17 5 40 0 InChI=1S/C32H40O8/c1-7-17(2)27(35)40-32-24(29(32,5)6)22-14-20(16-33)15-30(37)23(13-18(3)25(30)34)31(22,38)19(4)26(32)39-28(36)21-11-9-8-10-12-21/h8-14,17,19,22-24,26,33,37-38H,7,15-16H2,1-6H3/t17?,19-,22+,23-,24-,26-,30-,31-,32-/m1/s1 PSGAPHBVGGCVMS-RDUJSUARSA-N OCC1=C[C@H]2[C@@H]3C([C@]3(OC(=O)C(CC)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)c1ccccc1)(C)C NPC472399 n.a. CHEMBL3400660 NPC472399 C30H40O9 544.27 0.3517 3.77 2.199 9 3 147.43 19 4 39 0 InChI=1S/C30H40O9/c1-9-14(3)25(34)38-24-17(6)29(37)19-11-16(5)23(33)28(19,36)12-18(13-31)21(32)20(29)22-27(7,8)30(22,24)39-26(35)15(4)10-2/h9,11-12,15,17,19-20,22,24,31,36-37H,10,13H2,1-8H3/b14-9+/t15?,17-,19-,20+,22-,24-,28-,29+,30-/m1/s1 WXDWVELLVNXGSM-MIDVLLHRSA-N CCC(C(=O)O[C@@]12[C@H](OC(=O)/C(=C/C)/C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C(=O)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O)C NPC472400 n.a. CHEMBL3400661 NPC472400 C25H36O6 432.25 -0.0753 3.55 0.892 6 3 104.06 14 4 31 0 InChI=1S/C25H36O6/c1-7-12(2)22(29)31-25-20(23(25,5)6)18-10-15(11-26)9-16-17(8-13(3)19(16)27)24(18,30)14(4)21(25)28/h8,10,12,14,16-18,20-21,26,28,30H,7,9,11H2,1-6H3/t12?,14-,16-,17-,18+,20-,21-,24+,25-/m1/s1 LSIXYKVIRINGAR-ZEYVMIHRSA-N CCC(C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@@H]1[C@H]3C=C(C1=O)C)O)C NPC472401 n.a. CHEMBL3400662 NPC472401 C27H36O9 504.24 -0.9921 3.44 1.202 9 3 147.43 17 4 36 0 InChI=1S/C27H36O9/c1-8-12(2)23(32)36-27-20(24(27,6)7)18-19(30)16(11-28)10-25(33)17(9-13(3)21(25)31)26(18,34)14(4)22(27)35-15(5)29/h9-10,12,14,17-18,20,22,28,33-34H,8,11H2,1-7H3/t12?,14-,17-,18+,20-,22-,25-,26+,27-/m1/s1 DEJYWSYLQZVYOP-IKUTXWSVSA-N CCC(C(=O)O[C@@]12[C@H](OC(=O)C)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C(=O)C(=C[C@]1([C@H]3C=C(C1=O)C)O)CO)O)C NPC472438 n.a. CHEMBL3407503 NPC472438 C20H20O9 404.11 -2.0233 2.67 0.994 2 2 112.91 13 3 29 0 InChI=1S/C20H20O9/c1-24-12-6-9(7-13(25-2)19(12)27-4)17-20(28-5)16(23)14-11(29-17)8-10(21)18(26-3)15(14)22/h6-8,21-22H,1-5H3 GGNGEESEARSAMF-UHFFFAOYSA-N COc1c(OC)cc(cc1OC)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC NPC472446 n.a. CHEMBL3421654 NPC472446 C33H40O6 532.28 3.9772 4.43 7.437 3 3 104.06 19 3 39 1 InChI=1S/C33H40O6/c1-20(2)9-7-11-22(5)13-15-33(16-14-23(6)12-8-10-21(3)4)30-28(19-26(36)32(33)38)39-27-18-24(34)17-25(35)29(27)31(30)37/h9-10,13-14,17-19,34-36H,7-8,11-12,15-16H2,1-6H3/b22-13+,23-14+ KNDULHOSEJDEEI-MSKUYSOUSA-N C/C(=C\CC1(C/C=C(/CCC=C(C)C)\C)C(=O)C(=Cc2c1c(=O)c1c(o2)cc(cc1O)O)O)/CCC=C(C)C NPC472462 n.a. CHEMBL3422851 NPC472462 C19H16O4 308.1 -0.1669 3.11 3.295 0 2 62.83 5 4 23 0 InChI=1S/C19H16O4/c1-19(2)4-3-11-5-12-8-16(22-17(12)10-18(11)23-19)13-6-14(20)9-15(21)7-13/h3-10,20-21H,1-2H3 KIUJXFHVPMFXEJ-UHFFFAOYSA-N Oc1cc(O)cc(c1)c1oc2c(c1)cc1c(c2)OC(C=C1)(C)C NPC472515 n.a. CHEMBL3426668 NPC472515 C16H16O6 304.09 0.3731 2.56 1.306 3 0 78.9 9 2 22 0 InChI=1S/C16H16O6/c1-8(2)14(18)15(19)13-11(21-4)7-10(20-3)9-5-6-12(17)22-16(9)13/h5-8H,1-4H3 CRYMFGQAFXDXLP-UHFFFAOYSA-N COc1cc(OC)c2c(c1C(=O)C(=O)C(C)C)oc(=O)cc2 NPC472516 n.a. CHEMBL3426669 NPC472516 C15H14O5 274.08 0.4249 2.56 1.75 3 0 69.67 7 2 20 0 InChI=1S/C15H14O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-8H,1-3H3 DLRWWSBVTODTKM-UHFFFAOYSA-N COc1ccc2c(c1C(=O)C(=O)C(C)C)oc(=O)cc2 NPC472517 n.a. CHEMBL3426670 NPC472517 C13H12O5 248.07 0.0088 2.34 1.25 2 0 61.83 6 2 18 0 InChI=1S/C13H12O5/c1-16-10-7-11(17-2)9(5-6-14)13-8(10)3-4-12(15)18-13/h3-4,6-7H,5H2,1-2H3 QRXWQDFUTLGHRQ-UHFFFAOYSA-N O=CCc1c(OC)cc(c2c1oc(=O)cc2)OC NPC472518 n.a. CHEMBL3426671 NPC472518 C15H16O4 260.1 1.7765 2.67 2.553 1 0 44.76 7 2 19 0 InChI=1S/C15H16O4/c1-9(2)7-11-13(18-4)8-12(17-3)10-5-6-14(16)19-15(10)11/h5-6,8H,1,7H2,2-4H3 JVYKZDPQRAFZMD-UHFFFAOYSA-N COc1cc(OC)c2c(c1CC(=C)C)oc(=O)cc2 NPC472519 n.a. CHEMBL3426672 NPC472519 C16H16O5 288.1 1.2094 2.67 1.703 2 0 61.83 8 2 21 0 InChI=1S/C16H16O5/c1-10(9-17)4-5-11-13(19-2)8-14(20-3)12-6-7-15(18)21-16(11)12/h4,6-9H,5H2,1-3H3/b10-4+ WZYSRODKTAPDMH-ONNFQVAWSA-N COc1cc(OC)c2c(c1C/C=C(/C=O)\C)oc(=O)cc2 NPC472520 n.a. CHEMBL3426673 NPC472520 C19H26O7 366.17 0.459 2.78 1.648 3 1 83.45 15 2 26 0 InChI=1S/C19H26O7/c1-7-25-19(2,3)13(20)10-12-15-11(8-9-14(21)26-15)16(22-4)18(24-6)17(12)23-5/h8-9,13,20H,7,10H2,1-6H3/t13-/m0/s1 AUSFLTJSLYQHGL-ZDUSSCGKSA-N CCOC([C@H](Cc1c(OC)c(OC)c(c2c1oc(=O)cc2)OC)O)(C)C NPC472521 n.a. CHEMBL3426674 NPC472521 C17H20O6 320.13 0.7162 2.67 1.545 2 1 74.22 11 2 23 0 InChI=1S/C17H20O6/c1-17(2,19)9-8-11-13-10(6-7-12(18)23-13)14(20-3)16(22-5)15(11)21-4/h6-9,19H,1-5H3/b9-8+ WCKNIJCEFGBCCT-CMDGGOBGSA-N COc1c(/C=C/C(O)(C)C)c2oc(=O)ccc2c(c1OC)OC NPC472522 n.a. CHEMBL3426675 NPC472522 C17H20O5 304.13 1.992 2.78 2.633 1 0 53.99 10 2 22 0 InChI=1S/C17H20O5/c1-10(2)6-7-11-14-12(8-9-13(18)22-14)16(20-4)17(21-5)15(11)19-3/h6,8-9H,7H2,1-5H3 CJYYMPLGDRTQMA-UHFFFAOYSA-N COc1c(CC=C(C)C)c2oc(=O)ccc2c(c1OC)OC NPC472523 n.a. CHEMBL3426676 NPC472523 C20H20O5 340.13 0.7464 3.11 4.133 3 0 61.83 9 3 25 0 InChI=1S/C20H20O5/c1-12(2)8-19(22)24-11-13-4-5-15-14(9-13)10-17(23-3)16-6-7-18(21)25-20(15)16/h4-7,9-10,12H,8,11H2,1-3H3 JABCPDWEZKZNOT-UHFFFAOYSA-N COc1cc2cc(COC(=O)CC(C)C)ccc2c2c1ccc(=O)o2 NPC472524 n.a. CHEMBL3426677 NPC472524 C15H12O3 240.08 0.8602 2.78 4.039 1 0 35.53 3 3 18 0 InChI=1S/C15H12O3/c1-9-3-4-11-10(7-9)8-13(17-2)12-5-6-14(16)18-15(11)12/h3-8H,1-2H3 CJBHIYZSORBQMG-UHFFFAOYSA-N COc1cc2cc(C)ccc2c2c1ccc(=O)o2 NPC472525 n.a. CHEMBL3426686 NPC472525 C18H24O6 336.16 0.5108 2.78 2.092 3 1 74.22 13 2 24 0 InChI=1S/C18H24O6/c1-6-23-18(2,3)15(19)9-12-14(22-5)10-13(21-4)11-7-8-16(20)24-17(11)12/h7-8,10,15,19H,6,9H2,1-5H3 VLSPUKODWJUOMJ-UHFFFAOYSA-N CCOC(C(Cc1c(OC)cc(c2c1oc(=O)cc2)OC)O)(C)C NPC472545 n.a. CHEMBL3577073 NPC472545 C31H38O7 522.26 2.5383 4.1 5.687 7 1 99.13 15 4 38 1 InChI=1S/C31H38O7/c1-19(2)27(33)38-26-25(37-28(34)22-12-8-7-9-13-22)30(5)20(3)11-10-14-23(30)29(4,31(26,6)35)16-15-21-17-24(32)36-18-21/h7-9,11-13,15-17,19,23,25-26,35H,10,14,18H2,1-6H3/b16-15+/t23-,25+,26+,29-,30+,31+/m1/s1 WZRBVWLPCKNBQX-HSUYODJOSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)C(C)C)OC(=O)c1ccccc1)C NPC472546 n.a. CHEMBL3577074 NPC472546 C34H42O9 594.28 2.1386 4.21 6.025 9 1 125.43 19 4 43 2 InChI=1S/C34H42O9/c1-20(2)27(41-22(4)35)31(38)43-29-28(42-30(37)24-13-9-8-10-14-24)33(6)21(3)12-11-15-25(33)32(5,34(29,7)39)17-16-23-18-26(36)40-19-23/h8-10,12-14,16-18,20,25,27-29,39H,11,15,19H2,1-7H3/b17-16+/t25-,27?,28+,29+,32-,33+,34+/m1/s1 ACMQMVLCJMBSBV-XYLZAYCASA-N CC(=O)OC(C(=O)O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@]2(C)C(=CCC[C@@H]2[C@@]([C@@]1(C)O)(C)/C=C/C1=CC(=O)OC1)C)C(C)C NPC472547 n.a. CHEMBL3577075 NPC472547 C29H36O8 512.24 0.8978 3.77 4.852 8 2 119.36 15 4 37 0 InChI=1S/C29H36O8/c1-17-10-9-13-21-27(17,3)25(37-26(33)20-11-7-6-8-12-20)24(32)29(5,34)28(21,4)22(36-18(2)30)14-19-15-23(31)35-16-19/h6-8,10-12,15,21-22,24-25,32,34H,9,13-14,16H2,1-5H3/t21-,22-,24-,25-,27-,28-,29-/m0/s1 ZKHBROAKTHLSDB-XMHNGFDVSA-N CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)O)OC(=O)c1ccccc1)C)CC1=CC(=O)OC1 NPC472548 n.a. CHEMBL3577076 NPC472548 C34H38O8 574.26 0.9717 4.32 7.739 8 1 108.36 11 6 42 1 InChI=1S/C34H38O8/c1-21-12-11-17-24-31(21,2)28(41-30(38)23-15-9-6-10-16-23)27(36)33(4)32(24,3)25(18-34(42-33)19-26(35)39-20-34)40-29(37)22-13-7-5-8-14-22/h5-10,12-16,24-25,27-28,36H,11,17-20H2,1-4H3/t24-,25-,27-,28-,31-,32-,33-,34+/m0/s1 ZAYKMDVKSXAHIM-ANYWXESPSA-N O=C1OC[C@]2(C1)C[C@H](OC(=O)c1ccccc1)[C@]1([C@](O2)(C)[C@@H](O)[C@@H]([C@@]2([C@@H]1CCC=C2C)C)OC(=O)c1ccccc1)C NPC472549 n.a. CHEMBL3577077 NPC472549 C34H38O9 590.25 0.3195 4.21 7.404 9 2 128.59 12 6 43 1 InChI=1S/C34H38O9/c1-20-12-11-17-23-31(20,2)27(42-29(38)22-15-9-6-10-16-22)25(35)33(4)32(23,3)24(41-28(37)21-13-7-5-8-14-21)18-34(43-33)19-40-30(39)26(34)36/h5-10,12-16,23-27,35-36H,11,17-19H2,1-4H3/t23-,24-,25-,26-,27-,31-,32-,33-,34-/m0/s1 OZTNIMLSGDADPT-LNLDCUPPSA-N O=C(c1ccccc1)O[C@H]1C[C@@]2(COC(=O)[C@@H]2O)O[C@@]2([C@@]1(C)[C@H]1CCC=C([C@]1(C)[C@H]([C@@H]2O)OC(=O)c1ccccc1)C)C NPC472570 n.a. CHEMBL3577214 NPC472570 C37H42O14 710.26 -1.3183 3.99 6.7 14 1 187.26 23 5 51 3 InChI=1S/C37H42O14/c1-20(38)45-19-36-29(48-23(4)41)26(46-21(2)39)18-35(7,44)37(36)30(49-32(42)24-14-10-8-11-15-24)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35-,36-,37-/m0/s1 JLOITWJNBYVRLW-YFNVFCEMSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@]([C@@]32OC([C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)[C@H]3OC(=O)c1ccccc1)(C)C)(C)O NPC472571 n.a. CHEMBL3577215 NPC472571 C35H40O11 636.26 -0.6247 4.1 7.59 11 2 154.89 19 5 46 3 InChI=1S/C35H40O11/c1-20(36)42-24-19-33(5,41)35-28(39)26(32(3,4)46-35)27(44-25(38)18-17-22-13-9-7-10-14-22)30(34(35,6)29(24)43-21(2)37)45-31(40)23-15-11-8-12-16-23/h7-18,24,26-30,39,41H,19H2,1-6H3/b18-17+/t24-,26+,27-,28+,29-,30-,33-,34-,35-/m0/s1 RKQBXPZSTLHXPR-XFOFPURASA-N O=C(O[C@H]1[C@@H]2[C@@H](O)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@@H](OC(=O)C)[C@H](C[C@]3(C)O)OC(=O)C)OC2(C)C)/C=C/c1ccccc1 NPC472573 n.a. CHEMBL3577217 NPC472573 C35H40O10 620.26 -0.402 4.21 8.62 10 1 134.66 18 5 45 2 InChI=1S/C35H40O10/c1-21(36)41-25-19-20-33(5,40)35-29(42-22(2)37)27(32(3,4)45-35)28(43-26(38)18-17-23-13-9-7-10-14-23)30(34(25,35)6)44-31(39)24-15-11-8-12-16-24/h7-18,25,27-30,40H,19-20H2,1-6H3/b18-17-/t25-,27+,28-,29+,30-,33-,34-,35-/m0/s1 OVQQPOHQLNLSCP-SHRFIZIPSA-N O=C(O[C@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@]3(C)O)OC(=O)C)OC2(C)C)/C=C\c1ccccc1 NPC472574 n.a. CHEMBL3577218 NPC472574 C35H39NO10 633.26 -0.542 4.1 7.132 9 0 134.74 15 6 46 1 InChI=1S/C35H39NO10/c1-20-18-25(43-31(40)22-12-8-6-9-13-22)30(42-21(2)37)34(5)26(44-32(41)23-14-10-7-11-15-23)19-24-29(35(20,34)46-33(24,3)4)45-36-27(38)16-17-28(36)39/h6-15,20,24-26,29-30H,16-19H2,1-5H3/t20-,24-,25+,26+,29-,30+,34-,35-/m1/s1 CEBQOGCIDLLPPG-LPWRDBNFSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3ON1C(=O)CCC1=O)C(O2)(C)C)C NPC472598 n.a. CHEMBL3580671 NPC472598 C26H30O7 454.2 0.0716 3.55 2.182 2 4 116.45 15 3 33 0 InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)19(28)11-17-20(29)12-24-25(26(17)31)21(30)13-22(33-24)16-8-9-18(27)23(10-16)32-4/h6,8-10,12,19,22,27-29,31H,3,5,7,11,13H2,1-2,4H3/t19?,22-/m0/s1 QOCMJNYAMYAFJX-BPARTEKVSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC(C(=C)CCC=C(C)C)O)O NPC472611 n.a. CHEMBL3581230 NPC472611 C44H50O22 930.28 -3.7595 3.88 0.272 14 8 314.58 35 5 66 3 InChI=1S/C44H50O22/c1-56-26-14-22(6-10-25(26)47)7-12-35(50)64-42-41(63-34(49)13-9-24-17-29(59-4)37(52)30(18-24)60-5)31(19-45)65-44(42,21-46)66-43-40(55)39(54)38(53)32(62-43)20-61-33(48)11-8-23-15-27(57-2)36(51)28(16-23)58-3/h6-18,31-32,38-43,45-47,51-55H,19-21H2,1-5H3/b11-8+,12-7+,13-9+/t31-,32-,38-,39+,40-,41-,42+,43-,44+/m1/s1 ZFUNZIPOLRYQON-CTDLUVRVSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)CO)ccc1O NPC472612 n.a. CHEMBL3581231 NPC472612 C45H52O23 960.29 -3.8113 3.88 -0.172 14 8 323.81 37 5 68 3 InChI=1S/C45H52O23/c1-57-25-13-22(14-26(58-2)36(25)50)7-10-33(47)63-19-31-39(53)41(55)42(56)44(65-31)68-45(21-46)43(66-35(49)12-9-24-17-29(61-5)38(52)30(18-24)62-6)40(54)32(67-45)20-64-34(48)11-8-23-15-27(59-3)37(51)28(16-23)60-4/h7-18,31-32,39-44,46,50-56H,19-21H2,1-6H3/b10-7+,11-8+,12-9+/t31-,32-,39-,40-,41+,42-,43+,44-,45+/m1/s1 UKOWEFSYOURPSF-SSZVGQTDSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@H](O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(c(c3)OC)O)[C@H]([C@@H]([C@H]2O)O)O)COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)cc(c1O)OC NPC472624 n.a. CHEMBL3581344 NPC472624 C26H30O7 454.2 0.2137 3.55 2.73 2 3 105.45 13 4 33 0 InChI=1S/C26H30O7/c1-14(2)6-5-9-26(3,30)23-11-16-20(33-23)13-22-24(25(16)29)18(28)12-19(32-22)15-7-8-17(27)21(10-15)31-4/h6-8,10,13,19,23,27,29-30H,5,9,11-12H2,1-4H3/t19-,23?,26?/m0/s1 OYOSUYSYAMBCFW-YQFJPLGNSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CC(O1)C(CCC=C(C)C)(O)C NPC472626 n.a. CHEMBL3581346 NPC472626 C27H32O7 468.21 1.1916 3.66 3.301 1 3 105.45 16 3 34 0 InChI=1S/C27H32O7/c1-15(2)7-6-8-16(3)9-10-18-19(28)13-23-25(26(18)31)20(29)14-22(34-23)17-11-21(30)27(33-5)24(12-17)32-4/h7,9,11-13,22,28,30-31H,6,8,10,14H2,1-5H3/b16-9+/t22-/m0/s1 LGXFONKKRCFJMJ-NAVGAYGYSA-N COc1c(O)cc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)C/C=C(/CCC=C(C)C)\C)O NPC472632 n.a. CHEMBL3581352 NPC472632 C26H30O7 454.2 0.2137 3.55 2.73 2 3 105.45 12 4 33 0 InChI=1S/C26H30O7/c1-14(2)6-5-9-26(3)23(29)11-16-20(33-26)13-22-24(25(16)30)18(28)12-19(32-22)15-7-8-17(27)21(10-15)31-4/h6-8,10,13,19,23,27,29-30H,5,9,11-12H2,1-4H3/t19-,23?,26?/m0/s1 KGEXXFMIHPTSAT-YQFJPLGNSA-N COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CC(C(O1)(C)CCC=C(C)C)O NPC472674 n.a. CHEMBL3581570 NPC472674 C33H46O5 522.33 4.2209 4.54 6.7 5 0 77.51 18 3 38 1 InChI=1S/C33H46O5/c1-10-23(8)26-24(19-34)17-31(9)25(12-11-20(2)3)18-32(15-13-21(4)5)29(36)33(38-30(32)37,16-14-22(6)7)28(35)27(26)31/h11,13-14,19,23,25,27H,10,12,15-18H2,1-9H3/t23?,25-,27+,31+,32+,33-/m0/s1 UMWJFTBXLSDEAV-CUEYUJEYSA-N CCC(C1=C(C=O)C[C@]2([C@H]1C(=O)[C@]1(CC=C(C)C)OC(=O)[C@@](C1=O)(C[C@@H]2CC=C(C)C)CC=C(C)C)C)C NPC472675 n.a. CHEMBL3581572 NPC472675 C36H54O5 566.4 3.7169 4.87 8.061 5 1 80.67 22 3 41 1 InChI=1S/C36H54O5/c1-12-25(8)29(37)36-31-27(16-14-23(4)5)30(38)35(32(36)39,20-17-24(6)7)21-26(15-13-22(2)3)34(36,11)19-18-28(41-31)33(9,10)40/h13-14,17,25-26,28,40H,12,15-16,18-21H2,1-11H3/t25?,26-,28-,34+,35+,36-/m0/s1 ZZLKTEYLJWEXBS-DPAIRFDSSA-N CCC(C(=O)[C@]12C3=C(CC=C(C)C)C(=O)[C@@](C1=O)(CC=C(C)C)C[C@@H]([C@@]2(C)CC[C@H](O3)C(O)(C)C)CC=C(C)C)C NPC472676 n.a. CHEMBL3581573 NPC472676 C30H44O5 484.32 4.0913 4.21 6.083 5 3 94.83 19 2 35 1 InChI=1S/C30H44O5/c1-17(2)10-14-30(15-11-18(3)4)27(33)23(26(32)24(28(30)34)25(31)20(7)8)22-16-21(19(5)6)12-13-29(22,9)35/h10-11,20-22,32-33,35H,5,12-16H2,1-4,6-9H3/t21-,22+,29+/m0/s1 NCFPHBHTPSXYFH-DKGMKSHISA-N CC(=CCC1(CC=C(C)C)C(=O)C(=C(C(=C1O)[C@H]1C[C@H](CC[C@@]1(C)O)C(=C)C)O)C(=O)C(C)C)C NPC472677 n.a. CHEMBL3581574 NPC472677 C30H44O5 484.32 4.3501 4.21 5.876 5 3 94.83 20 2 35 1 InChI=1S/C30H44O5/c1-17(2)10-14-30(15-11-18(3)4)27(33)22(26(32)24(28(30)34)25(31)20(7)8)16-23-21(19(5)6)12-13-29(23,9)35/h10-11,20-21,23,32-33,35H,5,12-16H2,1-4,6-9H3/t21-,23-,29+/m0/s1 HQQVCLPKNAOYCV-HKLKAILGSA-N CC(=CCC1(CC=C(C)C)C(=C(C[C@H]2[C@@H](CC[C@@]2(C)O)C(=C)C)C(=C(C1=O)C(=O)C(C)C)O)O)C NPC472678 n.a. CHEMBL3581575 NPC472678 C38H48O4 568.36 3.7295 5.2 8.945 4 1 71.44 16 4 42 1 InChI=1S/C38H48O4/c1-22(2)14-16-25-20-35-21-29-33(7,8)27-13-11-10-12-26(27)30(39)37(29)32(41)36(31(35)40,19-18-24(5)6)28(17-15-23(3)4)34(25,9)38(35,37)42/h10-15,18,25,28-29,42H,16-17,19-21H2,1-9H3/t25-,28-,29-,34-,35-,36-,37-,38+/m0/s1 FRWGISBSKMFIAA-AWZDDDOZSA-N CC(=CC[C@]12[C@@H](CC=C(C)C)[C@]3(C)[C@H](C[C@]4(C1=O)[C@]3([C@]1(C2=O)C(=O)c2ccccc2C([C@@H]1C4)(C)C)O)CC=C(C)C)C NPC472679 n.a. CHEMBL3581576 NPC472679 C33H42O5 518.3 2.1429 4.54 7.315 5 1 88.51 14 2 38 1 InChI=1S/C33H42O5/c1-18(2)14-15-31-16-22-23-25(35)29(5,6)21(19(3)4)17-32(23,26(31)36)28(38)33(27(31)37,30(22,7)8)24(34)20-12-10-9-11-13-20/h9-14,19,21-23,25,35H,15-17H2,1-8H3/t21-,22-,23-,25-,31+,32?,33+/m1/s1 XSDRHNKEHDLYOV-WBUGVDGJSA-N CC(=CC[C@]12C[C@@H]3[C@H]4C(C1=O)(C[C@@H](C([C@@H]4O)(C)C)C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C NPC472680 n.a. CHEMBL3581577 NPC472680 C38H50O5 586.37 3.3751 5.09 9.137 5 1 88.51 18 2 43 1 InChI=1S/C38H50O5/c1-22(2)14-13-15-24(5)18-19-36-20-27-28-30(40)34(6,7)26(23(3)4)21-37(28,31(36)41)33(43)38(32(36)42,35(27,8)9)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,23,26-28,30,40H,13,15,19-21H2,1-9H3/b24-18+/t26-,27-,28-,30-,36+,37?,38+/m1/s1 DEQAWTTZWHYRGD-PMTQRNBPSA-N C/C(=C\C[C@]12C[C@@H]3[C@H]4C(C1=O)(C[C@@H](C([C@@H]4O)(C)C)C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)/CCC=C(C)C NPC472681 n.a. CHEMBL3581578 NPC472681 C33H42O6 534.3 1.7038 4.43 5.772 6 2 108.74 15 2 39 1 InChI=1S/C33H42O6/c1-18(2)14-15-31-16-20-22-24(35)28(3,4)21(30(7,8)39)17-32(22,25(31)36)27(38)33(26(31)37,29(20,5)6)23(34)19-12-10-9-11-13-19/h9-14,20-22,24,35,39H,15-17H2,1-8H3/t20-,21+,22-,24-,31+,32?,33+/m1/s1 BCOHDAGPVODANT-QNQRNDQUSA-N CC(=CC[C@]12C[C@@H]3[C@H]4C(C1=O)(C[C@@H](C([C@@H]4O)(C)C)C(O)(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C NPC472682 n.a. CHEMBL3581579 NPC472682 C39H52O6 616.38 2.252 5.09 8.868 6 2 100.9 21 4 45 1 InChI=1S/C39H52O6/c1-25(2)15-13-14-16-26(3)19-20-36-24-28-23-29-35(8,9)45-39(36,44)37(29,22-21-33(4,5)43)32(42)38(31(36)41,34(28,6)7)30(40)27-17-11-10-12-18-27/h10-13,15,17-19,21-22,25,28-29,43-44H,14,16,20,23-24H2,1-9H3/b15-13+,22-21+,26-19+/t28-,29-,36-,37?,38+,39-/m1/s1 VRQFNQKOVADTLH-NWOPUBSFSA-N CC(/C=C/CC/C(=C/C[C@@]12C[C@H]3C[C@H]4C([C@]2(O)OC4(C)C)(C(=O)[C@](C1=O)(C3(C)C)C(=O)c1ccccc1)/C=C/C(O)(C)C)/C)C NPC472683 n.a. CHEMBL3581580 NPC472683 C36H46O4 542.34 2.3293 4.98 10.754 4 0 68.28 15 4 40 1 InChI=1S/C36H46O4/c1-23(2)13-11-12-14-24(3)17-18-34-22-26-21-27-32(4,5)19-20-35(27,29(34)38)31(40)36(30(34)39,33(26,6)7)28(37)25-15-9-8-10-16-25/h8-11,13,15-17,23,26-27H,12,14,18-22H2,1-7H3/b13-11+,24-17+/t26-,27-,34+,35-,36+/m1/s1 QFDCMSGQKRHGOR-XVUQMAPESA-N C/C(=C\C[C@]12C[C@H]3C[C@H]4[C@@](C1=O)(CCC4(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)/CC/C=C/C(C)C NPC472713 n.a. CHEMBL3581699 NPC472713 C28H38O12 566.24 -3.3073 3.22 0.403 6 5 165.76 20 4 40 0 InChI=1S/C28H38O12/c1-13-22(29)25(32)26(33)28(40-13)39-12-17-16(6-14-7-18(34-2)23(30)19(8-14)35-3)11-38-27(17)15-9-20(36-4)24(31)21(10-15)37-5/h7-10,13,16-17,22,25-33H,6,11-12H2,1-5H3/t13-,16-,17-,22-,25+,26+,27-,28+/m0/s1 NLPORPFCUJMKCV-FXCRCATJSA-N COc1cc(cc(c1O)OC)[C@@H]1OC[C@@H]([C@@H]1CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O NPC472714 n.a. CHEMBL3581700 NPC472714 C28H40O12 568.25 -3.2419 3.22 0.415 6 6 176.76 24 3 40 2 InChI=1S/C28H40O12/c1-14-23(30)26(33)27(34)28(40-14)39-13-18(7-16-10-21(37-4)25(32)22(11-16)38-5)17(12-29)6-15-8-19(35-2)24(31)20(9-15)36-3/h8-11,14,17-18,23,26-34H,6-7,12-13H2,1-5H3/t14-,17+,18+,23-,26+,27+,28+/m0/s1 MGUZEJUQIKUKHQ-NPUIBITLSA-N OC[C@H]([C@H](Cc1cc(OC)c(c(c1)OC)O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Cc1cc(OC)c(c(c1)OC)O NPC472718 n.a. CHEMBL3581709 NPC472718 C54H90O24 1122.58 -5.0623 4.76 0.629 24 15 394.36 39 8 78 3 InChI=1S/C54H90O24/c1-21(2)24(57)11-15-54(9,78-48-43(70)39(66)36(63)29(75-48)20-71-46-41(68)37(64)33(60)22(3)72-46)23-10-13-53(8)32(23)25(58)16-31-51(6)17-26(59)45(50(4,5)30(51)12-14-52(31,53)7)77-49-44(40(67)35(62)28(19-56)74-49)76-47-42(69)38(65)34(61)27(18-55)73-47/h22-23,25-49,55-56,58-70H,1,10-20H2,2-9H3/t22-,23-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 RKMLZLOLTFLUQX-OVZYVKQASA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC(=O)C(=C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC472719 n.a. CHEMBL3581710 NPC472719 C42H70O15 814.47 -2.0685 4.43 3 15 10 256.29 28 6 57 3 InChI=1S/C42H70O15/c1-19(2)21(44)10-14-42(8,57-37-34(52)32(50)30(48)25(56-37)18-54-36-33(51)31(49)29(47)24(17-43)55-36)20-9-12-41(7)28(20)22(45)15-27-39(5)16-23(46)35(53)38(3,4)26(39)11-13-40(27,41)6/h20,22-37,43,45-53H,1,9-18H2,2-8H3/t20-,22+,23+,24+,25+,26-,27+,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39-,40+,41+,42-/m0/s1 VHAOZWPEPOPZFA-SDTZFMSQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)C[C@@H](O)[C@@H](C4(C)C)O)C)(CCC(=O)C(=C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC472795 n.a. CHEMBL3586106 NPC472795 C21H30O3 330.22 -0.6451 3.44 4.601 1 2 49.69 10 3 24 0 InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h9,11-12,15,18,20,22-23H,5-8,10H2,1-4H3/t15-,18-,20+/m1/s1 KQQMZTULVOWZJR-ZTNFWEORSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2[C@@H](O)C(=CC1)C)(C)C NPC472796 n.a. CHEMBL3586107 NPC472796 C21H30O3 330.22 -0.6451 3.44 4.601 1 2 49.69 10 3 24 0 InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h9,11-12,15,18,20,22-23H,5-8,10H2,1-4H3/t15-,18-,20-/m1/s1 KQQMZTULVOWZJR-XFQXTVEOSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2[C@H](O)C(=CC1)C)(C)C NPC472797 n.a. CHEMBL3586108 NPC472797 C21H30O3 330.22 -0.7918 3.44 4.646 1 2 49.69 9 3 24 0 InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-21(3,4)15-10-9-13(2)20(23)18(15)19/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18-,20+/m1/s1 HDNJNVPZXVJOMB-ZTNFWEORSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2[C@@H](O)C(=C)CC1)(C)C NPC472798 n.a. CHEMBL3586109 NPC472798 C21H30O3 330.22 -0.6497 3.44 5.405 1 1 41.99 9 4 24 1 InChI=1S/C21H30O3/c1-5-6-7-8-13-11-15(22)18-16(12-13)23-20(2,3)14-9-10-21(4)19(24-21)17(14)18/h11-12,14,17,19,22H,5-10H2,1-4H3/t14-,17-,19+,21-/m1/s1 VSQGBNUBIDZRPJ-BWZSVYRMSA-N CCCCCc1cc(O)c2c(c1)OC([C@H]1[C@H]2[C@@H]2O[C@@]2(CC1)C)(C)C NPC472799 n.a. CHEMBL3586110 NPC472799 C24H32O6 416.22 -0.9268 3.44 5.284 4 2 93.06 14 3 30 1 InChI=1S/C24H32O6/c1-5-6-7-8-16-12-19-21(22(26)20(16)23(27)28)17-11-15(13-29-14(2)25)9-10-18(17)24(3,4)30-19/h11-12,17-18,26H,5-10,13H2,1-4H3,(H,27,28)/t17-,18-/m1/s1 VVGKJYWKBQPUEW-QZTJIDSGSA-N CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)O)O)C=C(CC3)COC(=O)C NPC472851 n.a. CHEMBL3590334 NPC472851 C20H30O5 350.21 1.3749 3.11 2.31 5 2 75.99 8 2 25 0 InChI=1S/C20H30O5/c1-12(2)19-8-9-20(25-24-19)13(11-19)14(21)10-15-17(3,16(22)23)6-5-7-18(15,20)4/h11-12,14-15,21H,5-10H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19-,20+/m0/s1 NVIRVAAOVXZOTN-LUGRNRNJSA-N O[C@H]1C[C@@H]2[C@](C)(CCC[C@]2([C@]23C1=C[C@](CC2)(OO3)C(C)C)C)C(=O)O NPC472853 n.a. CHEMBL3590339 NPC472853 C22H34O4 362.25 0.7389 3.44 4.151 4 1 63.6 8 4 26 0 InChI=1S/C22H34O4/c1-14(23)26-13-22(25)12-21-10-7-16-19(2,3)18(24)8-9-20(16,4)17(21)6-5-15(22)11-21/h15-17,25H,5-13H2,1-4H3/t15-,16-,17+,20-,21-,22-/m1/s1 PTVDSZPMJVQUCE-VRLLHIJOSA-N CC(=O)OC[C@]1(O)C[C@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)C(=O)CC1)C NPC472854 n.a. CHEMBL3590340 NPC472854 C20H32O3 320.24 0.3598 3.33 3.411 3 2 57.53 6 4 23 0 InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19-,20-/m1/s1 MPDUJZZNNBJFAB-ALCQSMKISA-N OC[C@]1(O)C[C@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)C(=O)CC1)C NPC472856 n.a. CHEMBL3590536 NPC472856 C15H22N2O3 278.16 2.56 3 1 57.61 1 4 20 0 InChI=1S/C15H22N2O3/c18-12-5-6-13(19)16-9-10-3-1-7-17(20)8-2-4-11(14(12)16)15(10)17/h5-6,10-12,14-15,18H,1-4,7-9H2/t10-,11+,12+,14-,15-,17?/m0/s1 VHAFSTUPIKPISL-PVKKKEKWSA-N O[C@@H]1C=CC(=O)N2[C@H]1[C@H]1CCCN3(=O)[C@H]1[C@H](C2)CCC3 NPC472905 n.a. CHEMBL3593938 NPC472905 C25H30O5 410.21 0.8384 3.66 4.645 1 3 86.99 13 3 30 0 InChI=1S/C25H30O5/c1-16(2)5-4-13-25(3)14-12-19-17(7-11-22(28)24(19)30-25)6-10-21(27)20-9-8-18(26)15-23(20)29/h5,7-9,11,15,26,28-29H,4,6,10,12-14H2,1-3H3 DHMXSWFQNUAYIP-UHFFFAOYSA-N CC(=CCCC1(C)CCc2c(O1)c(O)ccc2CCC(=O)c1ccc(cc1O)O)C NPC472906 n.a. CHEMBL3593939 NPC472906 C25H30O5 410.21 -0.3159 3.66 4.927 1 3 86.99 10 4 30 0 InChI=1S/C25H30O5/c1-24(2)11-4-12-25(3)22(24)14-18-15(6-10-20(28)23(18)30-25)5-9-19(27)17-8-7-16(26)13-21(17)29/h6-8,10,13,22,26,28-29H,4-5,9,11-12,14H2,1-3H3/t22-,25-/m0/s1 VPGBLFFVUJEHRV-DHLKQENFSA-N Oc1ccc(c(c1)O)C(=O)CCc1ccc(c2c1C[C@H]1C(C)(C)CCC[C@@]1(O2)C)O NPC472907 n.a. CHEMBL3593940 NPC472907 C25H32O6 428.22 -0.872 3.55 3.748 2 4 107.22 15 3 31 0 InChI=1S/C25H32O6/c1-24(2,30)12-4-13-25(3)14-11-18-16(6-10-21(28)23(18)31-25)5-9-20(27)19-8-7-17(26)15-22(19)29/h6-8,10,15,26,28-30H,4-5,9,11-14H2,1-3H3 XVCXFWODDIZFKK-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)CCc1ccc(c2c1CCC(O2)(C)CCCC(O)(C)C)O NPC472914 n.a. CHEMBL3594091 NPC472914 C19H20O7 360.12 -1.3058 2.78 0.719 1 2 94.45 10 3 26 0 InChI=1S/C19H20O7/c1-23-14-5-4-10(7-12(14)20)6-11-9-26-19-16(17(11)22)13(21)8-15(24-2)18(19)25-3/h4-5,7-8,11,20-21H,6,9H2,1-3H3/t11-/m1/s1 OFVGXENPZWDWKV-LLVKDONJSA-N COc1ccc(cc1O)C[C@@H]1COc2c(C1=O)c(O)cc(c2OC)OC NPC472915 n.a. CHEMBL3594092 NPC472915 C18H16O6 328.09 -1.1583 2.78 1.609 1 2 85.22 7 3 24 0 InChI=1S/C18H16O6/c1-22-14-8-13(20)15-16(21)11(9-24-18(15)17(14)23-2)7-10-3-5-12(19)6-4-10/h3-8,19-20H,9H2,1-2H3/b11-7+ VACRCZWQUJFEOO-YRNVUSSQSA-N COc1c(OC)cc(c2c1OC/C(=C\c1ccc(cc1)O)/C2=O)O NPC472916 n.a. CHEMBL3594094 NPC472916 C18H16O7 344.09 -1.6186 2.67 0.864 1 3 105.45 8 3 25 0 InChI=1S/C18H16O7/c1-23-14-7-13(21)15-16(22)10(8-25-18(15)17(14)24-2)5-9-3-4-11(19)12(20)6-9/h3-7,19-21H,8H2,1-2H3/b10-5+ TXCALKWMXKVGOY-BJMVGYQFSA-N COc1cc(O)c2c(c1OC)OC/C(=C\c1ccc(c(c1)O)O)/C2=O NPC472960 n.a. CHEMBL3594192 NPC472960 C12H14O3 206.09 0.5955 2.45 1.13 3 0 43.37 2 2 15 0 InChI=1S/C12H14O3/c1-7-5-11-10(4-3-9(7)6-13)8(2)12(14)15-11/h3,6-7,10-11H,2,4-5H2,1H3/t7-,10+,11-/m0/s1 BUGXCAHSFQQFOX-XROYCOCOSA-N O=CC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C NPC472963 n.a. CHEMBL3594223 NPC472963 C26H34O6 442.24 -0.4635 3.66 4.267 2 3 96.22 16 3 32 0 InChI=1S/C26H34O6/c1-25(2,31-4)13-5-14-26(3)15-12-19-17(7-11-22(29)24(19)32-26)6-10-21(28)20-9-8-18(27)16-23(20)30/h7-9,11,16,27,29-30H,5-6,10,12-15H2,1-4H3 KMZMDRKKQBTDEX-UHFFFAOYSA-N COC(CCCC1(C)CCc2c(O1)c(O)ccc2CCC(=O)c1ccc(cc1O)O)(C)C NPC472964 n.a. CHEMBL3594224 NPC472964 C25H32O7 444.21 -1.6383 3.44 2.718 3 5 127.45 16 3 32 0 InChI=1S/C25H32O7/c1-24(2,31)11-4-12-25(3)22(30)14-18-15(6-10-20(28)23(18)32-25)5-9-19(27)17-8-7-16(26)13-21(17)29/h6-8,10,13,22,26,28-31H,4-5,9,11-12,14H2,1-3H3 NOYKABOIKMCYIR-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)CCc1ccc(c2c1CC(O)C(O2)(C)CCCC(O)(C)C)O NPC472965 n.a. CHEMBL3594240 NPC472965 C15H18O3 246.13 0.8165 2.78 2.115 3 0 43.37 4 2 18 0 InChI=1S/C15H18O3/c1-9-4-7-14-13(11(3)15(17)18-14)8-12(9)6-5-10(2)16/h5-6,8-9,13-14H,3-4,7H2,1-2H3/b6-5+/t9-,13+,14-/m0/s1 UXQSNQPHEOKTFP-MRGAMWLOSA-N CC(=O)/C=C/C1=C[C@H]2[C@H](CC[C@@H]1C)OC(=O)C2=C NPC472966 n.a. CHEMBL3594241 NPC472966 C15H24O3 252.17 -0.1142 2.78 2.203 3 1 46.53 7 2 18 0 InChI=1S/C15H24O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9-11,13-14,16H,4-5,7-8H2,1-3H3/t9-,10?,11+,13+,14+/m0/s1 GVKRUTFARUBHKM-IARCLGRTSA-N CC(CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)[C@@H]2C)O NPC472967 n.a. CHEMBL3594242 NPC472967 C15H20O3 248.14 0.678 2.78 2.187 3 0 43.37 5 2 18 0 InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,11,13-14H,7-8H2,1-3H3/b5-4+/t9-,11+,13+,14-/m0/s1 OJOBWKNNIJPJRN-ICBUKYEUSA-N CC(=O)/C=C/C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)[C@@H]2C NPC47298 n.a. CHEMBL395280 854026 ZINC000009411213 NPC47298 C15H18N2O 242.14 0.4801 2.78 1.283 2 2 59.14 4 3 18 0 InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1 ZRJBHWIHUMBLCN-YQEJDHNASA-N C/C=C/1\[C@H]2C=C(C[C@]1(N)c1c(C2)nc(cc1)O)C NPC472991 n.a. CHEMBL3597469 NPC472991 C30H26O14 610.13 -4.282 3.22 1.239 7 8 232.9 16 5 44 1 InChI=1S/C30H26O14/c31-12-22-25(38)27(40)29(43-23(37)8-3-13-1-5-15(32)6-2-13)30(42-22)44-28-19(36)11-21-24(26(28)39)18(35)10-20(41-21)14-4-7-16(33)17(34)9-14/h1-11,22,25,27,29-34,36,38-40H,12H2/b8-3+/t22-,25-,27+,29-,30+/m1/s1 GDUKDXCFCUGUSD-MCXDURLZSA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O NPC472992 n.a. CHEMBL3597470 NPC472992 C30H26O13 594.14 -3.8217 3.33 1.773 7 7 212.67 15 5 43 1 InChI=1S/C30H26O13/c31-13-22-25(37)27(39)29(42-23(36)10-3-14-1-6-16(32)7-2-14)30(41-22)43-28-19(35)12-21-24(26(28)38)18(34)11-20(40-21)15-4-8-17(33)9-5-15/h1-12,22,25,27,29-33,35,37-39H,13H2/b10-3+/t22-,25-,27+,29-,30+/m1/s1 ACHIQCZROFTJIU-DBIPPQOESA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O NPC472993 n.a. CHEMBL3597471 NPC472993 C31H28O13 608.15 -3.4132 3.44 2.081 7 6 201.67 16 5 44 1 InChI=1S/C31H28O13/c1-40-23-10-15(2-8-19(23)33)3-9-26(36)41-14-25-28(37)29(38)30(39)31(44-25)42-18-11-20(34)27-21(35)13-22(43-24(27)12-18)16-4-6-17(32)7-5-16/h2-13,25,28-34,37-39H,14H2,1H3/b9-3+/t25-,28-,29+,30-,31-/m1/s1 RFBRMMMSAPRGDM-TUYFOBMESA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O NPC472994 n.a. CHEMBL3597475 NPC472994 C30H26O11 562.15 -2.9011 3.55 4.754 7 5 172.21 13 5 41 0 InChI=1S/C30H26O11/c31-18-9-7-17(8-10-18)22-14-21(33)26-20(32)12-19(13-23(26)40-22)39-30-29(37)28(36)27(35)24(41-30)15-38-25(34)11-6-16-4-2-1-3-5-16/h1-14,24,27-32,35-37H,15H2/b11-6-/t24-,27-,28+,29-,30-/m1/s1 XOLPIGVCJFIOOY-PWTWCKKXSA-N O=C(/C=C\c1ccccc1)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC473005 n.a. CHEMBL3597661 NPC473005 C40H44N4O6 676.33 -1.1976 4.76 3.772 8 0 102.26 10 8 50 0 InChI=1S/C40H44N4O6/c1-5-21-17-43-33-15-39(37(43)45,35-13-25(21)27(33)19-49-35)29-9-7-23(47-3)11-31(29)41-42-32-12-24(48-4)8-10-30(32)40-16-34-28-20-50-36(40)14-26(28)22(6-2)18-44(34)38(40)46/h5-12,25-28,33-36H,13-20H2,1-4H3/b21-5+,22-6+,42-41+/t25-,26-,27-,28-,33-,34-,35+,36+,39-,40-/m0/s1 KBADRMCVUDWFPW-TWLSCIBJSA-N C/C=C/1\CN2[C@@H]3[C@@H]4[C@H]1C[C@H]([C@](C2=O)(C3)c1ccc(cc1/N=N/c1cc(OC)ccc1[C@@]12C[C@@H]3N(C2=O)C/C(=C\C)/[C@@H]2C[C@H]1OC[C@H]32)OC)OC4 NPC473006 n.a. CHEMBL3597662 NPC473006 C42H48N4O8 736.35 -1.8771 4.76 2.865 7 0 110.32 10 8 54 0 InChI=1S/C42H48N4O8/c1-6-23-19-43(34-17-41(36-15-26(23)28(34)21-53-36)30-10-8-9-11-32(30)45(51-4)38(41)47)40(49)44-20-24(7-2)27-16-37-42(18-35(44)29(27)22-54-37)31-13-12-25(50-3)14-33(31)46(52-5)39(42)48/h6-14,26-29,34-37H,15-22H2,1-5H3/b23-6+,24-7+/t26-,27-,28-,29-,34-,35-,36+,37+,41-,42-/m0/s1 MHMUTCCOVAFTNW-QAUNEFEESA-N C/C=C/1\CN(C(=O)N2C/C(=C\C)/[C@H]3[C@H]4[C@@H]2C[C@]2([C@@H](C3)OC4)C(=O)N(c3c2cccc3)OC)[C@@H]2[C@@H]3[C@H]1C[C@@H](OC3)[C@@]1(C2)C(=O)N(c2c1ccc(c2)OC)OC NPC473009 n.a. CHEMBL3600402 NPC473009 C39H40O10 668.26 -1.7167 4.65 4.131 2 7 177.14 19 6 49 1 InChI=1S/C39H40O10/c1-19(2)21(11-12-39(3,4)47)15-28-37-33(30(45)18-31(48-37)27-10-9-24(41)17-29(27)44)35(46)34-32(22-13-25(42)16-26(43)14-22)36(49-38(28)34)20-5-7-23(40)8-6-20/h5-10,13-14,16-17,21,31-32,36,40-44,46-47H,1,11-12,15,18H2,2-4H3/t21?,31-,32-,36+/m0/s1 MBBVSWDIGPICDG-CMDBODPZSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc(c1)O)c(O)c1c(c2CC(C(=C)C)CCC(O)(C)C)O[C@@H](CC1=O)c1ccc(cc1O)O NPC473010 n.a. CHEMBL3600403 NPC473010 C39H40O10 668.26 -1.9703 4.65 4.211 2 6 166.14 15 7 49 1 InChI=1S/C39H40O10/c1-38(2)12-11-21(39(3,4)49-38)15-27-36-32(29(45)18-30(47-36)26-10-9-23(41)17-28(26)44)34(46)33-31(20-13-24(42)16-25(43)14-20)35(48-37(27)33)19-5-7-22(40)8-6-19/h5-10,13-14,16-17,21,30-31,35,40-44,46H,11-12,15,18H2,1-4H3/t21?,30-,31-,35+/m0/s1 HHSHAXHGYOQIQP-OZRRSSBWSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)cc(c1)O)c(O)c1c(c2CC2CCC(OC2(C)C)(C)C)O[C@@H](CC1=O)c1ccc(cc1O)O NPC473013 n.a. CHEMBL3600408 NPC473013 C26H30O5 422.21 1.3817 3.77 4.793 1 2 75.99 13 3 31 0 InChI=1S/C26H30O5/c1-15(2)6-7-17(16(3)4)12-21-22(28)11-10-19-23(29)14-25(31-26(19)21)20-9-8-18(27)13-24(20)30-5/h6,8-11,13,17,25,27-28H,3,7,12,14H2,1-2,4-5H3/t17?,25-/m0/s1 VRMRECOMNBQHJO-HHPDBAQJSA-N COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O1)c(CC(C(=C)C)CC=C(C)C)c(cc2)O NPC473016 n.a. CHEMBL3600411 NPC473016 C25H28O6 424.19 0.2593 3.55 3.18 1 3 96.22 10 4 31 0 InChI=1S/C25H28O6/c1-13(2)5-6-14-9-17-22(31-25(14,3)4)12-20(29)23-19(28)11-21(30-24(17)23)16-8-7-15(26)10-18(16)27/h5,7-8,10,12,14,21,26-27,29H,6,9,11H2,1-4H3/t14?,21-/m0/s1 CYGYKDZFDJECKM-YNNZGITBSA-N CC(=CCC1Cc2c(OC1(C)C)cc(c1c2O[C@@H](CC1=O)c1ccc(cc1O)O)O)C NPC473018 n.a. CHEMBL3600414 NPC473018 C42H32O9 680.2 -4.2826 5.09 6.19 0 8 171.07 12 9 51 2 InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-36-29(16-28(48)17-31(36)49)37-34(20-3-9-24(44)10-4-20)39-30(38(33)37)18-32(50)40-35(22-13-26(46)15-27(47)14-22)41(51-42(39)40)21-5-11-25(45)12-6-21/h1-18,33-35,37-38,41,43-50H/t33-,34+,35?,37+,38+,41?/m1/s1 MKGFQHBCSSPJRH-SPPRLHLUSA-N Oc1ccc(cc1)[C@@H]1c2c3OC(C(c3c(cc2[C@@H]2[C@H]1c1cc(O)cc(c1[C@H]2c1ccc(cc1)O)O)O)c1cc(O)cc(c1)O)c1ccc(cc1)O NPC473019 n.a. CHEMBL3600415 NPC473019 C14H14O4 246.09 0.3323 2.56 2.404 3 1 63.6 5 2 18 0 InChI=1S/C14H14O4/c1-14(2)8-11(15)10-7-9(4-6-13(16)17)3-5-12(10)18-14/h3-7H,8H2,1-2H3,(H,16,17)/b6-4+ AYTRFVUVSOOQBN-GQCTYLIASA-N OC(=O)/C=C/c1ccc2c(c1)C(=O)CC(O2)(C)C NPC473040 n.a. CHEMBL360322 44387915 NPC473040 C31H43NO8S 589.27 -1.0131 3.77 2.564 9 3 148.85 6 8 41 0 InChI=1S/C31H43NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h11,16-17,19-24,26,32,35-36H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1 YLDBWOUPHZGCJG-IGACXKNBSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@]14NCCS1)C NPC473064 n.a. CHEMBL3608826 NPC473064 C35H58O11 654.4 -3.0911 4.1 2.708 11 8 189.53 19 7 46 2 InChI=1S/C35H58O11/c1-29(2)18-7-8-19-32(6)27(42)25(41)26(31(5)11-9-22(46-31)30(3,4)43)35(32,16-36)20(38)13-34(19)15-33(18,34)12-10-21(29)45-28-24(40)23(39)17(37)14-44-28/h17-28,36-43H,7-16H2,1-6H3/t17-,18+,19+,20+,21+,22-,23+,24-,25-,26-,27+,28+,31+,32-,33-,34+,35-/m1/s1 JXPDAPUZTZQHLG-AQKHHSKRSA-N OC[C@@]12[C@@H](O)C[C@@]34[C@H]([C@]2(C)[C@H]([C@@H]([C@@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)O)O)CC[C@@H]1[C@]4(C3)CC[C@@H](C1(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC473066 n.a. CHEMBL3608828 NPC473066 C34H54O8 590.38 -0.006 4.32 5.327 8 3 122.52 18 6 42 1 InChI=1S/C34H54O8/c1-18(35)40-25-26(30(7)14-13-24(42-30)29(5,6)39)32(9)23(38)16-34-17-33(34)15-12-22(37)28(3,4)20(33)10-11-21(34)31(32,8)27(25)41-19(2)36/h20-27,37-39H,10-17H2,1-9H3/t20-,21-,22-,23+,24+,25+,26+,27-,30-,31+,32+,33+,34-/m0/s1 UVFJADXUWLERQA-LUWARDELSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@@H]([C@@]2([C@]1(C)[C@@H]1CC[C@@H]3[C@@]4([C@@]1(C[C@H]2O)C4)CC[C@@H](C3(C)C)O)C)[C@]1(C)CC[C@@H](O1)C(O)(C)C NPC473090 n.a. CHEMBL3609605 NPC473090 C20H24O7 376.15 -0.8081 2.89 2.641 3 1 83.45 15 2 27 0 InChI=1S/C20H24O7/c1-12(19(21)13-6-8-15(23-2)17(10-13)24-3)27-16-9-7-14(20(22)26-5)11-18(16)25-4/h6-12,19,21H,1-5H3/t12-,19+/m0/s1 IZKLETPXYKZIMI-HXPMCKFVSA-N COc1cc(ccc1O[C@H]([C@H](c1ccc(c(c1)OC)OC)O)C)C(=O)OC NPC473091 n.a. CHEMBL3609606 NPC473091 C21H26O8 406.16 -0.8599 2.89 2.197 3 1 92.68 17 2 29 0 InChI=1S/C21H26O8/c1-12(29-15-8-7-13(21(23)28-6)9-16(15)24-2)19(22)14-10-17(25-3)20(27-5)18(11-14)26-4/h7-12,19,22H,1-6H3/t12-,19+/m0/s1 HTYWZGMBWIOGCN-HXPMCKFVSA-N COc1cc(ccc1O[C@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C)C(=O)OC NPC473093 n.a. CHEMBL3609609 NPC473093 C23H28O7 416.18 -1.257 3.22 2.278 2 0 64.61 12 4 30 0 InChI=1S/C23H28O7/c1-24-15-6-13(7-16(10-15)25-2)21-17-11-30-22(18(17)12-29-21)14-8-19(26-3)23(28-5)20(9-14)27-4/h6-10,17-18,21-22H,11-12H2,1-5H3/t17-,18-,21+,22+/m1/s1 DTZKTJXOROSTPI-UBBRYJJRSA-N COc1cc(OC)cc(c1)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1cc(OC)c(c(c1)OC)OC NPC473123 n.a. CHEMBL3613713 NPC473123 C37H62O9 650.44 -1.1544 4.54 5.288 9 6 149.07 19 6 46 2 InChI=1S/C37H62O9/c1-20-27(41)28(42)29(43)31(45-20)46-26-10-11-33(4)24(34(26,5)18-38)9-12-35(6)30(33)23(44-8)15-21-22-16-32(2,3)13-14-37(22,19-39)25(40)17-36(21,35)7/h15,20,22-31,38-43H,9-14,16-19H2,1-8H3/t20-,22+,23-,24-,25+,26+,27+,28+,29-,30-,31+,33+,34+,35-,36-,37-/m1/s1 FICVTPIPOGXLJF-XHZRMMPPSA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H]([C@@]([C@@H]1CC2)(C)CO)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C)O NPC473125 n.a. CHEMBL3613715 NPC473125 C38H60O9 660.42 -0.2302 4.65 6.66 9 4 134.91 17 7 47 1 InChI=1S/C38H60O9/c1-21-28(41)29(42)30(43)31(46-21)47-27-11-12-33(5)23(34(27,6)19-44-22(2)39)9-13-35(7)24(33)10-14-38-25-17-32(3,4)15-16-37(25,20-45-38)26(40)18-36(35,38)8/h10,14,21,23-31,40-43H,9,11-13,15-20H2,1-8H3/t21-,23-,24-,25-,26+,27+,28+,29+,30-,31+,33+,34+,35-,36+,37-,38+/m1/s1 GBWXRMCMYHYMRZ-PKOLGPRMSA-N CC(=O)OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O NPC473126 n.a. CHEMBL3613716 NPC473126 C42H66O13 778.45 -1.9123 4.65 4.18 13 8 215.83 22 7 55 2 InChI=1S/C42H66O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-26,28-36,43-45,47-51H,10-20H2,1-7H3/t21-,24-,25-,26-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1 BWCBXZBZVSIHHX-VHHTULFKSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4(C(=O)C[C@@]23C)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC473129 n.a. CHEMBL3613727 NPC473129 C36H58O8 618.41 -0.3847 4.54 5.936 8 6 139.84 17 6 44 2 InChI=1S/C36H58O8/c1-20-27(40)28(41)29(42)30(43-20)44-26-11-12-32(4)23(33(26,5)18-37)10-13-34(6)24(32)9-8-21-22-16-31(2,3)14-15-36(22,19-38)25(39)17-35(21,34)7/h8-9,20,23-30,37-42H,10-19H2,1-7H3/t20-,23-,24-,25-,26+,27+,28+,29-,30+,32+,33+,34-,35-,36-/m1/s1 UAUUFLADFXKYAU-WQPKRVEVSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=CC2=C3[C@]([C@@H](C[C@@]12C)O)(CO)CCC(C3)(C)C)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O NPC473130 n.a. CHEMBL3613730 NPC473130 C42H66O13 778.45 -2.1369 4.65 3.347 13 7 204.83 20 8 55 2 InChI=1S/C42H66O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-25,27-35,43-44,46-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 ZCAIRJNQIKOVRP-QCCPTUIVSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)CC(=O)[C@@]2([C@H]4CC(C)(C)CC2)CO3)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC473155 n.a. CHEMBL3623292 NPC473155 C29H42O6 486.3 -2.0558 3.99 4.324 6 2 93.06 11 6 35 0 InChI=1S/C29H42O6/c1-14(30)5-7-17-12-29(25-11-19-16(3)26(32)34-24(19)13-28(17,25)4)22-9-20-18(8-6-15(2)31)21(20)10-23(22)35-27(29)33/h14-15,17-25,30-31H,3,5-13H2,1-2,4H3/t14?,15-,17-,18-,19+,20-,21+,22-,23+,24+,25+,28+,29-/m0/s1 HDHAFLPMEFZPKI-SYNCWSQBSA-N C[C@@H](CC[C@H]1[C@H]2[C@@H]1C[C@@H]1[C@H](C2)[C@]2(C[C@@H]([C@@]3([C@H]2C[C@H]2[C@@H](C3)OC(=O)C2=C)C)CCC(O)C)C(=O)O1)O NPC473198 n.a. CHEMBL3634635 NPC473198 C36H60O8 620.43 1.1111 4.54 5.869 8 6 139.84 20 5 44 2 InChI=1S/C36H60O8/c1-19(2)22(38)10-9-20(3)21-11-15-36(8)28(21)23(39)17-26-34(6)14-13-27(33(4,5)25(34)12-16-35(26,36)7)44-32-31(42)30(41)29(40)24(18-37)43-32/h9,21-32,37-42H,1,10-18H2,2-8H3/b20-9+/t21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1 YMMNRYLXTXERPB-QZIIJZFNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3/C(=C/C[C@@H](C(=C)C)O)/C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC473201 n.a. CHEMBL3634697 NPC473201 C17H14O6 314.08 -0.9098 2.67 0.528 2 2 93.06 7 3 23 0 InChI=1S/C17H14O6/c1-7-6-9-12(17(23-3)13(7)18)16(21)11-8(14(9)19)4-5-10(22-2)15(11)20/h4-6,18,20H,1-3H3 SLDOOOYICLSPEH-UHFFFAOYSA-N COc1c2c(cc(c1O)C)C(=O)c1c(C2=O)c(O)c(cc1)OC NPC473202 n.a. CHEMBL3634700 NPC473202 C25H32O14 556.18 -4.4337 2.67 -1.5 10 7 214.06 19 4 39 1 InChI=1S/C25H32O14/c1-10(28)16-13(38-24-22(32)25(33,8-27)9-36-24)5-11-4-12(34-2)6-14(17(11)21(16)35-3)37-23-20(31)19(30)18(29)15(7-26)39-23/h4-6,15,18-20,22-24,26-27,29-33H,7-9H2,1-3H3/t15-,18-,19+,20-,22-,23-,24-,25+/m1/s1 PGDDDJBSORSPAG-NCAJNNROSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(OC)c(c(c3)O[C@H]2OC[C@@]([C@@H]2O)(O)CO)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC473208 n.a. CHEMBL368047 44387904 NPC473208 C32H43NO9S 617.27 -0.894 3.77 2.687 10 3 169.41 8 8 43 0 InChI=1S/C32H43NO9S/c1-17-11-31(33-25(36)14-43-31)32(38)27(40-17)41-23-10-19-3-4-22-21(29(19,15-34)12-24(23)42-32)5-7-28(2)20(6-8-30(22,28)16-35)18-9-26(37)39-13-18/h9,15,17,19-24,27,35,38H,3-8,10-14,16H2,1-2H3,(H,33,36)/t17-,19+,20-,21+,22-,23-,24-,27+,28-,29-,30+,31+,32-/m1/s1 JENFELCBBWGKDL-DMHYMSEJSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@]5(SCC(=N5)O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(CO)CC[C@@H]2C1=CC(=O)OC1)C)C NPC473210 n.a. CHEMBL3706850 NPC473210 C22H26O8 418.16 -0.907 3 1.661 8 4 149.2 15 2 30 0 InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h9,25-26,29-30H,6-8H2,1-5H3 WCDZUAZGORFSEZ-UHFFFAOYSA-N CCCC(=O)C1=C(O)C(C)C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(C)C)O NPC473211 n.a. CHEMBL3706851 NPC473211 C23H28O8 432.18 -0.8308 3.11 1.914 8 4 149.2 16 2 31 0 InChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h10,26-27,30-31H,6-9H2,1-5H3 HJYKGLXKSXYGPR-UHFFFAOYSA-N CCCC(=O)C1=C(O)C(C)C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)CC)O)(C)C)O NPC473212 n.a. CHEMBL3706852 NPC473212 C21H24O8 404.15 -0.978 2.89 1.447 8 4 149.2 14 2 29 0 InChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h24-25,28-29H,5-8H2,1-4H3 RSVGVOAIGIZRSG-UHFFFAOYSA-N CCCC(=O)C1=C(O)CC(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)C)O)(C)C)O NPC473213 n.a. CHEMBL3706854 NPC473213 C25H32O8 460.21 -1.0543 3.33 2.375 8 3 138.2 18 2 33 0 InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h12,28,31-32H,7-11H2,1-6H3 UBODUOFSDMCSBE-UHFFFAOYSA-N CCCC(=O)C1=C(OC)C(C)C(=C(C1=O)CC1=C(O)C(C(=C(C1=O)C(=O)CCC)O)(C)C)O NPC473221 n.a. CHEMBL373843 44419739 NPC473221 C27H36O4 424.26 -2.6329 3.99 8.045 0 3 69.92 5 2 31 1 InChI=1S/C27H36O4/c1-31-25-19-22(28)18-21-15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-16-23(29)27(26(21)25)24(30)17-20/h3,5,16-19,28-30H,2,4,6-15H2,1H3/b5-3+ ZYGGJLPOXFHXPT-HWKANZROSA-N COc1cc(O)cc2c1c1c(O)cc(cc1O)CCCCCCC/C=C/CCCCC2 NPC473666 n.a. CHEMBL448563 NPC473666 C34H20N4O3 532.15 -2.1333 4.43 6.71 7 1 94.96 4 8 41 1 InChI=1S/C34H20N4O3/c1-18(39)38-26-17-9-5-13-22(26)34(41)32(38)30-28(20-11-3-7-15-24(20)36-30)27-19-10-2-6-14-23(19)35-29(27)31-33(40)21-12-4-8-16-25(21)37-31/h2-17,35H,1H3/b32-30- JOHUUDIFIYMXHW-GCUVURNUSA-N CC(=O)N1c2ccccc2C(=O)/C/1=C\1/N=c2c(=C1c1c([nH]c3c1cccc3)C1=Nc3c(C1=O)cccc3)cccc2 NPC473758 n.a. CHEMBL451047 44561174 NPC473758 C35H44O8 592.3 -0.91 4.43 9.421 8 0 97.36 18 5 43 2 InChI=1S/C35H44O8/c1-7-8-21-39-28-27-29(40-23(3)36)35(43-33(27,4)5)22(2)19-20-26(41-31(37)24-15-11-9-12-16-24)34(35,6)30(28)42-32(38)25-17-13-10-14-18-25/h9-18,22,26-30H,7-8,19-21H2,1-6H3/t22-,26+,27-,28-,29-,30-,34+,35-/m1/s1 CNERBWCJPZWZQV-AXQMGPIESA-N CCCCO[C@@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@H]3C)OC(=O)c1ccccc1)OC2(C)C NPC473860 n.a. CHEMBL453595 44561173 NPC473860 C28H38O6 470.27 0.8399 3.88 7.176 6 0 71.06 14 4 34 1 InChI=1S/C28H38O6/c1-18-15-23(32-19(2)29)25(31-14-10-13-21-11-8-7-9-12-21)27(6)24(33-20(3)30)16-22-17-28(18,27)34-26(22,4)5/h7-13,18,22-25H,14-17H2,1-6H3/b13-10+/t18-,22-,23+,24+,25+,27-,28+/m1/s1 KZJRSIIHPZNBNU-LEBJBYPVSA-N CC(=O)O[C@H]1C[C@@H](C)[C@]23[C@]([C@H]1OC/C=C/c1ccccc1)(C)[C@@H](OC(=O)C)C[C@H](C2)C(O3)(C)C NPC473869 n.a. CHEMBL453836 44561218 NPC473869 C26H36O4 412.26 0.6835 3.88 7.466 4 0 44.76 11 4 30 1 InChI=1S/C26H36O4/c1-18-13-14-22(29-19(2)27)25(5)23(16-21-17-26(18,25)30-24(21,3)4)28-15-9-12-20-10-7-6-8-11-20/h6-12,18,21-23H,13-17H2,1-5H3/b12-9+/t18-,21-,22+,23+,25+,26+/m1/s1 MJGSNPALXVHNAT-RJEOBRGXSA-N CC(=O)O[C@H]1CC[C@H]([C@]23[C@]1(C)[C@@H](OC/C=C/c1ccccc1)C[C@H](C2)C(O3)(C)C)C NPC473870 n.a. CHEMBL453837 44561219 NPC473870 C26H36O5 428.26 0.4608 3.77 6.436 5 1 64.99 12 4 31 1 InChI=1S/C26H36O5/c1-17-14-21(30-18(2)27)23(28)25(5)22(15-20-16-26(17,25)31-24(20,3)4)29-13-9-12-19-10-7-6-8-11-19/h6-12,17,20-23,28H,13-16H2,1-5H3/b12-9+/t17-,20-,21+,22+,23+,25-,26+/m1/s1 BFDBVGLITSPRSU-UZNBSUMUSA-N CC(=O)O[C@H]1C[C@@H](C)[C@]23[C@]([C@H]1O)(C)[C@@H](OC/C=C/c1ccccc1)C[C@H](C2)C(O3)(C)C NPC473968 n.a. CHEMBL456736 44584045 NPC473968 C25H34O9 478.22 -0.3555 3.22 0.94 9 4 142.75 12 5 34 0 InChI=1S/C25H34O9/c1-6-10(2)21(30)34-17-16-11(3)7-14(26)19(29)23(16,5)22-24-9-32-25(22,31)18(28)12(4)13(24)8-15(27)33-20(17)24/h6-7,12-14,16-20,22,26,28-29,31H,8-9H2,1-5H3/b10-6-/t12-,13+,14+,16-,17-,18-,19-,20-,22-,23-,24-,25+/m1/s1 NMMILYGYICKSOQ-HHLMMFKLSA-N C/C=C(\C(=O)O[C@@H]1[C@H]2C(=C[C@@H]([C@H]([C@]2(C)[C@@H]2[C@]34[C@@H]1OC(=O)C[C@H]4[C@H]([C@H]([C@@]2(OC3)O)O)C)O)O)C)/C NPC474010 n.a. CHEMBL458193 14035453 NPC474010 C20H18O14 482.07 -4.5368 2.12 -2.172 8 9 243.9 10 4 34 1 InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2/t8-,13-,16+,17-,20?/m1/s1 GEAGRKQCZVLNAU-NNIZZFLASA-N OC[C@H]1OC(O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O NPC474046 n.a. CHEMBL459112 44584067 NPC474046 C25H34O10 494.22 -1.8556 3.11 -0.489 10 5 162.98 13 5 35 0 InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,12-18,20,26-28,31-32H,3,6,8-9H2,1-2,4-5H3/t12-,13-,14+,15+,16+,17+,18+,20+,22+,23+,24-,25-/m0/s1 MVBABUMXZATOOC-GIKBDPKOSA-N CC[C@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1C(=C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=C[C@@H]([C@H]1O)O)C)C)(OC3)O)(O)C NPC474324 n.a. CHEMBL465295 10429288 NPC474324 C20H21NO6 371.14 -0.3582 2.89 1.254 5 0 74.3 6 5 27 0 InChI=1S/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18-,19+,20+/m0/s1 LMZHAKUXAHOCST-VNTMZGSJSA-N CC(=O)O[C@@H]1[C@@H](OC(=O)C)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 NPC474563 n.a. CHEMBL472639 10762685 NPC474563 C24H35NO3 385.26 1.0842 3.66 4.756 4 2 69.89 9 3 28 0 InChI=1S/C24H35NO3/c1-14(2)11-20-22-17(5)16(4)13-18-12-15(3)7-6-8-19(26)9-10-21(27)24(18,22)23(28)25-20/h9-10,12-14,17-20,22,26H,6-8,11H2,1-5H3,(H,25,28)/b10-9+,15-12+/t17-,18+,19?,20+,22+,24-/m1/s1 PBMWGTZJDVBFGK-YJEZAUDRSA-N CC(C[C@@H]1N=C([C@@]23[C@H]1[C@H](C)C(=C[C@@H]3/C=C(\C)/CCCC(/C=C/C2=O)O)C)O)C NPC474786 n.a. CHEMBL482707 44586015 NPC474786 C24H32O9 464.2 -2.2414 3.11 -0.037 9 3 139.59 11 3 33 0 InChI=1S/C24H32O9/c1-11-14-7-15(33-13(3)26)17-22-10-32-24(30,23(17,8-14)19(11)28)20(29)18(22)21(4,6-5-16(22)27)9-31-12(2)25/h14-18,20,27,29-30H,1,5-10H2,2-4H3/t14-,15-,16+,17+,18-,20+,21+,22+,23+,24+/m1/s1 LEVRALBKFMUOBN-BWGTVNLZSA-N CC(=O)OC[C@]1(C)CC[C@@H]([C@@]23[C@@H]1[C@H](O)[C@](O)(OC2)[C@]12[C@H]3[C@H](OC(=O)C)C[C@H](C1)C(=C)C2=O)O NPC474793 n.a. CHEMBL482906 44586016 NPC474793 C24H34O7 434.23 -0.8646 3.33 1.7 7 1 99.13 10 4 31 0 InChI=1S/C24H34O7/c1-14-17-5-6-18-23(9-17,21(14)28)12-29-13-24(18)19(10-25)22(4,11-30-15(2)26)8-7-20(24)31-16(3)27/h17-20,25H,1,5-13H2,2-4H3/t17-,18-,19-,20+,22+,23+,24+/m1/s1 CYDPIHCYNDWGMB-UNTXESCWSA-N OC[C@@H]1[C@@](C)(CC[C@@H]([C@@]21COC[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)OC(=O)C)COC(=O)C NPC474799 n.a. CHEMBL483033 10714326 NPC474799 C21H24O6 372.16 -2.3218 3.11 2.057 2 3 96.22 7 3 27 0 InChI=1S/C21H24O6/c1-26-20-15-11-13(19(25)21(20)27-2)5-3-4-6-17(23)18(24)10-12-7-8-16(22)14(15)9-12/h7-9,11,18,22,24-25H,3-6,10H2,1-2H3 MZTZAESUYFUQBV-UHFFFAOYSA-N COc1c(O)c2CCCCC(=O)C(Cc3cc(c(c1OC)c2)c(O)cc3)O NPC474909 n.a. CHEMBL487283 44575714 NPC474909 C33H48O5 524.35 3.0938 4.54 7.072 5 0 61.83 14 5 38 1 InChI=1S/C33H48O5/c1-19(29(35)36-9)16-22-17-20(2)33(8)28(38-22)18-25-23-10-11-26-30(4,5)27(37-21(3)34)13-14-31(26,6)24(23)12-15-32(25,33)7/h16,18,20,22,26-28H,10-15,17H2,1-9H3/b19-16+/t20-,22+,26+,27-,28-,31-,32-,33-/m1/s1 PCJOGINZIKUMKI-WGDFHNNHSA-N COC(=O)/C(=C/[C@H]1C[C@@H](C)[C@@]2([C@H](O1)C=C1[C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)OC(=O)C)C)/C NPC474991 n.a. CHEMBL491307 44566424 NPC474991 C20H26O5 346.18 -0.8715 3.11 2.997 3 3 86.99 8 2 25 0 InChI=1S/C20H26O5/c1-10(9-21)11-7-12-13-8-14-19(2,3)5-4-6-20(14,18(24)25-13)15(12)17(23)16(11)22/h7,10,13-14,21-23H,4-6,8-9H2,1-3H3/t10?,13-,14-,20+/m0/s1 MWLHJCBZAWPKEY-NUDIBWDTSA-N OCC(c1cc2[C@H]3OC(=O)[C@@]4(c2c(c1O)O)[C@@H](C3)C(C)(C)CCC4)C NPC475122 n.a. CHEMBL498861 44561175 NPC475122 C33H40O7 548.28 -0.2867 4.32 8.892 7 1 91.29 15 5 40 1 InChI=1S/C33H40O7/c1-21-18-19-25(37-20-12-15-23-13-8-6-9-14-23)32(5)29(39-30(36)24-16-10-7-11-17-24)27(35)26-28(38-22(2)34)33(21,32)40-31(26,3)4/h6-17,21,25-29,35H,18-20H2,1-5H3/b15-12+/t21-,25+,26-,27-,28-,29-,32+,33-/m1/s1 IODSNYIAYCZZQE-NQHFIICKSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](O)[C@H]([C@]3([C@@]1(OC2(C)C)[C@H](C)CC[C@@H]3OC/C=C/c1ccccc1)C)OC(=O)c1ccccc1 NPC47521 n.a. CHEMBL446979 73644 UNPD71815 NPC47521 C41H28O26 936.09 -7.5719 3.11 -0.967 11 15 444.18 18 8 67 2 InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1 SWRFKGRMQVLMKA-JIZJWZDPSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O NPC475479 n.a. CHEMBL506363 21582958 NPC475479 C37H40N2O6 608.29 -0.2619 4.65 5.859 2 1 70.65 9 6 45 1 InChI=1S/C37H40N2O6/c1-39-15-13-25-20-34(42-4)36(43-5)37-35(25)29(39)17-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)40-2)16-28-27-21-33(45-37)31(41-3)19-24(27)12-14-38-28/h6-11,18-21,28-29,38H,12-17H2,1-5H3/t28-,29+/m1/s1 ULYPVLZRRZENPT-WDYNHAJCSA-N COc1cc2CCN[C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)OC NPC475652 n.a. CHEMBL510615 44561220 NPC475652 C33H40O6 532.28 0.4796 4.43 9.922 6 0 71.06 14 5 39 1 InChI=1S/C33H40O6/c1-22-18-19-27(37-23(2)34)32(5)28(38-30(35)25-16-10-7-11-17-25)21-26-29(33(22,32)39-31(26,3)4)36-20-12-15-24-13-8-6-9-14-24/h6-17,22,26-29H,18-21H2,1-5H3/b15-12+/t22-,26-,27+,28+,29-,32+,33-/m1/s1 AMEYBCURMSQBBW-OAMYLOLISA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC/C=C/c1ccccc1)C(O2)(C)C)C NPC475686 n.a. CHEMBL511614 44559494 NPC475686 C16H17NO4 287.12 -1.5281 2.67 -0.041 3 2 62.16 2 5 21 0 InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14-,15-,16+/m0/s1 KWAOMPWGIIXDPH-BLQKSXIESA-N O[C@H]1C=C[C@@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 NPC475703 n.a. CHEMBL512146 25015150 NPC475703 C20H24O5 344.16 1.4073 3.11 2.294 5 0 65.13 2 4 25 0 InChI=1S/C20H24O5/c1-11-8-14-10-13(19(22)23-14)4-5-17-20(3,25-17)7-6-15-12(2)18(21)24-16(15)9-11/h9-10,14-17H,2,4-8H2,1,3H3/b11-9+/t14-,15-,16+,17-,20+/m1/s1 GKZBZZYALRNEFE-IWCRVHLMSA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@H]2CC[C@]2([C@@H](CCC3=C[C@@H](C1)OC3=O)O2)C NPC475775 n.a. CHEMBL515198 44584046 NPC475775 C25H32O9 476.2 -0.322 3.22 0.933 9 3 139.59 11 5 34 0 InChI=1S/C25H32O9/c1-6-10(2)21(30)34-17-16-11(3)7-14(26)19(29)23(16,5)22-24-9-32-25(22,31)18(28)12(4)13(24)8-15(27)33-20(17)24/h6-7,12-13,16-20,22,28-29,31H,8-9H2,1-5H3/b10-6-/t12-,13+,16-,17-,18-,19-,20-,22-,23-,24-,25+/m1/s1 SGZIVQRVNCEYKD-IFROXHCNSA-N C/C=C(\C(=O)O[C@@H]1[C@H]2C(=CC(=O)[C@H]([C@]2(C)[C@@H]2[C@]34[C@@H]1OC(=O)C[C@H]4[C@H]([C@H]([C@@]2(OC3)O)O)C)O)C)/C NPC475845 n.a. CHEMBL517229 44570428 NPC475845 C22H25NO6 399.17 -0.2058 3.11 1.76 5 0 74.3 8 5 29 0 InChI=1S/C22H25NO6/c1-3-18(24)28-17-7-12-5-6-23-10-13-8-15-16(27-11-26-15)9-14(13)20(21(12)23)22(17)29-19(25)4-2/h7-9,17,20-22H,3-6,10-11H2,1-2H3/t17-,20-,21+,22+/m0/s1 FHZQSULZQZRVBO-GUGJDKNPSA-N CCC(=O)O[C@@H]1[C@@H](OC(=O)CC)C=C2[C@@H]3[C@@H]1c1cc4OCOc4cc1CN3CC2 NPC476139 n.a. CHEMBL539963 25208761 NPC476139 C39H46O9 658.31 2.6936 4.76 3.839 6 2 128.59 17 5 48 0 InChI=1S/C39H46O9/c1-19(2)10-11-23-31-27(24-16-36(8,46-31)14-13-22(24)20(3)4)30(41)28-29(40)25-17-37(45-9)18-26-35(6,7)48-38(34(37)44,15-12-21(5)33(42)43)39(25,26)47-32(23)28/h10,12,17,22,24,26,41H,3,11,13-16,18H2,1-2,4-9H3,(H,42,43)/b21-12-/t22?,24?,26-,36?,37-,38-,39+/m0/s1 ADCLULBCVNNGML-ZLLHNYIWSA-N CO[C@@]12C=C3C(=O)c4c(O[C@]53[C@@H](C1)C(O[C@]5(C2=O)C/C=C(\C(=O)O)/C)(C)C)c(CC=C(C)C)c1c(c4O)C2CC(O1)(C)CCC2C(=C)C NPC476152 n.a. CHEMBL540977 45270567 NPC476152 C39H46O9 658.31 3.5699 4.76 4.069 6 2 128.59 20 4 48 0 InChI=1S/C39H46O9/c1-21(2)11-10-16-36(8)17-15-24-29(40)28-30(41)26-19-37(45-9)20-27-35(6,7)48-38(34(37)44,18-14-23(5)33(42)43)39(26,27)47-32(28)25(31(24)46-36)13-12-22(3)4/h11-12,14-15,17,19,27,40H,10,13,16,18,20H2,1-9H3,(H,42,43)/b23-14-/t27-,36-,37+,38-,39+/m0/s1 VFBTVWAAPNXXAP-MPHWQDBDSA-N CO[C@]12C=C3C(=O)c4c(O[C@]53[C@@H](C1)C(O[C@]5(C2=O)C/C=C(\C(=O)O)/C)(C)C)c(CC=C(C)C)c1c(c4O)C=C[C@](O1)(C)CCC=C(C)C NPC476159 n.a. CHEMBL541450 45269745 NPC476159 C34H40O8 576.27 1.7331 4.32 1.927 5 2 111.52 16 4 42 0 InChI=1S/C34H40O8/c1-18(2)9-10-21-27-20(12-13-30(4,5)40-27)25(36)24-26(37)22-15-32(39-8)16-23-31(6,7)42-33(29(32)38,14-11-19(3)17-35)34(22,23)41-28(21)24/h9,11-13,15,23,35-36H,10,14,16-17H2,1-8H3/b19-11-/t23-,32+,33-,34+/m0/s1 FJWBQUVKMGEVOU-DHVIFQJVSA-N OC/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(C(=O)C4=C[C@@](C1=O)(OC)C3)c(O)c1c(c2CC=C(C)C)OC(C=C1)(C)C)(C)C)/C NPC476199 n.a. CHEMBL553112 45272279 NPC476199 C33H38O9 578.25 1.2064 4.1 1.757 6 3 139.59 15 4 42 0 InChI=1S/C33H38O9/c1-15(2)8-9-18-26-17(11-12-30(4,5)40-26)23(34)21-25(36)22-24(35)19-14-20-31(6,7)42-32(28(19)37,13-10-16(3)29(38)39)33(20,22)41-27(18)21/h8,10-12,19-20,22,24,34-35H,9,13-14H2,1-7H3,(H,38,39)/b16-10-/t19-,20-,22?,24-,32-,33-/m0/s1 GITYGECAVAWXHS-FZGWIHBJSA-N CC(=CCc1c2O[C@]34C(C(=O)c2c(c2c1OC(C)(C)C=C2)O)[C@@H](O)[C@@H]1C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C1=O)(C)C)C NPC476210 n.a. CHEMBL554099 45272281 NPC476210 C38H46O9 646.31 2.8343 4.65 3.473 6 3 139.59 19 4 47 0 InChI=1S/C38H46O9/c1-19(2)10-9-15-36(8)16-14-22-28(39)26-30(41)27-29(40)24-18-25-35(6,7)47-37(33(24)42,17-13-21(5)34(43)44)38(25,27)46-32(26)23(31(22)45-36)12-11-20(3)4/h10-11,13-14,16,24-25,27,29,39-40H,9,12,15,17-18H2,1-8H3,(H,43,44)/b21-13-/t24-,25-,27?,29?,36?,37-,38-/m0/s1 LJUARHDVFLLQMF-KELXBUOKSA-N CC(=CCc1c2O[C@]34C(C(=O)c2c(c2c1OC(C)(CCC=C(C)C)C=C2)O)C(O)[C@@H]1C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C1=O)(C)C)C NPC476229 n.a. CHEMBL556736 45268014 NPC476229 C39H46O9 658.31 3.5699 4.76 4.069 6 2 128.59 20 4 48 0 InChI=1S/C39H46O9/c1-21(2)11-10-16-36(8)17-15-24-29(40)28-30(41)26-19-37(45-9)20-27-35(6,7)48-38(34(37)44,18-14-23(5)33(42)43)39(26,27)47-32(28)25(31(24)46-36)13-12-22(3)4/h11-12,14-15,17,19,27,40H,10,13,16,18,20H2,1-9H3,(H,42,43)/b23-14-/t27-,36+,37+,38-,39+/m0/s1 VFBTVWAAPNXXAP-NVRXUDDSSA-N CO[C@]12C=C3C(=O)c4c(O[C@]53[C@@H](C1)C(O[C@]5(C2=O)C/C=C(\C(=O)O)/C)(C)C)c(CC=C(C)C)c1c(c4O)C=C[C@@](O1)(C)CCC=C(C)C NPC476255 n.a. CHEMBL558747 45268895 NPC476255 C37H46O6 586.33 4.2213 4.87 5.678 3 1 82.06 19 3 43 1 InChI=1S/C37H46O6/c1-21(2)11-10-12-24(7)20-41-29-19-28(38)31-32(39)27-17-25-18-30-35(8,9)43-36(34(25)40,16-15-23(5)6)37(27,30)42-33(31)26(29)14-13-22(3)4/h11,13,15,17,19-20,25,30,38H,10,12,14,16,18H2,1-9H3/b24-20+/t25-,30+,36+,37-/m1/s1 BIMUUWRNJBALEP-AWNOVZCOSA-N CC(=CCc1c(O/C=C(/CCC=C(C)C)\C)cc(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C NPC476311 n.a. CHEMBL563615 45272280 NPC476311 C38H48O9 648.33 2.9479 4.65 3.649 6 4 150.59 22 3 47 0 InChI=1S/C38H48O9/c1-19(2)10-9-11-21(5)13-15-23-29(39)24(14-12-20(3)4)33-27(30(23)40)32(42)28-31(41)25-18-26-36(7,8)47-37(34(25)43,38(26,28)46-33)17-16-22(6)35(44)45/h10,12-13,16,25-26,28,31,39-41H,9,11,14-15,17-18H2,1-8H3,(H,44,45)/b21-13+,22-16-/t25-,26-,28?,31?,37-,38-/m0/s1 QYRPARUSUFWOPG-HBWLMKOJSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@]13C(C2=O)C(O)[C@@H]2C[C@H]1C(O[C@@]3(C/C=C(\C(=O)O)/C)C2=O)(C)C)O)C NPC47634 n.a. CHEMBL3809573 16078251 31704 NPC47634 C33H36O8 560.24 2.134 4.21 2.525 5 2 119.36 14 4 41 0 InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10-/t18-,22?,32+,33-/m0/s1 COVMVPHACFXMAX-FYBISLNESA-N CC(=CCc1c2O[C@@]34C(=C[C@H]5CC3C(O[C@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)C=C2)O)C NPC476459 n.a. CHEMBL7054 44264369 NPC476459 C20H18O6 354.11 -2.0219 3 1.507 2 3 92.29 6 5 26 0 InChI=1S/C20H18O6/c1-20(23,9-21)17-7-13-15(25-17)5-4-11-14-8-24-16-6-10(22)2-3-12(16)19(14)26-18(11)13/h2-7,14,19,21-23H,8-9H2,1H3/t14-,19-,20-/m0/s1 JDKOSPKTKADBCU-GKCIPKSASA-N OC[C@@](c1oc2c(c1)c1O[C@@H]3[C@H](c1cc2)COc1c3ccc(c1)O)(O)C NPC47857 n.a. CHEMBL1439490 6560199 UNPD35613 NPC47857 C18H23NO5 333.16 1.1233 2.78 0.841 6 1 76.07 3 3 24 0 InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15+,18-/m1/s1 FCEVNJIUIMLVML-GTXMFSIISA-N C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3 NPC47951 n.a. CHEMBL3815033 NA ZINC000103550672 NPC47951 C30H42O5 482.3 0.8693 4.21 6.507 5 2 83.83 16 4 35 1 InChI=1S/C30H42O5/c1-7-8-9-10-11-12-13-14-23(31)35-27-19(3)17-29-20(4)16-22-24(28(22,5)6)21(26(29)33)15-18(2)25(32)30(27,29)34/h11-15,17,20-22,24-25,27,32,34H,7-10,16H2,1-6H3/b12-11-,14-13+/t20-,21+,22-,24+,25-,27+,29+,30+/m1/s1 JZIBSDBSLIKLEM-SPXYNGGESA-N CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)C)C NPC48017 n.a. CHEMBL509964 11657121 UNPD153032 NPC48017 C33H38O9 578.25 -0.6484 4.1 8.19 9 0 114.43 16 5 42 2 InChI=1S/C33H38O9/c1-20-16-17-26(39-21(2)34)32(19-38-29(36)23-12-8-6-9-13-23)27(41-30(37)24-14-10-7-11-15-24)18-25-28(40-22(3)35)33(20,32)42-31(25,4)5/h6-15,20,25-28H,16-19H2,1-5H3/t20-,25-,26+,27+,28-,32+,33-/m1/s1 KVFRGYJDJMIUHN-XYNRRMKTSA-N CC(=O)O[C@@H]1[C@H]2C[C@@H]([C@]3([C@@]1(OC2(C)C)[C@H](C)CC[C@@H]3OC(=O)C)COC(=O)c1ccccc1)OC(=O)c1ccccc1 NPC48490 n.a. CHEMBL3577068 156760 UNPD42198 NPC48490 C37H40N2O7 624.28 -0.7222 4.54 4.896 2 2 90.88 10 6 46 0 InChI=1S/C37H40N2O7/c1-39-15-13-25-26-20-32(43-4)36(44-5)35(25)46-37-33-23(19-31(42-3)34(37)40)12-14-38-27(33)16-22-8-11-29(41-2)30(18-22)45-24-9-6-21(7-10-24)17-28(26)39/h6-11,18-20,27-28,38,40H,12-17H2,1-5H3/t27-,28-/m0/s1 MSEKZZNGEVAPPO-NSOVKSMOSA-N COc1cc2CCN[C@@H]3c2c(c1O)Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C NPC48992 n.a. CHEMBL3581571 UNPD228284 NPC48992 C38H48O5 584.35 4.5962 5.09 10.234 5 0 77.51 15 5 43 1 InChI=1S/C38H48O5/c1-23(2)14-15-26-22-36(20-16-24(3)4)31(40)37(43-33(36)42,21-17-25(5)6)32(41)38-29(18-19-35(26,38)9)34(7,8)28-13-11-10-12-27(28)30(38)39/h10-14,16-17,26,29H,15,18-22H2,1-9H3/t26-,29+,35+,36+,37+,38+/m0/s1 FPHBKYRPWQOBBF-PPXCZVBLSA-N CC(=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@](C2=O)(C(=O)[C@]23[C@]1(C)CC[C@@H]3C(c1c(C2=O)cccc1)(C)C)CC=C(C)C)C NPC49413 n.a. CHEMBL3613723 21637629 UNPD147766 NPC49413 C44H70O14 822.48 -1.9771 4.76 4.265 14 7 214.06 23 8 58 2 InChI=1S/C44H70O14/c1-22-30(48)35(58-36-33(51)32(50)31(49)24(56-36)19-53-23(2)46)34(52)37(55-22)57-29-11-12-39(5)25(40(29,6)20-45)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-54-44)28(47)18-42(41,44)8/h10,14,22,24-37,45,47-52H,9,11-13,15-21H2,1-8H3/t22-,24-,25-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,39+,40+,41-,42+,43-,44+/m1/s1 WDWZBAMDKXKRBA-HCYXLWPCSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O NPC50443 n.a. CHEMBL486470 44576112 UNPD210400 NPC50443 C30H48O5 488.35 0.6678 4.21 8.606 5 3 86.99 10 6 35 1 InChI=1S/C30H48O5/c1-18-29-8-7-19-26(4,20(29)15-22(31)30(18,34)35-17-29)12-14-28(6)21-16-25(3,23(32)33)10-9-24(21,2)11-13-27(19,28)5/h18-22,31,34H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20+,21-,22-,24-,25-,26-,27-,28+,29+,30+/m1/s1 JPAXVSRGFJVPEU-YNEMAXQBSA-N O[C@@H]1C[C@@H]2[C@@]3([C@H]([C@]1(O)OC3)C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@@](C)(CC1)C(=O)O)C)C NPC5046 n.a. CHEMBL390109 44423591 UNPD175869 NPC5046 C30H50O 426.39 1.9488 4.65 11.97 1 1 20.23 12 5 31 1 InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+/m1/s1 HUNLTIZKNQDZEI-JXXYSSPJSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H]([C@H]2C)O)C)C NPC51154 n.a. CHEMBL502227 10818777 UNPD7353 NPC51154 C38H58O14 738.38 -3.3896 4.1 0.597 14 8 217.22 16 8 52 2 InChI=1S/C38H58O14/c1-15-13-48-38(33(46)27(15)41)16(2)26-24(52-38)12-22-20-7-6-18-10-19(39)11-25(37(18,5)21(20)8-9-36(22,26)4)50-35-32(29(43)23(40)14-47-35)51-34-31(45)30(44)28(42)17(3)49-34/h6,16-17,19-35,39-46H,1,7-14H2,2-5H3/t16-,17-,19+,20+,21-,22-,23-,24-,25+,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37-,38-/m0/s1 ZXEKAAXICIEPTM-VYZHAIAJSA-N O[C@H]1C[C@@H](O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O)C)C1)C NPC5209 n.a. CHEMBL3349376 45006102 NPC5209 C16H26O5 298.18 0.6572 2.67 3.334 5 0 46.15 5 3 21 0 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13?,14-,15+,16-/m1/s1 SXYIRMFQILZOAM-DAWBJHCGSA-N COC1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC52634 n.a. CHEMBL499564 10602877 UNPD20813 NPC52634 C32H44O8 556.3 1.2719 4.1 3.569 8 2 127.2 15 5 40 0 InChI=1S/C32H44O8/c1-16(2)12-18(34)13-19-26-22(40-27(19)36)15-30(5)20-8-9-23-29(4,21(20)14-24(35)32(26,30)7)11-10-25(39-17(3)33)31(23,6)28(37)38/h8,12,19,21-26,35H,9-11,13-15H2,1-7H3,(H,37,38)/t19-,21+,22+,23-,24+,25-,26-,29-,30-,31+,32+/m1/s1 PGGDNFLHYMDIRS-QYWQWFLASA-N CC(=O)O[C@@H]1CC[C@]2([C@H]([C@]1(C)C(=O)O)CC=C1[C@@H]2C[C@H](O)[C@@]2([C@]1(C)C[C@H]1[C@H]2[C@@H](CC(=O)C=C(C)C)C(=O)O1)C)C NPC53144 n.a. CHEMBL444160 NA ZINC000014445191 NPC53144 C14H8N2O2 236.06 -0.734 2.56 1.635 3 1 55.12 1 4 18 0 InChI=1S/C14H8N2O2/c17-8-1-2-9-10-5-6-15-11-3-4-13(18)16(14(10)11)12(9)7-8/h1-7,17H JHPIJMUNSMWWAA-UHFFFAOYSA-N Oc1ccc2c(c1)n1c(=O)ccc3c1c2ccn3 NPC53868 n.a. CHEMBL307261 3000518 ZINC000015449187 NPC53868 C15H24O5 284.16 0.2487 2.56 2.815 5 1 57.15 4 3 20 0 InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1 BJDCWCLMFKKGEE-ISOSDAIHSA-N O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC55422 n.a. CHEMBL1477081 5353639 8127 NPC55422 C38H44O8 628.3 3.7619 4.76 4.241 5 2 119.36 18 4 46 0 InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13- GEZHEQNLKAOMCA-XKZIYDEJSA-N CC(=CCc1c2OC34C5(C/C=C(\C(=O)O)/C)OC(C4CC(C5=O)C=C3C(=O)c2c(c2c1OC(C)(CCC=C(C)C)C=C2)O)(C)C)C NPC55662 n.a. CHEMBL3327039 UNPD24330 NPC55662 C23H20O5 376.13 0.9374 3.44 3.414 1 1 64.99 5 5 28 0 InChI=1S/C23H20O5/c1-22(2)9-7-12-15(27-22)5-6-16-18(12)20(25)19-14(24)11-17-13(21(19)26-16)8-10-23(3,4)28-17/h5-11,24H,1-4H3 BELWAPDLROYTBA-UHFFFAOYSA-N Oc1cc2OC(C)(C)C=Cc2c2c1c(=O)c1c(o2)ccc2c1C=CC(O2)(C)C NPC55973 n.a. CHEMBL1980693 3576890 NPC55973 C20H28O6 364.19 -1.9745 3 0.248 6 4 107.22 6 3 26 0 InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3 SDHTXBWLVGWJFT-UHFFFAOYSA-N C=C1C2CCC3C(C1=O)(C2O)C1(O)OCC23C(O)CCC(C2C1O)(C)C NPC58766 n.a. CHEMBL2087241 70682698 UNPD137040 NPC58766 C16H17NO4 287.12 -1.5281 2.67 -0.041 3 2 62.16 2 5 21 0 InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14+,15-,16+/m1/s1 KWAOMPWGIIXDPH-NWLYGAKOSA-N O[C@@H]1C=C[C@]23[C@H](C1)N(C[C@H]2O)Cc1c3cc2OCOc2c1 NPC59459 n.a. CHEMBL2386326 73353443 ZINC000014586754 NPC59459 C15H14O4 258.09 0.1124 2.67 1.413 3 1 63.6 4 3 19 0 InChI=1S/C15H14O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h4,7,16H,5H2,1-3H3/t7-/m1/s1 VMUMUNGCHYCMDR-SSDOTTSWSA-N O=C1C(=C2OC[C@H](c3c2c(C1=O)c(C)cc3O)C)C NPC59646 n.a. CHEMBL2062862 10384983 UNPD87162 NPC59646 C20H26O7 378.17 0.6868 2.89 2.007 7 2 102.29 10 3 27 0 InChI=1S/C20H26O7/c1-5-11(2)17(22)25-14-8-12(3)20(24)7-6-19(4,27-20)9-15-16(14)13(10-21)18(23)26-15/h5,9,12,14,21,24H,6-8,10H2,1-4H3/b11-5+,15-9+/t12-,14+,19-,20+/m1/s1 TVCSPTBQHQMYOG-BFWKSYKFSA-N C/C=C(/C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](/C=C/3\C1=C(CO)C(=O)O3)(O2)C)\C NPC60295 n.a. CHEMBL443331 44559018 UNPD184749 NPC60295 C34H32N2O5 548.23 -0.7209 4.43 5.32 2 2 72.42 4 7 41 1 InChI=1S/C34H32N2O5/c1-36-12-10-21-16-29-30-18-24(21)26(36)14-20-5-8-27(37)28(15-20)39-23-6-3-19(4-7-23)13-25-32-22(9-11-35-25)17-31(38-2)33(40-29)34(32)41-30/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1 AVICOTFUCGWABJ-UIOOFZCWSA-N COc1cc2CCN[C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1ccc(c(Oc2ccc(C3)cc2)c1)O)C NPC60704 n.a. CHEMBL329164 454256 UNPD28881 NPC60704 C23H28O5 384.19 0.6859 3.44 4.024 2 0 53.99 9 4 28 0 InChI=1S/C23H28O5/c1-7-8-14-11-16(24)27-22-17(14)21-15(9-10-23(4,5)28-21)20-18(22)19(25-6)12(2)13(3)26-20/h9-13,19H,7-8H2,1-6H3/t12-,13-,19-/m1/s1 KEWWSURXGADRPV-VLXJIEOASA-N CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@H](OC)[C@@H]([C@H](O1)C)C NPC60966 n.a. CHEMBL3325485 UNPD124429 NPC60966 C22H22O11 462.12 -2.9209 2.67 1.368 6 5 164.37 12 4 33 0 InChI=1S/C22H22O11/c1-29-10-2-4-11(5-3-10)30-17-8-14(25)18-13(24)6-12(7-15(18)32-17)31-22-21(28)20(27)19(26)16(9-23)33-22/h2-8,16,19-24,26-28H,9H2,1H3/t16-,19-,20+,21-,22-/m1/s1 OIQZTOOLPDEEEQ-RECXWPGBSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)Oc2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC61435 n.a. CHEMBL228078 6610322 23346 NPC61435 C20H16N2O4 348.11 -1.5362 3 2.179 6 1 79.73 3 5 26 0 InChI=1S/C20H16N2O4/c1-2-20(25)14-8-12-9-16-17(7-11-5-3-4-6-15(11)21-16)22(12)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 OSVOWNIXMSYPLB-FQEVSTJZSA-N CC[C@@]1(O)C(=O)OCc2c1cc1Cc3c(n1c2=O)cc1c(n3)cccc1 NPC61499 n.a. CHEMBL3426661 UNPD144187 NPC61499 C16H18O6 306.11 1.297 2.56 1.688 3 1 82.06 10 2 22 0 InChI=1S/C16H18O6/c1-16(2,15(18)19)8-10-12(21-4)7-11(20-3)9-5-6-13(17)22-14(9)10/h5-7H,8H2,1-4H3,(H,18,19) SAIWRXJZCXKHCP-UHFFFAOYSA-N COc1cc(OC)c2c(c1CC(C(=O)O)(C)C)oc(=O)cc2 NPC61891 n.a. CHEMBL2376816 73351913 UNPD5001 NPC61891 C34H34O10 602.22 -1.0313 4.1 4.613 10 3 144.28 12 8 44 0 InChI=1S/C34H34O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,38-39H,1,16H2,2-4H3/t19-,22-,23+,25-,26+,27-,29-,30+,31-,32+,33+,34-/m1/s1 QKMXESBAFIKRAD-MGAVNPOISA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 NPC64913 n.a. CHEMBL2062867 70688595 ZINC000103002671 NPC64913 C22H28O8 420.18 1.2746 3 2.313 8 0 97.36 12 3 30 0 InChI=1S/C22H28O8/c1-12(2)19(24)28-16-9-13(3)22(26-6)8-7-21(5,30-22)10-17-18(16)15(20(25)29-17)11-27-14(4)23/h10,13,16H,1,7-9,11H2,2-6H3/b17-10+/t13-,16+,21-,22+/m1/s1 YWFWDFNNMSZVOA-JXRWWANWSA-N CO[C@@]12CC[C@](O1)(C)/C=C/1\C(=C(C(=O)O1)COC(=O)C)[C@H](C[C@H]2C)OC(=O)C(=C)C NPC65897 n.a. CHEMBL393145 44434254 NPC65897 C30H50O 426.39 3.2976 4.65 11.921 1 1 20.23 12 5 31 1 InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29?,30?/m1/s1 ONQRKEUAIJMULO-COENLIPYSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC13[C@H]2CC[C@@H]2C3(C1)CC[C@@H](C2(C)C)O)C)C)C NPC66761 n.a. CHEMBL511093 44593422 UNPD47726 NPC66761 C28H36O9 516.24 -0.3141 3.55 5.546 9 0 114.43 16 4 37 1 InChI=1S/C28H36O9/c1-15-13-14-20(33-16(2)29)27(7)24(36-25(32)19-11-9-8-10-12-19)22(34-17(3)30)21-23(35-18(4)31)28(15,27)37-26(21,5)6/h8-12,15,20-24H,13-14H2,1-7H3/t15-,20+,21-,22-,23-,24+,27+,28-/m1/s1 ZFYHVMQCJIKTLP-LLWUNBJKSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)C)[C@]3([C@@]([C@H]1OC(=O)c1ccccc1)(C)[C@H](CC[C@H]3C)OC(=O)C)OC2(C)C NPC66777 n.a. CHEMBL312248 UNPD155172 NPC66777 C19H15N3O2 317.12 -0.8051 3 3.296 4 1 57.69 2 5 24 0 InChI=1S/C19H15N3O2/c1-24-11-6-7-14-16(10-11)21-18-17-13(8-9-22(18)19(14)23)12-4-2-3-5-15(12)20-17/h2-7,10,20H,8-9H2,1H3 JDYVBLKLNUFKBD-UHFFFAOYSA-N COc1ccc2c(c1)nc1n(c2=O)CCc2c1[nH]c1c2cccc1 NPC67197 n.a. CHEMBL188737 NA ZINC000014686389 NPC67197 C27H24O7 460.15 -0.0397 3.66 6.543 5 2 110.13 12 4 34 1 InChI=1S/C27H24O7/c1-27(2,13-20-23(29)17-10-6-7-11-18(17)24(30)25(20)31)14-34-26(32)19-12-21(33-3)15-8-4-5-9-16(15)22(19)28/h4-12,28,31H,13-14H2,1-3H3 GRONZIRZXPXRQT-UHFFFAOYSA-N COc1cc(C(=O)OCC(CC2=C(O)C(=O)c3c(C2=O)cccc3)(C)C)c(c2c1cccc2)O NPC67290 n.a. CHEMBL442897 44575954 ZINC000101505592 NPC67290 C32H44O7 540.31 0.1577 4.21 6.21 7 2 110.13 19 4 39 2 InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11-,14-13+/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1 SYXKKJDQNXPUSI-IFEMBOOLSA-N CCCCC/C=C\C=C\C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)C)C NPC709 n.a. CHEMBL1934449 56649343 UNPD205645 NPC709 C28H38O7 486.26 -0.4491 3.77 3.284 7 3 116.59 10 6 35 0 InChI=1S/C28H38O7/c1-14-10-21(34-25(33)17(14)12-29)15(2)18-4-5-19-16-11-24-28(35-24)23(32)7-6-22(31)27(28,13-30)20(16)8-9-26(18,19)3/h6-7,15-16,18-21,23-24,29-30,32H,4-5,8-13H2,1-3H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 FJMXKFSOKLFYRC-CKNDUULBSA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(CO)C(=O)C=C[C@@H]3O)O2)C NPC71520 n.a. CHEMBL403639 16681226 UNPD69471 NPC71520 C30H50O3 458.38 2.5018 4.43 10.086 3 3 60.69 14 5 33 1 InChI=1S/C30H50O3/c1-18(2)9-8-10-19(3)20-13-14-28(7)22-12-11-21-26(4,5)24(32)23(31)25(33)30(21)17-29(22,30)16-15-27(20,28)6/h9,19-25,31-33H,8,10-17H2,1-7H3/t19-,20-,21+,22+,23+,24+,25+,27-,28+,29+,30-/m1/s1 DATCMCBQCCLKRF-QMIHFCROSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)[C@@H](O)[C@@H](O)[C@@H](C2(C)C)O)C)C)C NPC71686 n.a. CHEMBL443463 196402 ZINC000003935371 NPC71686 C42H30O9 678.19 -3.768 5.09 5.784 0 6 149.07 9 10 51 2 InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1 KUTVNHOAKHJJFL-ZSIJVUTGSA-N Oc1cc2c3c(c1)O[C@H]([C@@H]3c1cc(O)cc3c1[C@@H](c1c4[C@H]2[C@H](Oc4cc(c1)O)c1ccc(cc1)O)[C@@H](O3)c1ccc(cc1)O)c1ccc(cc1)O NPC72183 n.a. CHEMBL1495075 928095 UNPD18585 22513 NPC72183 C13H15NO2 217.11 -0.4271 2.56 1.018 3 0 29.54 0 4 16 0 InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m0/s1 SWZMSZQQJRKFBP-GMXVVIOVSA-N O=C1C=C2[C@]3(O1)C[C@H](C=C2)N1[C@H]3CCCC1 NPC7491 n.a. CHEMBL1513806 6604672 UNPD74758 NPC7491 C15H24O 220.18 1.9144 3 4.607 1 0 12.53 3 3 16 0 InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m0/s1 NVEQFIOZRFFVFW-SFDCQRBFSA-N C=C1CC[C@@H]2O[C@@]2(CC[C@@H]2[C@H]1CC2(C)C)C NPC75435 n.a. CHEMBL501355 UNPD143673 NPC75435 C7H15NO5 193.1 -2.9507 1.57 -1.172 6 6 113.18 7 1 13 1 InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7+/m1/s1 CLVUFWXGNIFGNC-OVHBTUCOSA-N OC[C@H]1N[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC75839 n.a. CHEMBL3233265 90669995 UNPD13339 NPC75839 C11H17N3O7 303.11 -2.7956 1.57 -1.854 10 8 167.52 6 1 21 1 InChI=1S/C11H17N3O7/c1-9(18)4-2-6(16)13-8(12)14-10(2)3(15)5(9)21-11(19,20-4)7(10)17/h2-7,15-19H,1H3,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1 XXUFXWUHBMGUMY-QOZOJKKESA-N N=C1N[C@H](O)[C@@H]2[C@@]3(N1)[C@H](O)[C@H]1[C@@]([C@@H]2O[C@@]([C@H]3O)(O1)O)(C)O NPC76079 n.a. CHEMBL255848 11359996 UNPD96396 NPC76079 C22H21NO3 347.15 -0.8821 3.44 3.377 1 0 30.93 2 6 26 0 InChI=1S/C22H21NO3/c1-24-14-4-5-15-17(8-14)19-10-22-21(25-12-26-22)9-18(19)16-7-13-3-2-6-23(13)11-20(15)16/h4-5,8-10,13H,2-3,6-7,11-12H2,1H3/t13-/m1/s1 SQVBRXGPXHOUAI-CYBMUJFWSA-N COc1ccc2c(c1)c1cc3OCOc3cc1c1c2CN2CCC[C@@H]2C1 NPC76682 n.a. CHEMBL449690 457825 UNPD6991 NPC76682 C38H42N2O6 622.3 0.274 4.76 6.098 2 0 61.86 10 6 46 1 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1 WVTKBKWTSCPRNU-XZWHSSHBSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)C NPC77022 n.a. CHEMBL124083 10431121 UNPD17101 NPC77022 C23H20N4OS 400.14 1.5811 3.33 4.075 5 2 98.64 7 5 29 0 InChI=1S/C23H20N4OS/c1-13(2)11-18(28)24-9-8-16-20-19-15(14-5-3-4-6-17(14)27-20)7-10-25-21(19)22-23(16)29-12-26-22/h3-7,10-12,27H,8-9H2,1-2H3,(H,24,28) MNFNXENJKFDCLJ-UHFFFAOYSA-N CC(=CC(=NCCc1c2scnc2c2c3c1[nH]c1ccccc1c3ccn2)O)C NPC7715 n.a. CHEMBL508781 362574 UNPD163761 1770 NPC7715 C36H38N2O6 594.27 -0.543 4.54 5.06 2 2 83.86 8 6 44 1 InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)16-22-7-10-29(39)30(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m1/s1 LFFQVHXIFJLJSP-IZLXSDGUSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4O)cc2)C)cc(c1O)OC)C NPC78058 n.a. CHEMBL1324708 638234 UNPD34221 NPC78058 C15H20N2O 244.16 -1.6689 2.78 0.889 3 0 23.55 0 4 18 0 InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/t11-,12-,13+/m1/s1 FQEQMASDZFXSJI-UPJWGTAASA-N O=c1cccc2n1C[C@H]1C[C@@H]2CN2[C@H]1CCCC2 NPC7839 n.a. CHEMBL1391063 16745534 23076 NPC7839 C41H32O27 956.11 -6.8232 3 -0.838 15 13 447.09 25 7 68 3 InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22?,24-,30-,31+,33-,34-,41-/m0/s1 YGVHOSGNOYKRIH-AAYPSMFASA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2C(COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@H]([C@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC79193 n.a. CHEMBL509632 44583860 UNPD91291 NPC79193 C29H40O10 548.26 -2.8407 3.55 1.286 10 3 140.98 5 8 39 0 InChI=1S/C29H40O10/c1-15-8-22(31)29(34)24(37-15)38-19-9-16-2-3-18-17(25(16,12-30)10-20(19)39-29)4-6-26-13-36-27(11-23(32)35-14-27)21(26)5-7-28(18,26)33/h12,15-22,24,31,33-34H,2-11,13-14H2,1H3/t15-,16+,17+,18-,19-,20-,21+,22+,24+,25-,26+,27-,28+,29+/m1/s1 QRNDAKIOYGNEGS-SWOSTJJISA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]23[C@]1(O)CC[C@@H]3[C@]1(OC2)COC(=O)C1)C NPC79238 n.a. CHEMBL195752 11178537 UNPD123156 NPC79238 C29H46N2O2 454.36 1.3688 4.21 5.279 4 1 41.57 11 5 33 1 InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(9-8-20-15-21(30-5)13-14-28(20,25)4)24-11-10-23-19(3)31(6)17-29(23,24)26/h7-8,19,21-26,30H,9-17H2,1-6H3/t19-,21-,22-,23+,24-,25-,26+,28-,29+/m0/s1 BJEAHAPLWWPUQZ-XGHHNQJOSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2C[C@@H](OC(=O)CC=C(C)C)[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C NPC80210 n.a. CHEMBL3542195 21637633 UNPD147762 17927 NPC80210 C36H58O8 618.41 -0.6093 4.54 5.92 8 5 128.84 15 7 44 1 InChI=1S/C36H58O8/c1-20-26(39)27(40)28(41)29(43-20)44-25-10-11-31(4)21(32(25,5)18-37)8-12-33(6)22(31)9-13-36-23-16-30(2,3)14-15-35(23,19-42-36)24(38)17-34(33,36)7/h9,13,20-29,37-41H,8,10-12,14-19H2,1-7H3/t20-,21-,22-,23-,24+,25+,26+,27+,28-,29+,31+,32+,33-,34+,35-,36+/m1/s1 WSSVJIGMYVWUJL-WMYDXDAXSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)C[C@H](O)[C@@]1([C@H]3CC(CC1)(C)C)CO2)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O NPC80401 n.a. CHEMBL3233966 86302344 UNPD217736 NPC80401 C20H30O4 334.21 -0.9461 3.22 1.65 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-11-12-9-20(17(11)24)15(7-13(12)22)19(3)6-4-5-18(2,10-21)14(19)8-16(20)23/h12-16,21-23H,1,4-10H2,2-3H3/t12-,13+,14-,15+,16-,18-,19-,20-/m1/s1 VFCKRZZDFUUVFU-KLRAXQCPSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H](C1)C(=C)C3=O)O)C NPC80781 n.a. CHEMBL2425666 NA ZINC000036410241 NPC80781 C24H32O7 432.21 0.4601 3.33 4.608 7 1 106.97 13 3 31 0 InChI=1S/C24H32O7/c1-11(2)14-17(27)15-16(19(29)18(14)28)24(7)10-8-9-23(5,6)22(24)21(31-13(4)26)20(15)30-12(3)25/h11,20-22,28H,8-10H2,1-7H3/t20-,21+,22-,24+/m0/s1 IJUVPYONTOHMDC-HYVLGVRCSA-N CC(=O)O[C@H]1C2=C(C(=O)C(=C(C2=O)C(C)C)O)[C@@]2([C@@H]([C@@H]1OC(=O)C)C(C)(C)CCC2)C NPC82138 n.a. CHEMBL3233977 90670218 UNPD219816 NPC82138 C20H28O4 332.2 -1.273 3.22 1.444 4 2 74.6 5 4 24 0 InChI=1S/C20H28O4/c1-12-13-4-5-15-19(11-22)8-3-7-18(2,10-21)14(19)6-9-20(15,16(12)23)17(13)24/h11,13-15,17,21,24H,1,3-10H2,2H3/t13-,14+,15-,17+,18+,19-,20+/m0/s1 NGMHJAMTHJNIJX-NXXFDJNYSA-N O=C[C@@]12CCC[C@]([C@H]1CC[C@@]13[C@H]2CC[C@H]([C@H]3O)C(=C)C1=O)(C)CO NPC82457 n.a. CHEMBL449198 13890733 UNPD137189 15795 NPC82457 C36H38N2O6 594.27 -0.6704 4.54 5.34 2 2 81.65 8 6 44 1 InChI=1S/C36H38N2O6/c1-38-14-12-23-18-30(41-3)32-20-26(23)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-34-24(11-13-37-27)19-33(42-4)35(39)36(34)44-32/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1 VPIWCSVVIJIYRD-IZLXSDGUSA-N COc1cc2CCN[C@H]3c2c(c1O)Oc1cc2c(cc1OC)CCN([C@H]2Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C NPC82979 n.a. CHEMBL3590335 NA UNPD14411 NPC82979 C20H30O3 318.22 1.0012 3.33 3.864 3 2 57.53 7 3 23 0 InChI=1S/C20H30O3/c1-5-18(2)12-9-14-13(16(18)21)7-8-15-19(14,3)10-6-11-20(15,4)17(22)23/h5,7,14-16,21H,1,6,8-12H2,2-4H3,(H,22,23)/t14-,15+,16+,18-,19+,20+/m0/s1 DKZUGBXOAOLWAX-ZWDFGCBGSA-N C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)[C@H]1O NPC83137 n.a. CHEMBL2337723 71716476 UNPD123983 NPC83137 C56H92O27 1196.58 -7.6057 4.65 -0.674 27 15 414.21 33 11 83 3 InChI=1S/C56H92O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-26-24-7-6-23-12-28(27(60)14-55(23,5)25(24)9-10-54(26,34)4)75-51-45(71)41(67)46(32(17-59)78-51)80-53-48(82-52-44(70)40(66)36(62)30(15-57)76-52)47(38(64)31(16-58)77-53)81-49-42(68)37(63)33(19-72-49)79-50-43(69)39(65)35(61)22(3)74-50/h20-53,57-71H,6-19H2,1-5H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39-,40+,41-,42-,43-,44-,45-,46+,47+,48-,49+,50+,51-,52+,53+,54+,55+,56-/m1/s1 NKJKUGAKHPNGTM-GZMVBOFVSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O NPC8337 n.a. CHEMBL224744 10405046 ZINC000015216563 32448 NPC8337 C20H23NO4 341.16 -0.2078 3.11 1.802 3 0 48 7 4 25 0 InChI=1S/C20H23NO4/c1-21-6-5-20-11-19(25-4)16(22)9-14(20)15(21)7-12-8-17(23-2)18(24-3)10-13(12)20/h8-11,15H,5-7H2,1-4H3/t15-,20-/m0/s1 DBPGJIUVRZHFCM-YWZLYKJASA-N COC1=C[C@]23CCN([C@H](C2=CC1=O)Cc1c3cc(OC)c(c1)OC)C NPC83511 n.a. CHEMBL3612189 5245667 ZINC000013459011 NPC83511 C19H13NO5 335.08 -0.952 2.89 2.312 2 0 57.23 0 6 25 0 InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2 UCAFJBSQKXVPDX-UHFFFAOYSA-N O=c1c2c(ccc3c2OCO3)cc2n1CCc1c2cc2c(c1)OCO2 NPC83743 n.a. CHEMBL3581235 NA UNPD82593 NPC83743 C32H38O17 694.21 -3.8741 3.11 -0.462 13 8 260.59 25 4 49 3 InChI=1S/C32H38O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(37)45-14-23-26(39)28(41)29(42)31(46-23)49-32(15-34)30(27(40)22(13-33)48-32)47-25(38)10-6-17-4-8-19(36)21(12-17)44-2/h3-12,22-23,26-31,33-36,39-42H,13-15H2,1-2H3/b9-5+,10-6+/t22-,23-,26-,27-,28+,29-,30+,31-,32+/m1/s1 CZRAPNGXDBHAHC-SOUWYMHNSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@@H]([C@H]([C@@H]3OC(=O)/C=C/c3ccc(c(c3)OC)O)O)CO)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O NPC86370 n.a. CHEMBL3632954 NA UNPD25331 NPC86370 C30H50O4 474.37 1.6412 4.32 6.207 4 3 77.76 16 4 34 1 InChI=1S/C30H50O4/c1-18(17-21(31)25(33)27(4,5)34)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31,33-34H,9-17H2,1-8H3/t18-,21+,22+,23+,25-,28+,29+,30+/m1/s1 CXFVPKAJKNKSNF-DNRQRXMOSA-N O[C@H]([C@H](C(O)(C)C)O)C[C@H](C1=C2CC[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C NPC86452 n.a. CHEMBL1396784 6604689 UNPD10497 NPC86452 C12H14N2O2 218.11 -1.4714 2.34 -0.459 4 0 40.62 1 3 16 0 InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m1/s1 PCYQRXYBKKZUSR-ZJUUUORDSA-N O=CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1 NPC86906 n.a. CHEMBL364090 11225162 UNPD9357 NPC86906 C30H48N2O2 468.37 1.9047 4.32 5.518 4 0 32.78 12 5 34 1 InChI=1S/C30H48N2O2/c1-19(2)8-13-28(33)34-27-17-26-23(25-12-11-24-20(3)32(7)18-30(24,25)27)10-9-21-16-22(31(5)6)14-15-29(21,26)4/h8-9,20,22-27H,10-18H2,1-7H3/t20-,22-,23-,24+,25-,26-,27+,29-,30+/m0/s1 WGJLLAVOYXFCTC-BMSXNQCFSA-N O=C(O[C@@H]1C[C@H]2[C@H]([C@H]3[C@@]41CN([C@H]([C@H]4CC3)C)C)CC=C1[C@]2(C)CC[C@@H](C1)N(C)C)CC=C(C)C NPC87043 n.a. CHEMBL1439718 NA ZINC000005945585 NPC87043 C16H12O5 284.07 -1.1438 2.67 0.153 3 3 86.99 3 4 21 0 InChI=1S/C16H12O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,17,19-20H,6-7H2/t16-/m1/s1 MLWIYODOURBGPI-MRXNPFEDSA-N Oc1ccc2c(c1)OC[C@]1(C2=C2C=C(O)C(=O)C=C2C1)O NPC87152 n.a. CHEMBL2047341 70684079 UNPD49387 NPC87152 C43H49NO18 867.29 -1.7963 4.1 4.631 19 1 252.75 24 6 62 2 InChI=1S/C43H49NO18/c1-20-21(2)37(50)61-34-32(56-23(4)46)36(59-26(7)49)42(19-54-22(3)45)35(58-25(6)48)31(60-38(51)27-14-11-10-12-15-27)29-33(57-24(5)47)43(42,41(34,9)53)62-40(29,8)18-55-39(52)28-16-13-17-44-30(20)28/h10-17,20-21,29,31-36,53H,18-19H2,1-9H3/t20-,21-,29+,31-,32-,33+,34-,35+,36-,40-,41-,42+,43-/m0/s1 KEGLSEMSUHHFTM-CRCCJMMFSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)c1ccccc1)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O NPC88890 n.a. CHEMBL1868593 16211418 NPC88890 C20H24O11 440.13 -2.0844 2.45 -1.095 11 4 169.05 9 6 31 1 InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6+,7+,8+,9+,10-,11+,15?,17?,18-,19-,20-/m1/s1 AMOGMTLMADGEOQ-CFTQXCTRSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13[C@]4([C@H]2O)[C@H](OC3=O)[C@H]([C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)O NPC89769 n.a. CHEMBL94350 3048356 NPC89769 C22H27NO 321.21 0.5049 3.66 6.578 1 1 23.47 6 4 24 1 InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/t16-,21+,22+/m1/s1 ZQHYKVKNPWDQSL-XGRCMKMKSA-N Oc1ccc2c(c1)[C@@]1(C)CCN([C@@H](C2)[C@H]1C)CCc1ccccc1 NPC90693 n.a. CHEMBL1702179 2921 NPC90693 C30H39NO5 493.28 0.271 4.1 5.863 6 3 99.35 11 4 36 1 InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34) NAEWXXDGBKTIMN-UHFFFAOYSA-N CC(=O)OC1C=CC(C)(O)CC(CC=CC2C31C(=NC(C3C(C)C(=C)C2O)Cc1ccccc1)O)C NPC91248 n.a. CHEMBL3593379 NA UNPD36496 NPC91248 C15H20O3 248.14 0.5103 2.78 1.253 3 1 46.53 3 3 18 0 InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h4,8,11-13,17H,2,5-7H2,1,3H3/t8-,11+,12+,13+,15+/m0/s1 XRMJVTYQUFNCJQ-RPMKOLLGSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1C(=CC[C@@]1(C)O)[C@H](C2)C NPC91594 n.a. CHEMBL3590336 UNPD191240 NPC91594 C20H32O2 304.24 0.7923 3.44 4.171 2 2 40.46 7 3 22 0 InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(17(18)22)7-8-16-19(3,13-21)10-6-11-20(15,16)4/h5,7,15-17,21-22H,1,6,8-13H2,2-4H3/t15-,16-,17+,18-,19-,20+/m0/s1 OGDKBMIXPVDZEL-CFSBILQPSA-N OC[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CC[C@]([C@@H]1O)(C)C=C)C NPC92275 n.a. CHEMBL484026 44575713 UNPD15343 NPC92275 C31H46O4 482.34 2.7147 4.43 6.332 4 1 55.76 12 5 35 1 InChI=1S/C31H46O4/c1-18(27(33)34-8)15-20-16-19(2)31(7)26(35-20)17-23-21-9-10-24-28(3,4)25(32)12-13-29(24,5)22(21)11-14-30(23,31)6/h15,17,19-20,24-26,32H,9-14,16H2,1-8H3/b18-15+/t19-,20+,24+,25-,26-,29-,30-,31-/m1/s1 UHAGUOVAMDBBBA-UMZAAGSZSA-N COC(=O)/C(=C/[C@H]1C[C@@H](C)[C@@]2([C@H](O1)C=C1[C@@]2(C)CCC2=C1CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O)C)/C NPC93416 n.a. CHEMBL447912 42601447 UNPD138964 NPC93416 C29H40O10 548.26 -2.3103 3.55 0.603 10 4 151.98 8 7 39 0 InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-19(27(16,13-30)11-21(20)39-29)10-22(31)26(2)17(5-6-28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,21-,22-,23+,25+,26+,27-,28+,29+/m1/s1 VPSWGLHADLBZCW-CSJYPWDASA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C NPC94796 n.a. CHEMBL1958314 57393978 UNPD101386 NPC94796 C28H32O6 464.22 1.6477 3.88 2.369 3 2 93.06 12 3 34 0 InChI=1S/C28H32O6/c1-14(2)7-8-17-19(29)13-20(30)22-23(31)18-11-16-12-21-26(5,6)34-27(25(16)32,10-9-15(3)4)28(18,21)33-24(17)22/h7,9,11,13,16,21,29-30H,8,10,12H2,1-6H3/t16-,21+,27+,28-/m1/s1 LWIGRTRTVVPXOZ-DLPQTZSGSA-N CC(=CCc1c(O)cc(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C NPC94906 n.a. CHEMBL118366 10816013 UNPD149828 NPC94906 C33H52O5 528.38 1.5572 4.54 10.432 5 2 83.83 17 5 38 1 InChI=1S/C33H52O5/c1-19(2)20(3)9-10-21(4)23-13-14-30(7)24-11-12-25-31(8,28(36)37)26(35)17-27(38-22(5)34)33(25)18-32(24,33)16-15-29(23,30)6/h19,21,23-27,35H,3,9-18H2,1-2,4-8H3,(H,36,37)/t21-,23-,24+,25+,26+,27+,29-,30+,31+,32+,33-/m1/s1 ZQZWWIJULHBFKT-MMTPFLLOSA-N CC(=O)O[C@H]1C[C@H](O)[C@@]([C@H]2[C@@]31C[C@@]13CC[C@]3([C@@]([C@@H]1CC2)(C)CC[C@@H]3[C@@H](CCC(=C)C(C)C)C)C)(C)C(=O)O NPC95920 n.a. CHEMBL518252 442985 ZINC000008214722 NPC95920 C27H43NO2 413.33 0.0108 4.1 5.845 3 2 41.49 5 6 30 1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 KWVISVAMQJWJSZ-VKROHFNGSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NPC96739 n.a. CHEMBL1813584 16760073 UNPD207564 NPC96739 C24H32O7 432.21 0.2282 3.33 1.029 7 2 110.13 13 4 31 0 InChI=1S/C24H32O7/c1-12-7-18-22(28,20(12)27)10-16(11-30-14(3)25)8-17-19-21(5,6)23(19,31-15(4)26)9-13(2)24(17,18)29/h7-8,13,17-19,28-29H,9-11H2,1-6H3/t13-,17+,18-,19-,22-,23+,24-/m1/s1 NFSCEXJSMYPVGG-BACQOSNCSA-N CC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C NPC96839 n.a. CHEMBL519818 24899662 UNPD4534 NPC96839 C24H30O8 446.19 -0.6673 3.22 2.313 8 0 113.04 9 4 32 0 InChI=1S/C24H30O8/c1-13-16-5-6-17-23(9-16,20(13)28)21(29)31-12-24(17)18(10-25)22(4,11-30-14(2)26)8-7-19(24)32-15(3)27/h10,16-19H,1,5-9,11-12H2,2-4H3/t16-,17-,18-,19+,22+,23+,24+/m1/s1 HNKDUUDWOTVMPV-QITKAHHGSA-N O=C[C@@H]1[C@](C)(COC(=O)C)CC[C@@H]([C@@]21COC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O)OC(=O)C NPC97002 n.a. CHEMBL2408398 56926890 36707 NPC97002 C34H44O14 676.27 -2.1019 3.66 0.821 14 3 208.02 17 8 48 1 InChI=1S/C34H44O14/c1-10-17-20(32(7)33(8,42)29(41)48-34(32)26(10)47-34)23(40)18-16-19(25(43-11(2)35)28(31(17,18)6)45-13(4)37)30(5)14(21(38)22(16)39)9-15-24(46-15)27(30)44-12(3)36/h10,14-20,22-28,39-40,42H,9H2,1-8H3/t10-,14+,15-,16-,17-,18+,19+,20-,22+,23+,24-,25-,26-,27-,28-,30-,31+,32-,33+,34+/m0/s1 BWKYBGRKQMTOQL-MPOFNYKTSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H]1[C@H](C)[C@@H]4O[C@@]54[C@]([C@@H]1[C@@H]3O)(C)[C@](C)(O)C(=O)O5)[C@@H](O)C(=O)[C@@H]1[C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C1 NPC97939 n.a. CHEMBL1381439 12004531 15221 NPC97939 C19H24O6 348.16 -0.5023 2.89 0.144 6 2 93.06 7 4 25 0 InChI=1S/C19H24O6/c1-8(2)14-12-9(7-11(21)24-14)19(4)10(20)5-6-18(3)16(19)15(13(12)22)25-17(18)23/h7-8,10,13,15-16,20,22H,5-6H2,1-4H3/t10-,13-,15-,16?,18+,19+/m1/s1 IPVNWFZBGGPURL-FJTBFBIQSA-N O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H](O)CC[C@]3(C1[C@@H]([C@@H]2O)OC3=O)C NPC98667 n.a. CHEMBL3740350 NA ZINC000150347858 NPC98667 C32H30O14 638.16 -3.5154 3.44 -0.006 10 6 226.58 15 6 46 1 InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12-,27+,28+,31+,32+/m0/s1 DRYDKQOPVBDZMQ-OCHURCMPSA-N COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@@H]([C@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@@H]([C@H]([C@@]1(O2)C(=O)OC)O)C NPC99795 n.a. CHEMBL491879 13855851 ZINC000013383630 NPC99795 C20H28O3 316.2 -0.0347 3.33 5.056 1 2 49.69 7 2 23 1 InChI=1S/C20H28O3/c1-11(2)12-8-13-14-9-15-19(3,4)6-5-7-20(15,10-23-14)16(13)18(22)17(12)21/h8,11,14-15,21-22H,5-7,9-10H2,1-4H3/t14-,15-,20+/m0/s1 XCVWKCGUFCXDHN-AUSJPIAWSA-N Oc1c(O)c(cc2c1[C@]13CCCC([C@@H]3C[C@@H]2OC1)(C)C)C(C)C NPC99891 n.a. CHEMBL3120496 637482 ZINC000032296833 NPC99891 C20H18N2O7 398.11 -2.4809 2.67 0.527 8 4 134.27 7 5 29 0 InChI=1S/C20H18N2O7/c23-8-14-17(25)18(26)19(27)20(29-14)28-9-1-2-10-11-5-6-21-12-3-4-15(24)22(16(11)12)13(10)7-9/h1-7,14,17-20,23,25-27H,8H2/t14-,17-,18+,19-,20-/m1/s1 MWPUPIWCFYQPEG-LWUBGYQZSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)n2c(=O)ccc4c2c3ccn4)[C@@H]([C@H]([C@@H]1O)O)O NPC215474 N-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-(Dimethylamino)-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Ethyl]-N-Methylacetamide N-[(1S)-1-[(3S,8S,9S,10R,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide CHEMBL136765 44357881 ZINC000013587849 NPC215474 C26H44N2O 400.35 0.5099 3.99 6.054 3 0 23.55 11 4 29 1 InChI=1S/C26H44N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24H,9-16H2,1-7H3/t17-,20-,21-,22+,23-,24-,25-,26+/m0/s1 DNVZSDMHLPWULM-YPWXQOIPSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)N(C)C)C)C(=O)C NPC103712 N-[(2S,3R,4E,8E)-1,3-Dihydroxyoctadeca-4,8-Dien-2-Yl]Hexadecanamide N-[(2S,3R,4E,8E)-1,3-dihydroxyoctadeca-4,8-dien-2-yl]hexadecanamide CHEMBL37460 14331917 ZINC000043938753 NPC103712 C34H65NO3 535.5 -5.1237 4.76 13.912 4 3 73.05 34 0 38 2 InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19+,29-27+/t32-,33+/m0/s1 GMWIWVUTMCBDSP-ILAZMTIGSA-N CCCCCCCCCCCCCCCC(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO)O NPC132847 N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-2-Hydroxy-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Benzamide N-[(2S,3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide CHEMBL343365 10863593 UNPD192636 NPC132847 C30H46N2O2 466.36 0.6798 4.32 9.166 4 2 56.06 11 5 34 1 InChI=1S/C30H46N2O2/c1-19(32(4)5)23-13-14-24-22-12-11-21-17-26(31-28(34)20-9-7-6-8-10-20)27(33)18-30(21,3)25(22)15-16-29(23,24)2/h6-10,19,21-27,33H,11-18H2,1-5H3,(H,31,34)/t19-,21-,22-,23+,24-,25-,26+,27-,29+,30-/m0/s1 XIHQWIIPJIXLEO-FXHHUKKCSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@H](O)[C@@H](C2)N=C(c1ccccc1)O)C)C NPC245223 N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-((S)-1-Dimethylamino-Ethyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Yl]-Acetamide N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide CHEMBL422098 44358179 UNPD62649 NPC245223 C25H44N2O 388.35 0.9124 3.88 7.661 3 1 35.83 10 4 28 1 InChI=1S/C25H44N2O/c1-16(27(5)6)21-9-10-22-20-8-7-18-15-19(26-17(2)28)11-13-24(18,3)23(20)12-14-25(21,22)4/h16,18-23H,7-15H2,1-6H3,(H,26,28)/t16-,18-,19-,20-,21+,22-,23-,24-,25+/m0/s1 AIEKUSBFLBFTIU-MENSBAHOSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N=C(O)C)C)C NPC124384 N-[(S)-1-((3S,5S,8R,9S,10S,13S,14S,17S)-3-Dimethylamino-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-17-Yl)-Ethyl]-Formamide N-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]formamide CHEMBL136317 44358283 UNPD84453 NPC124384 C24H42N2O 374.33 0.8336 3.77 7.425 3 1 35.83 9 4 27 1 InChI=1S/C24H42N2O/c1-16(25-15-27)20-8-9-21-19-7-6-17-14-18(26(4)5)10-12-23(17,2)22(19)11-13-24(20,21)3/h15-22H,6-14H2,1-5H3,(H,25,27)/t16-,17-,18-,19-,20+,21-,22-,23-,24+/m0/s1 UVZXIKHRPFCSKF-NLGFINLOSA-N OC=N[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C)C)C NPC93027 N-[(S)-1-(3-Methoxy-10,13-Dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl)-Ethyl]-N-Methyl-Formamide N-[(1S)-1-[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylformamide CHEMBL140241 11773139 UNPD108537 NPC93027 C24H37NO2 371.28 0.291 3.77 4.776 3 0 29.54 9 4 27 0 InChI=1S/C24H37NO2/c1-16(25(4)15-26)20-8-9-21-19-7-6-17-14-18(27-5)10-12-23(17,2)22(19)11-13-24(20,21)3/h6,8,15-16,18-19,21-22H,7,9-14H2,1-5H3/t16-,18-,19-,21-,22-,23-,24+/m0/s1 UWFDYAWULNEXBD-YULCGJSVSA-N CO[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2[C@@H](N(C=O)C)C)C)C1)C NPC43275 N-[2-(4-Methoxyphenyl)Ethyl]Benzamide N-[2-(4-methoxyphenyl)ethyl]benzamide CHEMBL1497400 3083797 UNPD159348 40170 NPC43275 C16H17NO2 255.13 -0.0904 2.89 5.063 2 1 41.82 7 2 19 1 InChI=1S/C16H17NO2/c1-19-15-9-7-13(8-10-15)11-12-17-16(18)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,18) RAOWOXJDGFFKKD-UHFFFAOYSA-N COc1ccc(cc1)CCN=C(c1ccccc1)O NPC250178 N6-(4-Hydroxybenzyl)Adenine Riboside (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol CHEMBL224024 10474479 UNPD164336 NPC250178 C17H19N5O5 373.14 -2.3983 2.23 -0.107 9 5 145.78 9 4 27 0 InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 UGVIXKXYLBAZND-LSCFUAHRSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)O NPC285923 Nalidixic Acid 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid CHEMBL5 4421 35928 NPC285923 C12H12N2O3 232.08 0.053 2.23 2.507 5 1 70.5 5 2 17 0 InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) MHWLWQUZZRMNGJ-UHFFFAOYSA-N CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2 NPC243483 Nalorphine (4R,4aR,7S,7aR,12bS)-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol CHEMBL415284 5284595 NPC243483 C19H21NO3 311.15 0.3623 3.11 0.727 4 2 52.93 4 5 23 0 InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1 UIQMVEYFGZJHCZ-SSTWWWIQSA-N C=CCN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)O NPC201055 Naloxone (4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one CHEMBL80 5284596 ZINC000000389747 NPC201055 C19H21NO4 327.15 -0.8484 3 0.612 3 2 70 4 5 24 0 InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1 UZHSEJADLWPNLE-GRGSLBFTSA-N C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O NPC108800 Naphthalen-1-Amine naphthalen-1-amine CHEMBL57394 8640 UNPD83750 NPC108800 C10H9N 143.07 -0.7499 2.45 3.642 1 1 26.02 1 2 11 0 InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 RUFPHBVGCFYCNW-UHFFFAOYSA-N Nc1cccc2c1cccc2 NPC291066 Naphthalene naphthalene CHEMBL16293 931 UNPD141787 NPC291066 C10H8 128.06 0 2.56 5.938 0 0 0 0 2 10 1 InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H UFWIBTONFRDIAS-UHFFFAOYSA-N c1ccc2c(c1)cccc2 NPC67250 Naphthalene-1,4,5-Triol naphthalene-1,4,5-triol CHEMBL1331245 3083585 ZINC000008582046 NPC67250 C10H8O3 176.05 -1.3809 2.23 0.939 0 3 60.69 3 2 13 0 InChI=1S/C10H8O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,11-13H NHEVNUARLCWEED-UHFFFAOYSA-N Oc1ccc(c2c1cccc2O)O NPC233827 Naphthalene-1,4-Diol naphthalene-1,4-diol CHEMBL206816 11305 ZINC000000165587 9724 NPC233827 C10H8O2 160.05 -0.9206 2.34 2.324 0 2 40.46 2 2 12 0 InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H PCILLCXFKWDRMK-UHFFFAOYSA-N Oc1ccc(c2c1cccc2)O NPC168393 Naphthalene-1,8-Diol naphthalene-1,8-diol CHEMBL203537 68438 UNPD199473 NPC168393 C10H8O2 160.05 -0.9206 2.34 2.324 0 2 40.46 2 2 12 0 InChI=1S/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H OENHRRVNRZBNNS-UHFFFAOYSA-N Oc1cccc2c1c(O)ccc2 NPC215008 Naphthoquinone naphthalene-1,4-dione CHEMBL55934 8530 ZINC000000901405 15247 NPC215008 C10H6O2 158.04 -0.2732 2.34 1.96 2 0 34.14 0 2 12 0 InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H FRASJONUBLZVQX-UHFFFAOYSA-N O=C1C=CC(=O)c2c1cccc2 NPC200085 Naramycin B 4-[(2R)-2-[(1R,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione CHEMBL1078564 120760 UNPD71347 NPC200085 C15H23NO4 281.16 -1.1984 2.56 1.416 5 2 86.96 7 2 20 0 InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11+,12+/m0/s1 YPHMISFOHDHNIV-GAIPPQHRSA-N C[C@H]1C[C@H](C)C(=O)[C@H](C1)[C@@H](CC1CC(=NC(=O)C1)O)O NPC158411 Narchinol B (4R,4aS,5R,7S)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one CHEMBL1933707 56835095 NPC158411 C12H16O3 208.11 0.0093 2.45 0.37 3 2 57.53 4 2 15 0 InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3/t7-,8+,11-,12+/m1/s1 MPVZRKBKGSHLGP-FCMYFTRRSA-N O[C@H]1C[C@@H](C)[C@]2(C(=C1)C(=O)C=C[C@H]2O)C NPC38796 Narchinol C (4R,4aS,5R,7R)-4,7-dihydroxy-4a,5-dimethyl-4,5,6,7-tetrahydronaphthalen-1-one CHEMBL1933708 56835096 NPC38796 C12H16O3 208.11 0.0093 2.45 0.37 3 2 57.53 4 2 15 0 InChI=1S/C12H16O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-8,11,13,15H,5H2,1-2H3/t7-,8-,11-,12+/m1/s1 MPVZRKBKGSHLGP-VNOQCFOKSA-N O[C@@H]1C[C@@H](C)[C@]2(C(=C1)C(=O)C=C[C@H]2O)C NPC182257 Narciclasine (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one CHEMBL98745 72376 ZINC000004097652 33564 NPC182257 C14H13NO7 307.07 -2.267 2.12 -1.352 5 5 131.97 5 4 22 0 InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1 LZAZURSABQIKGB-AEKGRLRDSA-N O[C@H]1C=C2[C@H]([C@@H]([C@@H]1O)O)N=C(c1c2cc2OCOc2c1O)O NPC148409 Narciprimine 4,7-dihydroxy-5H-[1,3]dioxolo[4,5-j]phenanthridin-6-one CHEMBL1980408 5387508 UNPD117804 39668 NPC148409 C14H9NO5 271.05 -1.6836 2.34 0.499 1 3 92.04 3 4 20 0 InChI=1S/C14H9NO5/c16-8-3-1-2-6-7-4-9-13(20-5-19-9)12(17)10(7)14(18)15-11(6)8/h1-4,16-17H,5H2,(H,15,18) PEOASDPEDCJOME-UHFFFAOYSA-N Oc1nc2c(O)cccc2c2c1c(O)c1OCOc1c2 NPC294815 Narcissin 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL258394 5481663 ZINC000004349406 NPC294815 C28H32O16 624.17 -5.7305 2.78 -1.098 11 9 254.52 18 5 44 2 InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1 UIDGLYUNOUKLBM-GEBJFKNCSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O NPC70479 Nardosinone (3aR,9R,9aR,9bS)-1,1,9,9a-tetramethyl-3a,4,7,8,9,9b-hexahydronaphtho[2,1-c]dioxol-5-one CHEMBL1933702 168136 ZINC000070454234 NPC70479 C15H22O3 250.16 2.3024 2.78 3.049 3 0 35.53 4 3 18 0 InChI=1S/C15H22O3/c1-9-6-5-7-10-11(16)8-12-13(15(9,10)4)14(2,3)18-17-12/h7,9,12-13H,5-6,8H2,1-4H3/t9-,12-,13+,15+/m1/s1 KXGHHSIMRWPVQM-JWFUOXDNSA-N O=C1C[C@H]2OOC([C@H]2[C@@]2(C1=CCC[C@H]2C)C)(C)C NPC32441 Naringenin (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL9352 439246 UNPD49364 35698 NPC32441 C15H12O5 272.07 -1.8144 2.56 0.897 1 3 86.99 4 3 20 0 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 FTVWIRXFELQLPI-ZDUSSCGKSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O NPC142860 Naringin (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL451532 442428 UNPD141558 15626 NPC142860 C27H32O14 580.18 -4.8082 2.89 -1.045 10 8 225.06 15 5 41 1 InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 DFPMSGMNTNDNHN-ZPHOTFPESA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC284842 Narwedine CHEMBL2146604 10356588 ZINC000015250922 NPC284842 C17H19NO3 285.14 -0.0997 2.89 0.789 2 0 38.77 3 4 21 0 InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m0/s1 QENVUHCAYXAROT-YOEHRIQHSA-N COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=CC(=O)C1 NPC128208 Nectandrin B 4-[(2R,3R,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol CHEMBL228326 156517 ZINC000006067050 15311 NPC128208 C20H24O5 344.16 -1.0123 3.11 2.93 1 2 68.15 10 3 25 0 InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19-,20+ GMXMKSFJQLFOSO-JARDSOJUSA-N COc1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)O NPC469845 Neemfruitin A [(1S,5R,7R,8R,9R,10R,13S,17S)-1-acetyloxy-17-[(3R)-5-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate CHEMBL1214757 49864006 NPC469845 C30H44O7 516.31 0.786 3.99 3.692 7 1 99.13 13 5 37 0 InChI=1S/C30H44O7/c1-16(31)36-24-13-22-27(3,4)23(33)14-25(37-17(2)32)30(22,7)21-10-11-28(5)19(18-12-26(34)35-15-18)8-9-20(28)29(21,24)6/h9,18-19,21-22,24-26,34H,8,10-15H2,1-7H3/t18-,19-,21-,22-,24+,25-,26?,28-,29-,30+/m0/s1 DENYEIJQEJNMOG-CLFBBFECSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@@]1(CC3)C)[C@@H]1COC(C1)O)(C)[C@@H](OC(=O)C)CC(=O)C2(C)C NPC161065 Neemfruitin B [(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate CHEMBL1214758 46919586 UNPD134592 NPC161065 C32H46O6 526.33 2.1151 4.32 4.643 6 1 85.36 13 6 38 0 InChI=1S/C32H46O6/c1-17(33)36-27-18(15-20(37-27)26-29(4,5)38-26)19-9-10-21-30(19,6)13-11-22-31(7)14-12-24(34)28(2,3)23(31)16-25(35)32(21,22)8/h10,12,14,18-20,22-23,25-27,35H,9,11,13,15-16H2,1-8H3/t18-,19-,20+,22+,23-,25+,26-,27-,30-,31+,32-/m0/s1 XMCMUDYVTGMGFJ-BUPBKBOZSA-N CC(=O)O[C@H]1O[C@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)[C@H](O)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)[C@@H]1OC1(C)C NPC87295 Neglignan C 1-[7-methoxy-6-[4-methoxy-6-(2-oxopropyl)-1,3-benzodioxol-5-yl]-1,3-benzodioxol-5-yl]propan-2-one CHEMBL2386331 71726088 UNPD227780 NPC87295 C22H22O8 414.13 -1.1472 3 0.938 2 0 89.52 11 4 30 0 InChI=1S/C22H22O8/c1-11(23)5-13-7-15-19(29-9-27-15)21(25-3)17(13)18-14(6-12(2)24)8-16-20(22(18)26-4)30-10-28-16/h7-8H,5-6,9-10H2,1-4H3 VSTIJDYPLCUJNX-UHFFFAOYSA-N COc1c(c(CC(=O)C)cc2c1OCO2)c1c(CC(=O)C)cc2c(c1OC)OCO2 NPC471182 Neglignan D 1-[3,4,5-trimethoxy-2-[2,3,4-trimethoxy-6-(2-oxopropyl)phenyl]phenyl]propan-2-one CHEMBL2386332 11102348 NPC471182 C24H30O8 446.19 -0.749 3.22 1.084 2 0 89.52 19 2 32 1 InChI=1S/C24H30O8/c1-13(25)9-15-11-17(27-3)21(29-5)23(31-7)19(15)20-16(10-14(2)26)12-18(28-4)22(30-6)24(20)32-8/h11-12H,9-10H2,1-8H3 GXDZHOUJAOUHPZ-UHFFFAOYSA-N COc1c(c(CC(=O)C)cc(c1OC)OC)c1c(CC(=O)C)cc(c(c1OC)OC)OC NPC106332 Negundoin A methyl (2E)-2-[(3S,4aS,7R,8R,8aS)-3-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetate CHEMBL589343 46229707 UNPD144266 NPC106332 C22H34O5 378.24 1.3406 3.33 4.617 5 0 61.83 10 3 27 0 InChI=1S/C22H34O5/c1-14-7-8-17-20(3,4)18(26-15(2)23)10-11-21(17,5)22(14)12-9-16(27-22)13-19(24)25-6/h13-14,17-18H,7-12H2,1-6H3/b16-13+/t14-,17+,18+,21+,22-/m1/s1 IFXOQBCVGIFCLI-VSSSNARASA-N COC(=O)/C=C/1\CC[C@@]2(O1)[C@H](C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)C NPC170633 Negundoin B (2E)-2-[(3S,4aS,7R,8R,8aS)-3-acetyloxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetic acid CHEMBL599971 46229718 UNPD115350 NPC170633 C21H32O5 364.22 1.0896 3.22 4.296 5 1 72.83 9 3 26 0 InChI=1S/C21H32O5/c1-13-6-7-16-19(3,4)17(25-14(2)22)9-10-20(16,5)21(13)11-8-15(26-21)12-18(23)24/h12-13,16-17H,6-11H2,1-5H3,(H,23,24)/b15-12+/t13-,16+,17+,20+,21-/m1/s1 LLSQOJBRINBUMN-ATCRVXQASA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]([C@@]12CC/C(=C\C(=O)O)/O1)C)C NPC264546 Negundoin C [(2S,4aS,5R,5'E,6R,8aS)-1,1,4a,6-tetramethyl-5'-(2-oxoethylidene)spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetate CHEMBL591822 46229719 UNPD124064 NPC264546 C21H32O4 348.23 1.137 3.33 4.377 4 0 52.6 8 3 25 0 InChI=1S/C21H32O4/c1-14-6-7-17-19(3,4)18(24-15(2)23)9-11-20(17,5)21(14)12-8-16(25-21)10-13-22/h10,13-14,17-18H,6-9,11-12H2,1-5H3/b16-10+/t14-,17+,18+,20+,21-/m1/s1 YUIOUOHLEHUTMC-CXDIRSQKSA-N O=C/C=C/1\CC[C@@]2(O1)[C@H](C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)OC(=O)C NPC221993 Negundoin D CHEMBL602329 46229720 UNPD148378 NPC221993 C23H36O6 408.25 1.1543 3.33 4.078 6 0 71.06 9 4 29 0 InChI=1S/C23H36O6/c1-14-7-8-16-20(3,4)17(27-15(2)24)9-10-21(16,5)23(14)12-11-22(29-23)13-18(25)28-19(22)26-6/h14,16-17,19H,7-13H2,1-6H3/t14-,16+,17+,19+,21+,22+,23-/m1/s1 GCQMZZDJVNUQJV-WDYVTMJNSA-N CO[C@H]1OC(=O)C[C@]21CC[C@@]1(O2)[C@H](C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C NPC18953 Negundoin E CHEMBL592482 46229721 UNPD165512 NPC18953 C22H36O5 380.26 0.3716 3.33 3.866 5 1 64.99 8 4 27 0 InChI=1S/C22H36O5/c1-14-6-7-16-19(3,4)17(26-15(2)23)8-9-20(16,5)22(14)11-10-21(27-22)12-13-25-18(21)24/h14,16-18,24H,6-13H2,1-5H3/t14-,16+,17+,18-,20+,21+,22-/m1/s1 HMOXCWRBEBNJEN-SKZZARHWSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@H]([C@@]12CC[C@]2(O1)CCO[C@H]2O)C)C NPC228425 Negundoin F 2-[2-[(1R,3S,6S)-3-hydroxy-2,2,6-trimethylcyclohexyl]ethyl]-4-propan-2-ylphenol CHEMBL592483 46229722 UNPD26119 NPC228425 C20H32O2 304.24 0.9008 3.44 6.253 1 2 40.46 11 2 22 1 InChI=1S/C20H32O2/c1-13(2)15-8-10-18(21)16(12-15)7-9-17-14(3)6-11-19(22)20(17,4)5/h8,10,12-14,17,19,21-22H,6-7,9,11H2,1-5H3/t14-,17+,19-/m0/s1 MJTUPLOMIYNKBY-YJLNNSPDSA-N C[C@H]1CC[C@@H](C([C@@H]1CCc1cc(ccc1O)C(C)C)(C)C)O NPC476426 Negundoin G (2R,4bS,8aS,9R)-2-ethenyl-9-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-1-one CHEMBL602034 46229332 NPC476426 C20H30O3 318.22 0.4661 3.33 3.872 3 2 57.53 7 3 23 0 InChI=1S/C20H30O3/c1-5-19(4)10-7-14-13(17(19)23)11-15(22)16-18(2,3)8-6-9-20(14,16)12-21/h5,11,14-16,21-22H,1,6-10,12H2,2-4H3/t14?,15-,16+,19+,20+/m1/s1 OXNXVJIOIKYEAC-QVYZQTIPSA-N OC[C@@]12CCCC([C@@H]2[C@@H](C=C2C1CC[C@](C2=O)(C)C=C)O)(C)C NPC108545 Nelumal A (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]prop-2-enal CHEMBL464705 11175348 ZINC000038330353 8327 NPC108545 C21H28O4 344.2 2.711 3.33 4.41 1 0 44.76 15 1 25 0 InChI=1S/C21H28O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-12,14-15H,6,9,13H2,1-5H3/b10-7+,17-11+ YXLSEBZIZVYKKV-NRHDHWSESA-N O=C/C=C/c1cc(OC)c(c(c1)OC)OC/C=C(/CCC=C(C)C)\C NPC199023 Nelumol A (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,5-dimethoxyphenyl]prop-2-en-1-ol CHEMBL464449 6439446 ZINC000005158589 15321 NPC199023 C21H30O4 346.21 2.5614 3.33 4.233 1 1 47.92 16 1 25 0 InChI=1S/C21H30O4/c1-16(2)8-6-9-17(3)11-13-25-21-19(23-4)14-18(10-7-12-22)15-20(21)24-5/h7-8,10-11,14-15,22H,6,9,12-13H2,1-5H3/b10-7+,17-11+ MWNIFFJAKKQUJF-NRHDHWSESA-N OC/C=C/c1cc(OC)c(c(c1)OC)OC/C=C(/CCC=C(C)C)\C NPC177524 Neoandrographolide 4-[2-[(1R,4aS,5R,8aS)-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one CHEMBL480853 9848024 ZINC000021992902 24239 NPC177524 C26H40O8 480.27 -0.7356 3.44 3.792 8 4 125.68 13 4 34 0 InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1 YGCYRQKJYWQXHG-RDNQFMDVSA-N OC[C@H]1O[C@@H](OC[C@]2(C)CCC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC215311 Neobavaisoflavone 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one CHEMBL512693 5320053 ZINC000002570135 15334 NPC215311 C20H18O4 322.12 0.2901 3.22 3.945 1 2 66.76 7 3 24 0 InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3 OBGPEBYHGIUFBN-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O)C NPC167881 Neobritannilactone B (3aR,4S,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one CHEMBL503702 11528898 ZINC000031343261 7585 NPC167881 C15H20O3 248.14 1.7624 2.78 1.856 3 1 46.53 3 2 18 0 InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14+/m0/s1 PDEJECFRCJOMEN-RZPRNJIHSA-N C/C/1=C\[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)O NPC50124 Neocaesalpin O [(1S,4aR,5S,6R,6aS,7S,11aS,11bS)-5,6-diacetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,11a-hexahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate CHEMBL2386711 73351991 ZINC000096923938 15342 NPC50124 C26H34O10 506.22 -0.8265 3.22 1.565 10 2 145.66 15 4 36 0 InChI=1S/C26H34O10/c1-12(27)33-18-8-9-23(4,5)26(32)22(35-14(3)29)21(34-13(2)28)20-16(24(18,26)6)10-17-15(25(20,7)31)11-19(30)36-17/h10-11,16,18,20-22,31-32H,8-9H2,1-7H3/t16-,18-,20-,21+,22-,24-,25+,26+/m0/s1 XKLBSFHFNUCCKY-UXYMEOMDSA-N CC(=O)O[C@@H]1[C@@H]2[C@H](C=C3C(=CC(=O)O3)[C@@]2(C)O)[C@@]2([C@]([C@H]1OC(=O)C)(O)C(C)(C)CC[C@@H]2OC(=O)C)C NPC310603 Neocalyxin A CHEMBL518161 21588173 15343 NPC310603 C28H26O7 474.17 -1.9084 3.77 4.054 2 2 94.45 8 6 35 0 InChI=1S/C28H26O7/c1-32-23-14-24-25(27-26(23)21(31)13-22(34-27)16-5-9-18(30)10-6-16)20-12-19(33-28(20)35-24)11-4-15-2-7-17(29)8-3-15/h2-3,5-10,14,19-20,22,28-30H,4,11-13H2,1H3/t19-,20-,22?,28+/m0/s1 JKOQQSVLZXLHME-BGNPVGGSSA-N COc1cc2O[C@@H]3[C@H](c2c2c1C(=O)CC(O2)c1ccc(cc1)O)C[C@@H](O3)CCc1ccc(cc1)O NPC96593 Neocleistantoxin CHEMBL2146937 71461796 UNPD218771 NPC96593 C21H18O8 398.1 -1.6997 2.89 1.186 3 1 92.68 5 6 29 0 InChI=1S/C21H18O8/c1-24-20-17-10(5-14-19(20)28-8-27-14)15(16-11(6-22)18(17)29-21(16)23)9-2-3-12-13(4-9)26-7-25-12/h2-5,11,15-16,18,22H,6-8H2,1H3/t11-,15+,16-,18+/m0/s1 ROTFEJQWSQLKSJ-QOQPWIFLSA-N OC[C@H]1[C@@H]2C(=O)O[C@H]1c1c([C@H]2c2ccc3c(c2)OCO3)cc2c(c1OC)OCO2 NPC288232 Neocryptolepine 5-methylindolo[2,3-b]quinoline CHEMBL115585 390526 ZINC000001651170 NPC288232 C16H12N2 232.1 -0.1021 3 5.538 2 0 15.6 1 4 18 1 InChI=1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-13-12-7-3-4-8-14(12)17-16(13)18/h2-10H,1H3 PZIIKMBOSNKNFZ-UHFFFAOYSA-N Cn1c2ccccc2cc2c1nc1c2cccc1 NPC222968 Neocryptotanshinone CHEMBL227130 ZINC000101084015 NPC222968 C19H22O4 314.15 -0.3828 3.11 4.461 4 2 74.6 7 3 23 0 InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20,22H,4-5,8-9H2,1-3H3/t10-/m1/s1 PKEGICXVZMKJPR-SNVBAGLBSA-N OC[C@H](C1=C(O)C(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C NPC145047 Neodysidenin (2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-[[(3S)-4,4,4-trichloro-3-methylbutanoyl]amino]pentanamide CHEMBL392270 15482063 UNPD1687 NPC145047 C17H23Cl6N3O2S 542.96 3.7539 2.01 5.524 5 1 94.03 22 1 29 2 InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)/t9-,10-,11+,12-/m0/s1 MBVQTLXBQHZLRO-YFKTTZPYSA-N OC(=N[C@H](C(=O)N([C@@H](c1nccs1)C)C)C[C@@H](C(Cl)(Cl)Cl)C)C[C@@H](C(Cl)(Cl)Cl)C NPC160066 Neodysiherbaine A (2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylic acid CHEMBL221868 11460505 UNPD86811 NPC160066 C11H17NO8 291.1 -2.5791 1.68 -5 9 5 159.54 9 2 20 0 InChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/t4-,5+,6+,7+,8-,11+/m0/s1 NRTJEXLNSCGBJU-FQYLSUDWSA-N OC(=O)[C@H](C[C@@]1(C[C@@H]2[C@H](O1)[C@H](O)[C@@H](CO2)O)C(=O)O)N NPC15212 Neojusticin A 9-(1,3-benzodioxol-5-yl)-5-methoxy-8H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one CHEMBL455369 5318737 ZINC000014641002 11977 NPC15212 C21H14O7 378.07 -0.7367 3 3.017 2 0 72.45 3 6 28 0 InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(13-7-24-21(22)19(13)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3 WOELDRZIQLRDQB-UHFFFAOYSA-N COc1c2C(=O)OCc2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2 NPC210918 Neolitsine CHEMBL404684 10064778 ZINC000014613037 15422 NPC210918 C19H17NO4 323.12 -0.2107 3 2.091 1 0 40.16 1 6 24 0 InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3/t13-/m0/s1 GKEOKAJRKHTDOS-ZDUSSCGKSA-N CN1CCc2c3[C@@H]1Cc1cc4OCOc4cc1c3c1c(c2)OCO1 NPC296915 Neorautenol CHEMBL1098728 11500744 ZINC000014613195 NPC296915 C20H18O4 322.12 -0.2056 3.22 3.195 0 1 47.92 3 5 24 0 InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-17(9-16(11)24-20)22-10-15-13-4-3-12(21)8-18(13)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 OGFFMQWYZCTXCM-KXBFYZLASA-N Oc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1cc1C=CC(Oc1c2)(C)C NPC53844 Neovibsanin I [(E)-2-[(3S,4R,5S,7R)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate CHEMBL497442 10788065 UNPD194841 NPC53844 C25H36O5 416.26 2.6664 3.66 3.59 5 1 72.83 16 2 30 0 InChI=1S/C25H36O5/c1-16(2)8-7-10-25(6)14-21(27)19-15-30-22(13-18(5)26)24(19)20(25)9-11-29-23(28)12-17(3)4/h8-9,11-12,20-22,27H,7,10,13-15H2,1-6H3/b11-9+/t20-,21+,22-,25-/m0/s1 DOUGJCUAIIVOOP-RWHSQANCSA-N CC(=CCC[C@@]1(C)C[C@@H](O)C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)C NPC475679 Nepeticin (1R,3aR,5aR,5bR,7aS,9S,11R,11aS,11bS,12R,13aS,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11,12-triol CHEMBL511283 44559187 NPC475679 C30H50O3 458.38 1.8919 4.43 8.364 3 3 60.69 11 5 33 1 InChI=1S/C30H50O3/c1-17(2)18-9-11-27(5)13-14-28(6)19(24(18)27)15-20(31)25-29(28,7)12-10-21-26(3,4)22(32)16-23(33)30(21,25)8/h18-25,31-33H,1,9-16H2,2-8H3/t18-,19-,20+,21-,22-,23+,24+,25-,27+,28+,29+,30+/m0/s1 ZTOJWRKUTVFORP-KOQKRDFYSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C NPC160499 Nepodin 1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanone CHEMBL508681 100780 ZINC000000899620 15480 NPC160499 C13H12O3 216.08 -0.5325 2.56 2.578 1 2 57.53 5 2 16 0 InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3 DMLHPCALHMPJHS-UHFFFAOYSA-N CC(=O)c1c(C)cc2c(c1O)c(O)ccc2 NPC285308 Nereistoxin N,N-dimethyldithiolan-4-amine CHEMBL2285758 15402 ZINC000000967836 15481 NPC285308 C5H11NS2 149.03 1.3718 1.68 1.116 1 0 53.84 3 1 8 0 InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3 DSOOGBGKEWZRIH-UHFFFAOYSA-N CN(C1CSSC1)C NPC134826 Neridienone A (8R,9S,10R,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one CHEMBL375572 100630 UNPD74474 NPC134826 C21H26O3 326.19 0.7338 3.44 2.094 3 1 54.37 5 4 24 0 InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-6,10,15,17-19,24H,7-9,11H2,1-3H3/t15-,17-,18-,19+,20-,21+/m0/s1 UYGZZVKOVWATFR-GGLFOPPFSA-N O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@H]1CC=C2C(=O)C)C)C NPC182840 Nerol (2Z)-3,7-dimethylocta-2,6-dien-1-ol CHEMBL452683 643820 UNPD111987 40888 NPC182840 C10H18O 154.14 2.3397 2.45 2.524 1 1 20.23 8 0 11 0 InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7- GLZPCOQZEFWAFX-YFHOEESVSA-N OC/C=C(\CCC=C(C)C)/C NPC194586 Nerolidiol (3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol CHEMBL561014 5356544 UNPD140166 33270 NPC194586 C15H26O 222.2 3.7014 3 4.29 1 1 20.23 12 0 16 0 InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-/t15-/m1/s1 FQTLCLSUCSAZDY-QKXCFHHRSA-N C=C[C@](CC/C=C(\CCC=C(C)C)/C)(O)C NPC51758 Nerolidol (6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol CHEMBL25424 5284507 42397 NPC51758 C15H26O 222.2 3.7014 3 4.29 1 1 20.23 12 0 16 0 InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ FQTLCLSUCSAZDY-SDNWHVSQSA-N C=CC(CC/C=C(/CCC=C(C)C)\C)(O)C NPC200957 Nervonin B CHEMBL468383 24862639 UNPD106558 NPC200957 C26H36O9 492.24 -0.6306 3.33 1.068 9 2 136.43 14 4 35 0 InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(31)9-17(30)24(5,6)21(25)19(34-13(3)28)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1 NOZXMJPFKFLMJK-LYVLPCRDSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](O)C[C@@H](C([C@H]1[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)O)C(=O)C2=C NPC26600 Neryl Acetate [(2Z)-3,7-dimethylocta-2,6-dienyl] acetate CHEMBL2268549 1549025 UNPD173469 32704 NPC26600 C12H20O2 196.15 2.7188 2.56 3.264 2 0 26.3 10 0 14 0 InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8- HIGQPQRQIQDZMP-FLIBITNWSA-N C/C(=C/COC(=O)C)/CCC=C(C)C NPC47880 Neurolenin B [(3aS,4S,5R,6S,8Z,10R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate CHEMBL1173219 49799795 UNPD11749 NPC47880 C22H30O8 422.19 0.5795 3 2.371 8 1 116.2 12 2 30 0 InChI=1S/C22H30O8/c1-11(2)9-17(25)30-19-18-13(4)21(26)29-15(18)10-12(3)7-8-16(24)22(6,27)20(19)28-14(5)23/h7-8,11-12,15,18-20,27H,4,9-10H2,1-3,5-6H3/b8-7-/t12-,15+,18-,19-,20+,22+/m0/s1 UVRIFAYGSSDVER-MBZNIOTRSA-N C[C@H]1/C=C\C(=O)[C@@](C)(O)[C@@H]([C@H]([C@@H]2[C@@H](C1)OC(=O)C2=C)OC(=O)CC(C)C)OC(=O)C NPC274327 Nevadensin 5,7-dihydroxy-6,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL312073 160921 ZINC000000898952 13257 NPC274327 C18H16O7 344.09 -1.5796 2.67 1.198 1 2 94.45 9 3 25 0 InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3 KRFBMPVGAYGGJE-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O NPC266931 N-Feruloyl Serotonin (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide CHEMBL564482 5969616 ZINC000001587150 NPC266931 C20H20N2O4 352.14 -1.0703 3 2.552 3 4 98.07 10 3 26 0 InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+ WGHKJYWENWLOMY-XVNBXDOJSA-N COc1cc(/C=C/C(=NCCc2c[nH]c3c2cc(O)cc3)O)ccc1O NPC167400 Niacin pyridine-3-carboxylic acid CHEMBL573 938 UNPD79707 23193 NPC167400 C6H5NO2 123.03 -0.2398 1.79 0.637 3 1 50.19 2 1 9 0 InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) PVNIIMVLHYAWGP-UHFFFAOYSA-N OC(=O)c1cccnc1 NPC306397 Niacinamide pyridine-3-carboxamide CHEMBL1140 936 UNPD180877 40087 NPC306397 C6H6N2O 122.05 -0.0816 1.79 1.043 3 2 56.97 2 1 9 0 InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N OC(=N)c1cccnc1 NPC470127 Nicalaterine A 2-(3-ethyl-12H-indolo[2,3-a]quinolizin-5-ium-2-yl)ethanol CHEMBL1778843 54580815 NPC470127 C19H18N2O 291.15 -1.9364 3.22 3.014 2 2 37.44 5 4 22 0 InChI=1S/C19H18N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h3-7,9,11-12,22H,2,8,10H2,1H3/p+1 XHUIUBANZNHJEL-UHFFFAOYSA-O OCCc1cc2n(cc1CC)ccc1=c3c(=[NH+]c21)cccc3 NPC36836 Nicardipine 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate CHEMBL1484 4474 NPC36836 C26H29N3O6 479.21 0.9059 3.33 6.671 6 1 111.01 16 3 35 2 InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3 ZBBHBTPTTSWHBA-UHFFFAOYSA-N COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN(Cc1ccccc1)C)C NPC63370 Nicardipine Hydrochloride 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydron;chloride CHEMBL1200326 49853450;41114 NPC63370 C26H29N3O6.ClH 479.21 0.9059 3.33 6.671 6 1 111.01 16 3 35 2 InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H AIKVCUNQWYTVTO-UHFFFAOYSA-N COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN(Cc1ccccc1)C)C.Cl NPC181465 Nicotifloroside 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL498879 5318767 ZINC000004349478 40215 NPC181465 C27H30O15 594.16 -5.6787 2.78 -0.654 11 9 245.29 16 5 42 2 InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 RTATXGUCZHCSNG-QHWHWDPRSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O NPC471589 Nicotinaldehyde pyridine-3-carbaldehyde CHEMBL268493 10371 NPC471589 C6H5NO 107.04 -0.1924 1.9 1.051 2 0 29.96 1 1 8 0 InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H QJZUKDFHGGYHMC-UHFFFAOYSA-N O=Cc1cccnc1 NPC182570 Nicotine 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine CHEMBL3 89594 ZINC000000391812 NPC182570 C10H14N2 162.12 -0.4993 2.34 1.485 2 0 16.13 2 2 12 0 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 SNICXCGAKADSCV-JTQLQIEISA-N CN1CCC[C@H]1c1cccnc1 NPC475741 Nidemone 8-hydroxy-3'-methoxyspiro[3,4-dihydronaphthalene-2,4'-cyclopent-2-ene]-1,1'-dione CHEMBL513538 21574988 NPC475741 C15H14O4 258.09 -1.3356 2.67 1.625 3 1 63.6 3 3 19 0 InChI=1S/C15H14O4/c1-19-12-7-10(16)8-15(12)6-5-9-3-2-4-11(17)13(9)14(15)18/h2-4,7,17H,5-6,8H2,1H3 HMYHQSWJLABPMD-UHFFFAOYSA-N COC1=CC(=O)CC21CCc1c(C2=O)c(O)ccc1 NPC190945 Nifedipine dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate CHEMBL193 4485 ZINC000085205448 NPC190945 C17H18N2O6 346.12 0.8579 2.45 3.91 5 1 107.77 11 2 25 0 InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 HYIMSNHJOBLJNT-UHFFFAOYSA-N COC(=O)C1=C(C)NC(=C(C1c1ccccc1N(=O)=O)C(=O)OC)C NPC186975 Nigranoic Acid CHEMBL480082 10814237 ZINC000028538797 34205 NPC186975 C30H46O4 470.34 3.2492 4.32 10.586 4 2 74.6 16 4 34 1 InChI=1S/C30H46O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9,20,22-24H,1,7-8,10-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-/t20-,22+,23-,24+,27-,28+,29-,30+/m1/s1 NJFOSFIPGRXARF-BRTULJEKSA-N OC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3CC[C@H]1C(=C)C)(C)CC[C@@H]2[C@@H](CC/C=C(\C(=O)O)/C)C)C NPC256925 Nigrolineaxanthone T 1,5,6-trihydroxy-4-(3-hydroxy-3-methylbutyl)-3-methoxyxanthen-9-one CHEMBL565010 11559542 ZINC000014763056 NPC256925 C19H20O7 360.12 -1.3988 2.78 1.172 2 4 116.45 11 3 26 0 InChI=1S/C19H20O7/c1-19(2,24)7-6-9-13(25-3)8-12(21)14-15(22)10-4-5-11(20)16(23)18(10)26-17(9)14/h4-5,8,20-21,23-24H,6-7H2,1-3H3 KWHHTRSOMASIJT-UHFFFAOYSA-N COc1cc(O)c2c(c1CCC(O)(C)C)oc1c(c2=O)ccc(c1O)O NPC93065 Nilotinin D8 CHEMBL1096304 46834004 UNPD59683 NPC93065 C68H50O44 1570.17 -12.508 4.1 -0.847 20 24 732.84 39 12 112 3 InChI=1S/C68H50O44/c69-13-35-47(88)55(107-59(93)15-1-23(70)39(80)24(71)2-15)57-67(104-35)112-62(96)18-7-29(76)42(83)33(8-18)102-53-22(66(100)109-57)12-34(46(87)51(53)92)103-52-21(11-32(79)45(86)50(52)91)65(99)110-58-56(108-60(94)16-3-25(72)40(81)26(73)4-16)54-36(105-68(58)111-61(95)17-5-27(74)41(82)28(75)6-17)14-101-63(97)19-9-30(77)43(84)48(89)37(19)38-20(64(98)106-54)10-31(78)44(85)49(38)90/h1-12,35-36,47,54-58,67-92H,13-14H2/t35-,36-,47-,54-,55+,56+,57-,58-,67+,68+/m1/s1 UNWBTQBIXRKMDQ-SHIPKOKOSA-N OC[C@H]1O[C@H]2OC(=O)c3cc(Oc4c(C(=O)O[C@@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c(c4O)O)c(c(c3)O)O NPC260521 Nilotinin M4 CHEMBL1096301 46833715 UNPD105586 NPC260521 C48H32O31 1104.09 -8.5802 3.33 -0.327 13 17 520.17 23 9 79 2 InChI=1S/C48H32O31/c49-16-1-10(2-17(50)27(16)55)43(67)77-40-39-24(9-72-45(69)12-5-19(52)29(57)33(61)25(12)26-13(46(70)76-39)6-20(53)30(58)34(26)62)75-48-41(40)78-47(71)15-8-23(74-37-14(42(65)66)7-21(54)31(59)35(37)63)32(60)36(64)38(15)73-22-4-11(44(68)79-48)3-18(51)28(22)56/h1-8,24,39-41,48-64H,9H2,(H,65,66)/t24-,39-,40+,41-,48+/m1/s1 YIECMEYDMBZCPR-AAUHFVRHSA-N O=C1O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@@H]([C@H]2OC(=O)c2c(Oc3cc1cc(O)c3O)c(O)c(c(c2)Oc1c(cc(c(c1O)O)O)C(=O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O NPC116717 Nimbin CHEMBL1774397 108058 ZINC000008382508 NPC116717 C30H36O9 540.24 1.012 3.77 1.511 8 0 118.34 15 5 39 0 InChI=1S/C30H36O9/c1-15-18(17-9-11-37-14-17)12-19-23(15)30(5)20(13-22(33)35-6)29(4)21(32)8-10-28(3,27(34)36-7)25(29)24(26(30)39-19)38-16(2)31/h8-11,14,18-20,24-26H,12-13H2,1-7H3/t18-,19-,20-,24-,25+,26-,28-,29+,30-/m1/s1 NHOIBRJOQAYBJT-IMGVWCFESA-N COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@@H]([C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC)OC(=O)C NPC5180 Nimbolide CHEMBL426690 12313376 UNPD89314 15595 NPC5180 C27H30O7 466.2 0.9909 3.66 1.27 6 0 92.04 9 6 34 0 InChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3/t15-,16-,17-,21-,22+,23-,25-,26+,27-/m1/s1 JZIQWNPPBKFOPT-LSYMHUITSA-N COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)C(=O)C=C[C@@]3(C)C(=O)O2 NPC273023 N-Isobutyl-(2E,4E)-Dodecadienamide (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide CHEMBL426912 6443006 ZINC000036294914 30491 NPC273023 C16H29NO 251.22 -0.0255 3 6.025 2 1 32.59 14 0 18 1 InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+ BBRMJCAPNGJKEM-AQASXUMVSA-N CCCCCCC/C=C/C=C/C(=NCC(C)C)O NPC24216 N-Isobutyl-(2E,4E)-Octadecadienamide (2E,4E)-N-(2-methylpropyl)octadeca-2,4-dienamide CHEMBL256217 9974234 ZINC000043617340 NPC24216 C22H41NO 335.32 -1.7535 3.66 9.439 2 1 32.59 20 0 24 2 InChI=1S/C22H41NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h16-19,21H,4-15,20H2,1-3H3,(H,23,24)/b17-16+,19-18+ QQCGKIZHTJLRNN-NBRVCOCJSA-N CCCCCCCCCCCCC/C=C/C=C/C(=NCC(C)C)O NPC261158 N-Isobutyl-(2E,4E,14Z)-Eicosatrienamide (2E,4E,14Z)-N-(2-methylpropyl)icosa-2,4,14-trienamide CHEMBL256216 10338645 UNPD117895 NPC261158 C24H43NO 361.33 -0.1985 3.88 10.061 2 1 32.59 21 0 26 2 InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h8-9,18-21,23H,4-7,10-17,22H2,1-3H3,(H,25,26)/b9-8-,19-18+,21-20+ GQCWFFNZERNJJC-SEXMCKGYSA-N CCCCC/C=C\CCCCCCCC/C=C/C=C/C(=NCC(C)C)O NPC307435 N-Isobutyl-2E,4E,8Z-Decatrienamide (2E,4E,8Z)-N-(2-methylpropyl)deca-2,4,8-trienamide CHEMBL2011544 14427412 UNPD102845 NPC307435 C14H23NO 221.18 2.5261 2.78 4.476 2 1 32.59 11 0 16 0 InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,15,16)/b5-4-,9-8+,11-10+ OCUXKVCDBHKIIP-QYHQRLDKSA-N C/C=C\CC/C=C/C=C/C(=NCC(C)C)O NPC149471 Nitidine Chloride 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride CHEMBL8443 25659 NPC149471 C21H18NO4.ClH 348.12 -1.7479 3.22 3.37 0 0 40.8 5 5 26 0 InChI=1S/C21H18NO4.ClH/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;/h4-10H,11H2,1-3H3;1H/q+1;/p-1 QLDAACVSUMUMOR-UHFFFAOYSA-M COc1cc2c[n+](C)c3c(c2cc1OC)ccc1c3cc2OCOc2c1.[Cl-] NPC207873 N-Methyl Piperolactam A CHEMBL505869 25264744 ZINC000013484720 NPC207873 C17H13NO3 279.09 -1.0446 2.89 3.002 2 1 49.77 4 4 21 0 InChI=1S/C17H13NO3/c1-18-12-7-9-5-3-4-6-10(9)15-14(12)11(17(18)20)8-13(21-2)16(15)19/h3-8,19H,1-2H3 SXOOWJJLSWDXTQ-UHFFFAOYSA-N COc1cc2c(=O)n(c3c2c(c1O)c1ccccc1c3)C NPC170172 N-Methyl-1-Deoxynojirimycin (2R,3R,4R,5S)-2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol CHEMBL75971 92381 ZINC000003795332 14283 NPC170172 C7H15NO4 177.1 -1.9041 1.68 -1.548 5 4 84.16 6 1 12 0 InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1 AAKDPDFZMNYDLR-XZBKPIIZSA-N OC[C@H]1N(C)C[C@@H]([C@H]([C@@H]1O)O)O NPC134825 N-Methylaniline N-methylaniline CHEMBL170781 7515 UNPD141475 NPC134825 C7H9N 107.07 -0.3181 2.12 2.367 1 1 12.03 2 1 8 0 InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 AFBPFSWMIHJQDM-UHFFFAOYSA-N CNc1ccccc1 NPC27410 N-Methylasimilobine (6aR)-1-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol CHEMBL2316499 197017 UNPD31910 NPC27410 C18H19NO2 281.14 -0.1174 3.11 3.45 1 1 32.7 4 4 21 0 InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(20)18(21-2)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m1/s1 AKXOIHNFHOEPHN-CQSZACIVSA-N COc1c(O)cc2c3c1c1ccccc1C[C@H]3N(CC2)C NPC231382 N-Methylflindersine 2,2,6-trimethylpyrano[3,2-c]quinolin-5-one CHEMBL400130 72819 ZINC000000900263 14439 NPC231382 C15H15NO2 241.11 0.2007 2.78 3.068 3 0 29.54 3 3 18 0 InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3 RJZFGBNKPOVCHQ-UHFFFAOYSA-N Cn1c(=O)c2C=CC(Oc2c2c1cccc2)(C)C NPC136508 N-Methyllaurotetanine (6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol CHEMBL464099 16573 ZINC000000338123 32761 NPC136508 C20H23NO4 341.16 -0.221 3.11 1.718 1 1 51.16 8 4 25 0 InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 ZFLRVRLYWHNAEC-AWEZNQCLSA-N COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@@H]3N(CC2)C)O NPC25110 N-Methyl-N-[1-((3S,5S,8R,9S,10S,13S,14S,17S)-10-Methyl-13-(S)-Methyl-3-Methylamino-Hexadecahydro-Cyclopenta[A]Phenanthren-17-Yl)-Ethyl]-Acetamide N-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide CHEMBL147346 44364863 UNPD107511 NPC25110 C25H44N2O 388.35 0.0377 3.88 7.08 3 1 32.34 10 4 28 1 InChI=1S/C25H44N2O/c1-16(27(6)17(2)28)21-9-10-22-20-8-7-18-15-19(26-5)11-13-24(18,3)23(20)12-14-25(21,22)4/h16,18-23,26H,7-15H2,1-6H3/t16-,18-,19-,20-,21+,22-,23-,24-,25+/m0/s1 WRFQFEGHCJALCO-MENSBAHOSA-N CN[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C(=O)C)C)C)C)C NPC21781 N-Methypachysamine A (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine CHEMBL496255 44587246 UNPD192440 NPC21781 C25H46N2 374.37 1.314 3.99 7.53 2 0 6.48 10 4 27 1 InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,24-,25+/m0/s1 IHGKQRLXUYWOQB-SYILLIHQSA-N CN([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)C NPC85233 Nobiletin 2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one CHEMBL76447 72344 UNPD118756 NPC85233 C21H22O8 402.13 -0.8144 2.89 1.792 1 0 81.68 13 3 29 0 InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 MRIAQLRQZPPODS-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC NPC169575 Nobilin [(3aR,4S,6E,9S,10Z,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate CHEMBL2380798 11953937 15628 NPC169575 C20H26O5 346.18 2.9122 3.11 1.985 5 1 72.83 8 2 25 0 InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1 QFINJHBXXJQKPB-YVRWQVCISA-N C/C=C(\C(=O)O[C@H]1C/C(=C/C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C)/C NPC103752 Nobilone 2,7-dihydroxy-4-methoxyfluoren-9-one CHEMBL385256 16104871 38674 NPC103752 C14H10O4 242.06 -1.2362 2.56 1.209 1 2 66.76 4 3 18 0 InChI=1S/C14H10O4/c1-18-12-6-8(16)5-11-13(12)9-3-2-7(15)4-10(9)14(11)17/h2-6,15-16H,1H3 GLMNDDJSYQXNSY-UHFFFAOYSA-N COc1cc(O)cc2c1c1ccc(cc1C2=O)O NPC296377 Nodakenin (2R)-2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-7-one CHEMBL459825 73191 ZINC000004097985 NPC296377 C20H24O9 408.14 -1.4852 2.67 0.985 7 4 134.91 10 4 29 0 InChI=1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1 HXCGUCZXPFBNRD-DNLMCPORSA-N OC[C@H]1O[C@@H](OC([C@@H]2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC88833 Nodosin CHEMBL510160 10248089 ZINC000038423106 15643 NPC88833 C20H26O6 362.17 -0.8202 3 1.117 6 2 93.06 4 5 26 0 InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,16-,19+,20+/m1/s1 WZYJEEIAFBHYJS-SONIPUFESA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]([C@@H]2C(CC1)(C)C)O)O NPC227986 Nonane nonane CHEMBL335900 8141 UNPD68235 23143 NPC227986 C9H20 128.16 -1.9134 2.45 5.461 0 0 0 8 0 9 1 InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 BKIMMITUMNQMOS-UHFFFAOYSA-N CCCCCCCCC NPC93882 Nonivamide N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide CHEMBL75124 2998 UNPD101157 NPC93882 C17H27NO3 293.2 -2.4482 2.89 4.663 2 2 62.05 14 1 21 0 InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-17(20)18-13-14-10-11-15(19)16(12-14)21-2/h10-12,19H,3-9,13H2,1-2H3,(H,18,20) RGOVYLWUIBMPGK-UHFFFAOYSA-N CCCCCCCCC(=NCc1ccc(c(c1)OC)O)O NPC127582 Nootkatone (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one CHEMBL446299 1268142 UNPD30629 NPC127582 C15H22O 218.17 1.8291 3 3.754 1 0 17.07 4 2 16 0 InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 WTOYNNBCKUYIKC-JMSVASOKSA-N O=C1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C NPC112312 Norarecoline methyl 1,2,3,6-tetrahydropyridine-5-carboxylate CHEMBL268808 160492 ZINC000003638105 9092 NPC112312 C7H11NO2 141.08 -0.4018 1.9 0.362 3 1 38.33 3 1 10 0 InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3 DYPLDWLIOGXSSE-UHFFFAOYSA-N COC(=O)C1=CCCNC1 NPC298449 Noraristolodione CHEMBL390369 10108434 ZINC000013385025 41085 NPC298449 C17H11NO4 293.07 -1.4107 2.78 2.943 3 2 75.63 3 4 22 0 InChI=1S/C17H11NO4/c1-22-16-12(19)7-10-13-11(18-17(21)15(10)20)6-8-4-2-3-5-9(8)14(13)16/h2-7,19H,1H3,(H,18,21) FPIKZASYTJSPJN-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1cc3[nH]c(=O)c2=O NPC207824 Norarmepavine 4-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol CHEMBL453038 6999736 ZINC000024717722 31721 NPC207824 C18H21NO3 299.15 -0.7051 3 2.755 1 2 50.72 7 3 22 0 InChI=1S/C18H21NO3/c1-21-17-10-13-7-8-19-16(15(13)11-18(17)22-2)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,19-20H,7-9H2,1-2H3/t16-/m0/s1 NKBBUUNAVOMVER-INIZCTEOSA-N COc1cc2[C@@H](NCCc2cc1OC)Cc1ccc(cc1)O NPC274121 Norartocarpetin 2-(2,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL463145 5481970 UNPD194848 15705 NPC274121 C15H10O6 286.05 -2.3448 2.45 0.604 1 4 107.22 5 3 21 0 InChI=1S/C15H10O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-6,16-19H ZSYPIPFQOQGYHH-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1cc(=O)c2c(o1)cc(cc2O)O NPC194856 Norathyriol 1,3,6,7-tetrahydroxyxanthen-9-one CHEMBL187265 5281656 ZINC000006090922 15706 NPC194856 C13H8O6 260.03 -2.2591 2.23 0.08 1 4 107.22 4 3 19 0 InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H ZHTQCPCDXKMMLU-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)O NPC26240 Norboldine (6aS)-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol CHEMBL487388 22179 ZINC000002559362 12568 NPC26240 C18H19NO4 313.13 -1.1654 2.89 0.96 1 3 70.95 6 4 23 0 InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1 KYVJVURXKAZJRK-LBPRGKRZSA-N COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CCN1 NPC236419 Norbraylin 6-hydroxy-8,8-dimethylpyrano[2,3-f]chromen-2-one CHEMBL3235995 10105863 ZINC000013379109 15712 NPC236419 C14H12O4 244.07 0.7175 2.56 1.969 1 1 55.76 3 3 18 0 InChI=1S/C14H12O4/c1-14(2)6-5-9-12-8(3-4-11(16)17-12)7-10(15)13(9)18-14/h3-7,15H,1-2H3 OYPWMLRFDXSKJG-UHFFFAOYSA-N CC1(C)C=Cc2c(O1)c(O)cc1c2oc(=O)cc1 NPC56358 Norcaesalpinin A [(1R,2S,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate CHEMBL464365 11015267 UNPD62871 15713 NPC56358 C23H30O7 418.2 0.2171 3.22 2.463 6 1 103.04 10 4 30 0 InChI=1S/C23H30O7/c1-12(24)29-18-11-21(3,4)23(27)8-6-14-16(22(23,5)20(18)30-13(2)25)10-17-15(19(14)26)7-9-28-17/h7,9,14,16,18,20,27H,6,8,10-11H2,1-5H3/t14-,16+,18+,20+,22+,23-/m1/s1 SOBRISMVUYEESV-XCTTXMKUSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)CC([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=O)[C@@H]1CC2)O)(C)C NPC81405 Norcaesalpinin B [(1S,3R,4aR,6aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate CHEMBL464366 10895033 UNPD150656 NPC81405 C23H30O7 418.2 -0.1333 3.22 2.463 6 1 103.04 10 4 30 0 InChI=1S/C23H30O7/c1-12(24)29-18-11-19(30-13(2)25)22(5)16-10-17-15(7-9-28-17)20(26)14(16)6-8-23(22,27)21(18,3)4/h7,9,14,16,18-19,27H,6,8,10-11H2,1-5H3/t14-,16+,18-,19+,22+,23-/m1/s1 MPFACQITBMQUJJ-PQIIFOIOSA-N CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=O)[C@@H]1CC2)O)(C)C NPC63918 Norcaesalpinin C [(3S,4R,4aS,10aR)-4-acetyloxy-7-formyl-6,10a-dihydroxy-1,1,4a,8-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthren-3-yl] acetate CHEMBL458027 10993465 UNPD49490 NPC63918 C23H30O7 418.2 0.5477 3.22 3.614 6 2 110.13 13 3 30 0 InChI=1S/C23H30O7/c1-12-15-7-8-23(28)21(4,5)10-19(29-13(2)25)20(30-14(3)26)22(23,6)17(15)9-18(27)16(12)11-24/h9,11,19-20,27-28H,7-8,10H2,1-6H3/t19-,20-,22-,23+/m0/s1 KWOVIFZNTAPYCQ-BAMDZGJYSA-N O=Cc1c(O)cc2c(c1C)CC[C@@]1([C@]2(C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)CC1(C)C)O NPC140952 Norcaesalpinin E [(1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate CHEMBL464574 11773291 ZINC000036424256 NPC140952 C21H28O6 376.19 -0.7056 3.11 1.723 5 2 96.97 8 4 27 0 InChI=1S/C21H28O6/c1-11(22)27-16-5-7-19(2,3)21(25)10-14(23)17-13(20(16,21)4)9-15-12(18(17)24)6-8-26-15/h6,8,13-14,16-17,23,25H,5,7,9-10H2,1-4H3/t13-,14-,16-,17-,20-,21+/m0/s1 IBALQPBIWZLHPR-SJEMMDPOSA-N CC(=O)O[C@H]1CCC([C@]2([C@@]1(C)[C@H]1Cc3occc3C(=O)[C@@H]1[C@H](C2)O)O)(C)C NPC222561 Norcepharadione CHEMBL227414 189168 ZINC000006017923 27900 NPC222561 C18H13NO4 307.08 -1.0022 2.89 3.462 3 1 64.63 4 4 23 0 InChI=1S/C18H13NO4/c1-22-13-8-11-14-12(19-18(21)16(11)20)7-9-5-3-4-6-10(9)15(14)17(13)23-2/h3-8H,1-2H3,(H,19,21) BAGGDUOPTSQTHD-UHFFFAOYSA-N COc1cc2c3c(c1OC)c1ccccc1cc3[nH]c(=O)c2=O NPC275132 Norchelidonine CHEMBL1922603 57396731 UNPD114369 NPC275132 C19H17NO5 339.11 -1.819 2.89 1.365 2 2 69.18 1 6 25 0 InChI=1S/C19H17NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-5,13,17-18,20-21H,3,6-8H2/t13-,17-,18+/m1/s1 DBJHCHBDQALOAS-XWIAVFTESA-N O[C@@H]1Cc2cc3OCOc3cc2[C@H]2[C@@H]1c1ccc3c(c1CN2)OCO3 NPC202494 Norcimifugin (2S)-4-hydroxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one CHEMBL1077052 46240156 UNPD14890 15717 NPC202494 C15H16O6 292.09 -1.4209 2.45 -0.059 3 3 96.22 7 3 21 0 InChI=1S/C15H16O6/c1-15(2,19)12-4-8-10(21-12)5-11-13(14(8)18)9(17)3-7(6-16)20-11/h3,5,12,16,18-19H,4,6H2,1-2H3/t12-/m0/s1 FHCHSXPHLRBEBR-LBPRGKRZSA-N OCc1cc(=O)c2c(o1)cc1c(c2O)C[C@H](O1)C(O)(C)C NPC37009 Nordentatin 5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one CHEMBL158309 5495613 ZINC000003641076 15728 NPC37009 C19H20O4 312.14 2.3392 3.11 3.769 1 1 55.76 7 3 23 0 InChI=1S/C19H20O4/c1-6-18(2,3)14-16-11(7-8-13(20)22-16)15(21)12-9-10-19(4,5)23-17(12)14/h6-10,21H,1H2,2-5H3 WYMMNGQSPNWCIK-UHFFFAOYSA-N C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc(=O)cc2)O)(C)C NPC228343 Nordihydroguaiaretic Acid 4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol CHEMBL52 4534 NPC228343 C18H22O4 302.15 -0.932 3 5.058 0 4 80.92 11 2 22 1 InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 HCZKYJDFEPMADG-UHFFFAOYSA-N CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O NPC169207 Norepinephrine 4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol CHEMBL1437 439260 UNPD165365 23053 NPC169207 C8H11NO3 169.07 -2.1696 1.9 -0.46 2 4 86.71 6 1 12 0 InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1 SFLSHLFXELFNJZ-QMMMGPOBSA-N NC[C@@H](c1ccc(c(c1)O)O)O NPC150506 Norethynodrel (8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CHEMBL1387 6231 34143 NPC150506 C20H26O2 298.19 1.0092 3.44 2.48 2 1 37.3 2 4 22 0 InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1 ICTXHFFSOAJUMG-SLHNCBLASA-N C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2 NPC270369 Noreugenin 5,7-dihydroxy-2-methylchromen-4-one CHEMBL507707 5375252 ZINC000005765136 NPC270369 C10H8O4 192.04 -0.9847 2.12 0.417 1 2 66.76 3 2 14 0 InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3 NCUJRUDLFCGVOE-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)C NPC63545 Norharmane 9H-pyrido[3,4-b]indole CHEMBL275224 64961 UNPD196727 NPC63545 C11H8N2 168.07 -0.4204 2.45 2.471 2 1 28.68 0 3 13 0 InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H AIFRHYZBTHREPW-UHFFFAOYSA-N c1ccc2c(c1)[nH]c1c2ccnc1 NPC131579 Norkurarinol (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl]-2,3-dihydrochromen-4-one CHEMBL454647 44563159 ZINC000040380014 15760 NPC131579 C25H30O7 442.2 -0.4607 3.44 2.203 2 5 127.45 15 3 32 0 InChI=1S/C25H30O7/c1-13(2)14(7-8-25(3,4)31)9-17-19(28)11-20(29)23-21(30)12-22(32-24(17)23)16-6-5-15(26)10-18(16)27/h5-6,10-11,14,22,26-29,31H,1,7-9,12H2,2-4H3/t14-,22+/m1/s1 PFTQIVMILQKDQN-PEBXRYMYSA-N Oc1ccc(c(c1)O)[C@@H]1CC(=O)c2c(O1)c(C[C@H](C(=C)C)CCC(O)(C)C)c(cc2O)O NPC118189 Normelicopicine 1-hydroxy-2,3,4-trimethoxy-10-methylacridin-9-one CHEMBL453816 5378563 ZINC000014725153 NPC118189 C17H17NO5 315.11 -0.764 2.67 1.462 2 1 68.23 8 3 23 0 InChI=1S/C17H17NO5/c1-18-10-8-6-5-7-9(10)13(19)11-12(18)15(21-2)17(23-4)16(22-3)14(11)20/h5-8,20H,1-4H3 UGEKWKMLXLFVIY-UHFFFAOYSA-N COc1c(OC)c(OC)c2c(c1O)c(=O)c1c(n2C)cccc1 NPC126211 Normorphine (4R,4aR,7S,7aR,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol CHEMBL1227 5462508 NPC126211 C16H17NO3 271.12 -0.7904 2.78 -0.127 4 3 61.72 2 5 20 0 InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1 ONBWJWYUHXVEJS-ZTYRTETDSA-N O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2NCC3)ccc1O NPC126519 Nornuciferine 1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline CHEMBL36496 624491 NPC126519 C18H19NO2 281.14 -0.2448 3.11 3.73 1 1 30.49 4 4 21 0 InChI=1S/C18H19NO2/c1-20-15-10-12-7-8-19-14-9-11-5-3-4-6-13(11)17(16(12)14)18(15)21-2/h3-6,10,14,19H,7-9H2,1-2H3 QQKAHDMMPBQDAC-UHFFFAOYSA-N COc1cc2CCNC3c2c(c1OC)c1ccccc1C3 NPC77572 Noroxyhydrastinine 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one CHEMBL449731 89047 ZINC000001735195 37868 NPC77572 C10H9NO3 191.06 -0.3413 2.12 1.117 2 1 51.05 1 3 14 0 InChI=1S/C10H9NO3/c12-10-7-4-9-8(13-5-14-9)3-6(7)1-2-11-10/h3-4H,1-2,5H2,(H,11,12) VSOJKDUWYQCWFM-UHFFFAOYSA-N OC1=NCCc2c1cc1OCOc1c2 NPC112575 Norstephalagine CHEMBL257745 133381 ZINC000029041592 NPC112575 C18H17NO3 295.12 -0.4957 3 3.213 1 1 39.72 2 5 22 0 InChI=1S/C18H17NO3/c1-20-16-12-6-7-19-13-8-10-4-2-3-5-11(10)15(14(12)13)17-18(16)22-9-21-17/h2-5,13,19H,6-9H2,1H3/t13-/m1/s1 TYZKUSBTFHNPMV-CYBMUJFWSA-N COc1c2OCOc2c2c3c1CCN[C@@H]3Cc1c2cccc1 NPC233763 Nortaepeenin A methyl (4R,4aR,6aR,11aS,11bR)-4,11b-dimethyl-7-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate CHEMBL3358072 11587964 UNPD67701 NPC233763 C20H26O4 330.18 0.2382 3.22 3.89 3 0 56.51 5 4 24 0 InChI=1S/C20H26O4/c1-19-8-4-9-20(2,18(22)23-3)16(19)6-5-12-14(19)11-15-13(17(12)21)7-10-24-15/h7,10,12,14,16H,4-6,8-9,11H2,1-3H3/t12-,14+,16-,19-,20-/m1/s1 YSMSCOUXKWVCGA-HRPNNTJESA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC[C@@H]1[C@@H]2Cc2c(C1=O)cco2)C NPC133162 Nortriptyline 3-(5,6-dihydrodibenzo[2,1-b:2',1'-f][7]annulen-11-ylidene)-N-methylpropan-1-amine CHEMBL445 4543 NPC133162 C19H21N 263.17 -0.1975 3.44 8.036 1 1 12.03 4 3 20 1 InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 PHVGLTMQBUFIQQ-UHFFFAOYSA-N CNCCC=C1c2ccccc2CCc2c1cccc2 NPC202771 Noscapine (3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one CHEMBL364713 275196 ZINC000019418974 25441 NPC202771 C22H23NO7 413.15 -0.2673 3 2.133 3 0 75.69 8 5 30 0 InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 AKNNEGZIBPJZJG-MSOLQXFVSA-N COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1 NPC244509 Nostocyclopeptide A1 CHEMBL451336 NA UNPD111521 NPC244509 C37H56N8O9 756.42 -2.277 3.66 2.352 16 9 280.16 23 3 54 2 InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/b39-16+/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1 TZHROWIOAVYSMP-DOPKCXIESA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](CCC(=N)O)N=C(O)CN=C(O)[C@@H](/N=C/[C@@H](N=C([C@H]2N(C(=O)[C@@H](N=C1O)CO)C[C@H](C2)C)O)CC(C)C)Cc1ccc(cc1)O)C NPC244336 Nostocyclopeptide A2 CHEMBL506743 NA UNPD34466 NPC244336 C40H54N8O9 790.4 -3.0431 3.99 4.182 16 9 280.16 21 4 57 2 InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/b42-19+/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1 OYHPNVXZUBWKJE-ZYAMHZMNSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](CCC(=N)O)N=C(O)CN=C(O)[C@@H](/N=C/[C@@H](N=C([C@H]2N(C(=O)[C@@H](N=C1O)CO)C[C@H](C2)C)O)Cc1ccccc1)Cc1ccc(cc1)O)C NPC306804 Nostopeptin Bn920 (2S)-2-acetamido-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide CHEMBL258219 10328447 UNPD84558 NPC306804 C46H64N8O12 920.46 -2.9283 4.32 5.169 19 9 314.41 28 4 66 4 InChI=1S/C46H64N8O12/c1-24(2)21-33-41(60)49-32-18-20-37(58)54(44(32)63)35(23-28-11-9-8-10-12-28)45(64)53(7)34(22-29-13-15-30(56)16-14-29)42(61)51-38(25(3)4)46(65)66-26(5)39(43(62)50-33)52-40(59)31(48-27(6)55)17-19-36(47)57/h8-16,24-26,31-35,37-39,56,58H,17-23H2,1-7H3,(H2,47,57)(H,48,55)(H,49,60)(H,50,62)(H,51,61)(H,52,59)/t26-,31+,32+,33+,34+,35+,37-,38+,39+/m1/s1 GSMBUVTZXAPMMN-QPFVWYQWSA-N CC(C[C@@H]1N=C(O)[C@@H](N=C([C@@H](N=C(O)C)CCC(=N)O)O)[C@@H](C)OC(=O)[C@@H](N=C([C@@H](N(C(=O)[C@@H](N2C(=O)[C@@H](N=C1O)CC[C@H]2O)Cc1ccccc1)C)Cc1ccc(cc1)O)O)C(C)C)C NPC194842 Notoginsenoside St-4 (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol CHEMBL3594359 53348538 UNPD202464 NPC194842 C47H80O17 916.54 -2.1951 4.76 4.024 17 11 277.91 31 7 64 3 InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-41-38(35(55)33(53)26(19-48)60-41)64-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45+,46+,47-/m0/s1 LLXVPTXOKTYXHU-HUGMCNGHSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@](CCC=C(C)C)(O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O NPC269495 Notopterol 4-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one CHEMBL258939 5320227 15834 NPC269495 C21H22O5 354.15 1.9955 3.22 3.105 2 1 68.9 10 3 26 0 InChI=1S/C21H22O5/c1-13(2)10-15(22)11-14(3)6-8-25-21-16-4-5-20(23)26-19(16)12-18-17(21)7-9-24-18/h4-7,9-10,12,15,22H,8,11H2,1-3H3/b14-6+ BKIACVAZUKISOR-MKMNVTDBSA-N C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CC(C=C(C)C)O NPC99666 N-P-Coumaroyl Serotonin (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide CHEMBL1760547 5458879 UNPD138388 NPC99666 C19H18N2O3 322.13 -1.0185 3 3.207 3 4 88.84 8 3 24 0 InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+ WLZPAFGVOWCVMG-FPYGCLRLSA-N OC(=NCCc1c[nH]c2c1cc(O)cc2)/C=C/c1ccc(cc1)O NPC24101 N-P-Coumaroyl Tyramine (E)-3-(4-hydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide CHEMBL64286 5372945 ZINC000001662779 40166 NPC24101 C17H17NO3 283.12 -0.5981 2.89 3.764 2 3 73.05 8 2 21 0 InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+ RXGUTQNKCXHALN-BJMVGYQFSA-N Oc1ccc(cc1)CCN=C(/C=C/c1ccc(cc1)O)O NPC79618 N-Phenylnaphthalen-1-Amine N-phenylnaphthalen-1-amine CHEMBL170408 7013 UNPD17069 36349 NPC79618 C16H13N 219.1 -0.4204 3.11 6.575 1 1 12.03 2 3 17 1 InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H XQVWYOYUZDUNRW-UHFFFAOYSA-N c1ccc(cc1)Nc1cccc2c1cccc2 NPC434 N-Phenylnaphthalen-2-Amine N-phenylnaphthalen-2-amine CHEMBL1543632 8679 ZINC000001669780 17113 NPC434 C16H13N 219.1 -0.4204 3.11 6.786 1 1 12.03 2 3 17 1 InChI=1S/C16H13N/c1-2-8-15(9-3-1)17-16-11-10-13-6-4-5-7-14(13)12-16/h1-12,17H KEQFTVQCIQJIQW-UHFFFAOYSA-N c1ccc(cc1)Nc1ccc2c(c1)cccc2 NPC90538 N-Tigloylbuxahyrcanine CHEMBL466169 10458051 ZINC000038912073 21358 NPC90538 C31H52N2O2 484.4 3.2818 4.43 7.094 4 2 56.06 15 4 35 1 InChI=1S/C31H52N2O2/c1-10-20(2)27(34)32-26-15-18-31(35)19-22-13-16-29(6)23(21(3)33(8)9)14-17-30(29,7)24(22)11-12-25(31)28(26,4)5/h10,13,21,23-26,35H,11-12,14-19H2,1-9H3,(H,32,34)/b20-10+/t21-,23+,24+,25-,26-,29+,30-,31-/m0/s1 NYZKFMALHZMJAX-LYKGIQKJSA-N C/C=C(/C(=N[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C(=CC[C@]3([C@@]1(C)CC[C@@H]3[C@@H](N(C)C)C)C)C2)O)O)\C NPC195749 N-Trans-Feruloyl Tyramine (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide CHEMBL206555 5280537 UNPD113217 37718 NPC195749 C18H19NO4 313.13 -0.6499 2.89 3.109 2 3 82.28 10 2 23 0 InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ NPNNKDMSXVRADT-WEVVVXLNSA-N COc1cc(/C=C/C(=NCCc2ccc(cc2)O)O)ccc1O NPC81733 Nuciferine (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline CHEMBL464529 10146 ZINC000000320698 NPC81733 C19H21NO2 295.16 0.2911 3.22 3.969 1 0 21.7 5 4 22 0 InChI=1S/C19H21NO2/c1-20-9-8-13-11-16(21-2)19(22-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1 ORJVQPIHKOARKV-OAHLLOKOSA-N COc1cc2CCN([C@H]3c2c(c1OC)c1ccccc1C3)C NPC470924 Nuciferine N-Oxide (6aR)-1,2-dimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium CHEMBL2316498 71720427 NPC470924 C19H21NO3 311.15 3.11 2 0 35.53 5 4 23 0 InChI=1S/C19H21NO3/c1-20(21)9-8-13-11-16(22-2)19(23-3)18-14-7-5-4-6-12(14)10-15(20)17(13)18/h4-7,11,15H,8-10H2,1-3H3/t15-,20?/m1/s1 SAWSWZQULQPSLR-IWPPFLRJSA-N COc1cc2CCN(=O)([C@H]3c2c(c1OC)c1ccccc1C3)C NPC182368 Nudiposide (2R,3R,4S,5R)-2-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol CHEMBL466738 14521040 UNPD122616 15855 NPC182368 C27H36O12 552.22 -3.5539 3.11 -0.692 6 6 176.76 19 4 39 1 InChI=1S/C27H36O12/c1-34-17-7-13(8-18(35-2)23(17)31)20-15(10-38-27-25(33)22(30)16(29)11-39-27)14(9-28)5-12-6-19(36-3)24(32)26(37-4)21(12)20/h6-8,14-16,20,22,25,27-33H,5,9-11H2,1-4H3/t14-,15-,16-,20+,22+,25-,27-/m1/s1 GWDZRGQRNHELQM-NHJKQUFYSA-N OC[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)c1cc(OC)c(c(c1)OC)O)OC)O NPC292730 Nyasol 4-[(1Z,3R)-3-(4-hydroxyphenyl)penta-1,4-dienyl]phenol CHEMBL451713 6915833 ZINC000014439508 NPC292730 C17H16O2 252.12 0.1238 3.11 5.63 0 2 40.46 6 2 19 1 InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m1/s1 VEAUNWQYYMXIRB-JHAQOBCDSA-N C=C[C@@H](c1ccc(cc1)O)/C=C\c1ccc(cc1)O NPC213896 Nymphaeol A (2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL223256 639465 ZINC000015122022 29663 NPC213896 C25H28O6 424.19 0.8349 3.55 3.655 1 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1 XCYSQFHYFNWYFP-CEMXSPGASA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O)/CCC=C(C)C NPC67396 Nymphaeol B (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL464364 10387631 UNPD52067 NPC67396 C25H28O6 424.19 0.8349 3.55 3.655 1 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-18-17(9-10-19(27)25(18)30)22-13-21(29)24-20(28)11-16(26)12-23(24)31-22/h5,7,9-12,22,26-28,30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1 ILCMVLORKWIOOH-CEMXSPGASA-N C/C(=C\Cc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)/CCC=C(C)C NPC210459 Nymphaeol C (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL455860 10323393 ZINC000014615810 NPC210459 C30H36O6 492.25 2.7123 4.1 5.125 1 4 107.22 17 3 36 1 InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-12-21-20(13-14-23(31)29(21)34)26-16-25(33)28-27(36-26)15-24(32)22(30(28)35)11-9-18(3)4/h7,9-10,13-15,26,31-32,34-35H,6,8,11-12,16H2,1-5H3/b19-10+/t26-/m0/s1 SZHDIKOQLFZADP-XBPZWBIKSA-N C/C(=C\Cc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)/CCC=C(C)C NPC38438 Nyssoside CHEMBL517610 10413264 ZINC000038803626 NPC38438 C22H18O13 490.07 -2.7439 2.45 -0.528 7 4 179.67 9 6 35 0 InChI=1S/C22H18O13/c1-29-16-9(32-22-15(26)14(25)13(24)10(4-23)33-22)3-7-11-12-6(20(27)34-18(11)16)2-8-17(31-5-30-8)19(12)35-21(7)28/h2-3,10,13-15,22-26H,4-5H2,1H3/t10-,13-,14+,15-,22-/m1/s1 MSBCRZZTWJVLJV-CGWYSGAGSA-N OC[C@H]1O[C@@H](Oc2cc3c(=O)oc4c5c3c(c2OC)oc(=O)c5cc2c4OCO2)[C@@H]([C@H]([C@@H]1O)O)O NPC294941 O,O'-Dimethylcaffeic Acid (E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid CHEMBL320295 717531 ZINC000000116202 40891 NPC294941 C11H12O4 208.07 0.0177 2.23 1.75 2 1 55.76 7 1 15 0 InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ HJBWJAPEBGSQPR-GQCTYLIASA-N COc1cc(/C=C/C(=O)O)ccc1OC NPC113989 O-Acetylursolic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL410525 6475119 ZINC000017434116 33471 NPC113989 C32H50O4 498.37 1.8629 4.54 9.694 4 1 63.6 12 5 36 1 InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26+,29+,30-,31-,32+/m1/s1 PHFUCJXOLZAQNH-OTMOLZNZSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C NPC63646 Obaberine CHEMBL464525 100231 ZINC000030726940 NPC63646 C38H42N2O6 622.3 0.274 4.76 6.098 2 0 61.86 10 6 46 1 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1 FBCXFKWMGIWMJQ-IHLOFXLRSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)OC)C NPC263265 Obacunone CHEMBL404140 119041 ZINC000004097789 NPC263265 C26H30O7 454.2 0.7128 3.55 2.69 6 0 95.34 6 6 33 0 InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1 MAYJEFRPIKEYBL-OASIGRBWSA-N O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C NPC181796 Obamegine CHEMBL452895 441064 ZINC000030725991 25257 NPC181796 C36H38N2O6 594.27 -0.543 4.54 5.06 2 2 83.86 8 6 44 1 InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28+/m0/s1 XGEAUXVPBXUBKN-WUFINQPMSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(c(c2)Oc2ccc(C3)cc2)O)C)cc(c1O)OC)C NPC157284 Oblongifolin C CHEMBL443681 NA ZINC000150354210 NPC157284 C43H58O6 670.42 6.0246 5.53 11.482 4 3 111.9 27 3 49 2 InChI=1S/C43H58O6/c1-27(2)13-11-15-31(9)16-18-33-26-42(23-20-29(5)6)38(47)36(37(46)32-17-19-34(44)35(45)25-32)39(48)43(40(42)49,24-21-30(7)8)41(33,10)22-12-14-28(3)4/h13-14,16-17,19-21,25,33,44-45,47H,11-12,15,18,22-24,26H2,1-10H3/b31-16+/t33-,41+,42+,43-/m1/s1 XIKKSUTXFFVDEF-SSVAQFLFSA-N CC(=CCC[C@@]1(C)[C@H](C/C=C(/CCC=C(C)C)\C)C[C@@]2(C(=O)[C@@]1(CC=C(C)C)C(=O)C(=C2O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)C NPC470377 Oblongifolin F CHEMBL2021469 70691854 NPC470377 C40H52O6 628.38 5.5228 5.2 10.097 3 2 100.9 22 4 46 1 InChI=1S/C40H52O6/c1-23(2)13-12-14-26(7)15-16-31-37(8,9)39(19-17-24(3)4)34(44)32-33(43)27-21-28(41)29(42)22-30(27)46-35(32)40(36(39)45,38(31,10)11)20-18-25(5)6/h13,15,17-18,21-22,31,41-42H,12,14,16,19-20H2,1-11H3/b26-15+/t31-,39-,40+/m0/s1 WWPQYNXDJNETLD-IGFUPLTNSA-N C/C(=C\C[C@H]1C(C)(C)[C@@]2(CC=C(C)C)C(=O)c3c([C@@](C1(C)C)(C2=O)CC=C(C)C)oc1c(c3=O)cc(c(c1)O)O)/CCC=C(C)C NPC470374 Oblongifolin G CHEMBL2021461 70685499 NPC470374 C40H52O6 628.38 5.5228 5.2 10.097 3 2 100.9 22 4 46 1 InChI=1S/C40H52O6/c1-23(2)13-12-14-26(7)15-16-31-37(8,9)39(19-17-24(3)4)34(44)32-33(43)27-21-28(41)29(42)22-30(27)46-35(32)40(36(39)45,38(31,10)11)20-18-25(5)6/h13,15,17-18,21-22,31,41-42H,12,14,16,19-20H2,1-11H3/b26-15+/t31-,39+,40-/m1/s1 WWPQYNXDJNETLD-XAEJDRSRSA-N C/C(=C\C[C@@H]1C(C)(C)[C@@]2(CC=C(C)C)C(=O)c3c([C@@](C1(C)C)(C2=O)CC=C(C)C)oc1c(c3=O)cc(c(c1)O)O)/CCC=C(C)C NPC471829 Oblongifolin J (1R,3S,5R,7S,8S)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-enyl)-8-(2-oxopropyl)adamantane-2,4,9-trione CHEMBL3236489 86302537 NPC471829 C32H38O5 502.27 2.5379 4.43 6.643 5 0 85.35 15 1 37 1 InChI=1S/C32H38O5/c1-19(2)13-15-30-18-24-23(17-21(5)33)32(27(30)36,25(34)22-11-9-8-10-12-22)28(37)31(26(30)35,29(24,6)7)16-14-20(3)4/h8-14,23-24H,15-18H2,1-7H3/t23-,24-,30-,31+,32+/m0/s1 VFDSADAZGWKTDR-FURYIGOFSA-N CC(=CC[C@@]12C[C@H]3[C@@H]([C@](C1=O)(C(=O)c1ccccc1)C(=O)[C@@](C2=O)(C3(C)C)CC=C(C)C)CC(=O)C)C NPC36490 Obovatal (E)-3-[3,4-dihydroxy-5-(4-prop-2-enylphenoxy)phenyl]prop-2-enal CHEMBL242530 6439677 UNPD151535 NPC36490 C18H16O4 296.1 0.1227 3 4.416 1 2 66.76 8 2 22 0 InChI=1S/C18H16O4/c1-2-4-13-6-8-15(9-7-13)22-17-12-14(5-3-10-19)11-16(20)18(17)21/h2-3,5-12,20-21H,1,4H2/b5-3+ KGHJODCHEIEYBP-HWKANZROSA-N C=CCc1ccc(cc1)Oc1cc(/C=C/C=O)cc(c1O)O NPC228972 Obovatol 5-prop-2-enyl-3-(3-prop-2-enylphenoxy)benzene-1,2-diol CHEMBL551850 45270574 ZINC000043059310 15879 NPC228972 C18H18O3 282.13 0.9827 3.11 5.588 0 2 49.69 8 2 21 1 InChI=1S/C18H18O3/c1-3-6-13-8-5-9-15(10-13)21-17-12-14(7-4-2)11-16(19)18(17)20/h3-5,8-12,19-20H,1-2,6-7H2 RVIUPPNYFNZVFG-UHFFFAOYSA-N C=CCc1cccc(c1)Oc1cc(CC=C)cc(c1O)O NPC122792 Obovator 5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol CHEMBL491809 100771 ZINC000001585585 NPC122792 C18H18O3 282.13 0.9827 3.11 5.588 0 2 49.69 8 2 21 1 InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2 OPGPFZQBCIAFLI-UHFFFAOYSA-N C=CCc1ccc(cc1)Oc1cc(CC=C)cc(c1O)O NPC292882 Obtusafuran (2R,3R)-6-methoxy-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-5-ol CHEMBL454468 5314231 UNPD131889 42072 NPC292882 C16H16O3 256.11 -0.5832 2.89 4.024 0 1 38.69 5 3 19 0 InChI=1S/C16H16O3/c1-10-12-8-13(17)15(18-2)9-14(12)19-16(10)11-6-4-3-5-7-11/h3-10,16-17H,1-2H3/t10-,16-/m1/s1 FRERFZXINXYHDY-QLJPJBMISA-N COc1cc2O[C@H]([C@@H](c2cc1O)C)c1ccccc1 NPC49302 Obtusilactone A (3Z,4S)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one CHEMBL490165 6442492 UNPD170142 33457 NPC49302 C19H32O3 308.24 -2.93 3.22 6.94 3 1 46.53 14 1 22 2 InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15-/t18-/m1/s1 FCLYKYQBTSMTJB-RZPKCTKSSA-N CCCCCCCCCCCCC/C=C/1\C(=O)OC(=C)[C@H]1O NPC37543 Obtusin 1,7-dihydroxy-2,3,8-trimethoxy-6-methylanthracene-9,10-dione CHEMBL511524 155380 ZINC000006070308 15899 NPC37543 C18H16O7 344.09 -0.9616 2.67 0.084 2 2 102.29 9 3 25 0 InChI=1S/C18H16O7/c1-7-5-8-12(18(25-4)13(7)19)15(21)11-9(14(8)20)6-10(23-2)17(24-3)16(11)22/h5-6,19,22H,1-4H3 CFLNHFUPWNRWJA-UHFFFAOYSA-N COc1c(OC)cc2c(c1O)C(=O)c1c(C2=O)cc(c(c1OC)O)C NPC112954 Ochnaflavone 2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one CHEMBL187504 5492110 ZINC000028462577 27755 NPC112954 C30H18O10 538.09 -3.4628 3.66 3.189 2 5 162.98 9 6 40 0 InChI=1S/C30H18O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-13,31-35H NNPGECDACGBKDH-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)Oc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O NPC221786 Ochrolifuanine A (2S,3R,12bS)-3-ethyl-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine CHEMBL459625 44559929 15914 NPC221786 C29H36N4 440.29 -2.0406 4.21 5.917 4 3 43.09 4 7 33 1 InChI=1S/C29H36N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,23,26-27,29-32H,2,11-17H2,1H3/t18-,19-,23?,26+,27-,29?/m0/s1 WPRCHZNIQPXBQO-IWOKYBKVSA-N CC[C@H]1CN2CCC3C([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2cccc1)Nc1c3cccc1 NPC474880 Ochrolifuanine E (2S,3R,12bR)-3-ethyl-2-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,7a,12,12a,12b-decahydroindolo[2,3-a]quinolizine CHEMBL486025 44559859 NPC474880 C29H36N4 440.29 -2.0406 4.21 5.917 4 3 43.09 4 7 33 1 InChI=1S/C29H36N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,23,26-27,29-32H,2,11-17H2,1H3/t18-,19-,23?,26-,27+,29?/m0/s1 WPRCHZNIQPXBQO-QTZZMGCWSA-N CC[C@H]1CN2CCC3C([C@H]2C[C@@H]1C[C@@H]1NCCc2c1[nH]c1c2cccc1)Nc1c3cccc1 NPC149090 Ocoteine CHEMBL443099 52499 ZINC000001819986 NPC149090 C21H23NO5 369.16 -0.0634 3.11 1.72 1 0 49.39 7 5 27 0 InChI=1S/C21H23NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h8-9,14H,5-7,10H2,1-4H3/t14-/m0/s1 XEZKWYLHAOYOCL-AWEZNQCLSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c2OCOc2c(c3CCN1C)OC NPC246679 O-Coumaric Acid (E)-3-(2-hydroxyphenyl)prop-2-enoic acid CHEMBL52564 637540 UNPD115871 33403 NPC246679 C9H8O3 164.05 -0.339 2.12 1.886 2 2 57.53 4 1 12 0 InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ PMOWTIHVNWZYFI-AATRIKPKSA-N OC(=O)/C=C/c1ccccc1O NPC88325 Oct-1-Ene oct-1-ene CHEMBL1376677 8125 UNPD165398 15971 NPC88325 C8H16 112.13 -0.1376 2.34 4.526 0 0 0 6 0 8 0 InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3 KWKAKUADMBZCLK-UHFFFAOYSA-N CCCCCCC=C NPC203124 Octadecyl 1-(3',4'-Dihydroxyphenyl)Propenate octadecyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL471797 5320237 ZINC000044418163 NPC203124 C27H44O4 432.32 -5.1957 3.99 10.778 2 2 66.76 23 1 31 2 InChI=1S/C27H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)21-19-24-18-20-25(28)26(29)23-24/h18-21,23,28-29H,2-17,22H2,1H3/b21-19+ QYVZEPLDLPYECM-XUTLUUPISA-N CCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)O)O NPC473779 Octahydroxanthochymol CHEMBL451601 NPC473779 C38H58O6 610.42 1.8339 4.98 13.027 4 3 111.9 27 3 44 2 InChI=1S/C38H58O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h14,16,19,22-25,27-28,39-40,42H,11-13,15,17-18,20-21H2,1-10H3/t27-,28+,37+,38-/m1/s1 WBWTVOZROFWACX-AKAMJVKKSA-N CC(CC[C@@]12C(=O)C(=C([C@](C1=O)(C[C@H](C(C)C)CCC(C)C)C[C@@H](C2(C)C)CCC(C)C)O)C(=O)c1ccc(c(c1)O)O)C NPC268826 Octanedioate octanedioic acid CHEMBL1162491 10457;22494956 UNPD12255 NPC268826 C8H14O4 174.09 -1.562 1.9 1.144 4 2 74.6 9 0 12 0 InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) TYFQFVWCELRYAO-UHFFFAOYSA-N OC(=O)CCCCCCC(=O)O NPC301696 Octanoic Acid octanoic acid CHEMBL324846 379 UNPD194225 40321 NPC301696 C8H16O2 144.12 -1.5937 2.12 3.018 2 1 37.3 8 0 10 0 InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) WWZKQHOCKIZLMA-UHFFFAOYSA-N CCCCCCCC(=O)O NPC163556 Octanol octan-1-ol CHEMBL26215 957 UNPD190143 36341 NPC163556 C8H18O 130.14 -2.1254 2.23 3.127 1 1 20.23 8 0 9 0 InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 KBPLFHHGFOOTCA-UHFFFAOYSA-N CCCCCCCCO NPC475214 Octa-O-Acetylhyperoside [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate CHEMBL501162 14283880 NPC475214 C37H36O20 800.18 -1.8593 3.33 3.85 15 0 255.16 28 4 57 2 InChI=1S/C37H36O20/c1-15(38)47-14-29-33(52-20(6)43)35(53-21(7)44)36(54-22(8)45)37(56-29)57-34-31(46)30-27(51-19(5)42)12-24(48-16(2)39)13-28(30)55-32(34)23-9-10-25(49-17(3)40)26(11-23)50-18(4)41/h9-13,29,33,35-37H,14H2,1-8H3/t29-,33+,35+,36-,37+/m1/s1 TVRPKUGAMSRLJH-CHLLVNLZSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(OC(=O)C)cc(c3)OC(=O)C)c2ccc(c(c2)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C NPC72977 Octisalate 2-ethylhexyl 2-hydroxybenzoate CHEMBL1329203 8364 NPC72977 C15H22O3 250.16 -1.3517 2.78 5.939 2 1 46.53 11 1 18 1 InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3 FMRHJJZUHUTGKE-UHFFFAOYSA-N CCCCC(COC(=O)c1ccccc1O)CC NPC145638 Octopamine 4-(2-amino-1-hydroxyethyl)phenol CHEMBL53929 4581 NPC145638 C8H11NO2 153.08 -1.7093 2.01 0.074 2 3 66.48 5 1 11 0 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2 QHGUCRYDKWKLMG-UHFFFAOYSA-N NCC(c1ccc(cc1)O)O NPC51698 O-Demethyldemethoxycurcumin (1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione CHEMBL1083516 25055438 ZINC000049033161 NPC51698 C19H16O5 324.1 -1.1515 3 3.412 2 3 94.83 9 2 24 0 InChI=1S/C19H16O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-11,20,23-24H,12H2/b8-3+,9-4+ YZCBFQDXCIWDOS-BQYBEJQRSA-N O=C(CC(=O)/C=C/c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O NPC283117 O-Demethylmurrayanine 1-hydroxy-9H-carbazole-3-carbaldehyde CHEMBL479681 611174 ZINC000014445228 NPC283117 C13H9NO2 211.06 -1.0731 2.56 2.984 2 2 53.09 2 3 16 0 InChI=1S/C13H9NO2/c15-7-8-5-10-9-3-1-2-4-11(9)14-13(10)12(16)6-8/h1-7,14,16H OYSFFQUIYNEZKX-UHFFFAOYSA-N O=Cc1cc(O)c2c(c1)c1ccccc1[nH]2 NPC181209 Odoratin 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxychromen-4-one CHEMBL469824 13965473 ZINC000014759160 23877 NPC181209 C17H14O6 314.08 -1.6909 2.67 1.587 1 2 85.22 7 3 23 0 InChI=1S/C17H14O6/c1-21-14-4-3-9(5-12(14)18)11-8-23-15-7-13(19)16(22-2)6-10(15)17(11)20/h3-8,18-19H,1-2H3 BYNYZQQDQIQLSO-UHFFFAOYSA-N COc1ccc(cc1O)c1coc2c(c1=O)cc(c(c2)O)OC NPC130898 Odorine (2S)-2-methyl-N-[(2R)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]butanamide CHEMBL521297 23242585 ZINC000014617009 15992 NPC130898 C18H24N2O2 300.18 -1.2845 3 5.615 4 1 52.9 9 2 22 1 InChI=1S/C18H24N2O2/c1-3-14(2)18(22)19-16-10-7-13-20(16)17(21)12-11-15-8-5-4-6-9-15/h4-6,8-9,11-12,14,16H,3,7,10,13H2,1-2H3,(H,19,22)/b12-11+/t14-,16+/m0/s1 KZAOEMMZRGEBST-IXVOVUJJSA-N CC[C@@H](C(=N[C@H]1CCCN1C(=O)/C=C/c1ccccc1)O)C NPC71053 Oenanthotoxin (2E,8E,10E,14R)-heptadeca-2,8,10-trien-4,6-diyne-1,14-diol CHEMBL550225 44138996 UNPD54998 NPC71053 C17H22O2 258.16 1.0677 3.11 4.003 2 2 40.46 10 0 19 0 InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+/t17-/m1/s1 UPXPHJXYZGEBCW-SRFVWEJJSA-N CCC[C@H](CC/C=C/C=C/C#CC#C/C=C/CO)O NPC277867 Oenin (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL403236 443652 UNPD42042 NPC277867 C23H24O12 494.14 -3.6917 2.67 -1.149 6 8 178.53 15 4 35 1 InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1 PXUQTDZNOHRWLI-OXUVVOBNSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC61967 Ohchinin Acetate CHEMBL1774399 52952322 ZINC000072133963 NPC61967 C38H44O9 644.3 0.6422 4.65 6.311 8 0 110.5 16 7 47 1 InChI=1S/C38H44O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(41)42-6)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)46-26/h7-15,19,25-29,33-35H,16-18,20H2,1-6H3/b13-12+/t25-,26-,27-,28-,29+,33-,34+,35-,36-,37+,38-/m1/s1 JYFHWXOCTSBEPC-CUNMOGCISA-N COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C NPC182427 Ohchnolide B CHEMBL451858 21581584 UNPD169682 NPC182427 C35H44O10 624.29 1.6054 4.21 3.545 9 0 127.57 16 6 45 0 InChI=1S/C35H44O10/c1-9-17(2)32(39)45-31-29-30-33(6,16-41-29)25(42-19(4)36)14-26(43-20(5)37)34(30,7)24-13-27(38)44-23-12-22(21-10-11-40-15-21)18(3)28(23)35(24,31)8/h9-11,15,22-26,29-31H,12-14,16H2,1-8H3/b17-9+/t22-,23+,24-,25-,26+,29-,30+,31-,33-,34+,35-/m1/s1 CSXRQWINVNDPIA-ISDWWLKNSA-N C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C2)c1ccoc1)(C)[C@H](C[C@H]3OC(=O)C)OC(=O)C)C)\C NPC184326 Ohioensin A CHEMBL403093 442531 ZINC000004098448 16009 NPC184326 C23H16O5 372.1 -1.883 3.44 2.494 1 3 86.99 3 6 28 0 InChI=1S/C23H16O5/c24-10-5-6-12-14(7-10)23-20-13(11-3-1-2-4-18(11)28-23)8-15(25)21-17(27)9-16(26)19(12)22(20)21/h1-7,9,13,20,23-24,26-27H,8H2/t13-,20+,23+/m1/s1 DBGJQYIYUBGFLT-GQIHDASDSA-N Oc1ccc2c(c1)[C@@H]1Oc3ccccc3[C@@H]3[C@H]1c1c2c(O)cc(c1C(=O)C3)O NPC18380 Ohioensin C CHEMBL465069 11740841 UNPD108370 16011 NPC18380 C24H18O5 386.12 -1.4745 3.55 3.013 1 2 75.99 4 6 29 0 InChI=1S/C24H18O5/c1-28-18-10-16(27)21-15(26)9-13-11-5-2-3-8-17(11)29-24-12-6-4-7-14(25)19(12)22(18)23(21)20(13)24/h2-8,10,13,20,24-25,27H,9H2,1H3/t13-,20+,24+/m1/s1 ZVFNSNHXUYAPTP-VVTWNTARSA-N COc1cc(O)c2c3c1c1c(O)cccc1[C@H]1[C@H]3[C@H](CC2=O)c2c(O1)cccc2 NPC137232 Ohioensin F CHEMBL403094 25033124 UNPD51900 NPC137232 C23H16O6 388.09 -2.5939 3.33 1.584 2 4 107.22 4 6 29 0 InChI=1S/C23H16O6/c24-10-5-6-11-12(7-10)22-21-20-18(11)14(25)8-15(26)19(20)16(27)9-23(21,28)13-3-1-2-4-17(13)29-22/h1-8,21-22,24-26,28H,9H2/t21-,22-,23-/m0/s1 CJDAIJHZTKDLTJ-VABKMULXSA-N Oc1ccc2c(c1)[C@@H]1Oc3ccccc3[C@@]3([C@H]1c1c2c(O)cc(c1C(=O)C3)O)O NPC290160 Ohioensin G CHEMBL403411 25033201 UNPD190751 NPC290160 C23H16O6 388.09 -2.5352 3.33 2.159 2 4 107.22 4 6 29 0 InChI=1S/C23H16O6/c24-11-6-3-5-10-15(11)17-12(25)8-13(26)18-19(17)20-16(21(27)22(18)28)9-4-1-2-7-14(9)29-23(10)20/h1-8,16,20-21,23-27H/t16-,20+,21-,23+/m1/s1 JFOHOILWNMBZGW-QSABTFIQSA-N Oc1cc(O)c2c3c1C(=O)[C@H](O)[C@H]1[C@@H]3[C@H](c3c2c(O)ccc3)Oc2c1cccc2 NPC34070 Okanin (E)-3-(3,4-dihydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one CHEMBL222557 5281294 ZINC000004097756 16014 NPC34070 C15H12O6 288.06 -2.2042 2.45 1.914 1 5 118.22 8 2 21 0 InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+ GSBNFGRTUCCBTK-DAFODLJHSA-N Oc1ccc(cc1O)/C=C/C(=O)c1ccc(c(c1O)O)O NPC219170 Oldhamactam CHEMBL412823 44422603 UNPD17600 35613 NPC219170 C18H15NO5 325.1 -0.6973 2.78 1.926 2 2 80.51 8 4 24 0 InChI=1S/C18H15NO5/c1-22-15-12-8-5-4-6-11(20)9(8)7-10-13(12)14(18(21)19-10)16(23-2)17(15)24-3/h4-7,20H,1-3H3,(H,19,21) XPAJKJNXGTXSLZ-UHFFFAOYSA-N COc1c(OC)c(OC)c2c3c1c1cccc(c1cc3N=C2O)O NPC44363 Olealdehyde (Z)-octadec-9-enal CHEMBL486980 5364492 UNPD145376 NPC44363 C18H34O 266.26 -2.2953 3.33 8.606 1 0 17.07 16 0 19 2 InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9- ZENZJGDPWWLORF-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC=O NPC188341 Oleamide (Z)-octadec-9-enamide CHEMBL15927 5283387 UNPD56520 33227 NPC188341 C18H35NO 281.27 -2.1845 3.22 8.598 2 2 44.08 17 0 20 2 InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- FATBGEAMYMYZAF-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=N)O NPC95594 Oleanoaldehyde (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbaldehyde CHEMBL465571 14423521 UNPD114428 NPC95594 C30H48O2 440.37 1.5312 4.54 9.368 2 1 37.3 9 5 32 1 InChI=1S/C30H48O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-25,32H,9-17H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 VLFUANNVMXKBPF-ZAPOICBTSA-N O=C[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C NPC251263 Oleanolic Acid 3-O-{O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranoside} (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL448368 11766614 UNPD214017 NPC251263 C53H86O21 1058.57 -3.8471 4.98 3.421 21 12 333.67 31 9 74 3 InChI=1S/C53H86O21/c1-23-32(57)41(73-44-38(63)36(61)40(28(21-55)70-44)72-43-37(62)35(60)34(59)27(20-54)69-43)39(64)45(68-23)74-42-33(58)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,47(65)66)18-16-51(24,52)7/h9,23,25-46,54-64H,10-22H2,1-8H3,(H,65,66)/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1 VDRZQZWUCOHKED-BXROMGGZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC54636 Oleanolic Acid 3-O-{O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-O-Beta-D-Glucopyranosyl-(1->4)-Alpha-L-Arabinopyranoside} (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL524336 10820194 UNPD218228 NPC54636 C59H96O26 1220.62 -5.594 5.09 1.884 26 15 412.82 37 10 85 3 InChI=1S/C59H96O26/c1-24-34(63)46(84-50-43(72)40(69)45(29(22-62)80-50)83-49-42(71)39(68)36(65)28(21-61)79-49)44(73)51(77-24)85-47-37(66)30(81-48-41(70)38(67)35(64)27(20-60)78-48)23-76-52(47)82-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,53(74)75)18-16-57(25,58)7/h9,24,26-52,60-73H,10-23H2,1-8H3,(H,74,75)/t24-,26-,27+,28+,29+,30-,31-,32+,33-,34-,35+,36+,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1 OIIUKDNESXXGGA-JNYGYAQVSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC142415 Oleanolic_Acid (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL168 10494 UNPD12116 39384 NPC142415 C30H48O3 456.36 2.1298 4.43 9.052 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 MIJYXULNPSFWEK-GTOFXWBISA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC267691 Oleanonic Acid (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid CHEMBL470029 12313704 ZINC000013558220 23692 NPC267691 C30H46O3 454.34 2.6995 4.43 8.445 3 1 54.37 9 5 33 1 InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1 FMIMFCRXYXVFTA-FUAOEXFOSA-N OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC(CC1)(C)C)C NPC261831 Oleic Acid (Z)-octadec-9-enoic acid CHEMBL8659 445639 UNPD48939 33079 NPC261831 C18H34O2 282.26 -2.3427 3.22 8.192 2 1 37.3 17 0 20 2 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- ZQPPMHVWECSIRJ-KTKRTIGZSA-N CCCCCCCC/C=C\CCCCCCCC(=O)O NPC99724 Oleracein A (2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid CHEMBL3742286 21574472 UNPD165749 NPC99724 C24H25NO11 503.14 -3.736 2.78 0.438 9 7 197.45 14 4 36 1 InChI=1S/C24H25NO11/c26-10-18-20(30)21(31)22(32)24(36-18)35-17-9-14-12(8-16(17)28)7-15(23(33)34)25(14)19(29)6-3-11-1-4-13(27)5-2-11/h1-6,8-9,15,18,20-22,24,26-28,30-32H,7,10H2,(H,33,34)/b6-3+/t15-,18+,20+,21-,22+,24+/m0/s1 VICXKBPMEPRWFK-GTKZJKJXSA-N OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@H](N3C(=O)/C=C/c2ccc(cc2)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC148124 Oleracein B (2S)-5-hydroxy-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid CHEMBL3740446 21574473 UNPD29344 27970 NPC148124 C25H27NO12 533.15 -3.7878 2.78 -0.217 9 7 206.68 16 4 38 1 InChI=1S/C25H27NO12/c1-36-17-6-11(2-4-15(17)28)3-5-20(30)26-13-9-18(16(29)8-12(13)7-14(26)24(34)35)37-25-23(33)22(32)21(31)19(10-27)38-25/h2-6,8-9,14,19,21-23,25,27-29,31-33H,7,10H2,1H3,(H,34,35)/b5-3+/t14-,19+,21+,22-,23+,25+/m0/s1 HTRBZHHBMJDWGG-CGHSGWKJSA-N OC[C@H]1O[C@@H](Oc2cc3c(cc2O)C[C@H](N3C(=O)/C=C/c2ccc(c(c2)OC)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC26928 Oleracein C (2S)-5-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid CHEMBL3741758 21574474 UNPD11536 16066 NPC26928 C30H35NO16 665.2 -5.4829 2.89 -0.67 14 10 276.6 20 5 47 2 InChI=1S/C30H35NO16/c32-10-19-22(36)24(38)26(40)29(46-19)44-14-4-1-12(2-5-14)3-6-21(35)31-15-9-18(17(34)8-13(15)7-16(31)28(42)43)45-30-27(41)25(39)23(37)20(11-33)47-30/h1-6,8-9,16,19-20,22-27,29-30,32-34,36-41H,7,10-11H2,(H,42,43)/b6-3+/t16-,19+,20+,22+,23+,24-,25-,26+,27+,29+,30+/m0/s1 FDKIQKZQSBQELL-DBIVONCISA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)N2[C@@H](Cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC248903 Oleracein D (2S)-5-hydroxy-1-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid CHEMBL3739685 21574475 UNPD67577 29357 NPC248903 C31H37NO17 695.21 -5.5347 2.89 -1.325 14 10 285.83 22 5 49 3 InChI=1S/C31H37NO17/c1-45-19-6-12(2-4-17(19)46-30-27(41)25(39)23(37)20(10-33)48-30)3-5-22(36)32-14-9-18(16(35)8-13(14)7-15(32)29(43)44)47-31-28(42)26(40)24(38)21(11-34)49-31/h2-6,8-9,15,20-21,23-28,30-31,33-35,37-42H,7,10-11H2,1H3,(H,43,44)/b5-3+/t15-,20+,21+,23+,24+,25-,26-,27+,28+,30+,31+/m0/s1 GRIGERORCOQKIJ-PYCQGYPLSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)N2[C@@H](Cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c3)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC296643 Oleuropein methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate CHEMBL1911053 5281544 ZINC000004098348 NPC296643 C25H32O13 540.18 -2.5956 2.78 0.18 11 6 201.67 19 3 38 3 InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1 RFWGABANNQMHMZ-ZCHJGGQASA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OCCc2ccc(c(c2)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC19980 Olibergin A 5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)chromen-4-one CHEMBL250269 5324507 ZINC000014645898 33258 NPC19980 C17H14O7 330.07 -2.1512 2.56 0.624 1 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-13-6-11(19)14(23-2)5-9(13)10-7-24-15-4-8(18)3-12(20)16(15)17(10)21/h3-7,18-20H,1-2H3 GQGAUUMVOCWEFW-UHFFFAOYSA-N COc1cc(O)c(cc1c1coc2c(c1=O)c(O)cc(c2)O)OC NPC81474 Oliganthin A CHEMBL2013054 UNPD206751 NPC81474 C28H30O7 478.2 2.3178 3.77 5.541 4 3 113.29 13 4 35 1 InChI=1S/C28H30O7/c1-14(2)7-11-28(12-8-15(3)4)20-22(30)19-18(34-25(20)23(31)24(32)26(28)33)13-17-16(21(19)29)9-10-27(5,6)35-17/h7-10,13,29,31-32H,11-12H2,1-6H3 PBHSSDRLJOYTHW-UHFFFAOYSA-N CC(=CCC1(CC=C(C)C)C(=O)C(=C(c2c1c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C)O)O)C NPC470352 Oliganthin B 5,9-dihydroxy-2,2-dimethyl-7,7,9-tris(3-methylbut-2-enyl)pyrano[3,2-b]xanthene-6,8,10-trione CHEMBL2013055 57345552 NPC470352 C33H38O7 546.26 3.5858 4.32 5.567 4 2 110.13 16 4 40 1 InChI=1S/C33H38O7/c1-18(2)9-14-32(15-10-19(3)4)25-27(35)24-23(17-22-21(26(24)34)12-13-31(7,8)40-22)39-28(25)29(36)33(38,30(32)37)16-11-20(5)6/h9-13,17,34,38H,14-16H2,1-8H3 JSDUZPVYJLXUCC-UHFFFAOYSA-N CC(=CCC1(O)C(=O)c2oc3cc4OC(C)(C)C=Cc4c(c3c(=O)c2C(C1=O)(CC=C(C)C)CC=C(C)C)O)C NPC470353 Oliganthin C 3,6,8-trihydroxy-1,1,3,7-tetrakis(3-methylbut-2-enyl)xanthene-2,4,9-trione CHEMBL2013056 57345553 NPC470353 C33H40O7 548.28 4.0951 4.32 5.637 4 3 121.13 19 3 40 1 InChI=1S/C33H40O7/c1-18(2)9-10-22-23(34)17-24-25(27(22)35)28(36)26-29(40-24)30(37)33(39,16-13-21(7)8)31(38)32(26,14-11-19(3)4)15-12-20(5)6/h9,11-13,17,34-35,39H,10,14-16H2,1-8H3 YESGPFGMANPCDL-UHFFFAOYSA-N CC(=CCC1(CC=C(C)C)c2c(=O)c3c(oc2C(=O)C(C1=O)(O)CC=C(C)C)cc(c(c3O)CC=C(C)C)O)C NPC470354 Oliganthin D 5,9-dihydroxy-2,2-dimethyl-7,7-bis(3-methylbut-2-enyl)-9-(2-oxopropyl)pyrano[3,2-b]xanthene-6,8,10-trione CHEMBL2013057 57345561 NPC470354 C31H34O8 534.23 1.7481 3.99 4.231 5 2 127.2 15 4 39 0 InChI=1S/C31H34O8/c1-16(2)8-12-30(13-9-17(3)4)23-25(34)22-21(14-20-19(24(22)33)10-11-29(6,7)39-20)38-26(23)27(35)31(37,28(30)36)15-18(5)32/h8-11,14,33,37H,12-13,15H2,1-7H3 VDCUEILRTFTERJ-UHFFFAOYSA-N CC(=O)CC1(O)C(=O)c2oc3cc4OC(C)(C)C=Cc4c(c3c(=O)c2C(C1=O)(CC=C(C)C)CC=C(C)C)O NPC44773 Olivacine 1,5-dimethyl-6H-pyrido[4,3-b]carbazole CHEMBL306472 5281407 ZINC000006069236 16075 NPC44773 C17H14N2 246.12 0.6611 3.11 4.112 2 1 28.68 2 4 19 0 InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3 ZIXGXMMUKPLXBB-UHFFFAOYSA-N Cc1nccc2c1cc1c3ccccc3[nH]c1c2C NPC126284 Oliveroline CHEMBL221034 12444634 UNPD54935 NPC126284 C18H17NO3 295.12 -0.4811 3 2.655 2 1 41.93 2 5 22 0 InChI=1S/C18H17NO3/c1-19-7-6-10-8-13-18(22-9-21-13)15-11-4-2-3-5-12(11)17(20)16(19)14(10)15/h2-5,8,16-17,20H,6-7,9H2,1H3/t16-,17-/m0/s1 NVMGTUCOAQKLLO-IRXDYDNUSA-N CN1CCc2c3[C@H]1[C@@H](O)c1ccccc1c3c1c(c2)OCO1 NPC129417 Olivil 4''-O-Beta-D-Glucopyranoside (2S,3R,4S,5S,6R)-2-[4-[[(3R,4S,5R)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL1911056 57395552 UNPD29555 NPC129417 C26H34O12 538.21 -4.1428 3 0.107 8 7 187.76 18 4 38 1 InChI=1S/C26H34O12/c1-34-18-8-14(4-5-16(18)29)24-15(10-27)26(33,12-36-24)9-13-3-6-17(19(7-13)35-2)37-25-23(32)22(31)21(30)20(11-28)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20+,21+,22-,23+,24-,25+,26-/m0/s1 SXGSYHDLSPXCMU-QMFIMPQNSA-N OC[C@H]1[C@@H](OC[C@@]1(O)Cc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O NPC6854 Olvanil (Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]octadec-9-enamide CHEMBL76903 5311093 UNPD208050 NPC6854 C26H43NO3 417.32 -2.9092 3.88 9.268 2 2 62.05 22 1 30 2 InChI=1S/C26H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(29)27-22-23-19-20-24(28)25(21-23)30-2/h10-11,19-21,28H,3-9,12-18,22H2,1-2H3,(H,27,29)/b11-10- OPZKBPQVWDSATI-KHPPLWFESA-N CCCCCCCC/C=C\CCCCCCCC(=NCc1ccc(c(c1)OC)O)O NPC200740 Ombuine 3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychromen-4-one CHEMBL75589 5320287 ZINC000001645590 16082 NPC200740 C17H14O7 330.07 -1.9842 2.56 1.99 2 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,18-19,21H,1-2H3 BWORNNDZQGOKBY-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)OC NPC190457 Omega-Hydroxyemodin 1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione CHEMBL290932 361512 ZINC000005812872 3765 NPC190457 C15H10O6 286.05 -2.3572 2.45 -0.679 3 4 115.06 5 3 21 0 InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2 YQHZABGPIPECSQ-UHFFFAOYSA-N OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O NPC216816 O-Methylpsychotrine (2R,3R,11bS)-2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine CHEMBL471812 65033 ZINC000015150973 NPC216816 C29H38N2O4 478.28 -0.5867 3.99 4.003 2 0 52.52 12 5 35 0 InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,25H,6-12,17H2,1-5H3/t18-,21-,25-/m0/s1 FBRKYRSUSJWLHH-HMHJJOSWSA-N CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC NPC31849 Omphamurin 8-[(2S)-2-hydroxy-3-methylbut-3-enyl]-5,7-dimethoxychromen-2-one CHEMBL3426683 157112 UNPD192883 NPC31849 C16H18O5 290.12 0.872 2.67 1.514 2 1 64.99 9 2 21 0 InChI=1S/C16H18O5/c1-9(2)12(17)7-11-14(20-4)8-13(19-3)10-5-6-15(18)21-16(10)11/h5-6,8,12,17H,1,7H2,2-4H3/t12-/m0/s1 NUABNGXDPYIGQM-LBPRGKRZSA-N COc1cc(OC)c2c(c1C[C@@H](C(=C)C)O)oc(=O)cc2 NPC45165 Ononin 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL465980 442813 ZINC000001081322 37009 NPC45165 C22H22O9 430.13 -2.9257 2.89 1.886 6 4 134.91 10 4 31 0 InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 MGJLSBDCWOSMHL-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC158756 Onopordopicrin [(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate CHEMBL522604 6440861 16109 NPC158756 C19H24O6 348.16 1.1041 2.89 0.573 6 2 93.06 8 2 25 0 InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5-,14-8+/t15-,16+,17+/m0/s1 NOZAJYKZMCFNFG-DGKKXOEVSA-N OC/C/1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C\CC1)/C)OC(=O)C(=C)CO NPC215445 O-Phenylhydroxylamine O-phenylhydroxylamine CHEMBL1213940 2794249 1060 NPC215445 C6H7NO 109.05 -0.7496 1.9 1.534 0 1 35.25 2 1 8 0 InChI=1S/C6H7NO/c7-8-6-4-2-1-3-5-6/h1-5H,7H2 UOKZUTXLHRTLFH-UHFFFAOYSA-N NOc1ccccc1 NPC161676 Ophiopogonin C CHEMBL395415 11061578 ZINC000253638169 24455 NPC161676 C39H62O12 722.42 -2.7167 4.43 4.099 12 6 176.76 16 8 51 2 InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-34(32(44)30(42)27(16-40)49-36)50-35-33(45)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1 HDXIQHTUNGFJIC-FOAHKCLGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC72699 Oplopandiol (Z,3S,8S)-heptadec-9-en-4,6-diyne-3,8-diol CHEMBL463219 6474833 UNPD95226 NPC72699 C17H26O2 262.19 -0.7426 3.11 4.977 2 2 40.46 12 0 19 0 InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h10,14,16-19H,3-9H2,1-2H3/b14-10-/t16-,17-/m0/s1 CGMZKZLQZWZKJO-RCQSYPNMSA-N CCCCCCC/C=C\[C@@H](C#CC#C[C@H](CC)O)O NPC8597 Oploxyne A (1R,6S)-1-[(2R,3S)-3-heptyloxiran-2-yl]octa-2,4-diyne-1,6-diol CHEMBL1098421 46832812 UNPD14054 NPC8597 C17H26O3 278.19 -2.0089 3 4.067 3 2 52.99 12 1 20 0 InChI=1S/C17H26O3/c1-3-5-6-7-8-13-16-17(20-16)15(19)12-10-9-11-14(18)4-2/h14-19H,3-8,13H2,1-2H3/t14-,15+,16-,17+/m0/s1 SNQQXKPWASLFFZ-VVLHAWIVSA-N CCCCCCC[C@@H]1O[C@@H]1[C@@H](C#CC#C[C@H](CC)O)O NPC200592 Orbiculin A CHEMBL500894 10627032 UNPD139740 16152 NPC200592 C33H38O9 578.25 0.2196 4.1 8.292 9 0 114.43 16 5 42 1 InChI=1S/C33H38O9/c1-19-17-25(38-20(2)34)28(39-21(3)35)32(6)26(40-29(36)22-13-9-7-10-14-22)18-24-27(33(19,32)42-31(24,4)5)41-30(37)23-15-11-8-12-16-23/h7-16,19,24-28H,17-18H2,1-6H3/t19-,24-,25+,26+,27-,28+,32-,33-/m1/s1 KYEKMLQQOXNBSD-HJJCBLRASA-N CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C NPC476035 Orbiculin C CHEMBL523022 10529708 NPC476035 C29H34O8 510.23 -0.0909 3.77 6.559 7 0 101.27 13 5 37 1 InChI=1S/C29H34O8/c1-17-13-14-22(34-18(2)30)28(5)23(35-26(32)21-12-9-15-33-21)16-20-24(29(17,28)37-27(20,3)4)36-25(31)19-10-7-6-8-11-19/h6-12,15,17,20,22-24H,13-14,16H2,1-5H3/t17-,20-,22+,23+,24-,28+,29-/m1/s1 BQUOVRXMFSONCN-SHTGXHFHSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccco1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C NPC1408 Orbiculin D CHEMBL493857 10649050 ZINC000042877811 16153 NPC1408 C27H32O9 500.2 -0.245 3.44 4.536 7 0 114.41 13 5 36 0 InChI=1S/C27H32O9/c1-15-10-11-20(33-16(2)28)26(5)21(34-23(29)18-8-6-12-31-18)14-17-22(27(15,26)36-25(17,3)4)35-24(30)19-9-7-13-32-19/h6-9,12-13,15,17,20-22H,10-11,14H2,1-5H3/t15-,17-,20+,21+,22-,26+,27-/m1/s1 YYBGZSCZDKPXGD-CLWMZTKQSA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccco1)C[C@H]([C@H]3OC(=O)c1ccco1)C(O2)(C)C)C NPC14499 Orbiculin E CHEMBL500858 10745604 UNPD32178 16154 NPC14499 C31H36O10 568.23 0.0655 3.77 6.269 9 0 127.57 16 5 41 1 InChI=1S/C31H36O10/c1-17-15-23(37-18(2)32)26(38-19(3)33)30(6)24(39-27(34)20-11-8-7-9-12-20)16-21-25(31(17,30)41-29(21,4)5)40-28(35)22-13-10-14-36-22/h7-14,17,21,23-26H,15-16H2,1-6H3/t17-,21-,23+,24+,25-,26+,30-,31-/m1/s1 CEKCSANPFZSVKO-ICWAWGCGSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)C[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccco1)C(O2)(C)C)C NPC88593 Orbiculin F CHEMBL506073 10579736 UNPD179270 16155 NPC88593 C34H36O11 620.23 -0.0985 3.99 6.992 9 0 140.71 16 6 45 2 InChI=1S/C34H36O11/c1-19-17-25(42-30(37)23-13-9-15-39-23)28(41-20(2)35)33(5)26(43-29(36)21-11-7-6-8-12-21)18-22-27(34(19,33)45-32(22,3)4)44-31(38)24-14-10-16-40-24/h6-16,19,22,25-28H,17-18H2,1-5H3/t19-,22-,25+,26+,27-,28+,33-,34-/m1/s1 WTXHOBPQVWOYDA-LEOXFKOJSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccco2)C[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccco1)C(O2)(C)C)C NPC270498 Orbiculin G CHEMBL437152 10675618 UNPD75072 NPC270498 C38H40O9 640.27 0.2097 4.65 11.038 9 0 114.43 16 6 47 2 InChI=1S/C38H40O9/c1-23-21-29(44-33(40)25-15-9-6-10-16-25)32(43-24(2)39)37(5)30(45-34(41)26-17-11-7-12-18-26)22-28-31(38(23,37)47-36(28,3)4)46-35(42)27-19-13-8-14-20-27/h6-20,23,28-32H,21-22H2,1-5H3/t23-,28-,29+,30+,31-,32+,37-,38-/m1/s1 ULAZFRGMLIIKAD-MNRUEBDGSA-N CC(=O)O[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccccc1)C[C@H]([C@H]3OC(=O)c1ccccc1)C(O2)(C)C)C NPC246841 Orbiculin H CHEMBL509844 10984540 ZINC000042851701 16156 NPC246841 C29H34O11 558.21 -0.6322 3.44 4.246 9 0 140.71 16 5 40 0 InChI=1S/C29H34O11/c1-15-11-12-20(36-16(2)30)28(6)24(39-26(33)19-10-8-14-35-19)22(37-17(3)31)21-23(29(15,28)40-27(21,4)5)38-25(32)18-9-7-13-34-18/h7-10,13-15,20-24H,11-12H2,1-6H3/t15-,20+,21-,22-,23-,24+,28+,29-/m1/s1 MSYVANBPYSRLJX-QFRBWOKISA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccco3)[C@]3([C@@]([C@H]1OC(=O)c1ccco1)(C)[C@H](CC[C@H]3C)OC(=O)C)OC2(C)C NPC295295 Orcinol 5-methylbenzene-1,3-diol CHEMBL110059 10436 ZINC000000391826 40449 NPC295295 C7H8O2 124.05 -0.2786 2.01 1.193 0 2 40.46 3 1 9 0 InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 OIPPWFOQEKKFEE-UHFFFAOYSA-N Cc1cc(O)cc(c1)O NPC89860 Oridonin CHEMBL454570 15923208 NPC89860 C20H28O6 364.19 -1.9745 3 0.248 6 4 107.22 6 3 26 0 InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20-/m0/s1 SDHTXBWLVGWJFT-BAFGBBEMSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C NPC124657 Oripavine (4R,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-ol CHEMBL437602 5462306 UNPD17229 NPC124657 C18H19NO3 297.14 -0.3985 3 0.81 2 1 41.93 4 5 22 0 InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 ZKLXUUYLEHCAMF-UUWFMWQGSA-N COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O NPC303374 Orisuaveoline B CHEMBL574332 25157868 UNPD98990 NPC303374 C20H15N3O4 361.11 -1.1078 2.89 2.124 4 1 76.15 2 6 27 0 InChI=1S/C20H15N3O4/c1-25-10-2-3-12-14(6-10)22-19-18-11(4-5-23(19)20(12)24)13-7-16-17(27-9-26-16)8-15(13)21-18/h2-3,6-8,21H,4-5,9H2,1H3 XQLMMQLYXOMQKO-UHFFFAOYSA-N COc1ccc2c(c1)nc1n(c2=O)CCc2c1[nH]c1c2cc2c(c1)OCO2 NPC38065 Orobol 3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL241609 5281801 ZINC000006092209 31929 NPC38065 C15H10O6 286.05 -2.5079 2.45 0.978 1 4 107.22 5 3 21 0 InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H IOYHCQBYQJQBSK-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)O)O NPC206148 Oroidin N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4,5-dibromo-1H-pyrrole-2-carboxamide CHEMBL397591 6312649 UNPD15166 NPC206148 C11H11Br2N5O 386.93 0.0887 1.79 2.897 6 5 92.8 7 2 19 0 InChI=1S/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)/b2-1+ QKJAXHBFQSBDAR-OWOJBTEDSA-N N=c1[nH]cc([nH]1)/C=C/CNC(=O)c1[nH]c(c(c1)Br)Br NPC293183 Oroxylin A 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one CHEMBL183513 5320315 ZINC000005998558 25399 NPC293183 C16H12O5 284.07 -1.476 2.67 2.719 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3 LKOJGSWUMISDOF-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1 NPC262671 Orsellinic Acid 2,4-dihydroxy-6-methylbenzoic acid CHEMBL457583 68072 ZINC000000901157 33509 NPC262671 C8H8O4 168.04 -0.5184 1.9 1.413 2 3 77.76 5 1 12 0 InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12) AMKYESDOVDKZKV-UHFFFAOYSA-N Oc1cc(C)c(c(c1)O)C(=O)O NPC153783 Orsellinic Acid, Ethyl Ester ethyl 2,4-dihydroxy-6-methylbenzoate CHEMBL1601166 75653 ZINC000000160491 40650 NPC153783 C10H12O4 196.07 -0.017 2.12 2.157 2 2 66.76 7 1 14 0 InChI=1S/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3 UQSRXQMIXSZGLA-UHFFFAOYSA-N CCOC(=O)c1c(C)cc(cc1O)O NPC257213 Orthosiphol A [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-2-ethenyl-7,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate CHEMBL508620 15385858 UNPD44317 16210 NPC257213 C38H44O11 676.29 0.253 4.43 7.832 11 2 162.73 19 5 49 3 InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(41)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 HIBFBUSEUDRQMX-OFUWLHILSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O NPC237549 Orthosiphol B [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-6,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate CHEMBL509129 15385859 UNPD81727 16211 NPC237549 C38H44O11 676.29 0.253 4.43 7.832 11 2 162.73 19 5 49 3 InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(41)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 BXKNTIMTKVZYDP-OFUWLHILSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C NPC306799 Orthosiphol D [(2R,4R,4aS,4bR,8aR,10R,10aR)-6,10-diacetyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,8a,9,10-hexahydrophenanthren-4-yl] benzoate CHEMBL448572 44583689 ZINC000044351239 16212 NPC306799 C31H36O9 552.24 0.7128 3.88 5.068 9 1 133.27 15 4 40 1 InChI=1S/C31H36O9/c1-8-29(6)15-20(40-26(35)19-12-10-9-11-13-19)24-30(7)16-21(38-17(2)32)25(34)28(4,5)22(30)14-23(39-18(3)33)31(24,37)27(29)36/h8-13,16,20,22-24,37H,1,14-15H2,2-7H3/t20-,22+,23-,24-,29+,30+,31+/m1/s1 LSZJDNYREMWISO-FHGPSSOVSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C NPC265395 Orthosiphol F [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7-diacetyloxy-5-benzoyloxy-2-ethenyl-10,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate CHEMBL509450 10327179 UNPD59133 16213 NPC265395 C38H44O11 676.29 0.253 4.43 8.261 11 2 162.73 19 5 49 3 InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(41)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(46-21(2)39)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 OTUCGRAKVNACNG-OFUWLHILSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)C NPC242262 Orthosiphol O [(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3,9-diacetyloxy-4-benzoyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl] benzoate CHEMBL500763 10032464 UNPD19198 16222 NPC242262 C38H44O11 676.29 0.253 4.43 7.832 11 2 162.73 19 5 49 3 InChI=1S/C38H44O11/c1-8-36(6)20-25(41)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(48-32(42)23-15-11-9-12-16-23)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 MTXOFPKHBDQARM-OFUWLHILSA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)c1ccccc1 NPC26033 Orthosiphol R [(2S,3S,4S,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-7,10-diacetyloxy-5-benzoyloxy-2-ethenyl-3,6,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate CHEMBL508513 44583688 UNPD64349 16223 NPC26033 C38H44O12 692.28 -0.3201 4.32 6.802 12 3 182.96 20 5 50 3 InChI=1S/C38H44O12/c1-8-36(6)29(42)27(49-32(43)22-15-11-9-12-16-22)28-37(7)24(19-25(47-20(2)39)38(28,46)34(36)45)35(4,5)30(48-21(3)40)26(41)31(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25+,26-,27-,28+,29+,30+,31-,36-,37-,38-/m0/s1 UVLMOXBOUWFDIG-PQEFSWHNSA-N C=C[C@@]1(C)[C@H](O)[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C NPC304876 Orthosiphol T [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6-acetyloxy-5-benzoyloxy-2-ethenyl-7,10,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate CHEMBL510297 11082749 UNPD4896 16224 NPC304876 C36H42O10 634.28 -0.1261 4.32 7.521 10 3 156.66 17 5 46 1 InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(38)36(27,43)32(34)42)33(3,4)28(39)26(44-20(2)37)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1 JSXWPPDJFPNHQS-KXWDHPLKSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O NPC158333 Orthosiphol X [(2S,3S,4R,4aS,4bS,5R,7R,8aR,9R,10aS)-3-acetyloxy-4-benzoyloxy-7-ethenyl-5,8a,9-trihydroxy-1,1,4a,7-tetramethyl-8-oxo-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl] benzoate CHEMBL445290 10054823 UNPD31630 16228 NPC158333 C36H42O10 634.28 -0.1261 4.32 7.521 10 3 156.66 17 5 46 1 InChI=1S/C36H42O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(39)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(44-20(2)37)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1 ADVJBOBFOAHJLA-KXWDHPLKSA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](C1=O)(O)[C@H](O)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)c1ccccc1 NPC198539 Orthosiphol Y [(4aR,4bS,5R,7R,8aR,9R,10aR)-3-acetyloxy-7-ethenyl-5,8a-dihydroxy-1,1,4a,7-tetramethyl-2,8-dioxo-4b,5,6,9,10,10a-hexahydrophenanthren-9-yl] acetate CHEMBL523730 11144807 ZINC000038300250 16229 NPC198539 C24H32O8 448.21 0.3436 3.22 1.582 8 2 127.2 13 3 32 0 InChI=1S/C24H32O8/c1-8-22(6)10-14(27)18-23(7)11-15(31-12(2)25)19(28)21(4,5)16(23)9-17(32-13(3)26)24(18,30)20(22)29/h8,11,14,16-18,27,30H,1,9-10H2,2-7H3/t14-,16+,17-,18-,22+,23+,24+/m1/s1 HPYXDZBUORPUPP-FBZJSPOMSA-N C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)C=C(OC(=O)C)C(=O)C1(C)C NPC77719 Orthosiphonone A [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-3,9-diacetyloxy-4-benzoyloxy-7-ethenyl-8a-hydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate CHEMBL447412 10439492 UNPD50447 16231 NPC77719 C38H42O11 674.27 0.3619 4.43 7.419 11 1 159.57 18 5 49 3 InChI=1S/C38H42O11/c1-8-36(6)20-25(41)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(48-32(42)23-15-11-9-12-16-23)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,26-31,45H,1,19-20H2,2-7H3/t26-,27+,28-,29+,30+,31-,36-,37-,38-/m0/s1 VGFQEWWZGREADO-WFHOPHNXSA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)OC(=O)c1ccccc1 NPC112523 Orthosiphonone D [(2S,3S,4R,4aS,4bR,7R,8aR,9R,10aS)-9-acetyloxy-4-benzoyloxy-7-ethenyl-3,8a-dihydroxy-1,1,4a,7-tetramethyl-5,8-dioxo-2,3,4,4b,6,9,10,10a-octahydrophenanthren-2-yl] benzoate CHEMBL505211 10258500 UNPD62009 16233 NPC112523 C36H40O10 632.26 -0.0172 4.32 6.679 10 2 153.5 16 5 46 1 InChI=1S/C36H40O10/c1-7-34(5)19-23(38)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(45-30(40)21-14-10-8-11-15-21)26(39)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,24-29,39,43H,1,18-19H2,2-6H3/t24-,25+,26-,27+,28+,29-,34-,35-,36-/m0/s1 RNHZJCFJGXQTMF-OBSWDRTESA-N C=C[C@@]1(C)CC(=O)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)c1ccccc1 NPC201731 Osajin 5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one CHEMBL238188 95168 ZINC000000538127 NPC201731 C25H24O5 404.16 1.1979 3.66 4.382 1 2 75.99 9 4 30 0 InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3 DCTLJGWMHPGCOS-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C NPC469895 Oseltamivir ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate CHEMBL1229 65028 NPC469895 C16H28N2O4 312.2 -1.1666 2.56 1.536 6 2 94.14 14 1 22 0 InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 VSZGPKBBMSAYNT-RRFJBIMHSA-N CCOC(=O)C1=C[C@H]([C@@H]([C@H](C1)N)N=C(O)C)OC(CC)CC NPC244495 Osthenol 7-hydroxy-8-(3-methylbut-2-enyl)chromen-2-one CHEMBL350475 5320318 ZINC000001618130 16246 NPC244495 C14H14O3 230.09 1.6871 2.67 3.002 1 1 46.53 5 2 17 0 InChI=1S/C14H14O3/c1-9(2)3-6-11-12(15)7-4-10-5-8-13(16)17-14(10)11/h3-5,7-8,15H,6H2,1-2H3 RAKJVIPCCGXHHS-UHFFFAOYSA-N CC(=CCc1c(O)ccc2c1oc(=O)cc2)C NPC96286 Osthole 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one CHEMBL52229 10228 ZINC000000000566 23133 NPC96286 C15H16O3 244.11 2.0956 2.78 3.521 1 0 35.53 6 2 18 0 InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3 MBRLOUHOWLUMFF-UHFFFAOYSA-N COc1ccc2c(c1CC=C(C)C)oc(=O)cc2 NPC243688 Ostruthin 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxychromen-2-one CHEMBL1812645 5281420 ZINC000001531449 NPC243688 C19H22O3 298.16 2.9193 3.22 4.824 1 1 46.53 9 2 22 0 InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-8-15-11-16-9-10-19(21)22-18(16)12-17(15)20/h5,7,9-12,20H,4,6,8H2,1-3H3/b14-7+ INBMTJJPUABOQJ-VGOFMYFVSA-N C/C(=C\Cc1cc2ccc(=O)oc2cc1O)/CCC=C(C)C NPC83287 Ouabain 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL222863 439501 UNPD124046 34668 NPC83287 C29H44O12 584.28 -4.1486 3.33 -0.808 12 8 206.6 14 6 41 2 InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 LPMXVESGRSUGHW-HBYQJFLCSA-N OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC47398 Ouratea-Catechin (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL485460 176920 UNPD113541 NPC47398 C16H16O7 320.09 -2.5458 2.45 -0.467 1 5 119.61 8 3 23 0 InChI=1S/C16H16O7/c1-22-16-11(19)2-7(3-12(16)20)15-13(21)6-9-10(18)4-8(17)5-14(9)23-15/h2-5,13,15,17-21H,6H2,1H3/t13-,15-/m1/s1 ITDYPNOEEHONAH-UKRRQHHQSA-N COc1c(O)cc(cc1O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O NPC236176 Ovalicin (3S,4R,5S)-4-hydroxy-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one CHEMBL562231 10957430 UNPD174216 NPC236176 C16H24O5 296.16 0.407 2.67 0.362 5 1 71.59 9 3 21 0 InChI=1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12-,13-,14+,15+,16+/m1/s1 NESRXFGQJARQNM-OWYFMNJBSA-N CO[C@@H]1C(=O)CC[C@@]2([C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C)CO2 NPC123360 Ovatodiolide CHEMBL470287 6451060 ZINC000033985666 16269 NPC123360 C20H24O4 328.17 2.7218 3.22 3.309 4 0 52.6 2 3 24 0 InChI=1S/C20H24O4/c1-12-5-4-6-15-11-16(23-20(15)22)9-13(2)10-18-17(8-7-12)14(3)19(21)24-18/h5,10-11,16-18H,3-4,6-9H2,1-2H3/b12-5+,13-10+/t16-,17-,18+/m1/s1 KTYZKXFERQUCPX-XGKXUXTPSA-N C/C/1=C\CCC2=C[C@H](OC2=O)C/C(=C/[C@H]2[C@H](CC1)C(=C)C(=O)O2)/C NPC114586 Oxaldehyde oxaldehyde CHEMBL1606435 7860 ZINC000008437750 8848 NPC114586 C2H2O2 58.01 0.7362 1.46 -0.526 2 0 34.14 1 0 4 0 InChI=1S/C2H2O2/c3-1-2-4/h1-2H LEQAOMBKQFMDFZ-UHFFFAOYSA-N O=CC=O NPC264756 Oxalicumone A dimethyl (2S,4R)-2,4-dihydroxy-2-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]pentanedioate CHEMBL3263079 90676613 UNPD210561 NPC264756 C19H20O9S 424.08 -0.4367 2.45 0.068 7 3 164.89 13 3 29 0 InChI=1S/C19H20O9S/c1-8-4-10(20)14-12(5-8)28-17-9(15(14)22)6-13(29-17)19(25,18(24)27-3)7-11(21)16(23)26-2/h4-5,11,13,20-21,25H,6-7H2,1-3H3/t11-,13+,19-/m1/s1 ICIIHDQGIKEFTE-RGIROJJOSA-N COC(=O)[C@]([C@H]1Sc2c(C1)c(=O)c1c(o2)cc(cc1O)C)(C[C@H](C(=O)OC)O)O NPC34910 Oxalicumone D (2R,4S)-2,4-dihydroxy-4-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]-5-methoxy-5-oxopentanoic acid CHEMBL3263077 90676612 UNPD215651 NPC34910 C18H18O9S 410.07 -0.6877 2.34 -0.253 7 4 175.89 12 3 28 0 InChI=1S/C18H18O9S/c1-7-3-9(19)13-11(4-7)27-16-8(14(13)21)5-12(28-16)18(25,17(24)26-2)6-10(20)15(22)23/h3-4,10,12,19-20,25H,5-6H2,1-2H3,(H,22,23)/t10-,12+,18-/m1/s1 ROHDJYQMXQAIJT-GDAOTKPNSA-N COC(=O)[C@]([C@H]1Sc2c(C1)c(=O)c1c(o2)cc(cc1O)C)(C[C@H](C(=O)O)O)O NPC284918 Oxalicumone E dimethyl (2S)-2-hydroxy-2-[(2S)-5-hydroxy-7-methyl-4-oxo-2,3-dihydrothieno[2,3-b]chromen-2-yl]butanedioate CHEMBL3263078 86294773 UNPD228271 NPC284918 C18H18O8S 394.07 -0.0401 2.45 0.474 6 2 144.66 11 3 27 0 InChI=1S/C18H18O8S/c1-8-4-10(19)14-11(5-8)26-16-9(15(14)21)6-12(27-16)18(23,17(22)25-3)7-13(20)24-2/h4-5,12,19,23H,6-7H2,1-3H3/t12-,18+/m0/s1 MFZYMIIJIRJVLM-KPZWWZAWSA-N COC(=O)[C@]([C@H]1Sc2c(C1)c(=O)c1c(o2)cc(cc1O)C)(CC(=O)OC)O NPC99700 Oxan-2-One oxan-2-one CHEMBL452383 10953 UNPD64807 NPC99700 C5H8O2 100.05 -0.6207 1.79 0.577 2 0 26.3 0 1 7 0 InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2 OZJPLYNZGCXSJM-UHFFFAOYSA-N O=C1CCCCO1 NPC291502 Oxane-2,3,4,5-Tetrol oxane-2,3,4,5-tetrol CHEMBL14343 229 NPC291502 C5H10O5 150.05 -2.0027 1.46 -1.454 5 4 90.15 4 1 10 0 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 SRBFZHDQGSBBOR-UHFFFAOYSA-N OC1COC(C(C1O)O)O NPC213 Oxedrine 4-[1-hydroxy-2-(methylamino)ethyl]phenol CHEMBL33720 7172 NPC213 C9H13NO2 167.09 -1.2775 2.12 0.464 2 3 52.49 6 1 12 0 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3 YRCWQPVGYLYSOX-UHFFFAOYSA-N CNCC(c1ccc(cc1)O)O NPC178681 Oxindole 1,3-dihydroindol-2-one CHEMBL40823 321710 UNPD192050 NPC178681 C8H7NO 133.05 -0.0468 2.12 2.149 2 1 32.59 1 2 10 0 InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) JYGFTBXVXVMTGB-UHFFFAOYSA-N OC1=Nc2c(C1)cccc2 NPC51329 Oxiran-2-Ylmethyl 2-Methylprop-2-Enoate oxiran-2-ylmethyl 2-methylprop-2-enoate CHEMBL1333073 7837 33621 NPC51329 C7H10O3 142.06 0.8815 1.9 0.351 3 0 38.83 5 1 10 0 InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3 VOZRXNHHFUQHIL-UHFFFAOYSA-N CC(=C)C(=O)OCC1CO1 NPC183537 Oxocalycinine CHEMBL441882 UNPD76816 NPC183537 C18H11NO5 321.06 -1.0786 2.78 1.235 2 1 77.88 3 5 24 0 InChI=1S/C18H11NO5/c1-22-9-5-10-14(11(20)6-9)15-13-8(2-3-19-16(13)17(10)21)4-12-18(15)24-7-23-12/h2-6,20H,7H2,1H3 COUOXHXNZGNBKD-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c3c2c2OCOc2cc3ccn1 NPC124313 Oxodiscoguattine CHEMBL390615 16126692 UNPD154115 35596 NPC124313 C19H13NO5 335.08 -0.6701 2.89 1.754 2 0 66.88 4 5 25 0 InChI=1S/C19H13NO5/c1-22-10-6-11-15(12(7-10)23-2)16-14-9(3-4-20-17(14)18(11)21)5-13-19(16)25-8-24-13/h3-7H,8H2,1-2H3 UMPOYLHHDRUHOO-UHFFFAOYSA-N COc1cc(OC)cc2c1c1c3OCOc3cc3c1c(C2=O)ncc3 NPC24019 Oxoglaucine CHEMBL470881 97662 UNPD132362 16328 NPC24019 C20H17NO5 351.11 -0.471 3 1.827 2 0 66.88 8 4 26 0 InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3 ZYKCETVKVRJFGD-UHFFFAOYSA-N COc1cc2c(cc1OC)C(=O)c1c3c2c(OC)c(OC)cc3ccn1 NPC283626 Oxolane-2,5-Dione oxolane-2,5-dione CHEMBL1370164 7922 MOL007518 NPC283626 C4H4O3 100.02 -0.145 1.57 -0.439 3 0 43.37 0 1 7 0 InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2 RINCXYDBBGOEEQ-UHFFFAOYSA-N O=C1CCC(=O)O1 NPC90875 Oxopurpureine CHEMBL456295 284998 ZINC000001726301 16403 NPC90875 C21H19NO6 381.12 -0.5228 3 1.383 2 0 76.11 10 4 28 0 InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3 AZTLZBDEFBJZQG-UHFFFAOYSA-N COc1cc2c(cc1OC)C(=O)c1c3c2c(OC)c(OC)c(c3ccn1)OC NPC66909 Oxycodone (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one CHEMBL656 5284603 NPC66909 C18H21NO4 315.15 -1.0567 2.89 0.516 3 1 59 4 5 23 0 InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 BRUQQQPBMZOVGD-XFKAJCMBSA-N COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CCC1=O)C NPC476146 Oxygambogic Acid CHEMBL540663 45267154 NPC476146 C39H46O9 658.31 2.8073 4.76 3.145 6 3 139.59 20 4 48 0 InChI=1S/C39H46O9/c1-21(2)11-12-25-31-24(14-17-37(8,46-31)16-10-9-15-35(4,5)45)29(40)28-30(41)26-19-23-20-27-36(6,7)48-38(33(23)42,18-13-22(3)34(43)44)39(26,27)47-32(25)28/h9,11,13-15,17,19,23,27,40,45H,10,12,16,18,20H2,1-8H3,(H,43,44)/b15-9+,22-13-/t23-,27+,37?,38+,39-/m1/s1 DXSGQRROBDYCSJ-YVMJPLCQSA-N CC(=CCc1c2OC(C)(CC/C=C/C(O)(C)C)C=Cc2c(c2c1O[C@]13C(=C[C@@H]4C[C@H]1C(O[C@@]3(C/C=C(\C(=O)O)/C)C4=O)(C)C)C2=O)O)C NPC238023 O-Xylene 1,2-xylene CHEMBL45005 7237 ZINC000000968282 40369 NPC238023 C8H10 106.08 1.284 2.34 4.708 0 0 0 2 1 8 0 InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 CTQNGGLPUBDAKN-UHFFFAOYSA-N Cc1ccccc1C NPC239270 Oxypeucedanin Hydrate 4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one CHEMBL454060 17536 ZINC000000477938 16447 NPC239270 C16H16O6 304.09 -0.4035 2.56 1.186 3 2 89.13 8 3 22 0 InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1 PEWFWDOPJISUOK-CYBMUJFWSA-N O=c1ccc2c(o1)cc1c(c2OC[C@H](C(O)(C)C)O)cco1 NPC110150 Oxyphyllenodiol A (4S,5S,6R)-5,6-dihydroxy-6-methyl-4-propan-2-yl-2,3,4,5,7,8-hexahydronaphthalen-1-one CHEMBL304564 10082923 ZINC000026293293 16451 NPC110150 C14H22O3 238.16 0.1434 2.67 1.426 3 2 57.53 6 2 17 0 InChI=1S/C14H22O3/c1-8(2)9-4-5-11(15)10-6-7-14(3,17)13(16)12(9)10/h8-9,13,16-17H,4-7H2,1-3H3/t9-,13-,14+/m0/s1 SZSSWPDHIZIMCT-QCZZGDTMSA-N CC([C@@H]1CCC(=O)C2=C1[C@H](O)[C@](CC2)(C)O)C NPC169941 Oxyphyllenone A (4aR,7R,8R)-7,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one CHEMBL71537 10262534 ZINC000026280943 16453 NPC169941 C12H18O3 210.13 -0.7709 2.45 0.167 3 2 57.53 4 2 15 0 InChI=1S/C12H18O3/c1-11-5-3-8(13)7-9(11)12(2,15)10(14)4-6-11/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12-/m1/s1 ORLGUEREMYIFNG-GRYCIOLGSA-N O=C1CC[C@@]2(C(=C1)[C@@](C)(O)[C@@H](CC2)O)C NPC81615 Oxyphyllol A (1R,4aR,7R)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-ol CHEMBL510319 637451 ZINC000015207216 16455 NPC81615 C15H24O 220.18 1.7063 3 3.528 1 1 20.23 5 2 16 0 InChI=1S/C15H24O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h10,12,16H,1,5-9H2,2-4H3/t12-,14-,15-/m1/s1 NZGMCTHRDPVWIP-BPLDGKMQSA-N CC(=C)[C@@H]1CC[C@@]2(C(=C1)[C@](C)(O)CCC2)C NPC314940 Oxyquinoline quinolin-8-ol CHEMBL310555 1923 NPC314940 C9H7NO 145.05 -0.4603 2.23 1.854 1 1 33.12 1 2 11 0 InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H MCJGNVYPOGVAJF-UHFFFAOYSA-N Oc1cccc2c1nccc2 NPC292452 Oxyresveratrol 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol CHEMBL43065 5281717 ZINC000000899161 33207 NPC292452 C14H12O4 244.07 -1.3734 2.56 2.051 0 4 80.92 6 2 18 0 InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+ PDHAOJSHSJQANO-OWOJBTEDSA-N Oc1ccc(c(c1)O)/C=C/c1cc(O)cc(c1)O NPC38952 Pachyphyllone CHEMBL491878 44566415 UNPD188962 NPC38952 C20H28O3 316.2 0.6245 3.33 4.575 3 1 46.53 6 4 23 0 InChI=1S/C20H28O3/c1-12(2)13-10-20-9-6-14-18(3,4)7-5-8-19(14,11-23-20)17(20)16(22)15(13)21/h10,12,14,22H,5-9,11H2,1-4H3/t14-,19+,20+/m0/s1 UXYAZXBEJDOGCG-VHKYSDTDSA-N OC1=C2[C@]3(C=C(C1=O)C(C)C)CC[C@@H]1[C@@]2(CCCC1(C)C)CO3 NPC78326 Pachypodol 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one CHEMBL165180 5281677 ZINC000005998752 16487 NPC78326 C18H16O7 344.09 -1.9197 2.67 1.882 2 2 94.45 9 3 25 0 InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3 KQFUXLQBMQGNRT-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)O NPC72455 Pachyrrizine 6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one CHEMBL479689 101277 ZINC000001597393 25383 NPC72455 C19H12O6 336.06 -0.3275 2.89 3.023 1 0 67.13 3 5 25 0 InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3 PENSQRMNZZWMGV-UHFFFAOYSA-N COc1cc2OCOc2cc1c1cc2cc3ccoc3cc2oc1=O NPC204233 Pachysandiol A (2R,3R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicene-2,3-diol CHEMBL516539 21596127 ZINC000042877873 16492 NPC204233 C30H52O2 444.4 2.2637 4.54 12.214 2 2 40.46 10 5 32 1 InChI=1S/C30H52O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+,26+,27+,28+,29+,30-/m0/s1 OFLPXEYYLDOAPP-WXQDRBBESA-N O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]1O)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C NPC34811 Pachystermine A (3R)-1-[(3S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one CHEMBL2087207 22296920 UNPD127468 NPC34811 C29H48N2O2 456.37 0.4365 4.21 6.71 4 0 40.62 11 5 33 1 InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-25H,8-16H2,1-7H3/t18-,19-,20-,21+,22-,23-,24-,25-,28+,29+/m0/s1 MHFGHEARXPBTQH-RYPSFVHFSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2=O)N1C[C@H](C1=O)C(C)C)C)C NPC292819 Pachystermine B (3R)-1-[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one CHEMBL2087206 70695310 UNPD95087 NPC292819 C29H50N2O2 458.39 0.1349 4.21 6.857 4 1 43.78 12 5 33 1 InChI=1S/C29H50N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h17-26,32H,8-16H2,1-7H3/t18-,19-,20-,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1 AENZWKGHCPXWBZ-APKZJJHSSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)N1C[C@H](C1=O)C(C)C)C)C NPC208553 Paclitaxel CHEMBL428647 36314 ZINC000096006020 NPC208553 C47H51NO14 853.33 -1.6232 4.98 6.636 15 4 224.78 24 7 62 3 InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 RCINICONZNJXQF-MZXODVADSA-N CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(c1ccccc1)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C NPC329692 Pacovatinin A (4Z)-4-[2-[(3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one CHEMBL1288185 52946130 NPC329692 C20H30O3 318.22 1.3081 3.33 4.511 3 1 46.53 6 3 23 0 InChI=1S/C20H30O3/c1-13-15(7-6-14-10-18(22)23-12-14)20(4)9-5-8-19(2,3)17(20)11-16(13)21/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6-/t15?,16-,17-,20+/m0/s1 PNIXSRYDZHWMFH-VTLCFXCSSA-N O=C1OC/C(=C\CC2C(=C)[C@@H](O)C[C@@H]3[C@]2(C)CCCC3(C)C)/C1 NPC77493 Paeoniflorigenone CHEMBL1077668 133475 NPC77493 C17H18O6 318.11 -0.9654 2.67 2.159 6 1 82.06 6 4 23 0 InChI=1S/C17H18O6/c1-16-8-13(18)11-7-17(16,20)23-15(22-16)12(11)9-21-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12+,15-,16+,17-/m0/s1 BANPEMKDTXIFRE-GMKCAIKYSA-N O=C(c1ccccc1)OC[C@H]1[C@H]2O[C@]3([C@@](O2)(C[C@@H]1C(=O)C3)O)C NPC303429 Paeoniflorin CHEMBL1078549 46882877 NPC303429 C23H28O11 480.16 -3.3912 2.78 1.22 11 5 164.37 13 5 34 1 InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13+,14-,15+,16-,18+,19-,20+,21+,22-,23-/m1/s1 YKRGDOXKVOZESV-QYDSDWLYSA-N OC[C@H]1O[C@@H](O[C@]23C[C@H]4[C@@]3(COC(=O)c3ccccc3)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O NPC186098 Paeonol 1-(2-hydroxy-4-methoxyphenyl)ethanone CHEMBL1079227 11092 ZINC000000001906 40466 NPC186098 C9H10O3 166.06 -0.766 2.12 1.32 1 1 46.53 5 1 12 0 InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 UILPJVPSNHJFIK-UHFFFAOYSA-N COc1ccc(c(c1)O)C(=O)C NPC23253 Paeonoside 1-[2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]ethanone CHEMBL1079882 46883331 ZINC000038321842 NPC23253 C20H28O12 460.16 -3.9216 2.34 -1.554 10 6 184.6 16 3 32 1 InChI=1S/C20H28O12/c1-9(22)11-4-3-10(28-2)5-12(11)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1 IRLNKOAURQPXIQ-LTRJMQNCSA-N COc1ccc(c(c1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)C NPC321478 Paeonoside Decaacetate [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate CHEMBL1774170 52952637 NPC321478 C47H50O26 1030.26 -2.3877 3.77 3.898 22 0 326.22 37 5 73 2 InChI=1S/C47H50O26/c1-19(48)59-17-34-39(63-23(5)52)42(65-25(7)54)44(67-27(9)56)46(71-34)69-31-15-32(62-22(4)51)36-33(16-31)70-38(29-11-13-30(14-12-29)61-21(3)50)41(37(36)58)73-47-45(68-28(10)57)43(66-26(8)55)40(64-24(6)53)35(72-47)18-60-20(2)49/h11-16,34-35,39-40,42-47H,17-18H2,1-10H3/t34-,35-,39-,40-,42+,43+,44-,45-,46-,47+/m1/s1 NLVNWKWBXDAKIC-GHNQEIAISA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(=O)C)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)c2ccc(cc2)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C NPC280725 Palbinone (3S,5R,8R,9R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-15,16-dione CHEMBL575924 9841735 ZINC000005497028 16528 NPC280725 C22H30O4 358.21 0.8294 3.44 4.827 4 2 74.6 7 4 26 0 InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21+,22-/m0/s1 KIAKLFLISZCITK-PPAUHQMUSA-N O=C1C(=C2[C@](C1=O)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1C=C2)(C)CC[C@@H](C3(C)C)O)O NPC97578 Pallidol (4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol CHEMBL480462 484757 UNPD114099 NPC97578 C28H22O6 454.14 -3.0266 3.88 4.262 0 6 121.38 8 6 34 1 InChI=1S/C28H22O6/c29-15-5-1-13(2-6-15)23-25-19(9-17(31)11-21(25)33)28-24(14-3-7-16(30)8-4-14)26-20(27(23)28)10-18(32)12-22(26)34/h1-12,23-24,27-34H/t23-,24-,27+,28+/m1/s1 YNVJOQCPHWKWSO-ZBVBGGFBSA-N Oc1cc(O)c2c(c1)[C@@H]1[C@H]([C@@H]2c2ccc(cc2)O)c2c([C@H]1c1ccc(cc1)O)c(O)cc(c2)O NPC36229 Palmatine Chloride 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;chloride CHEMBL274189 73442 40644 NPC36229 C21H22NO4.ClH 352.15 -1.3839 3.22 2.969 0 0 40.8 8 4 26 0 InChI=1S/C21H22NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1 RLQYRXCUPVKSAW-UHFFFAOYSA-M COc1cc2CC[n+]3c(c2cc1OC)cc1c(c3)c(OC)c(cc1)OC.[Cl-] NPC31557 Palmitamide hexadecanamide CHEMBL32605 69421 UNPD146161 33526 NPC31557 C16H33NO 255.26 -3.7395 3 7.976 2 2 44.08 16 0 18 2 InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) HSEMFIZWXHQJAE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=N)O NPC216630 Palmitic Acid hexadecanoic acid CHEMBL82293 985 UNPD142046 37341 NPC216630 C16H32O2 256.24 -3.8977 3 7.57 2 1 37.3 16 0 18 2 InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) IPCSVZSSVZVIGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)O NPC16452 Palmitine 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium CHEMBL206106 19009 ZINC000000608233 37361 NPC16452 C21H22NO4 352.15 -1.3839 3.22 2.969 0 0 40.8 8 4 26 0 InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 QUCQEUCGKKTEBI-UHFFFAOYSA-N COc1cc2CC[n+]3c(c2cc1OC)cc1c(c3)c(OC)c(cc1)OC NPC36061 Palmitoleic Acid (Z)-hexadec-9-enoic acid CHEMBL453509 445638 UNPD144994 39592 NPC36061 C16H30O2 254.22 -1.7667 3 7.054 2 1 37.3 15 0 18 2 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- SECPZKHBENQXJG-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCC(=O)O NPC282454 Panaxadiol (3S,5R,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol CHEMBL491655 73498 ZINC000026893090 NPC282454 C30H52O3 460.39 1.591 4.43 8.084 3 2 49.69 11 5 33 1 InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1 PVLHOJXLNBFHDX-XHJPDDKBSA-N O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@@]1(C)CCCC(O1)(C)C)C)C)(C)C)O NPC115343 Pancratistatin (1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one CHEMBL419335 441597 ZINC000004097654 NPC115343 C14H15NO8 325.08 -3.356 2.01 -1.48 6 6 152.2 6 4 23 1 InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1 VREZDOWOLGNDPW-ALTGWBOUSA-N O[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H]([C@@H]1O)N=C(c1c2cc2OCOc2c1O)O NPC126534 Panduratin A (2,6-dihydroxy-4-methoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone CHEMBL379110 6483648 ZINC000034086800 NPC126534 C26H30O4 406.21 1.1457 3.88 7.522 1 2 66.76 12 3 30 1 InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3/t20-,21+,24-/m1/s1 LYDZCXVWCFJAKQ-ZFGGDYGUSA-N COc1cc(O)c(c(c1)O)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C NPC225049 Panepophenanthrine CHEMBL2046774 10432257 UNPD68958 NPC225049 C22H28O8 420.18 -1.5975 3 -2.019 8 4 132.28 10 6 30 0 InChI=1S/C22H28O8/c1-19(2,26)5-6-21-9-7-8-10(13(24)16-15(28-16)12(8)23)11(21)14(25)17-18(29-17)22(21,27)30-20(9,3)4/h5-7,9-11,13-18,24-27H,1-4H3/b6-5+/t9-,10-,11-,13-,14-,15-,16+,17+,18+,21-,22+/m1/s1 WQBRQZUREPTGLI-ODDMXWQNSA-N O[C@H]1[C@@H]2O[C@@H]2[C@]2([C@]3([C@@H]1[C@@H]1[C@@H](O)[C@@H]4O[C@@H]4C(=O)C1=C[C@@H]3C(O2)(C)C)/C=C/C(O)(C)C)O NPC61779 P-Anisic Acid 4-methoxybenzoic acid CHEMBL21932 7478 UNPD163358 33589 NPC61779 C8H8O3 152.05 -0.2916 2.01 1.589 2 1 46.53 4 1 11 0 InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) ZEYHEAKUIGZSGI-UHFFFAOYSA-N COc1ccc(cc1)C(=O)O NPC326283 Panthenol 2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide CHEMBL1371937 4678 NPC326283 C9H19NO4 205.13 -1.1828 1.9 -0.816 5 4 93.28 12 0 14 0 InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14) SNPLKNRPJHDVJA-UHFFFAOYSA-N OCCCN=C(C(C(CO)(C)C)O)O NPC195268 Papaverine 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline CHEMBL19224 4680 ZINC000000056555 NPC195268 C20H21NO4 339.15 0.114 3.11 3.363 1 0 49.81 10 3 25 0 InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 XQYZDYMELSJDRZ-UHFFFAOYSA-N COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC NPC133140 Papaverine Hydrochloride 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;hydron;chloride CHEMBL98123 657373;5351522;6084;53399235 NPC133140 C20H21NO4.ClH 339.15 0.114 3.11 3.363 1 0 49.81 10 3 25 0 InChI=1S/C20H21NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-8,10-12H,9H2,1-4H3;1H UOTMYNBWXDUBNX-UHFFFAOYSA-N COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC.Cl NPC29883 Paraben 4-oxoniobenzoate CHEMBL441343 3702506;135 UNPD28717 NPC29883 C7H6O3 138.03 -0.7001 1.9 1.07 2 2 57.53 3 1 10 0 InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) FJKROLUGYXJWQN-UHFFFAOYSA-N Oc1ccc(cc1)C(=O)O NPC82337 Para-Menth-3-Ene-1,2,8-Triol (1S,2R)-4-(2-hydroxypropan-2-yl)-1-methylcyclohex-3-ene-1,2-diol CHEMBL2011541 57404439 UNPD207275 NPC82337 C10H18O3 186.13 -0.0924 2.23 0.134 3 3 60.69 7 1 13 0 InChI=1S/C10H18O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h6,8,11-13H,4-5H2,1-3H3/t8-,10+/m1/s1 CYSRURFSGZEJNU-SCZZXKLOSA-N O[C@@H]1C=C(CC[C@]1(C)O)C(O)(C)C NPC97811 Para-Methoxyamphetamine 1-(4-methoxyphenyl)propan-2-amine CHEMBL278663 31721 NPC97811 C10H15NO 165.12 -0.7384 2.34 2.083 1 1 35.25 6 1 12 0 InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3 NEGYEDYHPHMHGK-UHFFFAOYSA-N COc1ccc(cc1)CC(N)C NPC233256 Paravallarine CHEMBL1801972 442980 ZINC000004098878 16647 NPC233256 C22H33NO2 343.25 -0.2365 3.55 4.212 3 1 38.33 4 5 25 0 InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15-,16+,17+,18-,19-,21-,22-/m0/s1 RSFPISDAJMWREU-CDFICMNGSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](OC2=O)C)C1)C NPC47936 Paraxanthine 1,7-dimethyl-3H-purine-2,6-dione CHEMBL1158 4687 UNPD169899 NPC47936 C7H8N4O2 180.06 0.0198 1.57 -0.503 6 1 70.72 3 2 13 0 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N Cn1c(O)nc2c(c1=O)n(C)cn2 NPC247037 Parisaponin I CHEMBL611117 46877361 NPC247037 C50H82O22 1034.53 -6.4663 4.54 0.25 22 13 346.06 33 9 72 3 InChI=1S/C50H82O22/c1-20(19-64-44-39(60)37(58)34(55)29(16-51)67-44)8-13-50(63)21(2)32-28(72-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(71-45-40(61)36(57)33(54)22(3)65-45)41(62)42(31(18-53)69-47)70-46-38(59)35(56)30(17-52)68-46/h6,20-22,24-47,51-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25?,26?,27?,28?,29-,30+,31-,32?,33+,34-,35+,36-,37+,38-,39-,40-,41-,42?,43-,44-,45+,46+,47-,48+,49+,50?/m1/s1 FAFUWLJMHOPRJO-WASAKHJBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3[C@H](C)C(O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@@H](C1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC254255 Parisyunnanoside A CHEMBL2071192 70693124 UNPD17559 NPC254255 C50H82O23 1050.52 -7.1772 4.43 -1.082 23 14 366.29 34 9 73 3 InChI=1S/C50H82O23/c1-20(19-65-43-38(60)36(58)33(55)28(16-51)68-43)8-13-49(63)22(3)50(64)31(73-49)15-27-25-7-6-23-14-24(9-11-47(23,4)26(25)10-12-48(27,50)5)67-46-42(72-44-39(61)35(57)32(54)21(2)66-44)40(62)41(30(18-53)70-46)71-45-37(59)34(56)29(17-52)69-45/h6,20-22,24-46,51-64H,7-19H2,1-5H3/t20-,21+,22-,24+,25-,26+,27+,28-,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,42-,43-,44+,45+,46-,47+,48+,49-,50-/m1/s1 CQNNQPUOZZFKAB-VAOSOQNMSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC226699 Paroxypropione 1-(4-hydroxyphenyl)propan-1-one CHEMBL312311 6271 ZINC000000001890 36255 NPC226699 C9H10O2 150.07 -0.638 2.23 1.588 1 1 37.3 4 1 11 0 InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 RARSHUDCJQSEFJ-UHFFFAOYSA-N CCC(=O)c1ccc(cc1)O NPC167219 Parthenin (3aS,6S,6aS,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione CHEMBL401149 442288 ZINC000003917773 16662 NPC167219 C15H18O4 262.12 0.3332 2.67 0.423 4 1 63.6 3 3 19 0 InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1 LLQCRTZROWMVOL-JISBIHODSA-N O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)C=C1)O)C NPC50362 Parthenolide CHEMBL540445 6473881 ZINC000030726283 25371 NPC50362 C15H20O3 248.14 1.7578 2.78 2.449 3 0 38.83 2 3 18 0 InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1 KTEXNACQROZXEV-SLXBATTESA-N C/C/1=C\CC[C@@]2(C)O[C@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2 NPC165201 Paspaline CHEMBL2408947 115028 UNPD142377 NPC165201 C28H39NO2 421.3 0.2193 4.21 6.909 3 2 45.25 7 6 31 1 InChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1 WLAIEIMDXUAGPY-HSECPPETSA-N CC([C@@H]1CC[C@@]2([C@@H](O1)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C)C)(O)C NPC114550 Patentiflorin A 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one CHEMBL458904 11785812 UNPD4547 NPC114550 C27H26O11 526.15 -2.193 3.22 1.612 6 3 142.37 11 6 38 0 InChI=1S/C27H26O11/c1-11-22(28)23(29)24(30)27(37-11)38-25-14-8-18(33-3)17(32-2)7-13(14)20(21-15(25)9-34-26(21)31)12-4-5-16-19(6-12)36-10-35-16/h4-8,11,22-24,27-30H,9-10H2,1-3H3/t11-,22-,23+,24-,27+/m1/s1 NLWUWPJUIJTHAN-ZWQUELFCSA-N COc1cc2c(O[C@@H]3O[C@H](C)[C@H]([C@@H]([C@H]3O)O)O)c3COC(=O)c3c(c2cc1OC)c1ccc2c(c1)OCO2 NPC235051 Patrinioside [(1S,2S,3R,4S)-2-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopentyl] 3-methylbutanoate CHEMBL2152449 71461980 UNPD186543 NPC235051 C21H36O10 448.23 -2.0567 2.67 -0.627 10 6 166.14 19 2 31 1 InChI=1S/C21H36O10/c1-10(2)5-16(24)31-15-6-12(11(3)7-22)13(21(15,4)28)9-29-20-19(27)18(26)17(25)14(8-23)30-20/h10,12-15,17-20,22-23,25-28H,3,5-9H2,1-2,4H3/t12-,13+,14-,15+,17-,18+,19-,20-,21+/m1/s1 HRAKXIGVAPGHEW-XHHYMNQSSA-N OC[C@H]1O[C@@H](OC[C@H]2[C@H](C[C@@H]([C@@]2(C)O)OC(=O)CC(C)C)C(=C)CO)[C@@H]([C@H]([C@@H]1O)O)O NPC37866 Patriridoside D (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde CHEMBL2152442 71454804 UNPD214676 NPC37866 C16H24O8 344.15 -2.7927 2.34 -0.586 8 4 125.68 10 3 24 0 InChI=1S/C16H24O8/c1-7-2-10-12(8(3-17)5-22-10)9(7)6-23-16-15(21)14(20)13(19)11(4-18)24-16/h3,5,7,9-16,18-21H,2,4,6H2,1H3/t7-,9-,10+,11-,12-,13-,14+,15-,16-/m1/s1 VQZLIWRZAATHOG-IMDJIWFOSA-N OC[C@H]1O[C@@H](OC[C@@H]2[C@H](C)C[C@H]3[C@@H]2C(=CO3)C=O)[C@@H]([C@H]([C@@H]1O)O)O NPC470658 Patriridoside G (2R,3R,4S,5S,6R)-2-[[(3aR,6aS)-6-methyl-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL2152445 71460286 NPC470658 C16H24O7 328.15 -1.1688 2.45 -1.652 7 4 108.61 9 3 23 0 InChI=1S/C16H24O7/c1-8-6-22-16(9(2)3-4-10(8)16)7-21-15-14(20)13(19)12(18)11(5-17)23-15/h3,10-15,17-20H,1,4-7H2,2H3/t10-,11-,12-,13+,14-,15-,16-/m1/s1 BXZYVDAASBLBQM-HQHBRHBDSA-N OC[C@H]1O[C@@H](OC[C@@]23OCC(=C)[C@H]3CC=C2C)[C@@H]([C@H]([C@@H]1O)O)O NPC104129 Patriridoside H (2R,3R,4S,5S,6R)-2-[[(3aR,6aS)-6-methyl-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol CHEMBL2152446 71458433 UNPD223097 NPC104129 C21H32O11 460.19 -2.5775 2.56 -2.989 11 6 167.53 14 4 32 2 InChI=1S/C21H32O11/c1-10-5-31-21(11(2)3-4-12(10)21)9-30-18-16(25)15(24)14(23)13(32-18)6-28-19-17(26)20(27,7-22)8-29-19/h3,12-19,22-27H,1,4-9H2,2H3/t12-,13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1 MCGBJAYWLFYYJH-LRIWWYBNSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC[C@@]23OCC(=C)[C@H]3CC=C2C)[C@@H]([C@H]([C@@H]1O)O)O NPC249408 Patriridoside I (2R,3R,4S,5S,6R)-2-[[(3S,3aR,6aS)-3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol CHEMBL2152447 71458434 UNPD225226 NPC249408 C21H34O11 462.21 -3.2278 2.56 -2.268 11 6 167.53 15 4 32 2 InChI=1S/C21H34O11/c1-10-5-31-21(11(2)3-4-12(10)21)9-30-18-16(25)15(24)14(23)13(32-18)6-28-19-17(26)20(27,7-22)8-29-19/h3,10,12-19,22-27H,4-9H2,1-2H3/t10-,12-,13-,14-,15+,16-,17+,18-,19-,20-,21-/m1/s1 RKKLMLPXHGWOKI-FXHXVMKNSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC[C@@]23OC[C@H]([C@H]3CC=C2C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC289968 Paucinervin B methyl 2,4-dihydroxy-6-[2-hydroxy-3,6-dimethoxy-5-(3-methylbut-2-enyl)phenoxy]benzoate CHEMBL1254021 46912848 UNPD118542 NPC289968 C21H24O8 404.15 0.25 2.89 2.918 2 3 114.68 16 2 29 0 InChI=1S/C21H24O8/c1-11(2)6-7-12-8-16(26-3)18(24)20(19(12)27-4)29-15-10-13(22)9-14(23)17(15)21(25)28-5/h6,8-10,22-24H,7H2,1-5H3 FCTJATYMYSSRPZ-UHFFFAOYSA-N COc1cc(CC=C(C)C)c(c(c1O)Oc1cc(O)cc(c1C(=O)OC)O)OC NPC469907 Paucinervin D 2,5-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol CHEMBL1254111 52949815 NPC469907 C27H40O3 412.3 4.5717 4.1 7.61 0 2 49.69 17 2 30 1 InChI=1S/C27H40O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-16-27(6)17-15-23-22(5)18-24(28)25(29)26(23)30-27/h10,12,14,18,28-29H,7-9,11,13,15-17H2,1-6H3/b20-12+,21-14+ BTLRXKRGQQIJSD-KDXVVQHGSA-N C/C(=C\CCC1(C)CCc2c(O1)c(O)c(cc2C)O)/CC/C=C(/CCC=C(C)C)\C NPC217174 Pawhuskin A 4-[(E)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxyphenyl]ethenyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol CHEMBL513748 10366422 UNPD12191 NPC217174 C29H36O4 448.26 3.6136 4.21 7.453 0 4 80.92 18 2 33 1 InChI=1S/C29H36O4/c1-19(2)7-6-8-21(5)10-15-25-23(17-24(30)18-28(25)32)12-11-22-13-16-27(31)29(33)26(22)14-9-20(3)4/h7,9-13,16-18,30-33H,6,8,14-15H2,1-5H3/b12-11+,21-10+ LZRXMBPDNILKDO-ZVBRSKEYSA-N C/C(=C\Cc1c(/C=C/c2ccc(c(c2CC=C(C)C)O)O)cc(cc1O)O)/CCC=C(C)C NPC474481 Pawhuskin B 4-[(E)-2-[5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-7-yl]ethenyl]benzene-1,2-diol CHEMBL469723 11199792 NPC474481 C24H26O4 378.18 1.6226 3.66 5.807 0 3 69.92 11 3 28 1 InChI=1S/C24H26O4/c1-16(2)5-4-11-24(3)12-10-19-21(26)14-18(15-23(19)28-24)7-6-17-8-9-20(25)22(27)13-17/h5-10,12-15,25-27H,4,11H2,1-3H3/b7-6+ UAIWPLZXOFABMI-VOTSOKGWSA-N CC(=CCCC1(C)C=Cc2c(O1)cc(cc2O)/C=C/c1ccc(c(c1)O)O)C NPC144343 Pawhuskin C 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]benzene-1,3-diol CHEMBL476923 11394888 UNPD41993 NPC144343 C24H28O4 380.2 1.7362 3.66 5.983 0 4 80.92 14 2 28 1 InChI=1S/C24H28O4/c1-16(2)5-4-6-17(3)7-11-20-22(26)14-19(15-23(20)27)9-8-18-10-12-21(25)24(28)13-18/h5,7-10,12-15,25-28H,4,6,11H2,1-3H3/b9-8+,17-7+ YCBBOXBZWZTLGR-MZYNZGBKSA-N C/C(=C\Cc1c(O)cc(cc1O)/C=C/c1ccc(c(c1)O)O)/CCC=C(C)C NPC235900 Paxilline CHEMBL410063 105008 UNPD183943 NPC235900 C27H33NO4 435.24 -0.6466 3.88 3.787 5 3 82.55 7 6 32 0 InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1 ACNHBCIZLNNLRS-UBGQALKQSA-N O=C1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@@]2(O)CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C NPC124436 P-Cresol 4-methylphenol CHEMBL16645 2879 UNPD155708 32939 NPC124436 C7H8O 108.06 0.1817 2.12 2.367 0 1 20.23 2 1 8 0 InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 IWDCLRJOBJJRNH-UHFFFAOYSA-N Cc1ccc(cc1)O NPC29328 Pechueloic Acid 2-[(5R,8S,8aS)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]prop-2-enoic acid CHEMBL1956398 24094149 ZINC000014619485 NPC29328 C15H20O3 248.14 1.3871 2.78 2.068 3 1 54.37 5 2 18 0 InChI=1S/C15H20O3/c1-8-4-5-11(9(2)15(17)18)6-13-10(3)14(16)7-12(8)13/h8,11-12H,2,4-7H2,1,3H3,(H,17,18)/t8-,11+,12-/m0/s1 ZFHSKBJBODQVBX-AXTRIDKLSA-N C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=C)C(=O)O NPC156222 Pectolinarigenin 5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL78010 5320438 ZINC000005733553 16743 NPC156222 C17H14O6 314.08 -1.5278 2.67 1.642 1 2 85.22 7 3 23 0 InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-14(23-13)8-12(19)17(22-2)16(15)20/h3-8,19-20H,1-2H3 GPQLHGCIAUEJQK-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)OC)O NPC204693 Pectolinarin 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL445978 168849 ZINC000049823152 NPC204693 C29H34O15 622.19 -4.5216 3 -0.3 10 7 223.29 18 5 44 1 InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1 DUXQKCCELUKXOE-CBBZIXHGSA-N COc1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC NPC254540 Pedaliin-6''-Acetate [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate CHEMBL1272142 52946742 UNPD37624 NPC254540 C24H24O13 520.12 -3.7644 2.67 -0.208 7 6 201.67 15 4 37 1 InChI=1S/C24H24O13/c1-9(25)34-8-17-19(29)21(31)22(32)24(36-17)37-23-16(33-2)7-15-18(20(23)30)13(28)6-14(35-15)10-3-4-11(26)12(27)5-10/h3-7,17,19,21-22,24,26-27,29-32H,8H2,1-2H3/t17-,19-,21+,22-,24+/m1/s1 FCWFMVZRISJKEB-NZXWXYQFSA-N COc1cc2oc(cc(=O)c2c(c1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)O)c1ccc(c(c1)O)O NPC469931 Pedalitin-3'-O-Beta-Glucoside 5,6-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxy-3-methylchromen-4-one CHEMBL1271926 52949203 NPC469931 C23H24O12 492.13 -3.5904 2.67 -0.338 6 7 195.6 14 4 35 1 InChI=1S/C23H24O12/c1-8-16(26)15-12(6-13(32-2)17(27)19(15)29)33-22(8)9-3-4-10(25)11(5-9)34-23-21(31)20(30)18(28)14(7-24)35-23/h3-6,14,18,20-21,23-25,27-31H,7H2,1-2H3/t14-,18-,20+,21-,23-/m1/s1 UHQWITULPYNYAY-QURKFZFESA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)c2oc3cc(OC)c(c(c3c(=O)c2C)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC31034 Pedunculagin CHEMBL506204 442688 NPC31034 C34H24O22 784.08 -6.5602 2.78 -1.789 10 13 377.42 13 7 56 1 InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1 IYMHVUYNBVWXKH-ZITZVVOASA-N OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O NPC226662 Peganole 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-9-ol CHEMBL2165578 3756584 16759 NPC226662 C11H12N2O 188.09 -1.0463 2.34 2.497 3 1 35.83 1 3 14 0 InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2 RDWJAMWCGSWTQS-UHFFFAOYSA-N OC1N2CCCC2=Nc2c1cccc2 NPC190454 Pelargonidin 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol CHEMBL1197905 440832 ZINC000000391840 16765 NPC190454 C15H10O5 272.07 -1.8412 2.56 1.276 1 5 80.92 5 3 20 0 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19)/p+1 XVFMGWDSJLBXDZ-UHFFFAOYSA-O Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1O)O NPC97432 Pelargonidin Chloride 2-(4-hydroxyphenyl)chromenylium-3,5,7-triol;chloride CHEMBL591036 67249 NPC97432 C15H10O5.ClH 271.06 -2.175 2.56 1.276 1 4 83.75 5 3 20 0 InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H YPVZJXMTXCOTJN-UHFFFAOYSA-N Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1[O-])O.Cl NPC195986 Pellitorin (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide CHEMBL271242 5318516 ZINC000013838505 NPC195986 C14H25NO 223.19 0.5505 2.78 4.887 2 1 32.59 12 0 16 0 InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+ MAGQQZHFHJDIRE-BNFZFUHLSA-N CCCCC/C=C/C=C/C(=NCC(C)C)O NPC101830 Penduletin 5-hydroxy-2-(4-hydroxyphenyl)-3,6,7-trimethoxychromen-4-one CHEMBL165509 5320462 ZINC000014644952 16789 NPC101830 C18H16O7 344.09 -1.9197 2.67 1.882 2 2 94.45 9 3 25 0 InChI=1S/C18H16O7/c1-22-12-8-11-13(14(20)17(12)23-2)15(21)18(24-3)16(25-11)9-4-6-10(19)7-5-9/h4-8,19-20H,1-3H3 YSXFFLGRZJWNFM-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)OC)OC)c1ccc(cc1)O NPC155900 Pent-1-En-3-One pent-1-en-3-one CHEMBL1506228 15394 UNPD28608 NPC155900 C5H8O 84.06 0.4231 1.9 0.727 1 0 17.07 3 0 6 0 InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3 JLIDVCMBCGBIEY-UHFFFAOYSA-N CCC(=O)C=C NPC471746 Penta-Acetylcatechin [(2S,3S)-5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate CHEMBL3109444 26368956 NPC471746 C25H22O12 514.11 -1.0314 2.89 2.87 7 0 157.8 16 3 37 1 InChI=1S/C25H22O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10,24-25H,1-5H3/t24-,25+/m0/s1 MNNMLZRGKMWAMG-LOSJGSFVSA-N CC(=O)Oc1cc2O[C@@H](c3ccc(c(c3)OC(=O)C)OC(=O)C)[C@@H](C(=O)c2c(c1)OC(=O)C)OC(=O)C NPC177839 Pentaacetylquercetin [2-acetyloxy-4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenyl] acetate CHEMBL19074 14005 UNPD35727 NPC177839 C25H20O12 512.1 -1.2497 2.89 3.674 7 0 157.8 16 3 37 1 InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3 JQUHMSXLZZWRHU-UHFFFAOYSA-N CC(=O)Oc1cc(OC(=O)C)c2c(c1)oc(c(c2=O)OC(=O)C)c1ccc(c(c1)OC(=O)C)OC(=O)C NPC104222 Pentagalloyl Glucose [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate CHEMBL382408 65238 UNPD77610 34717 NPC104222 C41H32O26 940.12 -7.5719 3.11 0.697 11 15 444.18 31 6 67 3 InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1 QJYNZEYHSMRWBK-NIKIMHBISA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC310259 Pentamethylquercetin 2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxychromen-4-one CHEMBL19032 97332 ZINC000001705450 NPC310259 C20H20O7 372.12 -1.1027 2.89 2.92 2 0 72.45 11 3 27 0 InChI=1S/C20H20O7/c1-22-12-9-15(25-4)17-16(10-12)27-19(20(26-5)18(17)21)11-6-7-13(23-2)14(8-11)24-3/h6-10H,1-5H3 ALGDHWVALRSLBT-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC NPC147212 Pentan-3-One pentan-3-one CHEMBL45315 7288 UNPD191591 NPC147212 C5H10O 86.07 -0.0916 1.9 0.691 1 0 17.07 4 0 6 0 InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 FDPIMTJIUBPUKL-UHFFFAOYSA-N CCC(=O)CC NPC164646 Pentanal pentanal CHEMBL18602 8063 UNPD145720 33640 NPC164646 C5H10O 86.07 -0.6823 1.9 1.725 1 0 17.07 4 0 6 0 InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3 HGBOYTHUEUWSSQ-UHFFFAOYSA-N CCCCC=O NPC187095 Pentane pentane CHEMBL16102 8003 UNPD6470 NPC187095 C5H12 72.09 -0.7614 2.01 3.185 0 0 0 4 0 5 0 InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 OFBQJSOFQDEBGM-UHFFFAOYSA-N CCCCC NPC306277 Pentane-1,5-Diamine pentane-1,5-diamine CHEMBL119296 273 UNPD182359 NPC306277 C5H14N2 102.12 -2.3406 1.79 -0.268 2 2 52.04 6 0 7 0 InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 VHRGRCVQAFMJIZ-UHFFFAOYSA-N NCCCCCN NPC66177 Pentazocine CHEMBL560 441278 NPC66177 C19H27NO 285.21 1.8055 3.33 4.091 1 1 23.47 7 3 21 0 InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1 VOKSWYLNZZRQPF-GDIGMMSISA-N CC(=CCN1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C)C NPC72258 Pentenal (E)-pent-2-enal CHEMBL256368 5364752 UNPD176384 33287 NPC72258 C5H8O 84.06 -0.068 1.9 1.281 1 0 17.07 3 0 6 0 InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+ DTCCTIQRPGSLPT-ONEGZZNKSA-N CC/C=C/C=O NPC243509 Pentosalen 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one CHEMBL453805 10212 ZINC000000001904 10999 NPC243509 C16H14O4 270.09 1.5296 2.78 2.891 1 0 48.67 5 3 20 0 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 OLOOJGVNMBJLLR-UHFFFAOYSA-N CC(=CCOc1c2occc2cc2c1oc(=O)cc2)C NPC74306 Pentostatin (8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-8-ol CHEMBL1580 439693 UNPD67613 NPC74306 C11H16N4O4 268.12 -2.5753 1.79 -1.481 8 4 112.13 5 3 19 0 InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1 FPVKHBSQESCIEP-JQCXWYLXSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC=NC[C@H]2O NPC328593 Pentyl 3-(3,4-Dihydroxyphenyl)Acrylate pentyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL2088769 15086370 NPC328593 C14H18O4 250.12 -1.4517 2.56 3.381 2 2 66.76 10 1 18 0 InChI=1S/C14H18O4/c1-2-3-4-9-18-14(17)8-6-11-5-7-12(15)13(16)10-11/h5-8,10,15-16H,2-4,9H2,1H3/b8-6+ ULPIXLKKVGJPCT-SOFGYWHQSA-N CCCCCOC(=O)/C=C/c1ccc(c(c1)O)O NPC86655 Peonidin 2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol CHEMBL1277324 441773 UNPD156854 16887 NPC86655 C16H12O6 302.08 -1.893 2.56 0.832 1 5 90.15 7 3 22 0 InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p+1 XFDQJKDGGOEYPI-UHFFFAOYSA-O COc1cc(ccc1O)c1[o+]c2cc(O)cc(c2cc1O)O NPC218841 Peperomin A (3S,4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyloxolan-2-one CHEMBL225191 11486787 UNPD18895 NPC218841 C22H22O8 414.13 -0.8013 3 2.358 2 0 81.68 8 5 30 0 InChI=1S/C22H22O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,11,14,19H,8-10H2,1-3H3/t11-,14+/m0/s1 UYKJDDXZIMXQNB-SMDDNHRTSA-N COc1cc(cc2c1OCO2)C([C@@H]1COC(=O)[C@H]1C)c1cc(OC)c2c(c1)OCO2 NPC151423 Peperomin B (3S,4S)-4-[(S)-(7-methoxy-1,3-benzodioxol-5-yl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one CHEMBL559875 14541875 UNPD190107 NPC151423 C23H26O8 430.16 -0.6022 3.11 2.431 2 0 81.68 12 4 31 0 InChI=1S/C23H26O8/c1-12-15(10-29-23(12)24)20(13-6-16(25-2)21(28-5)17(7-13)26-3)14-8-18(27-4)22-19(9-14)30-11-31-22/h6-9,12,15,20H,10-11H2,1-5H3/t12-,15+,20-/m0/s1 BKBNELRCROXDSH-VHPWJVAPSA-N COc1cc(cc(c1OC)OC)[C@H]([C@@H]1COC(=O)[C@H]1C)c1cc(OC)c2c(c1)OCO2 NPC44245 Peperomin C (3S,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one CHEMBL224381 10917283 UNPD3876 NPC44245 C24H30O8 446.19 -0.4031 3.22 2.504 2 0 81.68 16 3 32 0 InChI=1S/C24H30O8/c1-13-16(12-32-24(13)25)21(14-8-17(26-2)22(30-6)18(9-14)27-3)15-10-19(28-4)23(31-7)20(11-15)29-5/h8-11,13,16,21H,12H2,1-7H3/t13-,16+/m0/s1 ZJYVHQGPYKVXQL-XJKSGUPXSA-N COc1cc(cc(c1OC)OC)C(c1cc(OC)c(c(c1)OC)OC)[C@@H]1COC(=O)[C@H]1C NPC193779 Peperomin E (4S)-4-[bis(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylideneoxolan-2-one CHEMBL521941 10476763 ZINC000013462894 NPC193779 C22H20O8 412.12 -0.5842 3 2.176 2 0 81.68 7 5 30 0 InChI=1S/C22H20O8/c1-11-14(8-26-22(11)23)19(12-4-15(24-2)20-17(6-12)27-9-29-20)13-5-16(25-3)21-18(7-13)28-10-30-21/h4-7,14,19H,1,8-10H2,2-3H3/t14-/m1/s1 HSEIBOLBSKVJFP-CQSZACIVSA-N COc1cc(cc2c1OCO2)C([C@@H]1COC(=O)C1=C)c1cc(OC)c2c(c1)OCO2 NPC45536 Perillaketone 1-(furan-3-yl)-4-methylpentan-1-one CHEMBL469753 68381 ZINC000001580553 16916 NPC45536 C10H14O2 166.1 0.4454 2.34 2.419 1 0 30.21 6 1 12 0 InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3 LVHLZMUFIYAEQB-UHFFFAOYSA-N CC(CCC(=O)c1cocc1)C NPC100809 Perillaldehyde 4-prop-1-en-2-ylcyclohexene-1-carbaldehyde CHEMBL469537 16441 40539 NPC100809 C10H14O 150.1 1.308 2.45 2.355 1 0 17.07 3 1 11 0 InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 RUMOYJJNUMEFDD-UHFFFAOYSA-N O=CC1=CCC(CC1)C(=C)C NPC166791 Perillic Acid (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid CHEMBL1256620 2724160 UNPD50198 NPC166791 C10H14O2 166.1 1.2606 2.34 2.274 2 1 37.3 4 1 12 0 InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1 CDSMSBUVCWHORP-MRVPVSSYSA-N CC(=C)[C@H]1CCC(=CC1)C(=O)O NPC11089 Perilloxin 2-[(2R)-5-methoxy-2,3-dihydrofuro[3,2-i][3]benzoxepin-2-yl]propan-2-ol CHEMBL522898 10468570 ZINC000014649779 NPC11089 C16H18O4 274.12 -0.3206 2.78 2.487 2 1 47.92 6 3 20 0 InChI=1S/C16H18O4/c1-16(2,17)14-9-10-8-13(18-3)11-4-6-19-7-5-12(11)15(10)20-14/h4-8,14,17H,9H2,1-3H3/t14-/m1/s1 SOTPZHKVANVGAN-CQSZACIVSA-N COc1cc2C[C@@H](Oc2c2c1C=COC=C2)C(O)(C)C NPC34390 Periplocymarin 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL502236 44566918 UNPD54553 NPC34390 C30H46O8 534.32 -1.0873 3.88 2.428 8 3 114.68 11 6 38 0 InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23-,25+,26-,27-,28-,29+,30+/m1/s1 XRWQBDJPMXRDOQ-ZVXDPGNRSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C NPC97487 Periplogenin 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL460768 10574 ZINC000004023037 NPC97487 C23H34O5 390.24 -0.4716 3.44 2.142 5 3 86.99 6 5 28 0 InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,20+,21+,22-,23-/m0/s1 QJPCKAJTLHDNCS-FBAXFMHRSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C NPC475629 Periplogenin 3-O-(4-O-Beta-Glucopyranosyl-Beta-Digitalopyranoside) 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL509682 44566916 NPC475629 C36H56O14 712.37 -3.0569 3.88 0.29 14 7 214.06 18 7 50 2 InChI=1S/C36H56O14/c1-17-29(50-31-27(41)26(40)25(39)23(15-37)49-31)30(45-4)28(42)32(47-17)48-19-5-9-33(2)21-6-10-34(3)20(18-13-24(38)46-16-18)8-12-36(34,44)22(21)7-11-35(33,43)14-19/h13,17,19-23,25-32,37,39-44H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+/m1/s1 WLJHFSPFCOGHJP-RKCBZHQGSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC474418 Periplogenin 3-O-Beta-Digitoxoside 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL467622 44566917 NPC474418 C29H44O8 520.3 -1.4958 3.77 2.338 8 4 125.68 10 6 37 0 InChI=1S/C29H44O8/c1-16-25(32)22(30)13-24(36-16)37-18-4-8-26(2)20-5-9-27(3)19(17-12-23(31)35-15-17)7-11-29(27,34)21(20)6-10-28(26,33)14-18/h12,16,18-22,24-25,30,32-34H,4-11,13-15H2,1-3H3/t16-,18+,19-,20+,21-,22-,24+,25-,26-,27-,28+,29+/m1/s1 ZHLSFKRYXVZYFT-KGNYYXFWSA-N O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@]1(C)CC[C@@H](C2)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O)O)O NPC84987 Periplogenin Glucoside 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL462439 14284305 UNPD166192 NPC84987 C29H44O10 552.29 -2.2185 3.55 1.034 10 6 166.14 12 6 39 1 InChI=1S/C29H44O10/c1-26-7-3-16(38-25-24(34)23(33)22(32)20(13-30)39-25)12-28(26,35)9-5-19-18(26)4-8-27(2)17(6-10-29(19,27)36)15-11-21(31)37-14-15/h11,16-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20+,22+,23-,24+,25+,26+,27+,28-,29-/m0/s1 FECZMYDDHKVQIA-CZGJECLASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC320287 Permethrin (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate CHEMBL1525 40326 NPC320287 C21H20Cl2O3 390.08 1.8533 3.22 7.313 2 0 35.53 11 3 26 1 InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 RLLPVAHGXHCWKJ-UHFFFAOYSA-N ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl NPC296752 Peroxisomicine A1 (3S)-3,8,9-trihydroxy-3-methyl-7-[(2S)-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-2,4-dihydroanthracen-1-one CHEMBL3355662 11386735 UNPD152390 NPC296752 C30H26O8 514.16 -2.2682 3.88 1.433 4 6 155.52 9 6 38 1 InChI=1S/C30H26O8/c1-29(37)9-14-8-13-6-7-16(26(34)22(13)27(35)21(14)19(32)11-29)23-15-4-3-5-18(31)24(15)28(36)25-17(23)10-30(2,38)12-20(25)33/h3-8,31,34-38H,9-12H2,1-2H3/t29-,30-/m0/s1 FBPZAGOTWAVQJH-KYJUHHDHSA-N O=C1C[C@@](C)(O)Cc2c1c(O)c1c(c2)ccc(c1O)c1c2C[C@](C)(O)CC(=O)c2c(c2c1cccc2O)O NPC131128 Perrotettin F 5-[2-(3-hydroxyphenyl)ethyl]-3-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]benzene-1,2-diol CHEMBL458920 11953464 ZINC000014649954 16973 NPC131128 C28H26O5 442.18 -1.7457 3.99 8.098 0 4 90.15 12 4 33 1 InChI=1S/C28H26O5/c29-23-5-1-3-20(15-23)8-7-19-11-13-25(14-12-19)33-27-18-22(17-26(31)28(27)32)10-9-21-4-2-6-24(30)16-21/h1-6,11-18,29-32H,7-10H2 QFNWXQOYUAXUAF-UHFFFAOYSA-N Oc1cccc(c1)CCc1ccc(cc1)Oc1cc(CCc2cccc(c2)O)cc(c1O)O NPC131121 Perseal F (2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde CHEMBL459216 10335768 UNPD53907 NPC131121 C18H18O5 314.12 -0.8274 2.89 2.598 1 1 64.99 8 3 23 0 InChI=1S/C18H18O5/c1-10-13-6-11(9-19)7-16(22-3)18(13)23-17(10)12-4-5-15(21-2)14(20)8-12/h4-10,17,20H,1-3H3/t10-,17-/m0/s1 OVHWQVPIATURGO-BTDLBPIBSA-N COc1cc(C=O)cc2c1O[C@@H]([C@H]2C)c1ccc(c(c1)O)OC NPC174908 Persicarin potassium;[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl] sulfate CHEMBL471479 23669384 UNPD102619 16977 NPC174908 C16H12O10S.K 395.01 -3.1193 2.01 -0.804 5 3 171.03 9 3 27 0 InChI=1S/C16H12O10S.K/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15;/h2-6,17-19H,1H3,(H,21,22,23);/q;+1/p-1 OBHPUIPWBGHSKF-UHFFFAOYSA-M COc1cc(ccc1O)c1oc2cc([O-])cc(c2c(=O)c1OS(=O)(=O)O)O.[K+] NPC469945 Pesudoginsenoside Rp1 Methyl Ester (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL1288831 52943314 NPC469945 C42H66O13 778.45 -0.5001 4.65 7.128 13 6 201.67 21 7 55 3 InChI=1S/C42H66O13/c1-37(2)15-17-42(36(49)50)18-16-40(6)21(22(42)19-37)9-10-25-39(5)13-12-26(38(3,4)24(39)11-14-41(25,40)7)53-35-32(29(46)28(45)31(54-35)33(48)51-8)55-34-30(47)27(44)23(43)20-52-34/h9,22-32,34-35,43-47H,10-20H2,1-8H3,(H,49,50)/t22-,23+,24-,25+,26-,27-,28-,29-,30+,31-,32+,34+,35+,39-,40+,41+,42-/m0/s1 FUUKVKKUBFPWND-CIVMPPKVSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC92114 Petroselenic Acid (Z)-octadec-6-enoic acid CHEMBL3139878 5281125 UNPD178282 17008 NPC92114 C18H34O2 282.26 -2.3427 3.22 8.192 2 1 37.3 17 0 20 2 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- CNVZJPUDSLNTQU-SEYXRHQNSA-N CCCCCCCCCCC/C=C\CCCCC(=O)O NPC98028 Peucedanin 3-methoxy-2-propan-2-ylfuro[3,2-g]chromen-7-one CHEMBL1410943 8616 ZINC000000001912 17014 NPC98028 C15H14O4 258.09 0.637 2.67 2.842 1 0 48.67 5 3 19 0 InChI=1S/C15H14O4/c1-8(2)14-15(17-3)10-6-9-4-5-13(16)18-11(9)7-12(10)19-14/h4-8H,1-3H3 YQBNJPACAUPNLV-UHFFFAOYSA-N COc1c(oc2c1cc1ccc(=O)oc1c2)C(C)C NPC198498 Phaeanthine CHEMBL445477 73664 UNPD190790 NPC198498 C38H42N2O6 622.3 0.274 4.76 6.098 2 0 61.86 10 6 46 1 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m1/s1 WVTKBKWTSCPRNU-LOYHVIPDSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)C NPC53011 Phaeocaulisin B (3aR,5R,5aS,8R,8aR)-5,8-dihydroxy-1,5,8-trimethyl-4,5a,6,7,8a,9-hexahydro-3aH-azuleno[6,5-b]furan-2-one CHEMBL2386501 71725703 UNPD217228 NPC53011 C15H22O4 266.15 0.4415 2.67 0.881 4 2 66.76 5 3 19 0 InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h10-12,17-18H,4-7H2,1-3H3/t10-,11+,12+,14+,15+/m0/s1 BQDXDGDOYPUUOD-PGKPSXLWSA-N O=C1O[C@H]2C(=C1C)C[C@@H]1[C@@H]([C@](C2)(C)O)CC[C@@]1(C)O NPC106309 Phaeocaulisin D (3S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-1,2-dihydroazulen-6-one CHEMBL2386503 71725705 UNPD221458 NPC106309 C15H20O3 248.14 1.0386 2.78 0.547 3 2 57.53 7 2 18 0 InChI=1S/C15H20O3/c1-9-7-13(16)12(14(2,3)17)8-11-10(9)5-6-15(11,4)18/h7-8,17-18H,5-6H2,1-4H3/t15-/m0/s1 UAZYAJBTXBHEAB-HNNXBMFYSA-N O=c1cc(C)c2c(cc1C(O)(C)C)[C@@](CC2)(C)O NPC25908 Phaeocaulisin E (3S,3aS,8S,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one CHEMBL2386504 14633000 UNPD32470 NPC25908 C15H24O3 252.17 0.7404 2.78 1.151 3 2 57.53 6 2 18 0 InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14+,15+/m1/s1 TXIKNNOOLCGADE-DHMWGJHJSA-N CC(=C1C[C@H]2[C@H]([C@@](CC1=O)(C)O)CC[C@]2(C)O)C NPC133844 Phaeocaulisin F (3S,3aS,8aR)-3-hydroxy-8-(hydroxymethyl)-3-methyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one CHEMBL2332421 71578717 UNPD221287 NPC133844 C15H22O3 250.16 0.9999 2.78 0.423 3 2 57.53 6 2 18 0 InChI=1S/C15H22O3/c1-9(2)12-7-13-11(4-5-15(13,3)18)10(8-16)6-14(12)17/h6,11,13,16,18H,4-5,7-8H2,1-3H3/t11-,13-,15-/m0/s1 RXDNOEVQPBWPMH-WHOFXGATSA-N OCC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O NPC84185 Phaeocaulisin J (3S,3aR,8aS)-3,8a-dihydroxy-3,8-dimethyl-2,3a,4,5-tetrahydro-1H-azulen-6-one CHEMBL2386508 71725781 UNPD217227 NPC84185 C12H18O3 210.13 -0.0117 2.45 -0.148 3 2 57.53 4 2 15 0 InChI=1S/C12H18O3/c1-8-7-9(13)3-4-10-11(2,14)5-6-12(8,10)15/h7,10,14-15H,3-6H2,1-2H3/t10-,11+,12-/m1/s1 ZRAWYUAGCGVSLC-GRYCIOLGSA-N O=C1CC[C@H]2[C@@](C(=C1)C)(O)CC[C@]2(C)O NPC475594 Phaitanthrins A 6-hydroxy-6-(2-oxopropyl)indolo[2,1-b]quinazolin-12-one CHEMBL508897 24970702 NPC475594 C18H14N2O3 306.1 -1.5644 2.89 2.968 5 1 69.97 4 4 23 0 InChI=1S/C18H14N2O3/c1-11(21)10-18(23)13-7-3-5-9-15(13)20-16(22)12-6-2-4-8-14(12)19-17(18)20/h2-9,23H,10H2,1H3 CCFVLTFAPUCNHB-UHFFFAOYSA-N CC(=O)CC1(O)c2nc3ccccc3c(=O)n2c2c1cccc2 NPC225696 Phaseolin CHEMBL448350 91572 ZINC000000899892 38466 NPC225696 C20H18O4 322.12 -0.2056 3.22 3.195 0 1 47.92 3 5 24 0 InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 LWTDZKXXJRRKDG-KXBFYZLASA-N Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2C=CC(O1)(C)C NPC164574 Phaseollidin (6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL508534 119268 ZINC000000895662 31778 NPC164574 C20H20O4 324.14 0.3037 3.22 3.265 0 2 58.92 6 4 24 0 InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 OFWYIUYVHYPQNX-JXFKEZNVSA-N CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O)C NPC290664 Phelligridin C 8,9-dihydroxy-3-[(E)-2-(4-hydroxyphenyl)ethenyl]pyrano[4,3-c]isochromene-1,6-dione CHEMBL520568 10248188 ZINC000014589300 17047 NPC290664 C20H12O7 364.06 -1.2489 2.89 2.844 4 3 113.29 5 4 27 0 InChI=1S/C20H12O7/c21-11-4-1-10(2-5-11)3-6-12-7-17-18(20(25)26-12)13-8-15(22)16(23)9-14(13)19(24)27-17/h1-9,21-23H/b6-3+ PHNDPMPVQSECSJ-ZZXKWVIFSA-N Oc1ccc(cc1)/C=C/c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O NPC91546 Phelligridin D 3-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione CHEMBL218423 10339712 ZINC000014589299 17048 NPC91546 C20H12O8 380.05 -1.7092 2.78 2.099 4 4 133.52 6 4 28 0 InChI=1S/C20H12O8/c21-13-4-2-9(5-14(13)22)1-3-10-6-17-18(20(26)27-10)11-7-15(23)16(24)8-12(11)19(25)28-17/h1-8,21-24H/b3-1+ KKEIHFGUYDHUBS-HNQUOIGGSA-N Oc1ccc(cc1O)/C=C/c1oc(=O)c2c(c1)oc(=O)c1c2cc(O)c(c1)O NPC270268 Phellinstatin (2S,3S)-2-(3,4-dihydroxyphenyl)-6-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-3-(4-hydroxy-6-oxopyran-2-yl)-2,3-dihydrofuro[3,2-c]pyran-4-one CHEMBL1682259 54728876 UNPD200193 NPC270268 C39H26O15 734.13 -2.9428 4.1 3.838 9 8 249.97 15 7 54 1 InChI=1S/C39H26O15/c40-20-12-31(53-33(48)13-20)35-36-32(54-37(35)19-4-8-25(42)27(44)11-19)15-22(52-39(36)50)6-3-18-10-28(45)29(46)16-23(18)34-30(47)14-21(51-38(34)49)5-1-17-2-7-24(41)26(43)9-17/h1-16,35,37,40-47H/b5-1+,6-3+/t35-,37+/m0/s1 KAEWYNFUJFCGQA-UPSVAIHWSA-N Oc1cc(=O)oc(c1)[C@@H]1[C@H](Oc2c1c(=O)oc(c2)/C=C/c1cc(O)c(cc1c1c(O)cc(oc1=O)/C=C/c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O NPC210460 Phellopterin 4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one CHEMBL452751 98608 ZINC000001559986 33791 NPC210460 C17H16O5 300.1 1.4778 2.78 2.447 1 0 57.9 7 3 22 0 InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3 BMLZFLQMBMYVHG-UHFFFAOYSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OCC=C(C)C NPC96835 Phenanthrene phenanthrene CHEMBL46730 995 ZINC000000967819 NPC96835 C14H10 178.08 0 3 7.814 0 0 0 0 3 14 1 InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H YNPNZTXNASCQKK-UHFFFAOYSA-N c1ccc2c(c1)c1ccccc1cc2 NPC219848 Phenazine-1-Carboxylic Acid phenazine-1-carboxylic acid CHEMBL463686 95069 UNPD148889 NPC219848 C13H8N2O2 224.06 -0.2398 2.45 2.845 4 1 63.08 2 3 17 0 InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17) JGCSKOVQDXEQHI-UHFFFAOYSA-N OC(=O)c1cccc2c1nc1ccccc1n2 NPC259665 Phenazocine CHEMBL46399 14707 NPC259665 C22H27NO 321.21 0.5049 3.66 6.578 1 1 23.47 6 4 24 1 InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3 ZQHYKVKNPWDQSL-UHFFFAOYSA-N Oc1ccc2c(c1)C1(C)CCN(C(C2)C1C)CCc1ccccc1 NPC240108 Phenethyl Cinnamate 2-phenylethyl (E)-3-phenylprop-2-enoate CHEMBL493921 5369459 ZINC000001747873 NPC240108 C17H16O2 252.12 0.5372 3.11 7.913 2 0 26.3 6 2 19 1 InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+ MJQVZIANGRDJBT-VAWYXSNFSA-N O=C(/C=C/c1ccccc1)OCCc1ccccc1 NPC229235 Phenethylamine 2-phenylethanamine CHEMBL610 1001 UNPD190685 NPC229235 C8H11N 121.09 -0.4827 2.23 3.122 1 1 26.02 3 1 9 0 InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 BHHGXPLMPWCGHP-UHFFFAOYSA-N NCCc1ccccc1 NPC244738 Phenethylisothiocyanate 2-isothiocyanatoethylbenzene CHEMBL151649 16741 ZINC000002022074 31787 NPC244738 C9H9NS 163.05 0.3073 2.23 5.14 1 0 44.45 3 1 11 1 InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2 IZJDOKYDEWTZSO-UHFFFAOYSA-N S=C=NCCc1ccccc1 NPC100980 Phenol phenol CHEMBL14060 996;20488062 UNPD176645 NPC100980 C6H6O 94.04 -0.4603 2.01 2.044 0 1 20.23 1 1 7 0 InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H ISWSIDIOOBJBQZ-UHFFFAOYSA-N Oc1ccccc1 NPC328877 Phenothiazine 10H-phenothiazine CHEMBL828 7108 NPC328877 C12H9NS 199.05 0.1702 2.56 3.911 1 1 37.33 0 3 14 0 InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H WJFKNYWRSNBZNX-UHFFFAOYSA-N c1ccc2c(c1)Sc1c(N2)cccc1 NPC234956 Phenothrin (3-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate CHEMBL1322884 4767 26917 NPC234956 C23H26O3 350.19 1.9612 3.66 7.228 2 0 35.53 11 3 26 1 InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3 SBNFWQZLDJGRLK-UHFFFAOYSA-N CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C NPC475768 Phenpanstatin [(1R,2R,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] benzoate CHEMBL515014 10502697 NPC475768 C21H19NO9 429.11 -2.9868 2.67 1.577 7 5 158.27 8 5 31 0 InChI=1S/C21H19NO9/c23-14-12-9(6-10-18(14)30-7-29-10)11-13(22-20(12)27)15(24)16(25)17(26)19(11)31-21(28)8-4-2-1-3-5-8/h1-6,11,13,15-17,19,23-26H,7H2,(H,22,27)/t11-,13-,15+,16+,17-,19-/m1/s1 DJJSHXTUGRWWMI-QUVFKJLXSA-N O[C@@H]1[C@@H](O)[C@@H](O)[C@H]2[C@H]([C@H]1OC(=O)c1ccccc1)c1cc3OCOc3c(c1C(=N2)O)O NPC309279 Phenprobamate 3-phenylpropyl carbamate CHEMBL1079576 4770 UNPD57869 NPC309279 C10H13NO2 179.09 0.2552 2.23 4.754 3 2 53.31 6 1 13 0 InChI=1S/C10H13NO2/c11-10(12)13-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12) CAMYKONBWHRPDD-UHFFFAOYSA-N OC(=N)OCCCc1ccccc1 NPC300205 Phenyl-1,2-Propanedione 1-phenylpropane-1,2-dione CHEMBL192258 11363 ZINC000001683675 40479 NPC300205 C9H8O2 148.05 -0.5177 2.23 2.582 2 0 34.14 3 1 11 0 InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 BVQVLAIMHVDZEL-UHFFFAOYSA-N O=C(c1ccccc1)C(=O)C NPC137096 Phenylephrine 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol CHEMBL1215 6041 36687 NPC137096 C9H13NO2 167.09 -1.2775 2.12 0.464 2 3 52.49 6 1 12 0 InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 SONNWYBIRXJNDC-VIFPVBQESA-N CNC[C@@H](c1cccc(c1)O)O NPC66775 Phenylisothiocyanate isothiocyanatobenzene CHEMBL309036 7673 UNPD191184 17111 NPC66775 C7H5NS 135.01 0.2643 2.01 4.164 1 0 44.45 1 1 9 0 InChI=1S/C7H5NS/c9-6-8-7-4-2-1-3-5-7/h1-5H QKFJKGMPGYROCL-UHFFFAOYSA-N S=C=Nc1ccccc1 NPC165212 Phenylmethoxymethylbenzene phenylmethoxymethylbenzene CHEMBL152299 7657 MOL010114 NPC165212 C14H14O 198.1 -0.1309 2.89 5.836 1 0 9.23 4 2 15 1 InChI=1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2 MHDVGSVTJDSBDK-UHFFFAOYSA-N O(Cc1ccccc1)Cc1ccccc1 NPC181786 Phenylmethylsulfonylfluoride phenylmethanesulfonyl fluoride CHEMBL190503 4784 UNPD190971 NPC181786 C7H7FO2S 174.02 -0.2148 1.79 2.78 2 0 42.52 3 1 11 0 InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2 YBYRMVIVWMBXKQ-UHFFFAOYSA-N FS(=O)(=O)Cc1ccccc1 NPC164514 Phenylpropanolamine 2-amino-1-phenylpropan-1-ol CHEMBL61006 4786 NPC164514 C9H13NO 151.1 -1.2597 2.23 2.13 2 2 46.25 5 1 11 0 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3 DLNKOYKMWOXYQA-UHFFFAOYSA-N OC(c1ccccc1)C(N)C NPC95965 Phenylpyruvate 2-oxo-3-phenylpropanoic acid CHEMBL1162488 997 UNPD68892 NPC95965 C9H8O3 164.05 -0.4688 2.12 2.734 3 1 54.37 4 1 12 0 InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) BTNMPGBKDVTSJY-UHFFFAOYSA-N O=C(C(=O)O)Cc1ccccc1 NPC187255 Pheophorbide A CHEMBL510103 NA UNPD132086 NPC187255 C35H36N4O5 592.27 1.6568 4.32 4.352 9 3 138.03 14 6 44 0 InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1 NSFSLUUZQIAOOX-QEWKCGBTSA-N COC(=O)[C@@H]1/C/2=C\3/N=C([C@H]([C@@H]3CCC(=O)O)C)/C=c/3\[nH]/c(=C\C4=N/C(=C\c5[nH]c2c(C1=O)c5C)/C(=C4C)CC)/c(c3C)C=C NPC470620 Phlomistetraol B (1S,2R,4aS,4bR,6aR,7R,8R,9R,10aR,10bS)-7-(hydroxymethyl)-1',1',4b,7,10a-pentamethylspiro[1,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydrochrysene-2,3'-cyclopentane]-1,8,9-triol CHEMBL2088298 70697408 NPC470620 C28H46O4 446.34 0.6015 4.1 6.663 4 4 80.92 10 5 32 1 InChI=1S/C28H46O4/c1-24(2)12-13-28(15-24)11-8-18-17(22(28)31)6-7-20-25(18,3)10-9-21-26(20,4)14-19(30)23(32)27(21,5)16-29/h6,18-23,29-32H,7-16H2,1-5H3/t18-,19-,20+,21-,22-,23+,25+,26-,27+,28-/m1/s1 ICKMIGJLLZQEBK-QIWXCHSKSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@H]1CC[C@@]1([C@@H]2O)CCC(C1)(C)C)C)C NPC242895 Phloretin 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one CHEMBL45068 4788 UNPD117524 NPC242895 C15H14O5 274.08 -2.0078 2.56 1.978 1 4 97.99 8 2 20 0 InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 VGEREEWJJVICBM-UHFFFAOYSA-N Oc1ccc(cc1)CCC(=O)c1c(O)cc(cc1O)O NPC259182 Phlorizin 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one CHEMBL245067 6072 ZINC000003875408 33365 NPC259182 C21H24O10 436.14 -3.7547 2.67 0.441 6 7 177.14 14 3 31 1 InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 IOUVKUPGCMBWBT-QNDFHXLGSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2C(=O)CCc2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC230349 Phloroglucinaldehyde 2,4,6-trihydroxybenzaldehyde CHEMBL2403487 68099 UNPD228974 NPC230349 C7H6O4 154.03 -1.5733 1.79 0.416 1 3 77.76 4 1 11 0 InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H BTQAJGSMXCDDAJ-UHFFFAOYSA-N O=Cc1c(O)cc(cc1O)O NPC4154 Phloroglucinol benzene-1,3,5-triol CHEMBL473159 359 UNPD55371 NPC4154 C6H6O3 126.03 -1.3809 1.79 -0.093 0 3 60.69 3 1 9 0 InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H QCDYQQDYXPDABM-UHFFFAOYSA-N Oc1cc(O)cc(c1)O NPC294037 Phloroisobutyrophenone 2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one CHEMBL20038 5326317 UNPD39183 NPC294037 C10H12O4 196.07 -0.9104 2.12 0.813 1 3 77.76 7 1 14 0 InChI=1S/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H3 BNEBXEZRBLYBCZ-UHFFFAOYSA-N Oc1cc(O)c(c(c1)O)C(=O)C(C)C NPC302564 Phomalactone (2S,3S)-3-hydroxy-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one CHEMBL450609 6475274 UNPD160710 NPC302564 C8H10O3 154.06 0.6162 2.01 0.944 3 1 46.53 3 1 11 0 InChI=1S/C8H10O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2-7,9H,1H3/b3-2+/t6-,7-/m0/s1 OKDRUMBNXIYUEO-VHJVCUAWSA-N C/C=C/[C@@H]1OC(=O)C=C[C@@H]1O NPC5989 Phorbol Myristate Acetate CHEMBL279115 27924 ZINC000008214783 32938 NPC5989 C36H56O8 616.4 -3.4367 4.54 6.511 8 3 130.36 26 4 44 2 InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 PHEDXBVPIONUQT-RGYGYFBISA-N CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO NPC116125 Phosphoenolpyruvate 2-[hydroxy(oxonio)phosphoryl]oxyprop-2-enoate CHEMBL1235228 59658623;1005;58114173 UNPD137757 NPC116125 C3H5O6P 167.98 -0.3752 1.02 -1.296 6 3 113.87 6 0 10 0 InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8) DTBNBXWJWCWCIK-UHFFFAOYSA-N OC(=O)C(=C)OP(=O)(O)O NPC282895 Phthalic Acid hydron;phthalate CHEMBL1045 18183610;1017 ZINC000000090750 NPC282895 C8H6O4 166.03 -0.4796 1.9 1.692 4 2 74.6 4 1 12 0 InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) XNGIFLGASWRNHJ-UHFFFAOYSA-N OC(=O)c1ccccc1C(=O)O NPC45613 Phthalic Anhydride 2-benzofuran-1,3-dione CHEMBL1371297 6811 ZINC000008100883 31799 NPC45613 C8H4O3 148.02 -0.2146 2.01 1.963 3 0 43.37 0 2 11 0 InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H LGRFSURHDFAFJT-UHFFFAOYSA-N O=C1OC(=O)c2c1cccc2 NPC89886 Phthalide 3H-2-benzofuran-1-one CHEMBL2391738 6885 UNPD163717 NPC89886 C8H6O2 134.04 -0.0795 2.12 2.255 2 0 26.3 0 2 10 0 InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2 WNZQDUSMALZDQF-UHFFFAOYSA-N O=C1OCc2c1cccc2 NPC286006 P-Hydroxycinnamaldehyde (E)-3-(4-hydroxyphenyl)prop-2-enal CHEMBL431836 641301 UNPD453 36256 NPC286006 C9H8O2 148.05 -0.2916 2.23 1.967 1 1 37.3 3 1 11 0 InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+ CJXMVKYNVIGQBS-OWOJBTEDSA-N O=C/C=C/c1ccc(cc1)O NPC213552 P-Hydroxyphenethyl Trans-Ferulate 2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL481245 637308 ZINC000014503833 NPC213552 C18H18O5 314.12 -0.4352 2.89 3.222 2 2 75.99 10 2 23 0 InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+ JMSFLLZUCIXALN-WEVVVXLNSA-N COc1cc(/C=C/C(=O)OCCc2ccc(cc2)O)ccc1O NPC9013 Phyllostachysin A CHEMBL250051 44445778 17212 NPC9013 C20H26O6 362.17 -2.6077 3 -0.185 6 4 115.06 6 5 26 0 InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)15(24)20(26,16(18)25)19(11,13(8)22)14(9)23/h9-12,14,16,21,23,25-26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14+,16-,18+,19-,20-/m0/s1 YCJQKTJYPZVQBL-NOTDVDNISA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@]1(O)C(=O)[C@H]2[C@@]3([C@@H]1O)CCCC2(C)C)O NPC55503 Phyllostachysin D CHEMBL562426 16081682 UNPD7180 NPC55503 C20H28O5 348.19 -1.3272 3.11 1.637 5 3 94.83 6 4 25 0 InChI=1S/C20H28O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-13,15,17,21-22,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,15+,17-,19-,20-/m1/s1 MUBYXQHOQJVLBR-ZWLTYPOYSA-N O[C@@H]1[C@H]2C(=C)C(=O)[C@]3([C@@H]2O)[C@@H](C1=O)[C@]1(C)CCCC([C@H]1C[C@H]3O)(C)C NPC59170 Phyllostachysin F CHEMBL1163642 16081680 UNPD119604 NPC59170 C20H30O4 334.21 -0.6873 3.22 2.385 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-10-11-8-12(21)15-19(4)7-5-6-18(2,3)13(19)9-14(22)20(15,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15-,17+,19+,20+/m0/s1 JHBXJYSJVIFEFY-FPARTEGVSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CCCC1(C)C)O NPC191094 Phyllostachysin H CHEMBL563031 16081681 UNPD174638 NPC191094 C20H30O4 334.21 -0.6873 3.22 1.752 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-10-11-9-12(21)15-19(4)13(18(2,3)7-6-14(19)22)5-8-20(15,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15-,17+,19-,20+/m0/s1 IZMRXAKHHVUZIH-PRFYLKETSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)CC[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C)O NPC34834 Physacoztomatin (E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol CHEMBL1172818 49799161 UNPD10849 NPC34834 C20H34O2 306.26 1.9484 3.44 5.647 2 2 40.46 11 2 22 1 InChI=1S/C20H34O2/c1-14-7-8-18-19(3,4)10-6-11-20(18,5)16(14)13-17(22)15(2)9-12-21/h7,9,16-18,21-22H,6,8,10-13H2,1-5H3/b15-9+/t16-,17+,18-,20+/m0/s1 LHUGFIFIFQNHDA-BVTYEUJZSA-N OC/C=C(/[C@@H](C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C)O)\C NPC168879 Physalin A CHEMBL504741 44577487 UNPD71202 17225 NPC168879 C28H30O10 526.18 -0.6415 3.44 -0.123 10 3 156.66 6 7 38 0 InChI=1S/C28H30O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3/t14-,15+,17+,18-,19-,23+,24-,25-,26-,27+,28-/m0/s1 VELDODQHYQSJOF-RPKVKFPNSA-N O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)C1=C)C NPC264192 Physalin B CHEMBL504404 11613161 NPC264192 C28H30O9 510.19 -0.4072 3.55 0.685 9 1 125.43 4 8 37 0 InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26-,27+,28-/m0/s1 HVTFEHJSUSPQBK-DNJDGUCCSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@@]3(O)CC[C@H]2[C@H]4CC=C3[C@]2(C)C(=O)C=CC3)O1)C NPC33378 Physalin F CHEMBL1215434 49864133 UNPD17243 NPC33378 C28H30O10 526.18 -1.2344 3.44 -0.4 10 1 137.96 4 9 38 0 InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25+,26+,27+,28-/m0/s1 VSLWNSSUMFSGFF-DKOLRWHASA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@H]3O[C@]43[C@]2(C)C(=O)C=CC4)O1)C NPC243014 Physalin G CHEMBL1835434 56683730 UNPD8062 NPC243014 C28H30O10 526.18 -1.0459 3.44 -0.618 10 2 145.66 5 8 38 0 InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-15(23)21(32)36-18)14-9-16(29)13-5-4-6-17(30)24(13,2)12(14)7-8-26(28,34)22(33)37-25/h4-6,12,14-16,18-19,29,34H,7-11H2,1-3H3/t12-,14+,15-,16-,18+,19-,23+,24+,25-,26+,27+,28-/m0/s1 CGVBSJOSWAZUIF-IOMVKLDJSA-N O[C@H]1C[C@@H]2[C@@H]([C@@]3(C1=CC=CC3=O)C)CC[C@@]1([C@]34O[C@@]52OC[C@@H]2[C@@]([C@@H]3C5=O)(C)C[C@H]([C@]4(C)OC1=O)OC2=O)O NPC254146 Physalin J CHEMBL387781 44426449 NPC254146 C28H30O10 526.18 -1.2344 3.44 -0.4 10 1 137.96 4 9 38 0 InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14-,16-,17+,18?,22+,23-,24-,25+,26-,27-,28-/m0/s1 VSLWNSSUMFSGFF-LRODIAEASA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@]14C(=O)C3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@@H]3O[C@@]43[C@]2(C)C(=O)C=CC4)O1)C NPC102316 Physalin O CHEMBL492224 44577489 UNPD116388 NPC102316 C28H32O10 528.2 -0.8586 3.44 0.253 10 3 156.66 7 7 38 0 InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26+,27-,28+/m1/s1 QFAOFAWTSOFSQA-HRLARMCRSA-N O[C@@H]1C=C2CC=CC(=O)[C@@]2([C@@H]2[C@@H]1[C@@]1(O)O[C@]34[C@@H](C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@]3(CC2)O)OC(=O)[C@H]1C)C NPC312929 Physcion 1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione CHEMBL42624 10639 ZINC000003978794 27380 NPC312929 C16H12O5 284.07 -0.858 2.67 1.183 2 2 83.83 5 3 21 0 InChI=1S/C16H12O5/c1-7-3-9-13(11(17)4-7)16(20)14-10(15(9)19)5-8(21-2)6-12(14)18/h3-6,17-18H,1-2H3 FFWOKTFYGVYKIR-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C NPC46958 Physcion-8-O-Gentiobioside 1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione CHEMBL3634702 442762 ZINC000004098693 36224 NPC46958 C28H32O15 608.17 -4.3518 2.89 -1.462 12 8 242.13 17 5 43 2 InChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1 YMXXCMGLMRYEQD-BFTLVBKUSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3C(=O)c3c(C4=O)cc(cc3O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC306727 Physordin (E,4R)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-ene-1,4-diol CHEMBL1173546 46873722 UNPD74631 NPC306727 C20H34O3 322.25 1.2286 3.33 3.873 3 3 60.69 11 2 23 0 InChI=1S/C20H34O3/c1-13(7-10-21)16(22)11-15-14(2)17(23)12-18-19(3,4)8-6-9-20(15,18)5/h7,15-18,21-23H,2,6,8-12H2,1,3-5H3/b13-7+/t15-,16+,17+,18-,20+/m0/s1 BRBJHQRWXQRMLL-PQGOTGDCSA-N OC/C=C(/[C@@H](C[C@H]1C(=C)[C@H](O)C[C@@H]2[C@]1(C)CCCC2(C)C)O)\C NPC291228 Physordinose A [(2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate CHEMBL1171815 46872008 UNPD124130 NPC291228 C34H62O13 678.42 -4.2867 3.77 5.055 13 4 179.67 35 2 47 3 InChI=1S/C34H62O13/c1-7-8-9-10-11-12-13-14-15-16-27(38)45-31-30(41-19-22(2)3)28(39)25(17-35)44-33(31)47-34(21-43-24(6)37)32(42-20-23(4)5)29(40)26(18-36)46-34/h22-23,25-26,28-33,35-36,39-40H,7-21H2,1-6H3/t25-,26-,28-,29-,30+,31-,32+,33-,34+/m1/s1 VCEVJQODZQDDCZ-GJNRDOBYSA-N CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO)O[C@]1(COC(=O)C)O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO NPC308096 Physordinose B [(2R,3R,4S,5R,6R)-5-hydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropoxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate CHEMBL1171816 46872009 UNPD80671 NPC308096 C32H60O12 636.41 -4.6658 3.66 4.315 12 5 173.6 33 2 44 2 InChI=1S/C32H60O12/c1-6-7-8-9-10-11-12-13-14-15-25(36)42-29-28(39-18-21(2)3)26(37)23(16-33)41-31(29)44-32(20-35)30(40-19-22(4)5)27(38)24(17-34)43-32/h21-24,26-31,33-35,37-38H,6-20H2,1-5H3/t23-,24-,26-,27-,28+,29-,30+,31-,32+/m1/s1 LDHCLCWQACPBNN-LPNXLYBNSA-N CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO NPC184550 Physordinose C [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-2-(acetyloxymethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate CHEMBL1171817 46872116 UNPD117784 NPC184550 C30H54O13 622.36 -5.1774 3.33 3.887 13 5 190.67 31 2 43 2 InChI=1S/C30H54O13/c1-5-6-7-8-9-10-11-12-13-14-23(34)41-27-26(38-17-19(2)3)24(35)21(15-31)40-29(27)43-30(18-39-20(4)33)28(37)25(36)22(16-32)42-30/h19,21-22,24-29,31-32,35-37H,5-18H2,1-4H3/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1 WCUYNFHBYFOUKI-UTGHZIEOSA-N CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO)O[C@]1(COC(=O)C)O[C@@H]([C@H]([C@@H]1O)O)CO NPC185419 Physordinose D [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(2-methylpropoxy)oxan-3-yl] dodecanoate CHEMBL1173479 46872117 UNPD24165 NPC185419 C28H52O12 580.35 -5.5565 3.22 3.576 12 6 184.6 29 2 40 3 InChI=1S/C28H52O12/c1-4-5-6-7-8-9-10-11-12-13-21(32)38-25-24(36-16-18(2)3)22(33)19(14-29)37-27(25)40-28(17-31)26(35)23(34)20(15-30)39-28/h18-20,22-27,29-31,33-35H,4-17H2,1-3H3/t19-,20-,22-,23-,24+,25-,26+,27-,28+/m1/s1 APUQGTNFGFBPEX-ZRVLSRDKSA-N CCCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OCC(C)C)O)CO)O[C@]1(CO)O[C@@H]([C@H]([C@@H]1O)O)CO NPC230942 Physostigmine [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate CHEMBL94 5983 ZINC000091689892 NPC230942 C15H21N3O2 275.16 1.1378 2.56 2.677 4 1 48.3 7 3 20 0 InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 PIJVFDBKTWXHHD-HIFRSBDPSA-N CN=C(Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C)O NPC127853 Phytolaccoside B (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL258392 441939 ZINC000008234239 29494 NPC127853 C36H56O11 664.38 -1.0506 4.21 3.641 11 6 183.21 18 6 47 2 InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1 SFZVDNKTWPZIJG-ACNZYQHGSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)O NPC34864 Piceatannol 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol CHEMBL69863 667639 UNPD195128 17264 NPC34864 C14H12O4 244.07 -1.3734 2.56 2.691 0 4 80.92 6 2 18 0 InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ CDRPUGZCRXZLFL-OWOJBTEDSA-N Oc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O NPC303422 Piceid (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL142652 5281718 UNPD155070 39097 NPC303422 C20H22O8 390.13 -2.66 2.78 2.328 5 6 139.84 11 3 28 1 InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1 HSTZMXCBWJGKHG-CUYWLFDKSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC209411 Picropodophyllone (5aR,8aS,9R)-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-[2]benzofuro[5,6-f][1,3]benzodioxole-5,8-dione CHEMBL82303 3083574 UNPD195786 36078 NPC209411 C22H20O8 412.12 -1.0923 3 1.212 3 0 89.52 7 5 30 0 InChI=1S/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18+,19+/m0/s1 ISCQYPPCSYRZOT-MJXNMMHHSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2C(=O)c2c1cc1OCOc1c2 NPC32373 Picropodophyllotoxin (5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one CHEMBL283120 72435 UNPD139072 NPC32373 C22H22O8 414.13 -1.5006 3 1.259 3 1 92.68 8 5 30 0 InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1 YJGVMLPVUAXIQN-HAEOHBJNSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O NPC162851 Picropolygamain (5R,5aS,8aR)-5-(1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one CHEMBL478942 10338061 UNPD175294 NPC162851 C20H16O6 352.09 -0.816 3 2.66 2 0 63.22 1 6 26 0 InChI=1S/C20H16O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-2,4-6,12,18-19H,3,7-9H2/t12-,18+,19+/m0/s1 SCTKDFCQZSBHEE-GESALYCCSA-N O=C1OC[C@H]2[C@@H]1[C@H](c1ccc3c(c1)OCO3)c1c(C2)cc2c(c1)OCO2 NPC29950 Pidolic Acid 5-oxopyrrolidine-2-carboxylic acid CHEMBL284718 499 NPC29950 C5H7NO3 129.04 -0.7317 1.57 -0.647 4 2 69.89 3 1 9 0 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9) ODHCTXKNWHHXJC-UHFFFAOYSA-N OC(=O)C1CCC(=N1)O NPC283908 Pimaric Acid (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid CHEMBL1410398 220338 ZINC000003947550 NPC283908 C20H30O2 302.22 1.7675 3.44 6.935 2 1 37.3 6 3 22 1 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1 MHVJRKBZMUDEEV-APQLOABGSA-N C=C[C@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O NPC475548 Pimelea Factor P2 CHEMBL507954 44559301 NPC475548 C37H50O9 638.35 -2.8592 4.54 7.292 9 3 127.21 12 8 46 1 InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22+,23-,25-,26+,27+,28-,29+,30-,32+,33+,34-,35?,36+,37+/m0/s1 IAPHKDDUYAWCMB-BLZWUUDBSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H]([C@@H]1[C@@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C NPC78612 Pimpinellin 5,6-dimethoxyfuro[2,3-h]chromen-2-one CHEMBL1491809 4825 ZINC000000898309 17361 NPC78612 C13H10O5 246.05 0.0123 2.34 1.246 1 0 57.9 4 3 18 0 InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3 BQPRWZCEKZLBHL-UHFFFAOYSA-N COc1c(OC)c2occc2c2c1ccc(=O)o2 NPC36616 Pinifolic Acid (1R,4aR,5S,8aR)-5-[(3S)-4-carboxy-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid CHEMBL2048915 12314311 UNPD109000 NPC36616 C20H32O4 336.23 1.1491 3.22 5.459 4 2 74.6 11 2 24 1 InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)/t13-,15-,16+,19+,20+/m0/s1 HPQKNJHVWUWAOR-QBSBYYDBSA-N OC(=O)C[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)C NPC118787 Pinnatifidanin B Ix 4-[(1R,2R)-3-hydroxy-1-methoxy-2-[2-methoxy-4-[(E)-3-methoxyprop-1-enyl]phenoxy]propyl]-2-methoxyphenol CHEMBL2430310 72189216 UNPD215185 NPC118787 C22H28O7 404.18 -0.8917 3.11 2.216 3 2 86.61 17 2 29 1 InChI=1S/C22H28O7/c1-25-11-5-6-15-7-10-18(20(12-15)27-3)29-21(14-23)22(28-4)16-8-9-17(24)19(13-16)26-2/h5-10,12-13,21-24H,11,14H2,1-4H3/b6-5+/t21-,22-/m1/s1 RZLBDMQWYCAIEA-QDWIBDRMSA-N COC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)OC)CO NPC249791 Pinnatifidanin B Viii (E)-3-[4-[(1R,2R)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-methoxypropan-2-yl]oxy-3-methoxyphenyl]prop-2-enal CHEMBL2430309 49788702 UNPD210961 NPC249791 C21H24O7 388.15 -1.1506 3 1.874 3 2 94.45 15 2 28 0 InChI=1S/C21H24O7/c1-25-18-12-15(7-8-16(18)24)21(27-3)20(13-23)28-17-9-6-14(5-4-10-22)11-19(17)26-2/h4-12,20-21,23-24H,13H2,1-3H3/b5-4+/t20-,21-/m1/s1 FFSBZOPEPNMMNU-QLAYCGNHSA-N O=C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)OC)CO NPC243083 Pinocembrin (2S)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL399910 68071 UNPD125457 NPC243083 C15H12O4 256.07 -1.3541 2.67 2.493 1 2 66.76 3 3 19 0 InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 URFCJEUYXNAHFI-ZDUSSCGKSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1 NPC97052 Pinocembrin7-O-Beta-D-Glucopyranoside (2S)-5-hydroxy-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL1083808 46881227 UNPD109987 NPC97052 C21H22O9 418.13 -3.101 2.78 1.385 6 5 145.91 9 4 30 0 InChI=1S/C21H22O9/c22-9-16-18(25)19(26)20(27)21(30-16)28-11-6-12(23)17-13(24)8-14(29-15(17)7-11)10-4-2-1-3-5-10/h1-7,14,16,18-23,25-27H,8-9H2/t14-,16+,18+,19-,20+,21+/m0/s1 GPGFGFUBECSNTG-SFTVRKLSSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O NPC161557 Pinoresinol 4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol CHEMBL487611 637584 ZINC000012153081 33413 NPC161557 C20H22O6 358.14 -2.0222 3 1.684 2 2 77.38 8 4 26 0 InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1 HGXBRUKMWQGOIE-WZBLMQSHSA-N COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O NPC22150 Pinoresinol-4-O-Beta-Monoglycoside (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL1083218 486614 ZINC000049775619 36336 NPC22150 C26H32O11 520.19 -3.7691 3.11 0.576 7 5 156.53 14 5 37 0 InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20+,21+,22-,23+,24+,25+,26+/m0/s1 QLJNETOQFQXTLI-WMYFGKAISA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC150648 Pinostrobin (2S)-5-hydroxy-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one CHEMBL254613 73201 ZINC000000391894 36754 NPC150648 C16H14O4 270.09 -0.9456 2.78 3.012 1 1 55.76 4 3 20 0 InChI=1S/C16H14O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3/t14-/m0/s1 ORJDDOBAOGKRJV-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1 NPC291789 Pinosylvin 5-[(E)-2-phenylethenyl]benzene-1,3-diol CHEMBL101506 5280457 ZINC000000901115 17406 NPC291789 C14H12O2 212.08 -0.4528 2.78 5.454 0 2 40.46 4 2 16 1 InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+ YCVPRTHEGLPYPB-VOTSOKGWSA-N Oc1cc(/C=C/c2ccccc2)cc(c1)O NPC94045 Pinosylvin Methyl Ether 3-methoxy-5-[(E)-2-phenylethenyl]phenol CHEMBL186366 5281719 ZINC000000899172 17407 NPC94045 C15H14O2 226.1 -0.0443 2.89 5.973 0 1 29.46 5 2 17 1 InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3/b8-7+ JVIXPWIEOVZVJC-BQYQJAHWSA-N COc1cc(/C=C/c2ccccc2)cc(c1)O NPC65661 Pinusolidic Acid (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid CHEMBL465159 25880646 ZINC000013780187 17409 NPC65661 C20H28O4 332.2 1.2202 3.22 4.593 4 1 63.6 7 3 24 0 InChI=1S/C20H28O4/c1-13-5-8-16-19(2,10-4-11-20(16,3)18(22)23)15(13)7-6-14-9-12-24-17(14)21/h9,15-16H,1,4-8,10-12H2,2-3H3,(H,22,23)/t15-,16+,19+,20-/m0/s1 FHQSDRHZGCMBKG-FIYPYCPBSA-N C=C1CC[C@@H]2[C@]([C@H]1CCC1=CCOC1=O)(C)CCC[C@]2(C)C(=O)O NPC252107 Piperanine (E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one CHEMBL256218 5320618 ZINC000001714287 17425 NPC252107 C17H21NO3 287.15 -1.0992 2.89 3.245 2 0 38.77 5 3 21 0 InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+ QHWOFMXDKFORMO-XVNBXDOJSA-N O=C(N1CCCCC1)/C=C/CCc1ccc2c(c1)OCO2 NPC147247 Pipercallosine (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide CHEMBL1835971 5372201 UNPD119170 NPC147247 C20H27NO3 329.2 0.5469 3.22 5.567 2 1 51.05 12 2 24 1 InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)/b6-4+,10-8+ KXYVTCVLCVPQKR-ONNLMXTPSA-N CC(CN=C(/C=C/C=C/CCCCc1ccc2c(c1)OCO2)O)C NPC256452 Piperchabamide A 1-(3-phenylpropanoyl)-2,3-dihydropyridin-6-one CHEMBL270831 44453778 ZINC000014658233 17426 NPC256452 C14H15NO2 229.11 -0.5764 2.67 3.676 3 0 37.38 4 2 17 0 InChI=1S/C14H15NO2/c16-13-8-4-5-11-15(13)14(17)10-9-12-6-2-1-3-7-12/h1-4,6-8H,5,9-11H2 GUEXEBNXDLFLBU-UHFFFAOYSA-N O=C(N1CCC=CC1=O)CCc1ccccc1 NPC99078 Piperchabamide B (2E,10E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,10-dien-1-one CHEMBL255970 44453655 ZINC000014658378 17427 NPC99078 C23H31NO3 369.23 -1.5902 3.55 6.509 2 0 38.77 10 3 27 1 InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2/b12-8+,13-9+ CHOLQJRIMZGPNC-QHKWOANTSA-N O=C(N1CCCCC1)/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2 NPC220923 Piperchabamide C (2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-1-piperidin-1-yltrideca-2,4,12-trien-1-one CHEMBL270620 44454018 UNPD69286 17428 NPC220923 C25H33NO3 395.25 -1.1224 3.77 7.203 2 0 38.77 11 3 29 2 InChI=1S/C25H33NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h6,8,10-11,14-17,20H,1-5,7,9,12-13,18-19,21H2/b8-6+,14-10+,15-11+ AVGVCMDFODSDCK-ODWZBEOQSA-N O=C(N1CCCCC1)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2 NPC156944 Piperchabamide D (2E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,10-dienamide CHEMBL258114 16041827 ZINC000014658331 17429 NPC156944 C22H31NO3 357.23 0.1641 3.44 6.999 2 1 51.05 14 2 26 2 InChI=1S/C22H31NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h9-15,18H,3-8,16-17H2,1-2H3,(H,23,24)/b11-9+,12-10+ DOGZABSTLUIXJO-WGDLNXRISA-N CC(CN=C(/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)O)C NPC136330 Piperine (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CHEMBL43185 638024 UNPD107247 NPC136330 C17H19NO3 285.14 -0.9494 2.89 3.167 2 0 38.77 4 3 21 0 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ MXXWOMGUGJBKIW-YPCIICBESA-N O=C(N1CCCCC1)/C=C/C=C/c1ccc2c(c1)OCO2 NPC123526 Piperitol 4-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol CHEMBL2011540 70695728 UNPD91820 NPC123526 C20H20O6 356.13 -1.8128 3 2.13 2 1 66.38 5 5 26 0 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m1/s1 VBIRCRCPHNUJAS-NSMLZSOPSA-N COc1cc(ccc1O)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 NPC286573 Piperkadsin A (4R)-4-[(E)-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one CHEMBL526286 11717379 ZINC000014658188 27134 NPC286573 C21H24O5 356.16 0.965 3.22 2.847 3 1 64.99 12 2 26 0 InChI=1S/C21H24O5/c1-6-7-16-13-21(26-5,20(25-4)12-18(16)23)14(2)10-15-8-9-17(22)19(11-15)24-3/h6,8-13,22H,1,7H2,2-5H3/b14-10+/t21-/m1/s1 JSWLJDNWLQCBNE-PAGBRTJLSA-N C=CCC1=C[C@](OC)(C(=CC1=O)OC)/C(=C/c1ccc(c(c1)OC)O)/C NPC37065 Piperkadsin B [(1R,2S)-2-(3,4-dimethoxy-6-oxo-1-prop-2-enylcyclohexa-2,4-dien-1-yl)-1-(3,4-dimethoxyphenyl)propyl] acetate CHEMBL498295 11510246 27133 NPC37065 C24H30O7 430.2 0.125 3.33 4.203 5 0 80.29 17 2 31 1 InChI=1S/C24H30O7/c1-8-11-24(14-21(30-7)20(29-6)13-22(24)26)15(2)23(31-16(3)25)17-9-10-18(27-4)19(12-17)28-5/h8-10,12-15,23H,1,11H2,2-7H3/t15-,23-,24?/m1/s1 SVCDSCSVRZHKRQ-PRTQWILMSA-N C=CCC1(C=C(OC)C(=CC1=O)OC)[C@@H]([C@H](c1ccc(c(c1)OC)OC)OC(=O)C)C NPC12854 Piperkadsin C (1R,6S)-6-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]-7-methoxy-6-methyl-3-prop-2-enylbicyclo[3.1.1]hepta-3,5(7)-dien-2-one CHEMBL604682 46228396 27132 NPC12854 C20H20O5 340.13 0.1248 3.11 1.589 3 1 64.99 8 3 25 0 InChI=1S/C20H20O5/c1-4-5-11-8-13-18(23-3)16(17(11)21)20(13,2)19(22)12-6-7-14-15(9-12)25-10-24-14/h4,6-9,16,19,22H,1,5,10H2,2-3H3/t16-,19+,20+/m0/s1 NOXNHMNKQIHADP-PWIZWCRZSA-N C=CCC1=CC2=C([C@H](C1=O)[C@]2(C)[C@@H](c1ccc2c(c1)OCO2)O)OC NPC90185 Piperlactam S CHEMBL497039 622222 UNPD149916 17446 NPC90185 C17H13NO4 295.08 -1.1987 2.78 2.911 1 1 59 5 4 22 0 InChI=1S/C17H13NO4/c1-21-16-13(19)8-11-14-12(18(22-2)17(11)20)7-9-5-3-4-6-10(9)15(14)16/h3-8,19H,1-2H3 LHSDJNRAZBFFLF-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1cc3n(c2=O)OC NPC207541 Piperlonguminine (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide CHEMBL253973 5320621 UNPD141179 17447 NPC207541 C16H19NO3 273.14 0.8049 2.78 3.657 2 1 51.05 8 2 20 0 InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+ WHAAPCGHVWVUEX-GGWOSOGESA-N CC(CN=C(/C=C/C=C/c1ccc2c(c1)OCO2)O)C NPC311936 Piperolactam A CHEMBL387864 3081016 ZINC000013484719 17449 NPC311936 C16H11NO3 265.07 -0.5937 2.78 3.447 2 2 62.05 4 4 20 0 InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19) KBGNBPGXVKPRQI-UHFFFAOYSA-N COc1cc2C(=Nc3c2c(c1O)c1ccccc1c3)O NPC120066 Piperonal 1,3-benzodioxole-5-carbaldehyde CHEMBL271663 8438 UNPD64754 NPC120066 C8H6O3 150.03 -0.4951 2.01 1.486 1 0 35.53 1 2 11 0 InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 SATCULPHIDQDRE-UHFFFAOYSA-N O=Cc1ccc2c(c1)OCO2 NPC45404 Piperonylic Acid 1,3-benzodioxole-5-carboxylic acid CHEMBL573781 7196 UNPD84256 33556 NPC45404 C8H6O4 166.03 -0.5425 1.9 1.072 2 1 55.76 2 2 12 0 InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10) VDVJGIYXDVPQLP-UHFFFAOYSA-N OC(=O)c1ccc2c(c1)OCO2 NPC225745 Piperrolein B (E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnon-8-en-1-one CHEMBL256214 21580213 UNPD194133 26858 NPC225745 C21H29NO3 343.21 -2.1721 3.33 5.482 2 0 38.77 9 3 25 1 InChI=1S/C21H29NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h6,10,12-13,16H,1-5,7-9,11,14-15,17H2/b10-6+ FAXXHNWVMKTOFF-UXBLZVDNSA-N O=C(N1CCCCC1)CCCCCC/C=C/c1ccc2c(c1)OCO2 NPC196609 Piperundecalidiene (2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylundeca-2,4,10-trien-1-one CHEMBL255762 44453654 UNPD8268 17457 NPC196609 C23H29NO3 367.21 -0.5464 3.55 6.065 2 0 38.77 9 3 27 1 InChI=1S/C23H29NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h4,6,8-9,12-15,18H,1-3,5,7,10-11,16-17,19H2/b6-4+,12-8+,13-9+ BADLEYLQAILHPV-AZMZBSBOSA-N O=C(N1CCCCC1)/C=C/C=C/CCCC/C=C/c1ccc2c(c1)OCO2 NPC214036 Piplartine 1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one CHEMBL465843 637858 UNPD98190 26860 NPC214036 C17H19NO5 317.13 -0.4679 2.67 1.333 3 0 65.07 9 2 23 0 InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ VABYUUZNAVQNPG-BQYQJAHWSA-N COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(c1OC)OC NPC137750 Pisiferal (4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carbaldehyde CHEMBL2385624 13785026 ZINC000013302375 17472 NPC137750 C20H28O2 300.21 0.4885 3.44 6.342 1 1 37.3 7 3 22 1 InChI=1S/C20H28O2/c1-13(2)15-10-14-6-7-18-19(3,4)8-5-9-20(18,12-21)16(14)11-17(15)22/h10-13,18,22H,5-9H2,1-4H3/t18-,20-/m0/s1 YPWYNONCSGZEQQ-ICSRJNTNSA-N O=C[C@@]12CCCC([C@@H]2CCc2c1cc(O)c(c2)C(C)C)(C)C NPC10320 Pitheduloside C (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL1765596 54581283 UNPD22571 NPC10320 C46H74O16 882.5 -2.0895 4.76 5.356 16 9 254.52 24 8 62 3 InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)61-38-35(54)33(52)32(51)26(60-38)21-59-39-36(31(50)25(48)20-58-39)62-37-34(53)30(49)24(47)19-57-37/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56)/t23-,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,43-,44+,45+,46-/m0/s1 WBBKABSSSHJZGN-WCSFHXAVSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC214368 Pitucamycin (3R,4R,5R)-2-amino-3,4-dihydroxy-5-[[8-(hydroxymethyl)-3-oxophenoxazin-2-yl]amino]-6-oxocyclohexene-1-carboxamide CHEMBL1224596 46939682 UNPD67453 NPC214368 C20H18N4O7 426.12 -4.0124 2.45 1.861 10 7 198.55 9 4 31 1 InChI=1S/C20H18N4O7/c21-15-14(20(22)30)17(27)16(19(29)18(15)28)24-8-4-10-13(5-11(8)26)31-12-2-1-7(6-25)3-9(12)23-10/h1-5,16,18-19,24-25,28-29H,6,21H2,(H2,22,30)/t16-,18+,19+/m0/s1 NURWOUVTSOIROK-QXAKKESOSA-N OCc1ccc2c(c1)nc1c(o2)cc(=O)c(c1)N[C@@H]1[C@@H](O)[C@H](O)C(=C(C1=O)C(=N)O)N NPC330016 Plakortide F methyl 2-[(3S,4S,6S)-4,6-diethyl-6-[(E)-4-ethyloct-5-enyl]dioxan-3-yl]acetate CHEMBL482405 10450815 NPC330016 C21H38O4 354.28 -0.2619 3.33 6.98 4 0 44.76 17 1 25 2 InChI=1S/C21H38O4/c1-6-10-12-17(7-2)13-11-14-21(9-4)16-18(8-3)19(24-25-21)15-20(22)23-5/h10,12,17-19H,6-9,11,13-16H2,1-5H3/b12-10+/t17?,18-,19-,21-/m0/s1 JOIXERUBSWWODE-RQGNMBLMSA-N CC/C=C/C(CCC[C@]1(CC)OO[C@H]([C@H](C1)CC)CC(=O)OC)CC NPC116229 Plantagineoside A 1,7-bis[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]heptan-3-one CHEMBL2159605 71453290 UNPD225239 NPC116229 C31H42O15 654.25 -5.9804 3.22 0.181 11 10 256.29 24 4 46 3 InChI=1S/C31H42O15/c32-13-22-24(37)26(39)28(41)30(45-22)43-20-9-6-15(11-18(20)35)3-1-2-4-17(34)8-5-16-7-10-21(19(36)12-16)44-31-29(42)27(40)25(38)23(14-33)46-31/h6-7,9-12,22-33,35-42H,1-5,8,13-14H2/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31-/m1/s1 AHSFPZHWAFXABZ-GNZBLXBPSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)CCCCC(=O)CCc2ccc(c(c2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC106944 Plantagineoside B (2S,3R,4S,5S,6R)-2-[2-hydroxy-4-[(5S)-5-hydroxy-7-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]heptyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL2159606 71449654 UNPD227327 NPC106944 C31H44O15 656.27 -6.8729 3.22 0.59 11 11 259.45 25 4 46 3 InChI=1S/C31H44O15/c32-13-22-24(37)26(39)28(41)30(45-22)43-20-9-6-15(11-18(20)35)3-1-2-4-17(34)8-5-16-7-10-21(19(36)12-16)44-31-29(42)27(40)25(38)23(14-33)46-31/h6-7,9-12,17,22-42H,1-5,8,13-14H2/t17-,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+/m0/s1 GPTLRCCVBQZPIL-BTNSERKDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)CCCC[C@@H](CCc2ccc(c(c2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC254275 Plantagineoside C (2R,3R,4S,5S,6R)-2-[(2S,4R,6S)-2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)ethyl]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL2159607 71455005 UNPD210449 NPC254275 C25H32O11 508.19 -5.1553 3 1.092 7 8 189.53 15 4 36 1 InChI=1S/C25H32O11/c26-11-21-22(31)23(32)24(33)25(36-21)35-15-9-14(4-1-12-2-5-16(27)18(29)7-12)34-20(10-15)13-3-6-17(28)19(30)8-13/h2-3,5-8,14-15,20-33H,1,4,9-11H2/t14-,15+,20-,21+,22+,23-,24+,25+/m0/s1 KNGLPVKCHBEQMT-AHVKKWOPSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H](CCc3ccc(c(c3)O)O)O[C@@H](C2)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC205195 Plantainoside D [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL452413 9986606 UNPD169589 30046 NPC205195 C29H36O16 640.2 -4.7978 2.89 -0.905 12 10 265.52 22 4 45 3 InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1 CBZYUWGJNYOKHT-ZKDZFUIGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)/C=C/c3ccc(c(c3)O)O)O[C@H]([C@@H]2O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC78363 Plantasioside [(2S,4aR,6R,7S,8S,8aR)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL228185 44423103 ZINC000028643945 27845 NPC78363 C23H24O11 476.13 -3.0507 2.78 0.62 7 6 175.37 12 4 34 1 InChI=1S/C23H24O11/c24-13-4-1-11(7-15(13)26)2-6-19(28)31-10-18-20(29)21(30)22-23(34-18)32-9-17(33-22)12-3-5-14(25)16(27)8-12/h1-8,17-18,20-27,29-30H,9-10H2/b6-2+/t17-,18-,20-,21+,22-,23-/m1/s1 PAPHRQZMDUSBBD-CILOSVJESA-N O=C(OC[C@H]1O[C@H]2OC[C@@H](O[C@@H]2[C@H]([C@@H]1O)O)c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O NPC30583 Platanic Acid (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CHEMBL80460 64980 ZINC000026472270 NPC30583 C29H46O4 458.34 0.8313 4.21 7.533 4 2 74.6 10 5 33 1 InChI=1S/C29H46O4/c1-17(30)18-9-14-29(24(32)33)16-15-27(5)19(23(18)29)7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,27)6/h18-23,31H,7-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21+,22-,23+,26-,27+,28+,29-/m0/s1 RVMPLOSJMIQORE-FUAAEJBOSA-N CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O NPC37860 Platycodin D [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1641859 162859 UNPD2595 17518 NPC37860 C57H92O28 1224.58 -7.8798 4.65 -1.541 28 17 453.28 38 10 85 3 InChI=1S/C57H92O28/c1-23-40(81-45-39(72)41(28(64)18-76-45)82-49-43(73)56(75,21-61)22-78-49)36(69)38(71)46(79-23)83-42-33(66)27(63)17-77-48(42)85-50(74)57-12-11-51(2,3)13-25(57)24-7-8-30-52(4)14-26(62)44(84-47-37(70)35(68)34(67)29(16-58)80-47)55(19-59,20-60)31(52)9-10-53(30,5)54(24,6)15-32(57)65/h7,23,25-49,58-73,75H,8-22H2,1-6H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1 CYBWUNOAQPMRBA-NDTOZIJESA-N OCC1(CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O)O)C)C NPC293031 Platycodin D2 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1641862 53317652 UNPD56547 17519 NPC293031 C63H102O33 1386.63 -9.6267 4.76 -3.507 33 20 532.43 44 11 96 3 InChI=1S/C63H102O33/c1-24-44(91-50-42(80)45(29(71)19-85-50)92-55-48(82)62(84,22-68)23-87-55)39(77)41(79)51(88-24)94-47-35(73)28(70)18-86-54(47)96-56(83)63-12-11-57(2,3)13-26(63)25-7-8-32-58(4)14-27(69)49(61(20-66,21-67)33(58)9-10-59(32,5)60(25,6)15-34(63)72)95-53-43(81)46(37(75)31(17-65)90-53)93-52-40(78)38(76)36(74)30(16-64)89-52/h7,24,26-55,64-82,84H,8-23H2,1-6H3/t24-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,58+,59+,60+,62+,63+/m0/s1 PXQNZQURQNZGKZ-MXNHKPIDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O NPC29989 Platyphyllenone (E)-1,7-bis(4-hydroxyphenyl)hept-4-en-3-one CHEMBL330645 23786382 ZINC000013378210 NPC29989 C19H20O3 296.14 -0.4081 3.22 4.631 1 2 57.53 9 2 22 0 InChI=1S/C19H20O3/c20-17(10-7-16-8-13-19(22)14-9-16)4-2-1-3-15-5-11-18(21)12-6-15/h2,4-6,8-9,11-14,21-22H,1,3,7,10H2/b4-2+ GIKJADRKBZHVCY-DUXPYHPUSA-N O=C(CCc1ccc(cc1)O)/C=C/CCc1ccc(cc1)O NPC177576 Platyphyllone (5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-one CHEMBL1087992 13347313 ZINC000013378196 17533 NPC177576 C19H22O4 314.15 -1.7887 3.11 3.293 2 3 77.76 11 2 23 0 InChI=1S/C19H22O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-4,7-10,18,20-22H,5-6,11-13H2/t18-/m0/s1 ZBFSUZGUYFFWGY-SFHVURJKSA-N O[C@H](CC(=O)CCc1ccc(cc1)O)CCc1ccc(cc1)O NPC471615 Pleconaril 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole CHEMBL29609 1684 NPC471615 C18H18F3N3O3 381.13 2.3385 2.45 5.455 1 0 74.18 13 3 27 1 InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3 KQOXLKOJHVFTRN-UHFFFAOYSA-N Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1noc(n1)C(F)(F)F NPC52198 Plenolin (1S,3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,7-b]furan-2,8-dione CHEMBL188283 442294 ZINC000004098168 NPC52198 C15H20O4 264.14 -0.0359 2.67 0.733 4 1 63.6 4 3 19 0 InChI=1S/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7-10,12-13,17H,6H2,1-3H3/t7-,8+,9+,10-,12-,13+,15+/m1/s1 ICKWITMQEROMDG-ZIXXKTFOSA-N C[C@@H]1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C NPC474866 Plukenetione A (1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione CHEMBL485750 44589660 NPC474866 C33H40O4 500.29 4.2166 4.65 8.257 4 0 68.28 15 1 37 1 InChI=1S/C33H40O4/c1-20(2)14-16-31-19-25-24(18-22(5)6)32(27(31)35,17-15-21(3)4)29(37)33(28(31)36,30(25,7)8)26(34)23-12-10-9-11-13-23/h9-15,18,24-25H,16-17,19H2,1-8H3/t24-,25+,31-,32+,33-/m0/s1 OXIJJPXPEHKVOL-JMKBALHDSA-N CC(=CC[C@]12C[C@@H]3[C@@H]([C@@](C1=O)(CC=C(C)C)C(=O)[C@](C2=O)(C3(C)C)C(=O)c1ccccc1)C=C(C)C)C NPC285829 Plumbagin 5-hydroxy-2-methylnaphthalene-1,4-dione CHEMBL295316 10205 ZINC000000058187 17554 NPC285829 C11H8O3 188.05 -0.1804 2.34 0.756 2 1 54.37 2 2 14 0 InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 VCMMXZQDRFWYSE-UHFFFAOYSA-N CC1=CC(=O)c2c(C1=O)cccc2O NPC193666 Pluviatilol 4-[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol CHEMBL2011539 70695727 UNPD62725 24273 NPC193666 C20H20O6 356.13 -1.8128 3 2.13 2 1 66.38 5 5 26 0 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19-,20+/m1/s1 VBIRCRCPHNUJAS-FQZPYLGXSA-N COc1cc(ccc1O)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 NPC183648 P-Methoxy-Acetophenone 1-(4-methoxyphenyl)ethanone CHEMBL401912 7476 UNPD143444 13820 NPC183648 C9H10O2 150.07 -0.3057 2.23 1.854 1 0 26.3 4 1 11 0 InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 NTPLXRHDUXRPNE-UHFFFAOYSA-N COc1ccc(cc1)C(=O)C NPC29536 Pmf 5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one CHEMBL2074901 493376 ZINC000002566193 16858 NPC29536 C20H20O7 372.12 -0.7626 2.89 2.236 1 0 72.45 11 3 27 0 InChI=1S/C20H20O7/c1-22-12-8-15(23-2)19-13(21)10-14(27-16(19)9-12)11-6-17(24-3)20(26-5)18(7-11)25-4/h6-10H,1-5H3 GIKVSFNAEBQLGB-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(cc2=O)c1cc(OC)c(c(c1)OC)OC NPC44836 P-Nitrophenol 4-nitrophenol CHEMBL14130 980 UNPD145573 33778 NPC44836 C6H5NO3 139.03 0.1998 1.68 1.72 0 1 63.37 3 1 10 0 InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H BTJIUGUIPKRLHP-UHFFFAOYSA-N Oc1ccc(cc1)N(=O)=O NPC303485 Podocarpusflavone A 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL220745 5320644 ZINC000043552595 17574 NPC303485 C31H20O10 552.11 -3.3605 3.77 2.821 2 5 162.98 10 6 41 0 InChI=1S/C31H20O10/c1-39-17-5-2-14(3-6-17)25-13-24(38)30-22(36)11-21(35)28(31(30)41-25)18-8-15(4-7-19(18)33)26-12-23(37)29-20(34)9-16(32)10-27(29)40-26/h2-13,32-36H,1H3 RBTRUVNXLDXHBJ-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O NPC121649 Podocarpusflavone B 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one CHEMBL144630 5320646 ZINC000003594862 17575 NPC121649 C32H22O10 566.12 -2.952 3.88 3.34 2 4 151.98 11 6 42 0 InChI=1S/C32H22O10/c1-39-17-6-3-15(4-7-17)26-14-25(38)31-23(36)12-22(35)29(32(31)42-26)19-9-16(5-8-20(19)33)27-13-24(37)30-21(34)10-18(40-2)11-28(30)41-27/h3-14,33-36H,1-2H3 GZTVUTQZSAZUIY-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)OC NPC237946 Podofilox (5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one CHEMBL61 10607 ZINC000003861806 NPC237946 C22H22O8 414.13 -1.5006 3 1.259 3 1 92.68 8 5 30 0 InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 YJGVMLPVUAXIQN-XVVDYKMHSA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O NPC56786 Podoverine A 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one CHEMBL3334619 13911680 UNPD88616 NPC56786 C21H20O7 384.12 -0.8593 3 2.743 2 4 116.45 11 3 28 0 InChI=1S/C21H20O7/c1-10(2)4-5-12-13(6-7-14(23)18(12)25)20-21(27-3)19(26)17-15(24)8-11(22)9-16(17)28-20/h4,6-9,22-25H,5H2,1-3H3 MGFXFQXRHGAKQN-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1CC=C(C)C)O)O NPC474422 Poliothyrsin [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate CHEMBL467958 44577174 NPC474422 C20H24O11 440.13 -2.9978 2.45 -0.979 9 6 183.21 13 3 31 1 InChI=1S/C20H24O11/c21-8-13-15(24)16(25)17(26)18(31-13)30-12-5-4-11(22)7-10(12)9-29-19(27)20(28)6-2-1-3-14(20)23/h2,4-7,13,15-18,21-22,24-26,28H,1,3,8-9H2/t13-,15-,16+,17-,18-,20?/m1/s1 CONBSDUUQADCJD-QZFWYPLZSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2COC(=O)C2(O)C=CCCC2=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC4958 Poliothyrsoside [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate CHEMBL512419 3084295 ZINC000040879757 NPC4958 C20H22O9 406.13 -2.747 2.67 1.799 7 5 145.91 12 3 29 0 InChI=1S/C20H22O9/c21-9-12-8-13(22)6-7-14(12)28-20-18(25)17(24)16(23)15(29-20)10-27-19(26)11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 FLROYCKIIJCTDY-BFMVXSJESA-N OCc1cc(O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O NPC76406 Poliumoside [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL499145 10373017 ZINC000095540730 NPC76406 C35H46O19 770.26 -5.5447 3.22 -0.607 15 11 304.21 26 5 54 3 InChI=1S/C35H46O19/c1-14-24(41)26(43)28(45)33(50-14)49-13-22-31(53-23(40)8-5-16-3-6-18(36)20(38)11-16)32(54-35-29(46)27(44)25(42)15(2)51-35)30(47)34(52-22)48-10-9-17-4-7-19(37)21(39)12-17/h3-8,11-12,14-15,22,24-39,41-47H,9-10,13H2,1-2H3/b8-5+/t14-,15-,22+,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1 YMWRMAOPKNYHMZ-LLVTZOIGSA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O NPC144644 Polygalacin D [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1641863 53325780 UNPD86481 17615 NPC144644 C57H92O27 1208.58 -6.7891 4.76 -0.409 27 16 433.05 37 10 84 3 InChI=1S/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52-,53-,54+,55+,56+,57+/m0/s1 BDCUGHMNUOTFKX-YJGMJMKZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC68767 Polygalacin D2 [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1641866 53325781 UNPD77324 17616 NPC68767 C63H102O32 1370.64 -8.536 4.87 -2.375 32 19 512.2 43 11 95 3 InChI=1S/C63H102O32/c1-24-44(90-50-42(79)45(29(70)20-84-50)91-55-48(81)62(83,22-67)23-86-55)39(76)41(78)51(87-24)93-47-35(72)28(69)19-85-54(47)95-56(82)63-13-12-57(2,3)14-26(63)25-8-9-33-58(4)15-27(68)49(59(5,21-66)32(58)10-11-60(33,6)61(25,7)16-34(63)71)94-53-43(80)46(37(74)31(18-65)89-53)92-52-40(77)38(75)36(73)30(17-64)88-52/h8,24,26-55,64-81,83H,9-23H2,1-7H3/t24-,26-,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-,60+,61+,62+,63+/m0/s1 DSHSDWSTXKYPEQ-DAANLMTCSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O NPC474148 Polygalatenoside A (2S,3S,4R,5S,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(phenylmethoxymethyl)oxane-3,4,5-triol CHEMBL463000 44559129 NPC474148 C19H28O10 416.17 -3.6028 2.45 -0.13 10 6 158.3 13 3 29 1 InChI=1S/C19H28O10/c20-6-11-14(21)15(22)13(9-27-11)29-19-18(25)17(24)16(23)12(28-19)8-26-7-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15-,16+,17+,18-,19-/m0/s1 JDGKZYSACWLQKT-RBRZPYPVSA-N OC[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](COCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)O NPC276061 Polygalatenoside B (2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol CHEMBL462805 44559130 28647 NPC276061 C19H28O10 416.17 -3.6028 2.45 -0.559 10 6 158.3 13 3 29 1 InChI=1S/C19H28O10/c20-6-11-14(22)15(23)13(9-26-11)29-19-17(25)18(16(24)12(7-21)28-19)27-8-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15-,16+,17-,18+,19-/m0/s1 PBKBHCJPMCMBCZ-GDLYOHBGSA-N OC[C@@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)CO)[C@H]([C@@H]([C@@H]1O)OCc1ccccc1)O NPC4370 Polygodial (1R,4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde CHEMBL254550 72503 ZINC000004098293 25227 NPC4370 C15H22O2 234.16 0.6974 2.89 4.485 2 0 34.14 5 2 17 0 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1 AZJUJOFIHHNCSV-KCQAQPDRSA-N O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O NPC14704 Polyphillin C CHEMBL395646 44429637 ZINC000253665910 17640 NPC14704 C39H62O12 722.42 -2.7167 4.43 3.67 12 6 176.76 16 8 51 2 InChI=1S/C39H62O12/c1-18-8-13-39(46-17-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-36-33(45)34(30(42)27(16-40)49-36)50-35-32(44)31(43)29(41)20(3)47-35/h6,18-20,22-36,40-45H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,38+,39-/m1/s1 OJCPWEBMROBPTK-GTCMQMDYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC200743 Polysin CHEMBL1083627 46871703 UNPD5264 NPC200743 C23H29NO 335.22 1.596 3.77 5.45 2 0 22 4 5 25 1 InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19-,22-,23+/m0/s1 NEPLKJAINOWIJL-DHNNRRLOSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2Cc2n1c1c(c2)cccc1)C)C NPC200243 Polysthicol (24S) CHEMBL225868 44423569 UNPD96911 NPC200243 C32H54O 454.42 2.3525 4.87 13.039 1 1 20.23 14 5 33 1 InChI=1S/C32H54O/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25-28(5,6)27(33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h22-27,33H,2,9-20H2,1,3-8H3/t22-,23+,24-,25+,26+,27+,29-,30+,31-,32+/m1/s1 SCZACXVTRCZQAH-MOLANHOLSA-N CC[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C NPC210623 Polysyphorin (1S,2R)-2-[2,6-dimethoxy-4-[(E)-prop-1-enyl]phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol CHEMBL460235 44559993 UNPD174200 NPC210623 C23H30O7 418.2 -0.0156 3.22 3.611 1 1 75.61 18 2 30 0 InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8-14,21,24H,1-7H3/b9-8+/t14-,21-/m1/s1 FLBWVIKFCMUTDS-IPHDZNCISA-N C/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C NPC311330 Polyveoline CHEMBL1086376 46871719 UNPD109911 NPC311330 C23H33NO 339.26 0.4324 3.77 6.426 2 2 32.26 5 5 25 1 InChI=1S/C23H33NO/c1-21(2)17-9-11-23(4)18(22(17,3)12-10-19(21)25)13-16-20(23)14-7-5-6-8-15(14)24-16/h5-8,16-20,24-25H,9-13H2,1-4H3/t16-,17-,18-,19+,20-,22-,23+/m0/s1 HVKUYPXKTAMIFI-SZKCUPFNSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2C[C@H]2[C@@H]1c1c(N2)cccc1)C)C NPC282307 Pomiferin 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one CHEMBL393136 4871 ZINC000000899897 17681 NPC282307 C25H24O6 420.16 0.7376 3.55 3.848 1 3 96.22 10 4 31 0 InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3 GHCZYXUOYFOXIP-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc(c(c1)O)O)C NPC220596 Pomiferin A [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol CHEMBL12799 15586718 ZINC000005761646 NPC220596 C20H30O 286.23 0.6925 3.55 8.253 1 1 20.23 7 3 21 1 InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18,21H,5,7,9-11,13H2,1-4H3/t18-,19-,20+/m0/s1 WSKGRAGZAQRSED-SLFFLAALSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C NPC158059 Pomolic Acid (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL486986 382831 ZINC000006003698 NPC158059 C30H48O4 472.36 1.0447 4.32 6.778 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1 ZZTYPLSBNNGEIS-OPAXANQDSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C NPC171137 Ponasterone A (2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one CHEMBL549789 115127 ZINC000004097822 NPC171137 C27H44O6 464.31 -0.7591 3.77 2.592 6 5 118.22 15 4 33 0 InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 PJYYBCXMCWDUAZ-JJJZTNILSA-N CC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C NPC167479 Pongaglabrone 2-(1,3-benzodioxol-5-yl)furo[2,3-h]chromen-4-one CHEMBL583961 10957726 ZINC000014677168 17693 NPC167479 C18H10O5 306.05 -0.9604 2.89 3.134 1 0 57.9 1 5 23 0 InChI=1S/C18H10O5/c19-13-8-16(10-1-3-15-17(7-10)22-9-21-15)23-18-11(13)2-4-14-12(18)5-6-20-14/h1-8H,9H2 OLRNTGNFKYRPHW-UHFFFAOYSA-N O=c1cc(oc2c1ccc1c2cco1)c1ccc2c(c1)OCO2 NPC263676 Pongamol (Z)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one CHEMBL458131 5320675 ZINC000100003085 17694 NPC263676 C18H14O4 294.09 -0.6717 3 4.427 2 1 59.67 6 3 22 0 InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11- IHWPQGIYXJKCOV-PTNGSMBKSA-N COc1c(ccc2c1cco2)C(=O)/C=C(/c1ccccc1)\O NPC144162 Pongavilleanine 3-(1,3-benzodioxol-5-yl)-4-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one CHEMBL1224762 46939887 ZINC000058590955 NPC144162 C22H18O6 378.11 0.2876 3.22 4.172 2 0 63.22 5 5 28 0 InChI=1S/C22H18O6/c1-22(2)9-8-13-15(28-22)7-5-14-19(13)27-21(23)18(20(14)24-3)12-4-6-16-17(10-12)26-11-25-16/h4-10H,11H2,1-3H3 VUANFQDNPKCQFM-UHFFFAOYSA-N COc1c(c2ccc3c(c2)OCO3)c(=O)oc2c1ccc1c2C=CC(O1)(C)C NPC94141 Ponicidin CHEMBL401207 44445768 NPC94141 C20H26O6 362.17 -1.5477 3 0.731 6 3 96.22 5 3 26 0 InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11+,12+,14-,15+,16?,18-,19-,20-/m0/s1 WHRDRHNMTIXZNY-AQWYIEOXSA-N C=C1[C@@H]2CC[C@@H]3[C@]4(C1=O)[C@@H]2OC1[C@@]23[C@H](O)CCC([C@H]2[C@@H]([C@]4(O)O1)O)(C)C NPC300655 Porsapogenin 8 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL526501 21638100 UNPD66001 NPC300655 C92H148O47 2004.92 -10.1782 6.41 -2.372 47 26 735.49 69 14 139 3 InChI=1S/C92H148O47/c1-14-88(10,139-81-68(117)58(107)50(99)34(3)123-81)21-15-16-33(2)75(119)131-49-26-92(85(120)138-84-74(62(111)55(104)42(29-95)129-84)137-80-69(118)71(134-78-66(115)59(108)53(102)40(27-93)126-78)70(36(5)125-80)133-77-65(114)56(105)43(30-96)128-77)38(24-86(49,6)7)37-17-18-46-89(11)22-20-48(87(8,9)45(89)19-23-90(46,12)91(37,13)25-47(92)98)132-83-73(136-79-67(116)60(109)54(103)41(28-94)127-79)63(112)57(106)44(130-83)32-122-82-72(61(110)51(100)35(4)124-82)135-76-64(113)52(101)39(97)31-121-76/h14,16-17,34-36,38-74,76-84,93-118H,1,15,18-32H2,2-13H3/b33-16+/t34-,35-,36+,38+,39-,40-,41-,42-,43+,44-,45+,46-,47-,48+,49+,50-,51+,52+,53-,54-,55-,56+,57-,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74-,76+,77+,78+,79+,80+,81+,82-,83+,84+,88-,89+,90-,91-,92-/m1/s1 TXELVMINRBTFCE-JBZAFDRPSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO NPC43589 Porsapogenin 9 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL506883 44566622 UNPD139834 NPC43589 C86H138O42 1842.87 -8.4313 6.3 -0.835 42 23 656.34 63 13 128 3 InChI=1S/C86H138O42/c1-14-82(10,128-76-64(108)55(99)48(92)33(3)114-76)21-15-16-32(2)70(110)121-47-26-86(79(111)127-78-69(59(103)52(96)40(28-88)119-78)126-75-65(109)67(124-74-63(107)56(100)51(95)39(27-87)117-74)66(35(5)116-75)123-73-61(105)53(97)41(29-89)118-73)37(24-80(47,6)7)36-17-18-44-83(11)22-20-46(81(8,9)43(83)19-23-84(44,12)85(36,13)25-45(86)91)122-72-62(106)57(101)54(98)42(120-72)31-113-77-68(58(102)49(93)34(4)115-77)125-71-60(104)50(94)38(90)30-112-71/h14,16-17,33-35,37-69,71-78,87-109H,1,15,18-31H2,2-13H3/b32-16+/t33-,34-,35+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-,52-,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,71+,72+,73+,74+,75+,76+,77-,78+,82-,83+,84-,85-,86-/m1/s1 CDUBMGLWDMHRDS-AHQAUBLKSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/C)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO NPC476289 Potassium Mikanin 3-Sulfate potassium;[5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl] sulfate CHEMBL562303 45267919 NPC476289 C18H16O10S.K 423.04 -2.3023 2.23 0.234 5 1 149.03 11 3 29 0 InChI=1S/C18H16O10S.K/c1-24-10-6-4-9(5-7-10)16-18(28-29(21,22)23)15(20)13-11(27-16)8-12(25-2)17(26-3)14(13)19;/h4-8,19H,1-3H3,(H,21,22,23);/q;+1/p-1 AHPVNBWPHPZHCI-UHFFFAOYSA-M COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OS(=O)(=O)O)[O-])OC.[K+] NPC224764 Potassium;1H-Indol-3-Yl Sulfate potassium;1H-indol-3-yl sulfate CHEMBL1452061 5177095 24038 NPC224764 C8H7NO4S.K 212 -1.6073 1.68 0.619 4 1 90.6 3 2 14 0 InChI=1S/C8H7NO4S.K/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8;/h1-5,9H,(H,10,11,12);/q;+1/p-1 MDAWATNFDJIBBD-UHFFFAOYSA-M [O-]S(=O)(=O)Oc1c[nH]c2c1cccc2.[K+] NPC267412 Praeruptorin A [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate CHEMBL2376509 38347607 ZINC000031156206 NPC267412 C21H22O7 386.14 1.7906 3 3.54 5 0 88.13 10 3 28 0 InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m0/s1 XGPBRZDOJDLKOT-NXIDYTHLSA-N C/C=C(\C(=O)O[C@H]1[C@@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C NPC164269 Praeruptorin B [8,8-dimethyl-9-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate CHEMBL3596578 5319259 NPC164269 C24H26O7 426.17 3.1344 3.33 4.537 5 0 88.13 12 3 31 0 InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7+,14-8+ PNTWXEIQXBRCPS-FNCQTZNRSA-N C/C=C(/C(=O)OC1c2c(ccc3c2oc(=O)cc3)OC(C1OC(=O)/C(=C/C)/C)(C)C)\C NPC266597 Pratol 7-hydroxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL16751 5320693 ZINC000005733557 31836 NPC266597 C16H12O4 268.07 -1.0157 2.78 3.049 1 1 55.76 4 3 20 0 InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 SQVXWIUVAILQRH-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O NPC263977 Preaustinoid A CHEMBL1911626 57398141 UNPD203919 NPC263977 C26H36O6 444.25 1.2616 3.66 4.172 6 1 97.74 10 4 32 0 InChI=1S/C26H36O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1 IRPHRMHQEPXQQF-RFMSQVAGSA-N COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@](C1=C)(C)C[C@@H]1[C@]2(C)CC[C@H]2[C@@]1(C)CCC(=O)C2(C)C NPC253043 Predicentrine (6aS)-1,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol CHEMBL404136 10042942 UNPD162500 35575 NPC253043 C20H23NO4 341.16 -0.221 3.11 1.718 1 1 51.16 8 4 25 0 InChI=1S/C20H23NO4/c1-21-6-5-11-8-15(22)20(25-4)19-13-10-17(24-3)16(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1 OUTYMWDDJORZOH-AWEZNQCLSA-N COc1cc2c(cc1OC)C[C@H]1c3c2c(OC)c(O)cc3CCN1C NPC44063 Prednisolone Acetate [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate CHEMBL1152 5834 NPC44063 C23H30O6 402.2 -0.4786 3.33 1.332 6 2 100.9 9 4 29 0 InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 LRJOMUJRLNCICJ-JZYPGELDSA-N CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C NPC221758 Pregnenolone 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone CHEMBL253363 8955 ZINC000003861150 NPC221758 C21H32O2 316.24 0.261 3.55 4.833 2 1 37.3 5 4 23 0 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 ORNBQBCIOKFOEO-QGVNFLHTSA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C NPC261453 Prenyl Caffeate 3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL471184 5281790 ZINC000001531861 17814 NPC261453 C14H16O4 248.1 0.9172 2.56 2.663 2 2 66.76 9 1 18 0 InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+ TTYOHMFLCXENHR-GQCTYLIASA-N O=C(/C=C/c1ccc(c(c1)O)O)OCC=C(C)C NPC49667 Prenylcandidusin A 7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,9-dimethoxydibenzofuran-2,3-diol CHEMBL1795461 53354806 UNPD201579 NPC49667 C25H24O6 420.16 0.2388 3.55 3.938 0 3 92.29 12 4 31 0 InChI=1S/C25H24O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)16-11-22(29-3)23-17-10-19(27)20(28)12-21(17)31-25(23)24(16)30-4/h5,7-12,26-28H,6H2,1-4H3 BNLTUQWJGCSQHG-UHFFFAOYSA-N COc1c(cc(c2c1oc1c2cc(c(c1)O)O)OC)c1ccc(c(c1)CC=C(C)C)O NPC65885 Prenylcandidusin B 2-(3-methylbut-2-enyl)-4-(1,4,7,8-tetramethoxydibenzofuran-3-yl)phenol CHEMBL1795462 53262877 UNPD201577 NPC65885 C27H28O6 448.19 1.0558 3.77 4.547 0 1 70.29 14 4 33 0 InChI=1S/C27H28O6/c1-15(2)7-8-17-11-16(9-10-20(17)28)18-12-24(31-5)25-19-13-22(29-3)23(30-4)14-21(19)33-27(25)26(18)32-6/h7,9-14,28H,8H2,1-6H3 JIAZRMIMWOXXHE-UHFFFAOYSA-N COc1cc2c(cc1OC)oc1c2c(OC)cc(c1OC)c1ccc(c(c1)CC=C(C)C)O NPC8127 Prenylcandidusin C 7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6,9-trimethoxydibenzofuran-2-ol CHEMBL1795463 53354807 UNPD201576 NPC8127 C26H26O6 434.17 0.6473 3.66 4.028 0 2 81.29 13 4 32 0 InChI=1S/C26H26O6/c1-14(2)6-7-16-10-15(8-9-19(16)27)17-12-23(30-4)24-18-11-20(28)22(29-3)13-21(18)32-26(24)25(17)31-5/h6,8-13,27-28H,7H2,1-5H3 HWBQSNYBSJLMIS-UHFFFAOYSA-N COc1cc2oc3c(c2cc1O)c(OC)cc(c3OC)c1ccc(c(c1)CC=C(C)C)O NPC13067 Prenyletin 6-hydroxy-7-(3-methylbut-2-enoxy)chromen-2-one CHEMBL607536 3873459 ZINC000003197449 NPC13067 C14H14O4 246.09 1.2234 2.56 2.289 1 1 55.76 6 2 18 0 InChI=1S/C14H14O4/c1-9(2)5-6-17-13-8-12-10(7-11(13)15)3-4-14(16)18-12/h3-5,7-8,15H,6H2,1-2H3 AWEFUQDNSBBNCR-UHFFFAOYSA-N CC(=CCOc1cc2oc(=O)ccc2cc1O)C NPC295719 Prenylterphenyllin 2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol CHEMBL1795464 23630784 UNPD201574 NPC295719 C25H26O5 406.18 0.3929 3.66 4.417 0 3 79.15 13 3 30 0 InChI=1S/C25H26O5/c1-15(2)5-6-17-13-18(9-12-21(17)27)23-22(29-3)14-20(25(30-4)24(23)28)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3 YEVBMDOXFLFVJJ-UHFFFAOYSA-N COc1cc(c2ccc(cc2)O)c(c(c1c1ccc(c(c1)CC=C(C)C)O)O)OC NPC34431 Prenylterphenyllin A 4-[2-hydroxy-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6-dimethoxyphenyl]benzene-1,2-diol CHEMBL1795458 53262866 UNPD201580 NPC34431 C25H26O6 422.17 -0.0674 3.55 3.883 0 4 99.38 14 3 31 0 InChI=1S/C25H26O6/c1-14(2)5-6-16-11-15(7-9-19(16)26)18-13-22(30-3)23(24(29)25(18)31-4)17-8-10-20(27)21(28)12-17/h5,7-13,26-29H,6H2,1-4H3 VMYTYXJHKQRPTA-UHFFFAOYSA-N COc1c(cc(c(c1O)c1ccc(c(c1)O)O)OC)c1ccc(c(c1)CC=C(C)C)O NPC73505 Prenylterphenyllin B 5-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(4-hydroxyphenyl)-3,6-dimethoxyphenol CHEMBL1795459 53356515 UNPD201575 NPC73505 C25H26O5 406.18 0.3929 3.66 4.417 0 3 79.15 13 3 30 0 InChI=1S/C25H26O5/c1-15(2)5-6-18-13-17(9-12-21(18)27)20-14-22(29-3)23(24(28)25(20)30-4)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3 IWVBXHCTGZHCPU-UHFFFAOYSA-N COc1c(cc(c(c1O)c1ccc(cc1)O)OC)c1ccc(c(c1)CC=C(C)C)O NPC165026 Prenylterphenyllin C 5-[2-hydroxy-4-(4-hydroxyphenyl)-3,6-dimethoxyphenyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol CHEMBL1795460 53354805 UNPD201578 NPC165026 C25H26O6 422.17 -0.0674 3.55 3.883 0 4 99.38 14 3 31 0 InChI=1S/C25H26O6/c1-14(2)5-6-16-11-17(12-20(27)23(16)28)22-21(30-3)13-19(25(31-4)24(22)29)15-7-9-18(26)10-8-15/h5,7-13,26-29H,6H2,1-4H3 MSCQYWSENVKIPX-UHFFFAOYSA-N COc1cc(c2ccc(cc2)O)c(c(c1c1cc(O)c(c(c1)CC=C(C)C)O)O)OC NPC119628 Primulanin CHEMBL218412 44419565 UNPD129028 26126 NPC119628 C46H74O17 898.49 -3.4114 4.65 2.453 17 9 263.75 23 9 63 2 InChI=1S/C46H74O17/c1-40(2)25-7-11-43(5)26(8-12-46-27-15-41(3,20-48)13-14-45(27,21-59-46)28(50)16-44(43,46)6)42(25,4)10-9-29(40)62-37-35(56)32(53)24(19-58-37)61-39-36(33(54)31(52)23(17-47)60-39)63-38-34(55)30(51)22(49)18-57-38/h20,22-39,47,49-56H,7-19,21H2,1-6H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,41+,42+,43-,44+,45-,46+/m1/s1 JFAKXPCWZPQXLP-KASLOCEDSA-N OC[C@H]1O[C@@H](O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC174167 Pristimerin methyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate CHEMBL54804 159516 ZINC000004097723 NPC174167 C30H40O4 464.29 2.7341 4.32 8.301 4 1 63.6 10 5 34 1 InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1 JFACETXYABVHFD-WXPPGMDDSA-N COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C NPC226108 Proanthocyanidin A1 CHEMBL450916 9872976 ZINC000044351169 NPC226108 C30H24O12 576.13 -4.8047 3.44 0.605 2 9 209.76 11 7 42 1 InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29+,30-/m0/s1 NSEWTSAADLNHNH-TXZJYACMSA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC272552 Proanthocyanidin A2 CHEMBL286933 124025 ZINC000004098619 NPC272552 C30H24O12 576.13 -4.8047 3.44 0.605 2 9 209.76 11 7 42 1 InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1 NSEWTSAADLNHNH-LSBOWGMISA-N Oc1cc(O)c2c(c1)O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC106141 Prococene I 7-methoxy-2,2-dimethylchromene CHEMBL451866 28619 UNPD152985 31837 NPC106141 C12H14O2 190.1 0.856 2.56 2.789 0 0 18.46 4 2 14 0 InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 CPTJXGLQLVPIGP-UHFFFAOYSA-N COc1ccc2c(c1)OC(C=C2)(C)C NPC194626 Prococene Ii 6,7-dimethoxy-2,2-dimethylchromene CHEMBL448964 12565 ZINC000000056510 27961 NPC194626 C13H16O3 220.11 0.8042 2.56 2.345 0 0 27.69 6 2 16 0 InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3 PTIDGSWTMLSGAH-UHFFFAOYSA-N COc1cc2OC(C)(C)C=Cc2cc1OC NPC30675 Procurcumadiol (3S,3aR,8aS)-3,3a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,4,8a-tetrahydroazulen-6-one CHEMBL2386512 14633012 ZINC000095914542 NPC30675 C15H22O3 250.16 1.6515 2.78 1.19 3 2 57.53 6 2 18 0 InChI=1S/C15H22O3/c1-9(2)11-8-15(18)12(5-6-14(15,4)17)10(3)7-13(11)16/h7,12,17-18H,5-6,8H2,1-4H3/t12-,14-,15+/m0/s1 MBUWIGIPGMJVMN-AEGPPILISA-N CC1=CC(=O)C(=C(C)C)C[C@]2([C@H]1CC[C@]2(C)O)O NPC300940 Procurcumenol (3S,3aS,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one CHEMBL2332430 189061 ZINC000100734137 NPC300940 C15H22O2 234.16 2.0906 2.89 1.671 2 1 37.3 5 2 17 0 InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m0/s1 RHBOHEXDGUVIIY-WHOFXGATSA-N CC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(C)O NPC108811 Procyanidin B1 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL504937 11250133 UNPD118048 17862 NPC108811 C30H26O12 578.14 -5.1813 3.44 0.165 2 10 220.76 13 6 42 1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1 XFZJEEAOWLFHDH-UKWJTHFESA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC236202 Procyanidin B2 (2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL38714 122738 ZINC000026490614 17855 NPC236202 C30H26O12 578.14 -5.1813 3.44 0.165 2 10 220.76 13 6 42 1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 XFZJEEAOWLFHDH-NFJBMHMQSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC98583 Procyanidin B-2 3,3'-Di-O-Gallate [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL39504 124016 ZINC000150339352 NPC98583 C44H34O20 882.16 -7.2047 4.1 1.809 4 14 354.28 23 8 64 1 InChI=1S/C44H34O20/c45-19-11-26(51)34-32(12-19)61-40(16-2-4-22(47)25(50)6-16)42(64-44(60)18-9-30(55)38(58)31(56)10-18)36(34)35-27(52)14-23(48)20-13-33(62-43(59)17-7-28(53)37(57)29(54)8-17)39(63-41(20)35)15-1-3-21(46)24(49)5-15/h1-12,14,33,36,39-40,42,45-58H,13H2/t33-,36-,39-,40-,42-/m1/s1 KTLUHRSHFRODPS-RIQPQZJCSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1ccc(c(c1)O)O NPC58190 Procyanidin B3 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL501490 146798 ZINC000042804873 31840 NPC58190 C30H26O12 578.14 -5.1813 3.44 0.165 2 10 220.76 13 6 42 1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1 XFZJEEAOWLFHDH-AVFWISQGSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC294558 Procyanidin B5 (2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL506487 124017 ZINC000042835384 NPC294558 C30H26O12 578.14 -5.1813 3.44 0.165 2 10 220.76 13 6 42 1 InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29-,30-/m1/s1 GMISZFQPFDAPGI-CVJZBMGUSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc2c(c1O)C[C@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC279406 Procyanidin C1 (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol CHEMBL290632 169853 ZINC000096095372 29144 NPC279406 C45H38O18 866.21 -7.8686 4.43 -0.076 3 15 331.14 20 9 63 1 InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1 MOJZMWJRUKIQGL-XILRTYJMSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O NPC307176 Progesterone (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CHEMBL103 5994 UNPD140981 NPC307176 C21H30O2 314.22 0.9172 3.55 4.826 2 0 34.14 4 4 23 0 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 RJKFOVLPORLFTN-LEKSSAKUSA-N O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C NPC245346 Proline pyrrolidin-1-ium-2-carboxylate CHEMBL72275 25246272;614 NPC245346 C5H9NO2 115.06 -1.3817 1.68 -0.185 3 2 49.33 2 1 8 0 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) ONIBWKKTOPOVIA-UHFFFAOYSA-N OC(=O)C1CCCN1 NPC118804 Pronuciferine CHEMBL237766 200480 UNPD77561 NPC118804 C19H21NO3 311.15 0.3797 3.11 1.662 2 0 38.77 5 4 23 0 InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m1/s1 WUYQEGNOQLRQAQ-CQSZACIVSA-N COc1c(OC)cc2c3c1C1(C=CC(=O)C=C1)C[C@H]3N(CC2)C NPC34153 Prop-2-Yn-1-Ol prop-2-yn-1-ol CHEMBL1563026 7859 NPC34153 C3H4O 56.03 0.3162 1.68 -0.231 1 1 20.23 1 0 4 0 InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2 TVDSBUOJIPERQY-UHFFFAOYSA-N OCC#C NPC1502 Propionaldehyde propanal CHEMBL275626 527 UNPD63636 33163 NPC1502 C3H6O 58.04 -0.1063 1.68 0.587 1 0 17.07 2 0 4 0 InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 NBBJYMSMWIIQGU-UHFFFAOYSA-N CCC=O NPC41594 Propoxur (2-propan-2-yloxyphenyl) N-methylcarbamate CHEMBL446060 4944 ZINC000001590885 NPC41594 C11H15NO3 209.11 0.1333 2.23 3.236 2 1 51.05 8 1 15 0 InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13) ISRUGXGCCGIOQO-UHFFFAOYSA-N CN=C(Oc1ccccc1OC(C)C)O NPC318591 Propranolol 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CHEMBL27 4946 NPC318591 C16H21NO2 259.16 -1.0098 2.89 4.053 2 2 41.49 9 2 19 0 InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 AQHHHDLHHXJYJD-UHFFFAOYSA-N OC(COc1cccc2c1cccc2)CNC(C)C NPC92754 Propyl Benzoate propyl benzoate CHEMBL1355077 16846 UNPD137764 NPC92754 C10H12O2 164.08 -0.3162 2.34 3.768 2 0 26.3 5 1 12 0 InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 UDEWPOVQBGFNGE-UHFFFAOYSA-N CCCOC(=O)c1ccccc1 NPC304929 Propyl Gallate propyl 3,4,5-trihydroxybenzoate CHEMBL7983 4947 ZINC000001532172 34472 NPC304929 C10H12O5 212.07 -1.6971 2.01 1.104 2 3 86.99 8 1 15 0 InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 ZTHYODDOHIVTJV-UHFFFAOYSA-N CCCOC(=O)c1cc(O)c(c(c1)O)O NPC114270 Propylene Glycol propane-1,2-diol CHEMBL286398 1030 36641 NPC114270 C3H8O2 76.05 -0.9081 1.57 -0.748 2 2 40.46 4 0 5 0 InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 DNIAPMSPPWPWGF-UHFFFAOYSA-N OCC(O)C NPC94298 Propylparaben propyl 4-hydroxybenzoate CHEMBL194014 7175 UNPD99753 NPC94298 C10H12O3 180.08 -0.7765 2.23 2.172 2 1 46.53 6 1 13 0 InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3 QELSKZZBTMNZEB-UHFFFAOYSA-N CCCOC(=O)c1ccc(cc1)O NPC99627 Prosaikogenin A (2R,3R,4S,5R,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-methyloxane-3,4,5-triol CHEMBL3613728 10009004 UNPD171518 NPC99627 C36H58O8 618.41 -0.3847 4.54 5.936 8 6 139.84 17 6 44 2 InChI=1S/C36H58O8/c1-20-27(40)28(41)29(42)30(43-20)44-26-11-12-32(4)23(33(26,5)18-37)10-13-34(6)24(32)9-8-21-22-16-31(2,3)14-15-36(22,19-38)25(39)17-35(21,34)7/h8-9,20,23-30,37-42H,10-19H2,1-7H3/t20-,23-,24-,25+,26+,27+,28+,29-,30+,32+,33+,34-,35-,36-/m1/s1 UAUUFLADFXKYAU-AKICHWIXSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2C=CC2=C3[C@]([C@H](C[C@@]12C)O)(CO)CCC(C3)(C)C)C)C)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O NPC183816 Prosapogenin 10 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL506394 44566623 UNPD45115 NPC183816 C86H138O43 1858.86 -9.522 6.19 -1.872 43 24 676.57 64 13 129 3 InChI=1S/C86H138O43/c1-13-82(9,129-76-64(109)55(100)48(93)32(2)115-76)20-14-15-35(26-87)70(111)122-47-25-86(79(112)128-78-69(59(104)52(97)40(28-89)120-78)127-75-65(110)67(125-74-63(108)56(101)51(96)39(27-88)118-74)66(34(4)117-75)124-73-61(106)53(98)41(29-90)119-73)37(23-80(47,5)6)36-16-17-44-83(10)21-19-46(81(7,8)43(83)18-22-84(44,11)85(36,12)24-45(86)92)123-72-62(107)57(102)54(99)42(121-72)31-114-77-68(58(103)49(94)33(3)116-77)126-71-60(105)50(95)38(91)30-113-71/h13,15-16,32-34,37-69,71-78,87-110H,1,14,17-31H2,2-12H3/b35-15+/t32-,33-,34+,37+,38-,39-,40-,41+,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-,52-,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,71+,72+,73+,74+,75+,76+,77-,78+,82-,83+,84-,85-,86-/m1/s1 XSYZYNNFQKBTTB-JUWYEDLKSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23C[C@H](OC(=O)/C(=C/CC[C@](O[C@@H]4O[C@H](C)[C@H]([C@@H]([C@H]4O)O)O)(C=C)C)/CO)C(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO NPC45606 Prosapogenin 11 [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL525241 44566624 UNPD59799 NPC45606 C86H138O41 1826.87 -7.8582 6.41 0.188 41 22 636.11 62 13 127 3 InChI=1S/C86H138O41/c1-14-82(10,127-76-64(107)55(98)48(91)34(3)113-76)21-15-16-33(2)70(109)120-47-27-86(79(110)126-78-69(59(102)52(95)41(29-88)118-78)125-75-65(108)67(123-74-63(106)56(99)51(94)40(28-87)116-74)66(36(5)115-75)122-73-61(104)53(96)42(30-89)117-73)25-24-84(12)37(38(86)26-80(47,6)7)17-18-45-83(11)22-20-46(81(8,9)44(83)19-23-85(45,84)13)121-72-62(105)57(100)54(97)43(119-72)32-112-77-68(58(101)49(92)35(4)114-77)124-71-60(103)50(93)39(90)31-111-71/h14,16-17,34-36,38-69,71-78,87-108H,1,15,18-32H2,2-13H3/b33-16+/t34-,35-,36+,38+,39-,40-,41-,42+,43-,44+,45-,46+,47+,48-,49+,50+,51-,52-,53+,54-,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68-,69-,71+,72+,73+,74+,75+,76+,77-,78+,82-,83+,84-,85-,86-/m1/s1 ZHIRJRBJZYRFEI-BNIKXQDUSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](CO[C@@H]5O[C@H](C)[C@@H]([C@@H]([C@H]5O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O)O)O)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC([C@H](C2)OC(=O)/C(=C/CC[C@](O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)O)O)(C=C)C)/C)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO NPC192006 Prostaglandin A1 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid CHEMBL1084644 5281912 UNPD47891 NPC192006 C20H32O4 336.23 -2.3267 3.22 4.332 4 2 74.6 16 1 24 1 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 BGKHCLZFGPIKKU-LDDQNKHRSA-N CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O NPC227396 Prostaglandin B1 7-[2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopenten-1-yl]heptanoic acid CHEMBL1561148 5280388 UNPD14362 NPC227396 C20H32O4 336.23 -2.5282 3.22 3.86 4 2 74.6 16 1 24 1 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 YBHMPNRDOVPQIN-VSOYFRJCSA-N CCCCC[C@@H](/C=C/C1=C(CCCCCCC(=O)O)C(=O)CC1)O NPC153036 Prostratin CHEMBL170518 454217 ZINC000003915682 NPC153036 C22H30O6 390.2 -0.1509 3.22 0.289 6 3 104.06 11 4 28 0 InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 BOJKFRKNLSCGHY-HXGSDTCMSA-N OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C NPC197252 Prostratol (2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL561966 45268825 UNPD112445 NPC197252 C30H36O4 460.26 4.2781 4.32 6.27 1 2 66.76 15 3 34 1 InChI=1S/C30H36O4/c1-18(2)7-10-21-15-22(12-14-26(21)31)28-17-27(32)25-16-23(11-8-19(3)4)29(33)24(30(25)34-28)13-9-20(5)6/h7-9,12,14-16,28,31,33H,10-11,13,17H2,1-6H3/t28-/m0/s1 PEALLWJXGZSLMC-NDEPHWFRSA-N CC(=CCc1c2O[C@@H](CC(=O)c2cc(c1O)CC=C(C)C)c1ccc(c(c1)CC=C(C)C)O)C NPC160972 Protoapigenone 5,7-dihydroxy-2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)chromen-4-one CHEMBL414890 11644907 UNPD123626 NPC160972 C15H10O6 286.05 -1.711 2.45 -0.222 3 3 104.06 4 3 21 0 InChI=1S/C15H10O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(18)5-9(17)6-12(14)21-13/h1-7,17-18,20H DLMOVPAUHQQYHA-UHFFFAOYSA-N O=C1C=CC(C=C1)(O)c1cc(=O)c2c(o1)cc(cc2O)O NPC278102 Protocatechualdehyde 3,4-dihydroxybenzaldehyde CHEMBL222021 8768 ZINC000000013245 25913 NPC278102 C7H6O3 138.03 -1.113 1.9 0.95 1 2 57.53 3 1 10 0 InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H IBGBGRVKPALMCQ-UHFFFAOYSA-N O=Cc1ccc(c(c1)O)O NPC156654 Protocatechuic Acid 3,4-dihydroxybenzoic acid CHEMBL37537 72 UNPD60430 40317 NPC156654 C7H6O4 154.03 -1.1604 1.79 0.536 2 3 77.76 4 1 11 0 InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) YQUVCSBJEUQKSH-UHFFFAOYSA-N OC(=O)c1ccc(c(c1)O)O NPC19841 Protolichesterinic Acid (2S,3R)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid CHEMBL490329 468953 UNPD157807 NPC19841 C19H32O4 324.23 -3.4188 3.11 6.573 4 1 63.6 15 1 23 2 InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17+/m0/s1 WZYZDHVPSZCEEP-DLBZAZTESA-N CCCCCCCCCCCCC[C@@H]1OC(=O)C(=C)[C@H]1C(=O)O NPC86469 Protopine CHEMBL486179 185559 ZINC000031502517 18043 NPC86469 C20H19NO5 353.13 -0.4401 3 1.86 2 0 57.23 1 5 26 0 InChI=1S/C20H19NO5/c1-21-3-2-12-5-17-20(26-11-23-17)8-15(12)16(22)4-13-6-18-19(25-10-24-18)7-14(13)9-21/h5-8H,2-4,9-11H2,1H3 ZAALQOFZFANFTF-UHFFFAOYSA-N CN1CCc2cc3OCOc3cc2C(=O)Cc2c(C1)cc1OCOc1c2 NPC223592 Protosappanin A CHEMBL447427 128001 ZINC000006093689 17974 NPC223592 C15H12O5 272.07 -1.9658 2.56 0.812 1 3 86.99 3 3 20 0 InChI=1S/C15H12O5/c16-9-1-2-11-12-6-14(19)13(18)4-8(12)3-10(17)7-20-15(11)5-9/h1-2,4-6,16,18-19H,3,7H2 MUKYVRVYBBYJSI-UHFFFAOYSA-N O=C1COc2cc(O)ccc2c2c(C1)cc(O)c(c2)O NPC11379 Protostemodiol (5Z)-5-[(2S)-2-[(3S,8S,9R,9aS)-8-hydroxy-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-9-yl]-1-hydroxypropylidene]-4-methoxy-3-methylfuran-2-one CHEMBL404867 54714180 UNPD57399 NPC11379 C23H33NO7 435.23 -1.7201 3.11 1.955 8 2 105.53 10 4 31 0 InChI=1S/C23H33NO7/c1-11-10-17(30-22(11)27)14-7-8-15-18(16(25)6-5-9-24(14)15)12(2)19(26)21-20(29-4)13(3)23(28)31-21/h11-12,14-18,25-26H,5-10H2,1-4H3/b21-19-/t11-,12-,14-,15-,16-,17-,18+/m0/s1 OYRUSEHZRBXHJH-SXKCXTSXSA-N COC1=C(C)C(=O)O/C/1=C(/[C@H]([C@H]1[C@@H](O)CCCN2[C@H]1CC[C@H]2[C@@H]1C[C@@H](C(=O)O1)C)C)\O NPC5284 Protoxylocarpin G [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate CHEMBL1075701 44614139 UNPD164438 NPC5284 C32H48O6 528.35 1.6883 4.32 4.16 6 2 93.06 15 5 38 0 InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(34)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(37-17-19)27(35)29(4,5)36/h10,12,14,19-21,23-24,26-27,35-36H,9,11,13,15-17H2,1-8H3/t19-,20+,21-,23-,24+,26-,27+,30+,31-,32+/m1/s1 GYXZUMLIUNJOEV-KGFLTEPUSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@H]1CO[C@H](C1)[C@@H](C(O)(C)C)O)(C)C=CC(=O)C2(C)C NPC303644 Prunetin 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one CHEMBL491174 5281804 ZINC000018847044 36230 NPC303644 C16H12O5 284.07 -1.6391 2.67 2.031 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 KQMVAGISDHMXJJ-UHFFFAOYSA-N COc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O NPC73511 Prunetrin 5-hydroxy-7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one CHEMBL1568702 16398538 UNPD119485 NPC73511 C22H22O10 446.12 -3.386 2.78 0.923 6 5 155.14 11 4 32 0 InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 OFUWGCQDMVDLIR-RECXWPGBSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC39351 Prunin (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one CHEMBL469654 92794 ZINC000004097895 38806 NPC39351 C21H22O10 434.12 -3.5613 2.67 -0.211 6 6 166.14 10 4 31 1 InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 DLIKSSGEMUFQOK-SFTVRKLSSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC200964 Pseudacyclin A (2S,3S)-2-acetamido-N-[(3R,6S,12S,15S,18S)-3-benzyl-12,15-bis[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylpentanamide CHEMBL1163206 46848855 UNPD46466 NPC200964 C39H61N7O7 739.46 -3.6576 4.21 6.461 14 6 215.85 24 3 53 4 InChI=1S/C39H61N7O7/c1-8-23(4)31-36(50)40-20-14-18-28(42-37(51)32(24(5)9-2)41-26(7)47)34(48)43-29(22-27-16-12-11-13-17-27)39(53)46-21-15-19-30(46)35(49)44-33(25(6)10-3)38(52)45-31/h11-13,16-17,23-25,28-33H,8-10,14-15,18-22H2,1-7H3,(H,40,50)(H,41,47)(H,42,51)(H,43,48)(H,44,49)(H,45,52)/t23-,24-,25-,28-,29+,30-,31-,32-,33-/m0/s1 RGAWRDNXJUOZMG-XACDJEMLSA-N CC[C@@H]([C@@H](C(=N[C@H]1CCCN=C(O)[C@@H](N=C(O)[C@@H](N=C([C@H]2N(C(=O)[C@H](N=C1O)Cc1ccccc1)CCC2)O)[C@H](CC)C)[C@H](CC)C)O)N=C(O)C)C NPC35544 Pseudobaptogenin 3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-4-one CHEMBL486176 5281805 ZINC000018847051 18006 NPC35544 C16H10O5 282.05 -1.4297 2.67 2.477 1 1 64.99 2 4 21 0 InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2 KNJNBKINYHZUGC-UHFFFAOYSA-N Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCO2 NPC291551 Pseudocardatolide C CHEMBL507953 467236 UNPD163536 NPC291551 C20H22O5 342.15 1.0937 3.11 2.472 2 1 64.99 6 4 25 0 InChI=1S/C20H22O5/c1-9-8-13(21)24-17-12-6-7-20(4,5)25-18(12)15-16(22)10(2)11(3)23-19(15)14(9)17/h6-8,10-11,16,22H,1-5H3/t10-,11+,16-/m1/s1 AAPFBQWCKBJQGL-OHUAYANFSA-N C[C@@H]1[C@H](C)Oc2c([C@@H]1O)c1OC(C)(C)C=Cc1c1c2c(C)cc(=O)o1 NPC147000 Pseudoephedrine (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol CHEMBL1590 7028 ZINC000000020259 NPC147000 C10H15NO 165.12 -0.8279 2.34 2.52 2 2 32.26 6 1 12 0 InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1 KWGRBVOPPLSCSI-WCBMZHEXSA-N CN[C@H]([C@H](c1ccccc1)O)C NPC301449 Pseudoginsenoside Rt1 (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL1288834 52942904 NPC301449 C47H74O18 926.49 -2.6555 4.65 5.501 18 10 291.82 26 8 65 3 InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38+,39-,40+,44-,45+,46+,47-/m0/s1 YTPBUIWNJRGZFW-PHOTXNDESA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC297263 Pseudoginsenoside Rt1 Methyl Ester methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylate CHEMBL1288833 52946982 NPC297263 C48H76O18 940.5 -2.4045 4.76 5.822 18 9 280.82 27 8 66 3 InChI=1S/C48H76O18/c1-43(2)15-17-48(42(59)66-40-35(57)31(53)30(52)25(20-49)62-40)18-16-46(6)22(23(48)19-43)9-10-27-45(5)13-12-28(44(3,4)26(45)11-14-47(27,46)7)63-41-37(33(55)32(54)36(64-41)38(58)60-8)65-39-34(56)29(51)24(50)21-61-39/h9,23-37,39-41,49-57H,10-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33-,34+,35+,36-,37+,39+,40-,41+,45-,46+,47+,48-/m0/s1 UTOALNGAUDOJKI-GANPFLBASA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC56593 Pseudoguaianolide (3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one CHEMBL1165514 10399864 UNPD122707 NPC56593 C15H22O3 250.16 0.4693 2.78 2.306 3 1 46.53 3 3 18 0 InChI=1S/C15H22O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-13,16H,2,4-7H2,1,3H3/t8-,10-,11+,12+,13+,15+/m1/s1 BOPADYWRUULRBD-MBICNOSFSA-N C=C1C(=O)O[C@@H]2[C@@H]1C[C@]1(C)[C@@H](O)CC[C@H]1[C@@H](C2)C NPC290194 Pseudohypericin CHEMBL1614664 5281751 ZINC000003917574 18014 NPC290194 C30H16O9 520.08 -3.0961 3.77 -0.248 3 7 175.75 9 8 39 1 InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31-37H,6H2,1H3 YXBUQQDFTYOHQI-UHFFFAOYSA-N OCc1cc(O)c2c3c1c1c(C)cc(c4c1c1c3c3c(C2=O)c(O)cc(c3c2c1c(C4=O)c(O)cc2O)O)O NPC67493 Pseudoivalin (3aR,8R,8aR,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one CHEMBL3593384 257279 ZINC000004098170 18015 NPC67493 C15H20O3 248.14 0.8857 2.78 0.811 3 1 46.53 3 3 18 0 InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15-/m1/s1 CLYBLORMANTURF-RGCMKSIDSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1C(=C(C2)C)CC[C@@]1(C)O NPC9812 Pseudolaric Acid A CHEMBL222473 6436278 ZINC000005767598 NPC9812 C22H28O6 388.19 2.0351 3.22 2.51 6 1 89.9 10 3 28 0 InChI=1S/C22H28O6/c1-14-7-11-21-12-9-17(22(21,13-8-14)27-16(3)23)20(4,28-19(21)26)10-5-6-15(2)18(24)25/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,24,25)/b10-5+,15-6+/t17-,20+,21+,22-/m0/s1 GOHMRMDXUXWCDQ-MPVZDDSSSA-N CC1=CC[C@@]23[C@@](CC1)(OC(=O)C)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)\C NPC66110 Pseudolaric Acid B CHEMBL218534 6475943 ZINC000005767600 18019 NPC66110 C23H28O8 432.18 1.4043 3.11 1.587 8 1 116.2 12 3 31 0 InChI=1S/C23H28O8/c1-14(18(25)26)6-5-10-21(3)17-9-12-22(20(28)31-21)11-7-16(19(27)29-4)8-13-23(17,22)30-15(2)24/h5-7,10,17H,8-9,11-13H2,1-4H3,(H,25,26)/b10-5+,14-6+/t17-,21+,22+,23-/m0/s1 VDGOFNMYZYBUDT-YDRCMHEVSA-N COC(=O)C1=CC[C@@]23[C@@](CC1)(OC(=O)C)[C@@H](CC2)[C@@](OC3=O)(C)/C=C/C=C(/C(=O)O)\C NPC309190 Pseudolaric Acid G CHEMBL222475 10894737 UNPD187531 18026 NPC309190 C22H28O7 404.18 1.01 3.11 1.113 7 2 110.13 11 3 29 0 InChI=1S/C22H28O7/c1-13-7-11-22(28-15(3)23)17-8-10-21(22,12-16(13)24)19(27)29-20(17,4)9-5-6-14(2)18(25)26/h5-7,9,16-17,24H,8,10-12H2,1-4H3,(H,25,26)/b9-5+,14-6+/t16-,17+,20-,21+,22+/m1/s1 GFNSUMXEBWZIRI-OXLLHMEESA-N CC(=O)O[C@@]12CC=C([C@@H](C[C@@]32CC[C@H]1[C@@](C)(/C=C/C=C(/C(=O)O)\C)OC3=O)O)C NPC205167 Pseudolycorine CHEMBL586091 443689 ZINC000004102397 NPC205167 C16H19NO4 289.13 -1.3258 2.67 -0.243 3 3 73.16 5 4 21 0 InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/m0/s1 CKAHWDNDUGDSLE-ARLBYUKCSA-N COc1cc2CN3CCC4=C[C@@H]([C@H]([C@@H](c2cc1O)[C@H]34)O)O NPC470378 Pseurata A CHEMBL2021470 70691855 NPC470378 C20H30O4 334.21 -0.4941 3.22 1.541 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12?,13+,14+,15+,17+,19-,20-/m0/s1 BAXVJERFBZODKZ-UKZCGEBOSA-N C=C1[C@@H]2CCC3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](C1(C)C)O NPC216114 Pseurata C CHEMBL483119 14756333 ZINC000040943150 18063 NPC216114 C22H30O6 390.2 -0.6938 3.22 0.741 6 2 100.9 8 4 28 0 InChI=1S/C22H30O6/c1-10-17-12(24)8-14-21(5)7-6-16(28-11(2)23)20(3,4)13(21)9-15(25)22(14,18(10)26)19(17)27/h13-17,19,25,27H,1,6-9H2,2-5H3/t13-,14+,15-,16+,17-,19-,21-,22+/m1/s1 VXFWYBMANDCLHW-KKLUHXGFSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]13[C@H]2CC(=O)[C@H]([C@H]1O)C(=C)C3=O)O)C NPC51146 Psoralen furo[3,2-g]chromen-7-one CHEMBL164660 6199 ZINC000000120283 18072 NPC51146 C11H6O3 186.03 0.1159 2.34 2.134 1 0 39.44 0 3 14 0 InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H ZCCUUQDIBDJBTK-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2)cco1 NPC10576 Psoromic Acid 10-formyl-9-hydroxy-3-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid CHEMBL176570 23725 ZINC000001598047 31859 NPC10576 C18H14O8 358.07 0.0945 2.56 2.677 4 2 119.36 8 3 26 0 InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22) FUCWJKJZOHOLEO-UHFFFAOYSA-N COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(O2)c(C=O)c(cc1C)O NPC300798 Pterocarpin CHEMBL242128 1715306 ZINC000002048856 24181 NPC300798 C17H14O5 298.08 -1.0076 2.78 2.316 0 0 46.15 2 5 22 0 InChI=1S/C17H14O5/c1-18-9-2-3-10-13(4-9)19-7-12-11-5-15-16(21-8-20-15)6-14(11)22-17(10)12/h2-6,12,17H,7-8H2,1H3/t12-,17-/m0/s1 YLZYAUCOYZKLMA-SJCJKPOMSA-N COc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1 NPC83774 Pterocellin A 8-methoxy-1-(2-methylpropyl)pyrido[4,3-b]indolizine-5,7-dione CHEMBL403751 9971118 UNPD8112 NPC83774 C16H16N2O3 284.12 -0.5166 2.67 3.052 5 0 59.5 6 3 21 0 InChI=1S/C16H16N2O3/c1-9(2)6-11-15-10(4-5-17-11)16(20)12-7-13(19)14(21-3)8-18(12)15/h4-5,7-9H,6H2,1-3H3 BTUUUXQHYCECEX-UHFFFAOYSA-N COc1cn2c3c(nccc3C(=O)c2cc1=O)CC(C)C NPC73994 Pterocellin B 1-benzyl-8-methoxypyrido[4,3-b]indolizine-5,7-dione CHEMBL403752 10426008 UNPD114174 NPC73994 C19H14N2O3 318.1 -0.8307 3 4.882 5 0 59.5 4 4 24 0 InChI=1S/C19H14N2O3/c1-24-17-11-21-15(10-16(17)22)19(23)13-7-8-20-14(18(13)21)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3 SKYCQYHSCUMMRT-UHFFFAOYSA-N COc1cn2c3c(nccc3C(=O)c2cc1=O)Cc1ccccc1 NPC295977 Pterolinus K 7-hydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxyphenanthrene-1,4-dione CHEMBL1829656 53388317 UNPD202869 NPC295977 C23H18O7 406.11 -1.6893 3.22 2.171 3 2 102.29 9 4 30 0 InChI=1S/C23H18O7/c1-28-19-5-4-11(6-17(19)25)12-7-15-16(24)10-21(30-3)23(27)22(15)14-9-20(29-2)18(26)8-13(12)14/h4-10,25-26H,1-3H3 GKGJEHWLTNMFNY-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)c1cc(OC)c(cc1c(c2)c1ccc(c(c1)O)OC)O NPC165389 Pterolinus L (E)-3-(2,5-dihydroxy-4-methoxyphenyl)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one CHEMBL1829657 53388318 UNPD202868 NPC165389 C17H16O6 316.09 -1.3872 2.67 1.236 1 3 96.22 10 2 23 0 InChI=1S/C17H16O6/c1-22-16-6-4-10(7-14(16)20)12(18)5-3-11-8-15(21)17(23-2)9-13(11)19/h3-9,19-21H,1-2H3/b5-3+ LHLLBACWHOWRGG-HWKANZROSA-N COc1ccc(cc1O)C(=O)/C=C/c1cc(O)c(cc1O)OC NPC112903 Pterosin Z 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one CHEMBL567819 134977 ZINC000006070275 18147 NPC112903 C15H20O2 232.15 2.1975 2.89 2.865 2 1 37.3 7 2 17 0 InChI=1S/C15H20O2/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7,16H,5-6,8H2,1-4H3 YKQBHPHKXJKKAB-UHFFFAOYSA-N OCCc1c(C)cc2c(c1C)C(=O)C(C2)(C)C NPC180508 Pterostilbene 4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol CHEMBL83527 5281727 ZINC000000899213 NPC180508 C16H16O3 256.11 -0.0961 2.89 4.474 0 1 38.69 7 2 19 0 InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+ VLEUZFDZJKSGMX-ONEGZZNKSA-N COc1cc(/C=C/c2ccc(cc2)O)cc(c1)OC NPC127888 Pteryxin [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate CHEMBL71876 5320509 ZINC000003984029 NPC127888 C21H22O7 386.14 1.7906 3 3.54 5 0 88.13 10 3 28 0 InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19-/m1/s1 LYUZYPKZQDYMEE-CCGSVPMNSA-N C/C=C(/C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)\C NPC178048 Puberulin C [(1R,5R,6S,7S,8S)-7-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6-methyl-2-oxo-5-prop-2-enyl-8-bicyclo[3.2.1]oct-3-enyl] acetate CHEMBL519704 10385474 UNPD46137 NPC178048 C22H26O6 386.17 -0.4216 3.22 3.014 4 1 82.06 12 3 28 0 InChI=1S/C22H26O6/c1-6-9-22-11-17(27-5)20(25)19(21(22)28-13(3)23)18(12(22)2)14-7-8-15(24)16(10-14)26-4/h6-8,10-12,18-19,21,24H,1,9H2,2-5H3/t12-,18+,19-,21-,22-/m0/s1 ZCLWBGXLYWCXHJ-OEYDJLRNSA-N C=CC[C@]12C=C(OC)C(=O)[C@@H]([C@@H]2OC(=O)C)[C@H]([C@@H]1C)c1ccc(c(c1)OC)O NPC124478 Puerarin 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one CHEMBL486386 5281807 ZINC000004098745 NPC124478 C21H20O9 416.11 -3.823 2.78 0.4 6 6 156.91 9 4 30 1 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 HKEAFJYKMMKDOR-VPRICQMDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O NPC474371 Pulchellamine C (2S)-1-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4-(2,3-dihydroxy-2-methylpropanoyl)oxy-8-hydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid CHEMBL465699 24862583 NPC474371 C24H33NO9 479.22 -1.6622 3 -1.588 10 4 153.83 12 4 34 0 InChI=1S/C24H33NO9/c1-11-7-17(33-23(31)24(3,32)10-26)19-14(9-25-6-4-5-15(25)21(28)29)22(30)34-20(19)18-12(2)16(27)8-13(11)18/h13-20,26-27,32H,1-2,4-10H2,3H3,(H,28,29)/t13-,14-,15-,16-,17-,18-,19+,20+,24?/m0/s1 KWZLUCYNSJBNBE-MHBPFLHQSA-N OCC(C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@H](CN1CCC[C@H]1C(=O)O)C(=O)O3)C(=C)[C@H](C2)O)(O)C NPC229348 Pulchellamine F (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-(1H-indol-3-yl)propanoic acid CHEMBL516867 24862016 UNPD134518 NPC229348 C26H30N2O6 466.21 -1.5042 3.44 1.176 8 5 131.88 9 5 34 0 InChI=1S/C26H30N2O6/c1-12-7-21(30)23-17(26(33)34-24(23)22-13(2)20(29)9-16(12)22)11-28-19(25(31)32)8-14-10-27-18-6-4-3-5-15(14)18/h3-6,10,16-17,19-24,27-30H,1-2,7-9,11H2,(H,31,32)/t16-,17-,19-,20-,21-,22-,23+,24+/m0/s1 RSGXFKJWMJPECM-XQQBHHJWSA-N O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1[C@H](CN[C@H](C(=O)O)Cc1c[nH]c4c1cccc4)C(=O)O3)C(=C)[C@H](C2)O NPC103823 Pulchelstyrene C 3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-1-enyl]-2,6-dimethoxyphenol CHEMBL462719 11472544 UNPD124110 NPC103823 C18H20O5 316.13 -0.287 2.89 2.848 0 2 68.15 11 2 23 0 InChI=1S/C18H20O5/c1-21-15-10-8-13(18(23-3)17(15)20)6-4-5-12-7-9-14(19)16(11-12)22-2/h4,6-11,19-20H,5H2,1-3H3/b6-4+ VNKBHCHOGRIOTN-GQCTYLIASA-N COc1cc(C/C=C/c2ccc(c(c2OC)O)OC)ccc1O NPC43918 Punicafolin CHEMBL507308 5320800 UNPD3073 18189 NPC43918 C41H30O26 938.1 -7.5719 3.11 -0.135 11 15 444.18 24 7 67 2 InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)65-34(33)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1 DPBVYZVSXAZMAY-UUUCSUBKSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)[C@@H]2OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O NPC237202 Punicalagin CHEMBL506814 16148440 UNPD192142 NPC237202 C48H28O30 1084.07 -8.5836 3.44 -2.667 12 17 510.94 17 11 78 2 InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48-/m1/s1 ZJVUMAFASBFUBG-RILGRMFESA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O NPC123259 Punicalin CHEMBL502440 5464368 ZINC000095615728 NPC123259 C34H22O22 782.06 -6.5602 2.78 -2.621 10 13 377.42 13 8 56 1 InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34-/m1/s1 IQHIEHIKNWLKFB-ITTSEVFZSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O NPC238629 Purpurin 1,2,4-trihydroxyanthracene-9,10-dione CHEMBL294264 6683 ZINC000003861633 NPC238629 C14H8O5 256.04 -1.9085 2.45 1.192 2 3 94.83 3 3 19 0 InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H BBNQQADTFFCFGB-UHFFFAOYSA-N Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O NPC309330 Putrescine butane-1,4-diamine CHEMBL46257 1045 UNPD29175 NPC309330 C4H12N2 88.1 -2.0526 1.68 -0.626 2 2 52.04 5 0 6 0 InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 KIDHWZJUCRJVML-UHFFFAOYSA-N NCCCCN NPC8235 P-Xylene 1,4-xylene CHEMBL31561 7809 UNPD94965 40389 NPC8235 C8H10 106.08 1.284 2.34 4.708 0 0 0 2 1 8 0 InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 URLKBWYHVLBVBO-UHFFFAOYSA-N Cc1ccc(cc1)C NPC13249 Pyranofoline 5,10-dihydroxy-12-methoxy-2,2,11-trimethylpyrano[3,2-b]acridin-6-one CHEMBL1668600 9798626 UNPD155263 NPC13249 C20H19NO5 353.13 -0.2129 3 1.613 2 2 79.23 7 4 26 0 InChI=1S/C20H19NO5/c1-20(2)9-8-11-17(24)13-15(19(25-4)18(11)26-20)21(3)14-10(16(13)23)6-5-7-12(14)22/h5-9,22,24H,1-4H3 CTPJHHASTKGQAW-UHFFFAOYSA-N COc1c2OC(C)(C)C=Cc2c(c2c1n(C)c1c(c2=O)cccc1O)O NPC245896 Pyrene pyrene CHEMBL279564 31423 ZINC000001758808 NPC245896 C16H10 202.08 0 3.22 8.336 0 0 0 0 4 16 1 InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H BBEAQIROQSPTKN-UHFFFAOYSA-N c1cc2ccc3c4c2c(c1)ccc4ccc3 NPC83987 Pyridine pyridine CHEMBL266158 1049 UNPD92016 NPC83987 C5H5N 79.04 0 1.9 1.4 1 0 12.89 0 1 6 0 InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H JUJWROOIHBZHMG-UHFFFAOYSA-N c1cccnc1 NPC318935 Pyridine-2,3-Diol 3-hydroxy-1H-pyridin-2-one CHEMBL287899 28115 NPC318935 C5H5NO2 111.03 -0.9206 1.68 0.403 1 2 53.35 2 1 8 0 InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8) GGOZGYRTNQBSSA-UHFFFAOYSA-N Oc1ncccc1O NPC52831 Pyridoxal 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde CHEMBL102970 1050 UNPD14567 NPC52831 C8H9NO3 167.06 -0.6619 1.9 -0.006 3 2 70.42 5 1 12 0 InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 RADKZDMFGJYCBB-UHFFFAOYSA-N O=Cc1c(CO)cnc(c1O)C NPC36498 Pyridoxal Phosphate (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate CHEMBL82202 1051 UNPD167718 NPC36498 C8H10NO6P 247.02 -0.5977 1.46 -1.235 6 3 126.76 8 1 16 0 InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14) NGVDGCNFYWLIFO-UHFFFAOYSA-N O=Cc1c(COP(=O)(O)O)cnc(c1O)C NPC63338 Pyridoxamine 4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol CHEMBL593019 1052;11205997 UNPD92150 NPC63338 C8H12N2O2 168.09 -1.2078 1.9 -0.744 3 3 79.37 6 1 12 0 InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 NHZMQXZHNVQTQA-UHFFFAOYSA-N NCc1c(CO)cnc(c1O)C NPC269919 Pyridoxine 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol CHEMBL1364 1054 UNPD53280 NPC269919 C8H11NO3 169.07 -0.9182 1.9 -0.677 3 3 73.58 6 1 12 0 InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 LXNHXLLTXMVWPM-UHFFFAOYSA-N OCc1c(CO)cnc(c1O)C NPC280254 Pyrogallol benzene-1,2,3-triol CHEMBL307145 1057 UNPD65716 36191 NPC280254 C6H6O3 126.03 -1.3809 1.79 0.765 0 3 60.69 3 1 9 0 InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H WQGWDDDVZFFDIG-UHFFFAOYSA-N Oc1c(O)cccc1O NPC19576 Pyroglutamic Acid (2S)-5-oxopyrrolidine-2-carboxylic acid CHEMBL397976 7405 UNPD42473 NPC19576 C5H7NO3 129.04 -0.7317 1.57 -0.647 4 2 69.89 3 1 9 0 InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 ODHCTXKNWHHXJC-VKHMYHEASA-N OC(=O)[C@@H]1CCC(=N1)O NPC23215 Pyrrole-2-Carboxylate 1H-pyrrole-2-carbaldehyde CHEMBL2229658 13854 UNPD173446 32633 NPC23215 C5H5NO 95.04 -0.6128 1.79 0.861 2 1 32.86 1 1 7 0 InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H ZSKGQVFRTSEPJT-UHFFFAOYSA-N O=Cc1ccc[nH]1 NPC33229 Pyrrole-2-Carboxylic Acid 1H-pyrrole-2-carboxylic acid CHEMBL509027 12473 UNPD95704 38913 NPC33229 C5H5NO2 111.03 -0.6602 1.68 0.447 3 2 53.09 2 1 8 0 InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) WRHZVMBBRYBTKZ-UHFFFAOYSA-N OC(=O)c1ccc[nH]1 NPC115049 Pyrrolnitrin 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole CHEMBL97972 13916 UNPD85612 NPC115049 C10H6Cl2N2O2 255.98 1.7283 1.9 2.865 1 1 58.93 5 2 16 0 InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H QJBZDBLBQWFTPZ-UHFFFAOYSA-N Clc1c[nH]cc1c1cccc(c1N(=O)=O)Cl NPC248567 Quadrone CHEMBL509106 442299 ZINC000004098173 18283 NPC248567 C15H20O3 248.14 0.8453 2.78 2.664 3 0 43.37 2 4 18 0 InChI=1S/C15H20O3/c1-14(2)7-15-9-4-3-8(14)10(15)5-12(16)11(15)6-18-13(9)17/h8-11H,3-7H2,1-2H3/t8-,9+,10-,11+,15-/m0/s1 BBIDMUQZCCGABN-UXSWQMMLSA-N O=C1OC[C@H]2[C@]34[C@@H]1CC[C@@H]([C@@H]4CC2=O)C(C3)(C)C NPC77858 Quercetagetin 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxychromen-4-one CHEMBL413552 5281680 ZINC000005784821 NPC77858 C15H10O8 318.04 -3.2615 2.23 1.276 2 6 147.68 7 3 23 1 InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H ZVOLCUVKHLEPEV-UHFFFAOYSA-N Oc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1O)O)O NPC20791 Quercetin 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one CHEMBL50 5280343 UNPD49205 38454 NPC20791 C15H10O7 302.04 -2.8012 2.34 1.381 2 5 127.45 6 3 22 0 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O NPC305663 Quercetin 3,7-Dimethyl Ether 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one CHEMBL485677 148856 ZINC000000902099 21081 NPC305663 C17H14O8 346.07 -2.7885 2.45 1.258 2 4 125.68 9 3 25 0 InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3 WGWGXVOAFMLMJZ-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)O)O)c(c(=O)c2c(c1O)O)OC NPC245452 Quercetin 3-O-(3-O-Methyl-Alpha-L-Rhamnopyranosyl-(1->5)-O-Beta-D-Apiofuranoside) 3-[(2S,3R,4R)-4-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL1642199 53317404 UNPD92631 NPC245452 C27H30O15 594.16 -5.3923 2.78 -1.327 10 8 234.29 17 5 42 1 InChI=1S/C27H30O15/c1-10-18(32)22(37-2)20(34)25(40-10)38-8-27(36)9-39-26(24(27)35)42-23-19(33)17-15(31)6-12(28)7-16(17)41-21(23)11-3-4-13(29)14(30)5-11/h3-7,10,18,20,22,24-26,28-32,34-36H,8-9H2,1-2H3/t10-,18-,20+,22+,24-,25+,26-,27+/m0/s1 LMDMJKAWOYEAEK-RNXNSVIDSA-N CO[C@H]1[C@@H](O)[C@H](OC[C@@]2(O)CO[C@H]([C@@H]2O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)O[C@H]([C@@H]1O)C NPC52550 Quercetin 3-O-3-O-Methyl-Alpha-L-Rhamnopyranoside 3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL1642198 51003567 UNPD156528 NPC52550 C22H22O11 462.12 -3.9836 2.67 0.01 6 6 175.37 12 4 33 1 InChI=1S/C22H22O11/c1-8-16(27)20(30-2)18(29)22(31-8)33-21-17(28)15-13(26)6-10(23)7-14(15)32-19(21)9-3-4-11(24)12(25)5-9/h3-8,16,18,20,22-27,29H,1-2H3/t8-,16-,18+,20+,22-/m0/s1 PHLWGURBVPVMAB-FDTPGTFWSA-N CO[C@H]1[C@@H](O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O NPC292019 Quercetin 3-O-Beta-D-Glucopyranosyl(1->3)-Alpha-L-Rhamnopyranosyl(1->6)-Beta-D-Galactopyranoside 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL1957044 5492482 UNPD114188 NPC292019 C33H40O21 772.21 -7.8859 2.78 -3.154 16 13 344.67 23 6 54 2 InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21-,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 XEFNBVWDOQCMSG-GJHFDJSNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)O)O)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC202908 Quercetin 3-O-Beta-D-Glucopyranosyl(1->3)-Alpha-L-Rhamnopyranosyl(1->6)-Beta-D-Glucopyranoside 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL1957043 57393076 UNPD93435 NPC202908 C33H40O21 772.21 -7.8859 2.78 -3.154 16 13 344.67 23 6 54 2 InChI=1S/C33H40O21/c1-9-19(39)29(53-32-25(45)23(43)20(40)16(7-34)51-32)27(47)31(49-9)48-8-17-21(41)24(44)26(46)33(52-17)54-30-22(42)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-21,23-27,29,31-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23-,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 XEFNBVWDOQCMSG-DWTJFVCYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](Oc4c(oc5c(c4=O)c(O)cc(c5)O)c4ccc(c(c4)O)O)[C@@H]([C@H]([C@@H]3O)O)O)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC156869 Quercetin 3-O-Beta-D-Glucopyranosyl-4-O-Beta-D-Glucopyranoside 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL1097317 5320834 UNPD81135 NPC156869 C27H30O17 626.15 -6.639 2.56 -1.891 12 11 285.75 18 5 44 2 InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 FDRQPMVGJOQVTL-DEFKTLOSSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC175107 Quercetin 3-O-Beta-D-Glucuronide 6''-Methyl Ester methyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate CHEMBL468872 21722016 UNPD60526 32859 NPC175107 C22H20O13 492.09 -4.5389 2.45 0.124 8 7 212.67 13 4 35 1 InChI=1S/C22H20O13/c1-32-21(31)20-16(29)15(28)17(30)22(35-20)34-19-14(27)13-11(26)5-8(23)6-12(13)33-18(19)7-2-3-9(24)10(25)4-7/h2-6,15-17,20,22-26,28-30H,1H3/t15-,16-,17+,20-,22+/m0/s1 DAKHAONGVOPWRO-NTKSAMNMSA-N COC(=O)[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC155877 Quercetin 3-O-Neohesperidoside 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL499824 5748416 UNPD176208 NPC155877 C27H30O16 610.15 -6.139 2.67 -1.188 11 10 265.52 17 5 43 2 InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,25+,26-,27-/m0/s1 FYBMGZSDYDNBFX-KLUVJTJFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC317489 Quercetin 3-O-Rhamnopyranoside 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one CHEMBL479232 18604930 NPC317489 C21H20O11 448.1 -4.3921 2.56 0.349 6 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21?/m1/s1 OXGUCUVFOIWWQJ-GPTQEAJUSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O NPC179271 Quercetin Dihydrate 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hydrate CHEMBL1173475 16212154 NPC179271 C15H10O7.H2O 302.04 -2.8012 2.34 1.381 2 5 127.45 6 3 22 0 InChI=1S/C15H10O7.H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;/h1-5,16-19,21H;1H2 OKXFBEYCJRMINR-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O.O NPC235260 Quercetin Glucuronide (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL520546 5274585 UNPD162103 NPC235260 C21H18O13 478.07 -4.7899 2.34 -0.197 8 8 223.67 12 4 34 1 InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1 DUBCCGAQYVUYEU-ZUGPOPFOSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC60735 Quercetin-3,4'-Diglucoside 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL1098352 5320835 ZINC000049781425 NPC60735 C27H30O17 626.15 -6.639 2.56 -1.891 12 11 285.75 18 5 44 2 InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 RPVIQWDFJPYNJM-DEFKTLOSSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC26230 Quercetin-3,4'-Di-O-Glucoside 5,7-dihydroxy-2-[3-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL3344315 11215769 18328 NPC26230 C27H30O17 626.15 -6.639 2.56 -1.891 12 11 285.75 18 5 44 2 InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26?,27?/m1/s1 RPVIQWDFJPYNJM-KBGHMCAJSA-N OC[C@H]1OC(Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC159103 Quercetin-3',4'-Di-O-Methyl Ether 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxychromen-4-one CHEMBL2043330 5487855 ZINC000006018683 NPC159103 C17H14O7 330.07 -1.9842 2.56 1.99 2 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3 MHALJYZRPGYQSI-UHFFFAOYSA-N COc1ccc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1O)O NPC33054 Quercetin-3-Beta-Robinobioside 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL3735346 10371536 ZINC000077256922 2394 NPC33054 C27H30O16 610.15 -6.139 2.67 -1.188 11 10 265.52 17 5 43 2 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-IEBISRBZSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC95866 Quercetin-3-O-Alpha-L-Rhamnosyl-(1->2)-O-Alpha-L-Rhamnoside 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CHEMBL551120 10698716 ZINC000096316284 NPC95866 C27H30O15 594.16 -5.639 2.78 -0.485 10 9 245.29 16 5 42 1 InChI=1S/C27H30O15/c1-8-17(32)20(35)22(37)26(38-8)42-25-21(36)18(33)9(2)39-27(25)41-24-19(34)16-14(31)6-11(28)7-15(16)40-23(24)10-3-4-12(29)13(30)5-10/h3-9,17-18,20-22,25-33,35-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,25+,26-,27-/m0/s1 SEEGVLYKLLCFTK-AQNZCLFOSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O NPC127546 Quercetin-3-O-Rhamnoside 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one CHEMBL2262641 15939939 ZINC000014952519 32723 NPC127546 C21H20O11 448.1 -4.3921 2.56 0.349 6 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m1/s1 OXGUCUVFOIWWQJ-JHPRLSDPSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O NPC173637 Quercitrin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one CHEMBL82242 5280459 ZINC000004175638 NPC173637 C21H20O11 448.1 -4.3921 2.56 0.349 6 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 OXGUCUVFOIWWQJ-HQBVPOQASA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC35167 Quercitrin 2''-O-Gallate [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate CHEMBL3236511 10031482 ZINC000033861406 NPC35167 C28H24O15 600.11 -5.4038 2.89 0.742 7 9 253.13 16 5 43 1 InChI=1S/C28H24O15/c1-9-20(35)23(38)26(42-27(39)11-5-16(33)21(36)17(34)6-11)28(40-9)43-25-22(37)19-15(32)7-12(29)8-18(19)41-24(25)10-2-3-13(30)14(31)4-10/h2-9,20,23,26,28-36,38H,1H3/t9-,20-,23+,26+,28-/m0/s1 KTTNFIOZYNBKEY-YIOJSCHVSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC311660 Questiomycin B 2-aminophenol CHEMBL28319 5801 ZINC000000157526 25587 NPC311660 C6H7NO 109.05 -1.2102 1.9 1.232 1 2 46.25 2 1 8 0 InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 CDAWCLOXVUBKRW-UHFFFAOYSA-N Nc1ccccc1O NPC147418 Quinalizarin 1,2,5,8-tetrahydroxyanthracene-9,10-dione CHEMBL29898 5004 NPC147418 C14H8O6 272.03 -2.3688 2.34 -0.193 2 4 115.06 4 3 20 0 InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H VBHKTXLEJZIDJF-UHFFFAOYSA-N Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O NPC164664 Quinazolinone 1H-quinazolin-4-one CHEMBL266540 63112 ZINC000017970819 18405 NPC164664 C8H6N2O 146.05 -0.4603 2.01 1.634 2 1 46.01 1 2 11 0 InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11) QMNUDYFKZYBWQX-UHFFFAOYSA-N Oc1ncnc2c1cccc2 NPC284635 Quindoline 10H-indolo[3,2-b]quinoline CHEMBL224248 98912 ZINC000001724917 NPC284635 C15H10N2 218.08 -0.4204 2.89 4.484 2 1 28.68 0 4 17 0 InChI=1S/C15H10N2/c1-3-7-12-10(5-1)9-14-15(17-12)11-6-2-4-8-13(11)16-14/h1-9,16H QOAKRWLMTKEDDL-UHFFFAOYSA-N c1ccc2c(c1)nc1c(c2)[nH]c2c1cccc2 NPC264166 Quinidine (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol CHEMBL1294 441074 ZINC000003831405 NPC264166 C20H24N2O2 324.18 -0.5136 3.22 2.662 3 1 45.59 6 2 24 0 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 LOUPRKONTZGTKE-LHHVKLHASA-N C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O NPC329708 Quinine (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol CHEMBL387326 8549 NPC329708 C20H24N2O2 324.18 -0.5136 3.22 2.662 3 1 45.59 6 2 24 0 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1 LOUPRKONTZGTKE-VOMFEXJBSA-N C=C[C@H]1CN2CCC1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O NPC96915 Quinizarin 1,4-dihydroxyanthracene-9,10-dione CHEMBL17594 6688 ZINC000003847495 NPC96915 C14H8O4 240.04 -1.4482 2.56 1.726 2 2 74.6 2 3 18 0 InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H GUEIZVNYDFNHJU-UHFFFAOYSA-N Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O NPC46358 Quinoline quinoline CHEMBL14474 7047 UNPD189494 33535 NPC46358 C9H7N 129.06 0 2.34 3.028 1 0 12.89 0 2 10 0 InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H SMWDFEZZVXVKRB-UHFFFAOYSA-N c1ccc2c(c1)nccc2 NPC188400 Quinosuaveoline B CHEMBL574554 25157869 UNPD160369 NPC188400 C17H17NO5 315.11 -0.4191 2.67 1.619 2 1 73.95 6 4 23 0 InChI=1S/C17H17NO5/c1-17(2,19)14-8-22-12-6-10-11(7-13(12)23-14)18-16-9(4-5-21-16)15(10)20-3/h4-7,14,19H,8H2,1-3H3/t14-/m1/s1 OXDIHTWLYDWMMZ-CQSZACIVSA-N COc1c2cc3OC[C@@H](Oc3cc2nc2c1cco2)C(O)(C)C NPC273037 Quisqualate (2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid CHEMBL279956 40539;6971145 ZINC000000897456 NPC273037 C5H7N3O5 189.04 -1.4286 1.13 -3.943 6 3 125.45 6 1 13 0 InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1 ASNFTDCKZKHJSW-REOHCLBHSA-N OC(=O)[C@H](Cn1oc(=O)nc1O)N NPC113098 R-(+)-Marmin 7-[(E,6R)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one CHEMBL1078441 6450230 UNPD127204 33464 NPC113098 C19H24O5 332.16 0.4392 3 2.725 3 2 75.99 12 2 24 0 InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+/t17-/m1/s1 QYYKWTUUCOTGNS-JIIJFUIFSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC[C@H](C(O)(C)C)O NPC471071 R-(+)-Marmin-6'-Linoleate [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] (9Z,12Z)-octadeca-9,12-dienoate CHEMBL2346917 71584690 NPC471071 C37H54O6 594.39 0.0997 4.87 11.41 4 1 82.06 28 2 43 2 InChI=1S/C37H54O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35(38)43-34(37(3,4)40)25-21-30(2)27-28-41-32-24-22-31-23-26-36(39)42-33(31)29-32/h9-10,12-13,22-24,26-27,29,34,40H,5-8,11,14-21,25,28H2,1-4H3/b10-9-,13-12-,30-27+/t34-/m1/s1 YRFIJMKHSNJANR-RAANRXCMSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](C(O)(C)C)CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C NPC471068 R-(+)-Marmin-6'-Octanoate [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] octanoate CHEMBL2346914 71584574 NPC471068 C27H38O6 458.27 -0.5455 3.77 6.563 4 1 82.06 20 2 33 2 InChI=1S/C27H38O6/c1-5-6-7-8-9-10-25(28)33-24(27(3,4)30)15-11-20(2)17-18-31-22-14-12-21-13-16-26(29)32-23(21)19-22/h12-14,16-17,19,24,30H,5-11,15,18H2,1-4H3/b20-17+/t24-/m1/s1 ZEGHXNCKKXBSHJ-BKWQBPKISA-N CCCCCCCC(=O)O[C@@H](C(O)(C)C)CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C NPC471069 R-(+)-Marmin-6'-Undecanoate [(E,3R)-2-hydroxy-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyoct-6-en-3-yl] undecanoate CHEMBL2346915 71584688 NPC471069 C30H44O6 500.31 -1.4095 4.1 8.27 4 1 82.06 23 2 36 2 InChI=1S/C30H44O6/c1-5-6-7-8-9-10-11-12-13-28(31)36-27(30(3,4)33)18-14-23(2)20-21-34-25-17-15-24-16-19-29(32)35-26(24)22-25/h15-17,19-20,22,27,33H,5-14,18,21H2,1-4H3/b23-20+/t27-/m1/s1 INDTZNYQNROCGV-LQUAAPKLSA-N CCCCCCCCCCC(=O)O[C@@H](C(O)(C)C)CC/C(=C/COc1ccc2c(c1)oc(=O)cc2)/C NPC202793 Rabdocoetsin B CHEMBL460653 10452999 18442 NPC202793 C22H30O6 390.2 -0.8291 3.22 1.8 6 2 93.06 7 3 28 0 InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-21(26,22(14,17(11)24)18(13)25)9-15(20)19(3,4)8-7-16(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14-,15+,16-,18+,20-,21-,22-/m0/s1 IPFIJWWAKZBETI-GLMHFDSUSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@@](C2)([C@@]12[C@H]3CC[C@H]([C@H]2O)C(=C)C1=O)O)(C)C NPC231278 Rabdokunmin A CHEMBL564723 14563758 ZINC000095914745 NPC231278 C22H32O6 392.22 -1.0745 3.22 2.524 6 3 104.06 9 4 28 0 InChI=1S/C22H32O6/c1-10-14-15(25)16(26)17-21(5)8-6-7-20(3,4)12(21)9-13(24)22(17,18(10)27)19(14)28-11(2)23/h12-17,19,24-26H,1,6-9H2,2-5H3/t12-,13-,14-,15-,16+,17+,19-,21-,22-/m1/s1 LRAPSEMSDUSGKJ-ZNOXZNBMSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](O)[C@@H]([C@@H]3[C@]1([C@H](O)C[C@H]1[C@@]3(C)CCCC1(C)C)C(=O)C2=C)O NPC91772 Rabdokunmin C CHEMBL511464 14563762 ZINC000040897177 NPC91772 C20H30O5 350.21 -1.778 3.11 0.62 5 4 97.99 7 4 25 0 InChI=1S/C20H30O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h11-15,17,21-23,25H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,17+,18+,19+,20-/m0/s1 LHIPFIWSRZRQBF-CQUQCLBPSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@@H](O)[C@]13[C@H]2C[C@@H]([C@H]([C@H]1O)C(=C)C3=O)O)C NPC127408 Rabdoloxin B CHEMBL551178 25195035 ZINC000059046364 NPC127408 C20H30O5 350.21 -1.4536 3.11 1.784 5 4 97.99 7 4 25 0 InChI=1S/C20H30O5/c1-9-12-13(22)14(23)15-19(4)7-5-6-18(2,3)10(19)8-11(21)20(15,16(9)24)17(12)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14+,15+,17-,19-,20-/m1/s1 KULWEPZCKNERAS-XZSSXRBVSA-N O[C@@H]1[C@H]2C(=C)C(=O)[C@]3([C@@H]2O)[C@@H]([C@H]1O)[C@]1(C)CCCC([C@H]1C[C@H]3O)(C)C NPC63244 Rabdoternin E CHEMBL252115 44445766 18490 NPC63244 C21H30O7 394.2 -1.9057 3 0.232 7 4 116.45 8 3 28 0 InChI=1S/C21H30O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-13,15-17,22,24-26H,1,5-8H2,2-4H3/t10-,11-,12+,13+,15+,16-,17?,19-,20-,21-/m0/s1 UHERRNNNKBWWKU-PMFNZFMJSA-N COC1O[C@@]2(O)[C@H]([C@H]3[C@@]1([C@H](O)CCC3(C)C)[C@H]1[C@@]32[C@H](O)[C@@H](CC1)C(=C)C3=O)O NPC206900 Racemosidine A CHEMBL1172568 46872237 UNPD80064 NPC206900 C37H38N2O6 606.27 -0.2252 4.65 5.058 2 1 72.86 7 7 45 1 InChI=1S/C37H38N2O6/c1-38-11-9-23-17-32(41-3)33-19-26(23)27(38)14-21-6-8-30-25(13-21)20-43-36-34(42-4)18-24-10-12-39(2)28(35(24)37(36)45-30)15-22-5-7-29(40)31(16-22)44-33/h5-8,13,16-19,27-28,40H,9-12,14-15,20H2,1-4H3/t27-,28-/m1/s1 CQWDLZVYIHGYLN-VSGBNLITSA-N COc1cc2CCN([C@H]3c2cc1Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1c1Oc4ccc(C3)cc4COc1c(c2)OC)C NPC223690 Racemosidine B CHEMBL1172569 46872238 UNPD58489 33117 NPC223690 C37H40N2O6 608.29 -0.1345 4.65 5.579 2 1 72.86 9 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(42-4)36(37)43-5)13-15-39(2)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 DGAIZFTYTKDOEN-WDYNHAJCSA-N COc1c(OC)cc2c3c1Oc1ccc(cc1)C[C@H]1N(C)CCc4c1cc(Oc1cc(C[C@@H]3N(CC2)C)ccc1O)c(c4)OC NPC239824 Racemosidine C CHEMBL1172570 46872239 UNPD27526 33118 NPC239824 C37H40N2O6 608.29 -0.1345 4.65 5.579 2 1 72.86 9 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-20-32(42-4)34-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(19-30(40)36(37)43-5)13-15-39(2)29(35)17-23-8-11-31(41-3)33(18-23)45-34/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1 DQFIZQYILFTDPW-WDYNHAJCSA-N COc1ccc2cc1Oc1cc3c(cc1OC)CCN([C@@H]3Cc1ccc(Oc3c4[C@H](C2)N(C)CCc4cc(c3OC)O)cc1)C NPC37205 Radicamine A (2R,3R,4R,5R)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol CHEMBL468063 44569922 18509 NPC37205 C12H17NO5 255.11 -2.5034 2.12 0.219 4 5 102.18 8 2 18 0 InChI=1S/C12H17NO5/c1-18-9-3-2-6(4-8(9)15)10-12(17)11(16)7(5-14)13-10/h2-4,7,10-17H,5H2,1H3/t7-,10-,11-,12-/m1/s1 NEAQPVOYHYPSER-FAQVLOEFSA-N OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)c1ccc(c(c1)O)OC NPC208757 Radicamine B (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-hydroxyphenyl)pyrrolidine-3,4-diol CHEMBL466791 15953621 29800 NPC208757 C11H15NO4 225.1 -2.4516 2.12 0.663 4 5 92.95 6 2 16 0 InChI=1S/C11H15NO4/c13-5-8-10(15)11(16)9(12-8)6-1-3-7(14)4-2-6/h1-4,8-16H,5H2/t8-,9-,10-,11-/m1/s1 BRPXIQPSCKPBLH-GWOFURMSSA-N OC[C@H]1N[C@@H]([C@H]([C@@H]1O)O)c1ccc(cc1)O NPC149571 Raloxifene [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone CHEMBL81 5035 24969 NPC149571 C28H27NO4S 473.17 -1.5523 3.88 5.077 2 2 98.24 9 5 34 1 InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2 GZUITABIAKMVPG-UHFFFAOYSA-N Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O NPC307174 Ramentaceone 5-hydroxy-7-methylnaphthalene-1,4-dione CHEMBL430853 26905 ZINC000000899749 14533 NPC307174 C11H8O3 188.05 -0.0915 2.34 0.898 2 1 54.37 2 2 14 0 InChI=1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3 OZUSCVSONBBWOR-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)C=CC2=O NPC95344 Randaiol 2-(2-hydroxy-5-prop-2-enylphenyl)benzene-1,4-diol CHEMBL555924 13337243 ZINC000014680206 18518 NPC95344 C15H14O3 242.09 -0.3522 2.78 3.177 0 3 60.69 6 2 18 0 InChI=1S/C15H14O3/c1-2-3-10-4-6-14(17)12(8-10)13-9-11(16)5-7-15(13)18/h2,4-9,16-18H,1,3H2 KIQCVMGDSBIIGW-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1cc(O)ccc1O)O NPC53109 Rapanone 2,5-dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione CHEMBL462801 100659 ZINC000038143715 18531 NPC53109 C19H30O4 322.21 -4.0748 3.11 7.372 4 2 74.6 15 1 23 2 InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3 AMKNOBHCKRZHIO-UHFFFAOYSA-N CCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O NPC300267 Rataniaphenol I 5-methoxy-2-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol CHEMBL2147424 6440631 UNPD53074 NPC300267 C18H16O3 280.11 0.2411 3.11 5.004 0 1 42.6 6 3 21 1 InChI=1S/C18H16O3/c1-3-4-12-5-8-17-13(9-12)10-18(21-17)15-7-6-14(20-2)11-16(15)19/h3-11,19H,1-2H3/b4-3+ VSRAHYZSNLDBKG-ONEGZZNKSA-N C/C=C/c1ccc2c(c1)cc(o2)c1ccc(cc1O)OC NPC62735 Rataniaphenol Ii 4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol CHEMBL463574 6261723 UNPD49386 NPC62735 C18H16O2 264.12 0.9349 3.22 5.56 0 1 33.37 5 3 20 1 InChI=1S/C18H16O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-11,19H,1-2H3/b4-3+ KNFUWJAIDVAYOV-ONEGZZNKSA-N C/C=C/c1ccc2c(c1)c(C)c(o2)c1ccc(cc1)O NPC51641 Rataniaphenol Iii 3-methoxy-4-[5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol CHEMBL2147423 14213215 UNPD156136 NPC51641 C18H16O3 280.11 0.2411 3.11 5.004 0 1 42.6 6 3 21 1 InChI=1S/C18H16O3/c1-3-4-12-5-8-16-13(9-12)10-18(21-16)15-7-6-14(19)11-17(15)20-2/h3-11,19H,1-2H3/b4-3+ LYELQAFKYBUWAN-ONEGZZNKSA-N C/C=C/c1ccc2c(c1)cc(o2)c1ccc(cc1OC)O NPC294909 Rauwolfia Serpentina CHEMBL123325 441975 ZINC000053147422 40763 NPC294909 C21H24N2O3 352.18 -0.6544 3.22 3.069 5 1 54.56 4 5 26 0 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1 GRTOGORTSDXSFK-XJTZBENFSA-N COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C NPC7398 Rawsonol 6-bromo-4-[[3-bromo-5-[[4-bromo-2,3-dihydroxy-6-(methoxymethyl)phenyl]methyl]-2-hydroxyphenyl]methyl]-3-[(3-bromo-4-hydroxyphenyl)methyl]benzene-1,2-diol CHEMBL518631 180306 UNPD83118 NPC7398 C29H24Br4O7 799.83 2.1218 3.44 6.077 1 6 130.61 19 4 40 2 InChI=1S/C29H24Br4O7/c1-40-12-17-11-23(33)29(39)27(37)19(17)6-14-4-16(25(35)21(31)8-14)9-15-10-22(32)28(38)26(36)18(15)5-13-2-3-24(34)20(30)7-13/h2-4,7-8,10-11,34-39H,5-6,9,12H2,1H3 KCFBHVMAGOSSRA-UHFFFAOYSA-N COCc1cc(Br)c(c(c1Cc1cc(Cc2cc(Br)c(c(c2Cc2ccc(c(c2)Br)O)O)O)c(c(c1)Br)O)O)O NPC179169 R-Bisabolol (2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol CHEMBL519167 1201551 ZINC000000968461 NPC179169 C15H26O 222.2 2.7502 3 4.085 1 1 20.23 9 1 16 0 InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1 RGZSQWQPBWRIAQ-GJZGRUSLSA-N CC(=CCC[C@@]([C@@H]1CCC(=CC1)C)(O)C)C NPC62792 Rediocide A CHEMBL454246 44575544 18548 NPC62792 C44H58O13 794.39 -2.3381 4.87 6.279 13 5 193.97 17 5 57 2 InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/b14-10+,15-11+/t23-,24-,25+,26+,28-,29-,30+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44?/m0/s1 ZAVYYYQORHVVFN-BDGVIKSFSA-N OC[C@]12O[C@H]1[C@@H]1[C@]34[C@H]5[C@@]([C@@H]2O)(O)[C@@H](OC(=O)/C=C/C=C/[C@@H]([C@@H]2[C@H]([C@@H](C[C@@]([C@]6([C@@H]1OC(O3)(O[C@H]6[C@H]4C)c1ccccc1)O)(C)O)CC2)C)OC(=O)CC(C)C)[C@H](C5)C NPC103082 Regeol A (2R,4S,4aR,6aR,6aR,6bR,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one CHEMBL402213 10694409 UNPD89555 18569 NPC103082 C28H40O4 440.29 0.592 4.1 7.552 2 3 77.76 9 5 32 1 InChI=1S/C28H40O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h14-15,20-21,24,29,31-32H,7-13H2,1-6H3/t15-,20+,21-,24-,25+,26-,27-,28+/m1/s1 FKARAOWYAAUAFW-MGRBCSRPSA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CCc1c2cc(O)c(c1C)O)C)C NPC475889 Rel-(2S,5R,6R,8S,9S,10R,18S,19R)-18,19-Diacetoxy-18,19-Epoxy-2-(2-Xi-Methylbutanoyloxy)Cleroda-3,13(16),14-Trien-6-Ol [(1R,3S,5S,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylbutanoate CHEMBL518074 44593487 NPC475889 C29H42O8 518.29 1.3863 3.77 5.772 8 1 108.36 19 3 37 2 InChI=1S/C29H42O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9,14,17-18,21,23-24,26-27,32H,1,3,10-13,15H2,2,4-8H3/t17?,18-,21+,23+,24+,26+,27-,28-,29-/m0/s1 UCTQGEZEUWGOLP-RVMSXZCWSA-N C=CC(=C)CC[C@@]1(C)[C@@H](C)C[C@H]([C@]23[C@@H]1C[C@H](OC(=O)C(CC)C)C=C3[C@@H](O[C@@H]2OC(=O)C)OC(=O)C)O NPC261812 Rel-(7R,8R,7'r,8'r)-3',4'-Methylenedioxy-3,4,5,5'-Tetramethoxy-7,7'-Epoxylignan 6-[(2R,3R,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-4-methoxy-1,3-benzodioxole CHEMBL1821993 11080226 UNPD101118 NPC261812 C23H28O7 416.18 -0.498 3.22 3.007 1 0 64.61 12 4 30 0 InChI=1S/C23H28O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12-13,20-21H,11H2,1-6H3/t12-,13-,20-,21-/m1/s1 RKSBJQZDPAGEQW-QNLIWRIUSA-N COc1cc(cc(c1OC)OC)[C@@H]1O[C@H]([C@@H]([C@H]1C)C)c1cc(OC)c2c(c1)OCO2 NPC99183 Rel-(7S,8S,7's,8's)-7,8-Epoxymanassantin A (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(1S,3S,4S,5S)-1-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-2-methoxyphenoxy]propan-1-ol CHEMBL3105547 76310202 UNPD228037 NPC99183 C42H50O12 746.33 -1.6892 4.76 5.848 4 2 136.06 28 6 54 2 InChI=1S/C42H50O12/c1-23-40(28-13-17-32(36(21-28)49-9)51-24(2)38(43)26-11-15-30(45-5)34(19-26)47-7)53-42(41(23,4)54-42)29-14-18-33(37(22-29)50-10)52-25(3)39(44)27-12-16-31(46-6)35(20-27)48-8/h11-25,38-40,43-44H,1-10H3/t23-,24+,25+,38-,39-,40-,41-,42-/m0/s1 JEWILSUPZXAHPJ-YZUAVVKRSA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@]2([C@]([C@H]1C)(O2)C)c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C NPC242350 Rel-1Alpha,3Beta-Dihydroxy-Olean-18-Ene (1S,3S,4aS,6aS,6aR,6bR,8aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene-1,3-diol CHEMBL1956940 57391286 UNPD208248 NPC242350 C30H50O2 442.38 2.5661 4.54 9.685 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h18-19,21-24,31-32H,9-17H2,1-8H3/t19-,21+,22+,23+,24+,27-,28-,29-,30+/m1/s1 KDVPRLJVCKYSQH-VTNDHLKMSA-N O[C@H]1C[C@H](O)C([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1(C3=CC(C)(C)CC1)C)(C)C NPC100697 Rel-Alpha-Bisabolol Beta-D-Fucopyranoside (2R,3R,4S,5R,6S)-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol CHEMBL2023564 57384017 UNPD194638 NPC100697 C21H36O5 368.26 1.5033 3.22 3.68 5 3 79.15 14 2 26 0 InChI=1S/C21H36O5/c1-13(2)7-6-12-21(5,16-10-8-14(3)9-11-16)26-20-19(24)18(23)17(22)15(4)25-20/h7-8,15-20,22-24H,6,9-12H2,1-5H3/t15-,16-,17+,18+,19-,20+,21+/m1/s1 QZHVNXNQIQXHJI-XITMGRHOSA-N CC(=CCC[C@@]([C@H]1CCC(=CC1)C)(O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)C)C NPC66618 Rel-Hydnocarpin 5,7-dihydroxy-2-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one CHEMBL91638 11213425 ZINC000014442034 NPC66618 C25H20O9 464.11 -2.794 3.22 1.665 2 4 134.91 9 5 34 0 InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-10,23,25-29H,11H2,1H3/t23-,25-/m1/s1 NMICSFNNFDNGEL-ILBGXUMGSA-N OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)c1cc(=O)c2c(o1)cc(cc2O)O NPC258474 Rel-Isochamaejasmin (2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL3318021 390361 ZINC000004098324 NPC258474 C30H22O10 542.12 -3.9878 3.66 1.324 2 6 173.98 9 6 40 1 InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30- RNQBLQALVMHBKH-SQYWJIFTSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O NPC149389 Rel-Licobichalcone [(1S,2S)-1-(3,4-dihydroxy-2-methoxyphenyl)-6,7-dihydroxy-3-(4-hydroxybenzoyl)-8-methoxy-1,2-dihydronaphthalen-2-yl]-(4-hydroxyphenyl)methanone CHEMBL2437364 11827914 ZINC000085996830 12759 NPC149389 C32H26O10 570.15 -3.267 3.88 2.742 2 6 173.98 15 5 42 1 InChI=1S/C32H26O10/c1-41-31-20(11-12-22(35)29(31)39)25-24-17(14-23(36)30(40)32(24)42-2)13-21(27(37)15-3-7-18(33)8-4-15)26(25)28(38)16-5-9-19(34)10-6-16/h3-14,25-26,33-36,39-40H,1-2H3/t25-,26+/m0/s1 WJSPTHUPUYBNNI-IZZNHLLZSA-N COc1c(O)c(O)cc2c1[C@@H]([C@@H](C(=C2)C(=O)c1ccc(cc1)O)C(=O)c1ccc(cc1)O)c1ccc(c(c1OC)O)O NPC470624 Rel-Magnosalicin (2R,3R,4R,5S)-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)oxolane CHEMBL2088629 70682799 NPC470624 C24H32O7 432.21 -0.4153 3.33 3.08 1 0 64.61 16 3 31 0 InChI=1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14-,23+,24+/m1/s1 XCWBENSTFQIQNV-LHEXPUQLSA-N COc1cc(OC)c(cc1[C@H]1O[C@@H]([C@H]([C@H]1C)c1cc(OC)c(cc1OC)OC)C)OC NPC50896 Rel-Murrangatin 8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one CHEMBL3426680 181514 ZINC000001649871 NPC50896 C15H16O5 276.1 0.3507 2.56 0.928 3 2 75.99 8 2 20 0 InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3/t13-,14+/m0/s1 DKEANOQWICTXTP-UONOGXRCSA-N COc1ccc2c(c1[C@H]([C@H](C(=C)C)O)O)oc(=O)cc2 NPC8305 Rel-Pentazocine CHEMBL397705 9669 NPC8305 C19H27NO 285.21 1.8055 3.33 4.091 1 1 23.47 7 3 21 0 InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18-,19-/m1/s1 VOKSWYLNZZRQPF-NIKGAXFTSA-N CC(=CCN1CC[C@@]2([C@@H]([C@H]1Cc1c2cc(cc1)O)C)C)C NPC136750 Rel-Saurufurin B 6-[(2R,3R,4S,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-4-methoxy-1,3-benzodioxole CHEMBL3104950 76310172 UNPD221701 NPC136750 C22H26O6 386.17 -0.4462 3.22 3.451 1 0 55.38 10 4 28 0 InChI=1S/C22H26O6/c1-12-13(2)21(15-9-18(25-5)22-19(10-15)26-11-27-22)28-20(12)14-6-7-16(23-3)17(8-14)24-4/h6-10,12-13,20-21H,11H2,1-5H3/t12-,13+,20-,21+/m0/s1 YCVPIUIGBBJALE-WVGOSAFVSA-N COc1cc(ccc1OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c2c(c1)OCO2 NPC6369 Rel-Saurulignan D 6-[(2R,3S)-4-(5-hydroxy-2,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol CHEMBL3104947 76310170 UNPD215391 NPC6369 C21H26O6 374.17 -0.4177 3.11 3.855 0 2 77.38 13 3 27 0 InChI=1S/C21H26O6/c1-12(5-14-8-20-21(9-16(14)22)27-11-26-20)13(2)6-15-7-17(23)19(25-4)10-18(15)24-3/h7-10,12-13,22-23H,5-6,11H2,1-4H3/t12-,13+/m1/s1 IQTGLBVEPWUBII-OLZOCXBDSA-N COc1cc(OC)c(cc1C[C@@H]([C@@H](Cc1cc2OCOc2cc1O)C)C)O NPC177830 Rel-Saurulignan E 2-[(2S,3R)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-5-methoxycyclohexa-2,5-diene-1,4-dione CHEMBL3104948 73891061 UNPD217491 NPC177830 C20H22O6 358.14 -0.3534 3 2.886 3 1 82.06 10 3 26 0 InChI=1S/C20H22O6/c1-11(4-13-6-17(23)18(24-3)8-15(13)21)12(2)5-14-7-19-20(9-16(14)22)26-10-25-19/h6-9,11-12,22H,4-5,10H2,1-3H3/t11-,12+/m0/s1 GCVRPBKVJNWDBK-NWDGAFQWSA-N C[C@H]([C@@H](Cc1cc2OCOc2cc1O)C)CC1=CC(=O)C(=CC1=O)OC NPC11332 Rel-Solamin (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one CHEMBL320753 11813755 ZINC000043815629 NPC11332 C35H64O5 564.48 -7.8926 4.76 12.199 5 2 75.99 30 2 40 2 InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34+/m0/s1 RBSBTRALZZSVBA-OTUMHNDOSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O NPC284685 Rescinnamine methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate CHEMBL1668 5280954 ZINC000004097185 NPC284685 C35H42N2O9 634.29 -0.5031 4.1 3.388 7 1 117.78 17 6 46 1 InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1 SZLZWPPUNLXJEA-QEGASFHISA-N COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC NPC88923 Reserpine methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate CHEMBL772 5770 ZINC000003938746 NPC88923 C33H40N2O9 608.27 -0.8642 3.88 2.783 7 1 117.78 16 6 44 0 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 QEVHRUUCFGRFIF-MDEJGZGSSA-N COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC NPC93685 Resiniferatoxin CHEMBL448382 44564218 18624 NPC93685 C37H40O9 628.27 0.9136 4.54 4.598 7 2 120.75 15 7 46 0 InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35+,36?,37-/m1/s1 DSDNAKHZNJAGHN-GGIHZKEUSA-N COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3OC4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@]3(O4)C(=C)C)C)Cc1ccccc1 NPC270094 Resorcinol benzene-1,3-diol CHEMBL24147 5054 UNPD96572 NPC270094 C6H6O2 110.04 -0.9206 1.9 0.87 0 2 40.46 2 1 8 0 InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H GHMLBKRAJCXXBS-UHFFFAOYSA-N Oc1cccc(c1)O NPC161571 Resveratrol 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol CHEMBL165 445154 UNPD162428 23118 NPC161571 C14H12O3 228.08 -0.9131 2.67 3.436 0 3 60.69 5 2 17 0 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ LUKBXSAWLPMMSZ-OWOJBTEDSA-N Oc1ccc(cc1)/C=C/c1cc(O)cc(c1)O NPC125579 Resveratrol (E)-Dehydrodimer 5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol CHEMBL518935 10095474 UNPD91844 NPC125579 C28H22O6 454.14 -2.1691 3.88 5.364 0 5 110.38 9 5 34 1 InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m0/s1 LILPTCHQLRKZNG-LPGNHZEISA-N Oc1cc(O)cc(c1)[C@H]1c2cc(/C=C/c3cc(O)cc(c3)O)ccc2O[C@@H]1c1ccc(cc1)O NPC59692 Resveratrol (E)-Dehydrodimer 11-O-Beta-D-Glucopyranoside (2S,3R,4S,5S,6R)-2-[3-[(2S,3S)-5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL503412 10746383 ZINC000049889392 NPC59692 C34H32O11 616.19 -3.916 3.99 4.256 5 8 189.53 15 6 45 1 InChI=1S/C34H32O11/c35-16-28-30(40)31(41)32(42)34(45-28)43-25-13-20(12-24(39)15-25)29-26-11-17(1-2-18-9-22(37)14-23(38)10-18)3-8-27(26)44-33(29)19-4-6-21(36)7-5-19/h1-15,28-42H,16H2/b2-1+/t28-,29+,30-,31+,32-,33-,34-/m1/s1 ZJIBDVBTKQSZQZ-REZQOROLSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)[C@@H]2[C@H](Oc3c2cc(/C=C/c2cc(O)cc(c2)O)cc3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC296920 Resveratrol 4'-Methyl Ether 5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene-1,3-diol CHEMBL291501 6255462 UNPD185638 25890 NPC296920 C15H14O3 242.09 -0.5046 2.78 3.955 0 2 49.69 6 2 18 0 InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+ IHVRWFJGOIWMGC-NSCUHMNNSA-N COc1ccc(cc1)/C=C/c1cc(O)cc(c1)O NPC281986 Retinal (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal CHEMBL81379 638015 UNPD145661 NPC281986 C20H28O 284.21 3.9345 3.55 6.335 1 0 17.07 10 1 21 1 InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ NCYCYZXNIZJOKI-OVSJKPMPSA-N O=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C NPC55412 Retinol (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol CHEMBL986 445354 UNPD163501 31755 NPC55412 C20H30O 286.23 3.7849 3.55 6.158 1 1 20.23 11 1 21 1 InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ FPIPGXGPPPQFEQ-OVSJKPMPSA-N OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C NPC226066 Retinyl Acetate [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate CHEMBL486193 638034 UNPD5210 NPC226066 C22H32O2 328.24 4.164 3.66 6.898 2 0 26.3 13 1 24 1 InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+ QGNJRVVDBSJHIZ-QHLGVNSISA-N CC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C NPC170583 Retrofractamide A (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4,8-trienamide CHEMBL255152 11012859 UNPD139013 18642 NPC170583 C20H25NO3 327.18 1.7839 3.22 5.417 2 1 51.05 11 2 24 1 InChI=1S/C20H25NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)/b6-4+,9-7+,10-8+ BPSWISYORIWKCT-FCGWLDPVSA-N CC(CN=C(/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)O)C NPC71105 Retrofractamide B (2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide CHEMBL257943 5372162 UNPD102590 18643 NPC71105 C22H29NO3 355.21 1.2079 3.44 6.555 2 1 51.05 13 2 26 1 InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)/b8-6+,11-9+,12-10+ RPOYGOULCHMVBB-ADDDGJNWSA-N CC(CN=C(/C=C/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)O)C NPC236769 Retusin 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one CHEMBL77966 5352005 ZINC000005733766 26955 NPC236769 C19H18O7 358.11 -1.5112 2.78 2.401 2 1 83.45 10 3 26 0 InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3 HHGPYJLEJGNWJA-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)OC)OC NPC87125 Rhamnetin 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one CHEMBL312163 5281691 ZINC000003875620 36409 NPC87125 C16H12O7 316.06 -2.3927 2.45 1.9 2 4 116.45 7 3 23 0 InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 JGUZGNYPMHHYRK-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O NPC474565 Rhapontigenin 5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzene-1,3-diol CHEMBL473518 44563762 NPC474565 C16H16O4 272.1 -0.5564 2.78 3.3 0 2 58.92 8 2 20 0 InChI=1S/C16H16O4/c1-19-15-6-5-11(9-16(15)20-2)3-4-12-7-13(17)10-14(18)8-12/h3-10,17-18H,1-2H3/b4-3+ WHKSEHKYYXHCTA-ONEGZZNKSA-N COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1OC NPC98777 Rhapontin (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL109266 637213 ZINC000003983954 NPC98777 C21H24O9 420.14 -2.7118 2.78 1.673 5 6 149.07 13 3 30 1 InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 GKAJCVFOJGXVIA-DXKBKAGUSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC288089 Rhein 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylic acid CHEMBL418068 10168 ZINC000004098704 32372 NPC288089 C15H8O6 284.03 -1.688 2.45 0.541 4 3 111.9 4 3 21 0 InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) FCDLCPWAQCPTKC-UHFFFAOYSA-N Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O NPC133003 Rhetsinine 2-[2-(methylamino)benzoyl]-4,9-dihydro-3H-pyrido[3,4-b]indol-1-one CHEMBL508030 99652 ZINC000001557751 NPC133003 C19H17N3O2 319.13 -1.2296 3 4.256 5 2 65.2 4 4 24 0 InChI=1S/C19H17N3O2/c1-20-15-8-4-3-7-14(15)18(23)22-11-10-13-12-6-2-5-9-16(12)21-17(13)19(22)24/h2-9,20-21H,10-11H2,1H3 RAEOYMOPVHBBKE-UHFFFAOYSA-N CNc1ccccc1C(=O)N1CCc2c(C1=O)[nH]c1c2cccc1 NPC295082 Rhodiolinin (2R,3R)-6,8-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-9-(4-hydroxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one CHEMBL594871 14778358 UNPD102794 NPC295082 C25H20O10 480.11 -3.2504 3.11 2.013 3 5 155.14 10 5 35 0 InChI=1S/C25H20O10/c1-32-16-8-12(4-7-14(16)28)22-18(10-26)34-24-17(33-22)9-15(29)19-20(30)21(31)23(35-25(19)24)11-2-5-13(27)6-3-11/h2-9,18,22,26-29,31H,10H2,1H3/t18-,22-/m1/s1 POVCYOFRCMBMKD-XMSQKQJNSA-N OC[C@H]1Oc2c(O[C@@H]1c1ccc(c(c1)OC)O)cc(c1c2oc(c2ccc(cc2)O)c(c1=O)O)O NPC476405 Rhodionin 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one CHEMBL596258 46226584 NPC476405 C21H20O11 448.1 -4.0481 2.56 0.547 6 7 186.37 11 4 32 1 InChI=1S/C21H20O11/c1-7-13(24)16(27)18(29)21(30-7)31-11-6-10(23)12-15(26)17(28)19(32-20(12)14(11)25)8-2-4-9(22)5-3-8/h2-7,13,16,18,21-25,27-29H,1H3/t7-,13-,16+,18+,21?/m0/s1 CIAXXTSXVCLEJK-GPRRHACJSA-N O[C@H]1C(O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1O)oc(c(c2=O)O)c1ccc(cc1)O NPC169733 Rhodiosin 7-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL596218 46226585 UNPD61073 NPC169733 C27H30O16 610.15 -5.795 2.67 -1.419 11 10 265.52 17 5 43 2 InChI=1S/C27H30O16/c1-8-15(31)25(43-26-21(37)19(35)16(32)13(7-28)41-26)22(38)27(39-8)40-12-6-11(30)14-18(34)20(36)23(42-24(14)17(12)33)9-2-4-10(29)5-3-9/h2-6,8,13,15-16,19,21-22,25-33,35-38H,7H2,1H3/t8-,13-,15-,16-,19+,21-,22+,25+,26+,27-/m0/s1 WXBBQBYCUTXTJQ-FUIZFARNSA-N OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2O)C)Oc2cc(O)c3c(c2O)oc(c(c3=O)O)c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O NPC127689 Rhododendric Acid A (1R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL2086414 70684863 UNPD225101 NPC127689 C30H46O4 470.34 0.5784 4.32 7.33 4 3 77.76 10 5 34 1 InChI=1S/C30H46O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,19,21-24,31-32H,1,8-17H2,2-6H3,(H,33,34)/t19-,21+,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1 VYCXQYVHRGJDEW-RXIXQDTDSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)C(=C)CC1)C(=O)O)C)C NPC63210 Rhynchophylline methyl (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate CHEMBL519266 5281408 ZINC000004097968 NPC63210 C22H28N2O4 384.2 -0.8207 3.22 3.395 6 1 71.36 9 4 28 0 InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1 DAXYUDFNWXHGBE-KAXDATADSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@@]12C(=Nc2c1cccc2)O)/C(=O)OC NPC94167 Riboflavin 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione CHEMBL1534 493570 UNPD100727 23572 NPC94167 C17H20N4O6 376.14 -2.2465 2.23 0.067 10 5 158.54 12 3 27 0 InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 AUNGANRZJHBGPY-SCRDCRAPSA-N OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)nc2O)C)O)O)O NPC239737 Riboprine (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol CHEMBL452867 24405 UNPD142858 NPC239737 C15H21N5O4 335.16 -0.3818 2.12 -0.218 9 4 125.55 10 3 24 0 InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 USVMJSALORZVDV-SDBHATRESA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCC=C(C)C NPC73656 Riccardi C CHEMBL411317 10070992 UNPD176593 18824 NPC73656 C28H24O4 424.17 -1.2854 4.1 7.589 0 3 69.92 3 4 32 1 InChI=1S/C28H24O4/c29-22-9-13-24-21(17-22)8-3-18-4-10-23(11-5-18)32-28-16-20(7-14-26(28)30)2-1-19-6-12-25(24)27(31)15-19/h4-7,9-17,29-31H,1-3,8H2 JMKSVONWZFVEAI-UHFFFAOYSA-N Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(CCc3ccc2c(O)c3)ccc1O NPC78625 Ricinine 4-methoxy-1-methyl-2-oxopyridine-3-carbonitrile CHEMBL1329957 10666 UNPD100599 NPC78625 C8H8N2O2 164.06 -0.7774 1.9 -0.09 4 0 53.33 3 1 12 0 InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 PETSAYFQSGAEQY-UHFFFAOYSA-N N#Cc1c(OC)ccn(c1=O)C NPC265605 R-Nicotine 3-[(2R)-1-methylpyrrolidin-2-yl]pyridine CHEMBL9732 157672 ZINC000000001798 NPC265605 C10H14N2 162.12 -0.4993 2.34 1.485 2 0 16.13 2 2 12 0 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1 SNICXCGAKADSCV-SNVBAGLBSA-N CN1CCC[C@@H]1c1cccnc1 NPC74881 Robinetin 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one CHEMBL170405 5281692 ZINC000004098600 18842 NPC74881 C15H10O7 302.04 -2.8012 2.34 1.81 2 5 127.45 6 3 22 0 InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H SOEDEYVDCDYMMH-UHFFFAOYSA-N Oc1ccc2c(c1)oc(c(c2=O)O)c1cc(O)c(c(c1)O)O NPC111112 Robustaflavone 6-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL63677 5281694 ZINC000004098601 18849 NPC111112 C30H18O10 538.09 -3.769 3.66 2.302 2 6 173.98 9 6 40 1 InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H BORWSEZUWHQTOK-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)O NPC140750 Robustaside D [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate CHEMBL1667883 38358972 ZINC000031165470 18865 NPC140750 C21H22O10 434.12 -2.224 2.67 0.039 8 5 162.98 12 3 31 0 InChI=1S/C21H22O10/c22-12-1-3-14(4-2-12)30-20-19(27)18(26)17(25)15(31-20)11-29-16(24)7-10-21(28)8-5-13(23)6-9-21/h1-10,15,17-20,22,25-28H,11H2/b10-7+/t15-,17-,18+,19-,20-/m1/s1 KQIQKULTIAJZKL-VHFDLOJPSA-N O=C(/C=C/C1(O)C=CC(=O)C=C1)OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC205372 Robustine 4-methoxyfuro[2,3-b]quinolin-8-ol CHEMBL402862 164950 ZINC000000518097 18866 NPC205372 C12H9NO3 215.06 -0.6662 2.34 1.549 1 1 55.49 3 3 16 0 InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3 VGVNNMLKTSWBAR-UHFFFAOYSA-N COc1c2cccc(c2nc2c1cco2)O NPC181361 Robustol CHEMBL218660 634353 UNPD50717 NPC181361 C26H36O4 412.26 -4.8662 3.88 8.929 0 3 69.92 3 2 30 1 InChI=1S/C26H36O4/c27-22-15-20-13-11-9-7-5-3-1-2-4-6-8-10-12-14-21-17-24(28)26(25(29)18-21)30-23(16-20)19-22/h15-19,27-29H,1-14H2 ORJQIEGXRFXFHY-UHFFFAOYSA-N Oc1cc2CCCCCCCCCCCCCCc3cc(c(Oc(c1)c2)c(O)c3)O NPC206061 Rocaglamide (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide CHEMBL438139 331783 ZINC000005664046 NPC206061 C29H31NO7 505.21 -2.5561 3.77 5.007 4 2 97.69 14 5 37 1 InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1 DAPAQENNNINUPW-IDAMAFBJSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N(C)C)O)c(OC)cc(c3)OC NPC184607 Rocaglaol (1R,3S,3aR,8bS)-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol CHEMBL468454 393602 UNPD24520 NPC184607 C26H26O6 434.17 -1.629 3.66 5.594 2 2 77.38 10 5 32 1 InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1 RRVZOJQBRVGMMK-HCBGRYSISA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H](C[C@H]1c1ccccc1)O)c(OC)cc(c3)OC NPC310399 Rocagloic Acid (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid CHEMBL518601 10322821 UNPD190213 18877 NPC310399 C27H26O8 478.16 -2.3657 3.55 5.075 4 3 114.68 12 5 35 1 InChI=1S/C27H26O8/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(29)30)24(28)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,28,31H,1-3H3,(H,29,30)/t21-,22-,24-,26+,27+/m1/s1 HLORMQRMDNZHJH-PXIJUOARSA-N COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O)O)c(OC)cc(c3)OC NPC306902 Roemerine CHEMBL36654 235224 NPC306902 C18H17NO2 279.13 0.092 3.11 3.896 1 0 21.7 1 5 21 0 InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3 JCTYWRARKVGOBK-UHFFFAOYSA-N CN1CCc2c3C1Cc1ccccc1c3c1c(c2)OCO1 NPC21046 Rosmadial (1'S,3R)-7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde CHEMBL494864 15801061 UNPD178120 18906 NPC21046 C20H24O5 344.16 -0.1268 3.11 3.989 3 1 80.67 8 3 25 0 InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3/t14-,20+/m0/s1 JBWRHBJFAVSAMJ-VBKZILBWSA-N O=C[C@H]1C(C)(C)CCC[C@]21C(=O)Oc1c2c(C=O)cc(c1O)C(C)C NPC126707 Rosmanol CHEMBL507166 13966122 ZINC000031157853 32642 NPC126707 C20H26O5 346.18 -0.7496 3.11 3.31 3 3 86.99 8 4 25 0 InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1 LCAZOMIGFDQMNC-FORWCCJISA-N O=C1O[C@H]2[C@@H]3[C@]1(CCCC3(C)C)c1c([C@@H]2O)cc(c(c1O)O)C(C)C NPC286880 Rosmaquinone CHEMBL1079895 23243691 UNPD186697 NPC286880 C20H24O5 344.16 -0.0078 3.11 2.556 5 1 80.67 6 4 25 0 InChI=1S/C20H24O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,22H,5-7H2,1-4H3/t14-,16+,17-,20-/m0/s1 IQNNDXVLTVLXLJ-FORWCCJISA-N O[C@H]1C2=C(C(=O)C(=O)C(=C2)C(C)C)[C@@]23[C@@H]([C@@H]1OC2=O)C(C)(C)CCC3 NPC133422 Rosmaquinone B CHEMBL1082065 46883407 ZINC000049047085 18908 NPC133422 C21H26O5 358.18 0.4007 3.22 3.075 5 0 69.67 7 4 26 0 InChI=1S/C21H26O5/c1-10(2)11-9-12-13(15(23)14(11)22)21-8-6-7-20(3,4)18(21)17(16(12)25-5)26-19(21)24/h9-10,16-18H,6-8H2,1-5H3/t16-,17+,18-,21-/m0/s1 CEYZNONDZLXUNG-NYUBLWNDSA-N CO[C@H]1C2=C(C(=O)C(=O)C(=C2)C(C)C)[C@@]23[C@@H]([C@@H]1OC2=O)C(C)(C)CCC3 NPC61 Rosmarinic Acid (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid CHEMBL324842 5281792 UNPD145294 33212 NPC61 C18H16O8 360.08 -1.9057 2.56 2.083 4 5 144.52 12 2 26 0 InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 DOUMFZQKYFQNTF-WUTVXBCWSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O NPC252679 Rosthorin A CHEMBL399104 44445757 18916 NPC252679 C20H28O6 364.19 -2.1677 3 0.459 6 4 107.22 6 3 26 0 InChI=1S/C20H28O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20-/m0/s1 AOUAZUQTHDBROH-BAFGBBEMSA-N C=C1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C)O NPC271115 Rostratin A CHEMBL462959 11293291 UNPD75663 NPC271115 C18H24N2O6S2 428.11 -3.445 2.34 -2.334 8 4 172.14 4 4 28 0 InChI=1S/C18H24N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h7-14,21-24H,1-6H2/t7-,8-,9+,10+,11+,12+,13+,14+,17-,18-/m1/s1 UJDXMQJEYGMBMN-FQPNBHNHSA-N O[C@H]1CC[C@@H]([C@@H]2[C@@H]1N1C(=O)[C@]34SS[C@]1(C2)C(=O)N4[C@H]1[C@H](C3)[C@@H](O)CC[C@@H]1O)O NPC152477 Rotenolone CHEMBL240545 68184 ZINC000004098734 NPC152477 C23H22O7 410.14 -0.4478 3.22 1.558 2 1 83.45 7 5 30 0 InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1 JFVKWCYZKMUTLH-AYPBNUJASA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C NPC298093 Rotenone CHEMBL429023 6758 UNPD43405 NPC298093 C23H22O6 394.14 0.1527 3.33 2.076 1 0 63.22 6 5 29 0 InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 JUVIOZPCNVVQFO-HBGVWJBISA-N COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C NPC257236 Rottlerin (E)-1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-phenylprop-2-en-1-one CHEMBL34241 5281847 ZINC000003874886 23148 NPC257236 C30H28O8 516.18 -0.4521 3.88 5.124 2 5 144.52 15 4 38 1 InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+ DEZFNHCVIZBHBI-ZHACJKMWSA-N O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1 NPC114159 Rotundic Acid (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL1271052 12315075 ZINC000064527839 24786 NPC114159 C30H48O5 488.35 -0.046 4.21 6.075 5 4 97.99 12 5 35 1 InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26+,27-,28-,29-,30+/m1/s1 YLHQFGOOMKJFLP-LTFXOGOQSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C NPC279621 Rotundin CHEMBL2380780 73354911 UNPD97012 NPC279621 C22H28O8 420.18 1.0886 3 1.422 8 1 111.66 11 3 30 0 InChI=1S/C22H28O8/c1-6-11(2)20(25)29-17-9-22(10-27-14(5)23)18(30-22)8-15(24)12(3)7-16-19(17)13(4)21(26)28-16/h6-7,15-19,24H,4,8-10H2,1-3,5H3/b11-6-,12-7-/t15-,16+,17+,18+,19-,22-/m0/s1 UELPQYXGRIZTHA-XSEBJXQCSA-N C/C=C(\C(=O)O[C@@H]1C[C@@]2(COC(=O)C)O[C@@H]2C[C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C NPC6818 Rotungenic Acid (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL493908 12315077 UNPD14215 NPC6818 C30H48O5 488.35 -0.046 4.21 6.075 5 4 97.99 12 5 35 1 InChI=1S/C30H48O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-23,31-32,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,22+,23-,25+,26-,27-,28-,29-,30+/m1/s1 YLHQFGOOMKJFLP-VNUPIYKRSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C NPC92080 Royleanone CHEMBL1813341 NA ZINC000018021836 NPC92080 C20H28O3 316.2 1.0413 3.33 5.555 3 1 54.37 7 3 23 1 InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,22H,6-10H2,1-5H3/t13-,20-/m0/s1 KZAPVZIQILABNM-RBZFPXEDSA-N O=C1C(=C(C(C)C)C(=O)C2=C1[C@@]1(C)CCCC([C@@H]1CC2)(C)C)O NPC53206 Rubiadin 1,3-dihydroxy-2-methylanthracene-9,10-dione CHEMBL251251 124062 ZINC000004098705 18983 NPC53206 C15H10O4 254.06 -0.8062 2.67 1.838 2 2 74.6 3 3 19 0 InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3 IRZTUXPRIUZXMP-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)C NPC253115 Rubiarbonol G [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-6,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-1-yl] acetate CHEMBL1835960 56658413 UNPD188882 18999 NPC253115 C32H52O5 516.38 0.909 4.43 6.253 5 3 86.99 15 5 37 1 InChI=1S/C32H52O5/c1-18(2)21-15-23(37-19(3)34)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)22(35)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22-,23+,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1 IPFJEJXCPFOYQR-CRBXCGNKSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)OC(=O)C)(C)CC=C1[C@H]3[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C NPC174122 Rubiyunnanin C CHEMBL1288982 50915211 UNPD82681 NPC174122 C43H52N6O11 828.37 -3.4033 4.32 3.265 14 4 223.69 18 4 60 1 InChI=1S/C43H52N6O11/c1-24-38(52)46-31(17-19-37(51)59-7)42(56)47(3)32(20-26-8-13-29(58-6)14-9-26)40(54)45-25(2)41(55)49(5)34-21-27-10-15-30(16-11-27)60-36-23-28(12-18-35(36)50)22-33(39(53)44-24)48(4)43(34)57/h8-16,18,23-25,31-34,50H,17,19-22H2,1-7H3,(H,44,53)(H,45,54)(H,46,52)/t24-,25+,31+,32+,33+,34+/m1/s1 LGZQUONMJBBEDW-DETZFJOKSA-N COC(=O)CC[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@@H]2Cc3ccc(c(c3)Oc3ccc(C[C@@H](C(=O)N2C)N(C(=O)[C@@H](N=C([C@@H](N(C1=O)C)Cc1ccc(cc1)OC)O)C)C)cc3)O NPC234069 Rubiyunnanin D CHEMBL1288983 52944620 UNPD13894 NPC234069 C41H48N6O11 800.34 -4.0628 4.1 2.425 14 6 245.69 16 4 58 2 InChI=1S/C41H48N6O11/c1-22-36(52)44-29(15-17-35(50)51)40(56)45(3)30(18-24-6-11-27(48)12-7-24)38(54)43-23(2)39(55)47(5)32-19-25-8-13-28(14-9-25)58-34-21-26(10-16-33(34)49)20-31(37(53)42-22)46(4)41(32)57/h6-14,16,21-23,29-32,48-49H,15,17-20H2,1-5H3,(H,42,53)(H,43,54)(H,44,52)(H,50,51)/t22-,23+,29+,30+,31+,32+/m1/s1 ATLDLNZCKIPECG-XMPIZRASSA-N OC(=O)CC[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@@H]2Cc3ccc(c(c3)Oc3ccc(C[C@@H](C(=O)N2C)N(C(=O)[C@@H](N=C([C@@H](N(C1=O)C)Cc1ccc(cc1)O)O)C)C)cc3)O NPC64140 Rubiyunnanin E CHEMBL1288984 52944621 UNPD14912 NPC64140 C42H50N6O12 830.35 -4.1146 4.1 1.981 14 6 254.92 18 4 60 2 InChI=1S/C42H50N6O12/c1-22-37(53)45-28(13-16-36(51)52)41(57)46(3)29(18-25-10-15-34(59-6)33(50)20-25)39(55)44-23(2)40(56)48(5)31-17-24-7-11-27(12-8-24)60-35-21-26(9-14-32(35)49)19-30(38(54)43-22)47(4)42(31)58/h7-12,14-15,20-23,28-31,49-50H,13,16-19H2,1-6H3,(H,43,54)(H,44,55)(H,45,53)(H,51,52)/t22-,23+,28+,29+,30+,31+/m1/s1 TYSYMXAEZUPUSF-CDKRWXGESA-N COc1ccc(cc1O)C[C@H]1C(=N[C@@H](C)C(=O)N(C)[C@H]2Cc3ccc(cc3)Oc3cc(C[C@H](N(C2=O)C)C(=N[C@@H](C(=N[C@H](C(=O)N1C)CCC(=O)O)O)C)O)ccc3O)O NPC242728 Rubiyunnanin F CHEMBL1288985 52948965 UNPD95103 NPC242728 C48H61N7O15 975.42 -5.243 4.32 2.242 19 9 320.62 23 5 70 2 InChI=1S/C48H61N7O15/c1-24-42(61)52-31(16-18-38(49)57)46(65)53(3)32(19-26-7-12-29(67-6)13-8-26)44(63)51-25(2)45(64)55(5)34-20-27-9-14-30(15-10-27)68-36-22-28(21-33(43(62)50-24)54(4)47(34)66)11-17-35(36)69-48-41(60)40(59)39(58)37(23-56)70-48/h7-15,17,22,24-25,31-34,37,39-41,48,56,58-60H,16,18-21,23H2,1-6H3,(H2,49,57)(H,50,62)(H,51,63)(H,52,61)/t24-,25+,31+,32+,33+,34+,37-,39-,40+,41-,48-/m1/s1 YPYSDFAVFSDUFJ-VUYAFSJYSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)C[C@H]2C(=O)N([C@@H](C3)C(=N[C@H](C)C(=N[C@@H](CCC(=N)O)C(=O)N(C)[C@H](C(=N[C@H](C(=O)N2C)C)O)Cc2ccc(cc2)OC)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC50548 Rubiyunnanin G CHEMBL1288986 52944622 UNPD156748 NPC50548 C45H56N6O14 904.39 -5.2654 4.21 1.842 17 8 287.54 19 5 65 2 InChI=1S/C45H56N6O14/c1-22-39(57)47-23(2)42(60)49(4)30(17-25-7-12-28(53)13-8-25)41(59)48-24(3)43(61)51(6)32-18-26-9-14-29(15-10-26)63-34-20-27(19-31(40(58)46-22)50(5)44(32)62)11-16-33(34)64-45-38(56)37(55)36(54)35(21-52)65-45/h7-16,20,22-24,30-32,35-38,45,52-56H,17-19,21H2,1-6H3,(H,46,58)(H,47,57)(H,48,59)/t22-,23+,24+,30+,31+,32+,35-,36-,37+,38-,45-/m1/s1 UFHFLPHMMOIPGN-XIVIBABCSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)C[C@H]2C(=O)N([C@@H](C3)C(=N[C@H](C)C(=N[C@@H](C)C(=O)N(C)[C@H](C(=N[C@H](C(=O)N2C)C)O)Cc2ccc(cc2)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC144314 Rubiyunnanin H CHEMBL1288987 52942230 UNPD100338 NPC144314 C46H58N6O15 934.4 -5.43 4.21 1.331 18 8 296.77 21 5 67 2 InChI=1S/C46H58N6O15/c1-22-40(58)48-23(2)43(61)50(4)30(18-25-8-13-28(64-7)14-9-25)41(59)49-24(3)44(62)51(5)31-19-26-10-15-29(16-11-26)65-33-20-27(36(54)35(42(60)47-22)52(6)45(31)63)12-17-32(33)66-46-39(57)38(56)37(55)34(21-53)67-46/h8-17,20,22-24,30-31,34-39,46,53-57H,18-19,21H2,1-7H3,(H,47,60)(H,48,58)(H,49,59)/t22-,23+,24+,30+,31+,34-,35+,36+,37-,38+,39-,46-/m1/s1 ZDSCVBHZIXKZSG-DMUSRQITSA-N OC[C@H]1O[C@@H](Oc2ccc3cc2Oc2ccc(cc2)C[C@H]2C(=O)N([C@@H]([C@H]3O)C(=N[C@H](C)C(=N[C@@H](C)C(=O)N(C)[C@H](C(=N[C@H](C(=O)N2C)C)O)Cc2ccc(cc2)OC)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC20853 Rubiyunnanol A (1R,3S,3aS,5aR,7aR,9S,11aS,13aR,13bS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-1,9-diol CHEMBL1835872 56599863 UNPD204382 NPC20853 C30H48O2 440.37 2.3412 4.54 8.623 2 2 40.46 11 5 32 1 InChI=1S/C30H48O2/c1-18(2)21-17-22(31)25-28(21,6)15-16-29(7)20-9-10-23-26(3,4)24(32)12-13-27(23,5)19(20)11-14-30(25,29)8/h9,11,18,21-25,31-32H,10,12-17H2,1-8H3/t21-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 VGCPCEYHYXKGCA-ZMTMDZEFSA-N O[C@@H]1C[C@H]([C@]2([C@H]1[C@@]1(C)CC=C3C(=CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@@]1(CC2)C)C)C(C)C NPC248886 Rubiyunnanol B (3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13-dodecahydrocyclopenta[a]chrysene-6,9-diol CHEMBL1835873 56599864 UNPD204381 NPC248886 C30H48O2 440.37 2.3412 4.54 7.9 2 2 40.46 11 5 32 1 InChI=1S/C30H48O2/c1-18(2)19-9-10-22-28(19,6)15-16-30(8)25-20(11-14-29(22,30)7)27(5)13-12-24(32)26(3,4)23(27)17-21(25)31/h10-11,18-19,21,23-25,31-32H,9,12-17H2,1-8H3/t19-,21-,23-,24-,25-,27+,28-,29+,30-/m0/s1 DZVKARMRCYPKBK-CUOZZFPSSA-N O[C@H]1C[C@@H]2[C@](C3=CC[C@]4([C@@]([C@H]13)(C)CC[C@@]1(C4=CC[C@H]1C(C)C)C)C)(C)CC[C@@H](C2(C)C)O NPC300727 Rubraxanthone 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-2-methoxyxanthen-9-one CHEMBL458846 9953366 UNPD139583 NPC300727 C24H26O6 410.17 1.259 3.44 3.462 1 3 96.22 13 3 30 0 InChI=1S/C24H26O6/c1-13(2)6-5-7-14(3)8-9-16-21-20(12-18(27)24(16)29-4)30-19-11-15(25)10-17(26)22(19)23(21)28/h6,8,10-12,25-27H,5,7,9H2,1-4H3/b14-8+ JLTSTSRANGPLOQ-RIYZIHGNSA-N COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)\C)c(=O)c1c(o2)cc(cc1O)O NPC213052 Rubrofusarin-6-O-Gentiobioside 5-hydroxy-8-methoxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]chromen-4-one CHEMBL3634699 503733 UNPD187259 NPC213052 C27H32O15 596.17 -4.5303 2.78 -1.64 11 8 234.29 17 5 42 2 InChI=1S/C27H32O15/c1-9-3-12(29)18-13(39-9)5-10-4-11(37-2)6-14(17(10)21(18)32)40-27-25(36)23(34)20(31)16(42-27)8-38-26-24(35)22(33)19(30)15(7-28)41-26/h3-6,15-16,19-20,22-28,30-36H,7-8H2,1-2H3/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1 JIBJMBHKGBDCPN-IJTBWITGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3c(O)c3c(c4)oc(cc3=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC218510 Rubschisantherin CHEMBL2386335 73353444 ZINC000015262542 NPC218510 C25H30O8 458.19 -0.0535 3.33 3.349 2 0 81.68 13 4 33 0 InChI=1S/C25H30O8/c1-12-8-15-9-18-23(32-11-31-18)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-17(27-4)22(28-5)25(20)30-7/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21+/m0/s1 GRHNKVUUWRVFMM-OYMPBJRDSA-N COc1cc2[C@H](OC(=O)C)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 NPC215484 Rugosachromenone A methyl (5R,6S)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6H-pyrano[2,3-b]oxepine-5-carboxylate CHEMBL2431350 72701620 UNPD213244 NPC215484 C17H14O8 346.07 -2.1344 2.45 1.399 7 3 122.52 7 3 25 0 InChI=1S/C17H14O8/c1-23-16(21)17(22)13(20)6-7-24-15-14(17)11(19)8-12(25-15)9-2-4-10(18)5-3-9/h2-8,13,18,20,22H,1H3/t13-,17-/m0/s1 WEMFCNJAKPAGGS-GUYCJALGSA-N COC(=O)[C@]1(O)[C@@H](O)C=COc2c1c(=O)cc(o2)c1ccc(cc1)O NPC295036 Rugosaflavonoid A methyl 7-hydroxy-2-(4-methoxyphenyl)-4-oxochromene-5-carboxylate CHEMBL2431344 72702311 UNPD215330 NPC295036 C18H14O6 326.08 -1.0045 2.78 2.607 3 1 82.06 7 3 24 0 InChI=1S/C18H14O6/c1-22-12-5-3-10(4-6-12)15-9-14(20)17-13(18(21)23-2)7-11(19)8-16(17)24-15/h3-9,19H,1-2H3 YPTKEBZXWPOZOJ-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2C(=O)OC)O NPC258331 Rugosaflavonoid B 8-acetyl-2-(3,4-dihydroxyphenyl)-6,7-dimethoxychromen-4-one CHEMBL2429883 72701894 UNPD217405 NPC258331 C19H16O7 356.09 -1.7817 2.78 1.573 2 2 102.29 9 3 26 0 InChI=1S/C19H16O7/c1-9(20)17-18-11(7-16(24-2)19(17)25-3)13(22)8-15(26-18)10-4-5-12(21)14(23)6-10/h4-8,21,23H,1-3H3 NZKPEOCLCJZICW-UHFFFAOYSA-N COc1c(OC)cc2c(c1C(=O)C)oc(cc2=O)c1ccc(c(c1)O)O NPC129264 Rugosaflavonoid C [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate CHEMBL2431345 15409015 UNPD141699 NPC129264 C28H24O13 568.12 -4.5229 3.11 1.641 8 7 212.67 14 5 41 1 InChI=1S/C28H24O13/c29-14-5-1-12(2-6-14)25-26(22(34)20-17(32)9-16(31)10-18(20)39-25)41-28-24(36)23(35)21(33)19(40-28)11-38-27(37)13-3-7-15(30)8-4-13/h1-10,19,21,23-24,28-33,35-36H,11H2/t19-,21-,23+,24-,28+/m1/s1 NCBKJJUGNHXLCL-WTKNUQOISA-N Oc1ccc(cc1)C(=O)OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC177818 Ruscogenin CHEMBL1169820 441893 ZINC000008234225 NPC177818 C27H42O4 430.31 -0.296 3.99 4.378 4 2 58.92 6 6 31 0 InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 QMQIQBOGXYYATH-IDABPMKMSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C NPC198160 Rutacridone (2R)-5-hydroxy-11-methyl-2-prop-1-en-2-yl-1,2-dihydrofuro[2,3-c]acridin-6-one CHEMBL563582 11623705 UNPD129822 19062 NPC198160 C19H17NO3 307.12 0.4032 3.11 2.756 2 1 49.77 4 4 23 0 InChI=1S/C19H17NO3/c1-10(2)15-8-12-16(23-15)9-14(21)17-18(12)20(3)13-7-5-4-6-11(13)19(17)22/h4-7,9,15,21H,1,8H2,2-3H3/t15-/m1/s1 FHAGACMCMQYSNX-OAHLLOKOSA-N CC(=C)[C@@H]1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2 NPC21429 Rutaecarpine CHEMBL85139 65752 ZINC000000898237 35085 NPC21429 C18H13N3O 287.11 -0.7533 3 3.951 4 1 48.46 0 5 22 0 InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 ACVGWSKVRYFWRP-UHFFFAOYSA-N O=c1c2ccccc2nc2n1CCc1c2[nH]c2c1cccc2 NPC117986 Rutaevin CHEMBL402437 441805 ZINC000004097790 NPC117986 C26H30O9 486.19 -1.513 3.33 1.424 9 1 120.89 6 7 35 0 InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1 YZMKFMIZNSOPSN-XGTMLCIVSA-N O=C1OC[C@]23[C@H](C1)OC([C@@H]2C(=O)[C@@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C NPC176740 Rutin 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL226335 5280805 UNPD150726 36180 NPC176740 C27H30O16 610.15 -6.139 2.67 -1.188 11 10 265.52 17 5 43 2 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-NVPNHPEKSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC28951 S-4'-Hydroxy-4-Methoxydalbergione 2-[(1S)-1-(4-hydroxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione CHEMBL255296 44257558 UNPD79965 NPC28951 C16H14O4 270.09 -0.2539 2.78 2.363 3 1 63.6 6 2 20 0 InChI=1S/C16H14O4/c1-3-12(10-4-6-11(17)7-5-10)13-8-15(19)16(20-2)9-14(13)18/h3-9,12,17H,1H2,2H3/t12-/m0/s1 DLCVFIMWFKVRTM-LBPRGKRZSA-N COC1=CC(=O)C(=CC1=O)[C@H](c1ccc(cc1)O)C=C NPC110420 S-4-Methoxydalbergione 2-methoxy-5-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione CHEMBL255297 10400054 ZINC000001620483 36763 NPC110420 C16H14O3 254.09 0.2064 2.89 4.381 3 0 43.37 5 2 19 0 InChI=1S/C16H14O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12H,1H2,2H3/t12-/m0/s1 RGSUZUQISVAJJF-LBPRGKRZSA-N COC1=CC(=O)C(=CC1=O)[C@H](c1ccccc1)C=C NPC31279 Safrole 5-prop-2-enyl-1,3-benzodioxole CHEMBL242273 5144 UNPD81370 43383 NPC31279 C10H10O2 162.07 0.726 2.34 2.93 0 0 18.46 2 2 12 0 InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2 ZMQAAUBTXCXRIC-UHFFFAOYSA-N C=CCc1ccc2c(c1)OCO2 NPC221110 Saikosaponin A CHEMBL3542194 167928 ZINC000245205019 NPC221110 C42H68O13 780.47 -2.3562 4.65 3.954 13 8 207.99 21 8 55 2 InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40+,41-,42+/m1/s1 KYWSCMDFVARMPN-MSSMMRRTSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC54521 Saikosaponin-B2 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL3792981 21637642 ZINC000085643336 NPC54521 C42H68O13 780.47 -2.1316 4.65 3.97 13 9 218.99 23 7 55 2 InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1 WRYJYFCCMSVEPQ-ORAXXRKOSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC110656 Saikosaponin-B3 (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL3794000 21637635 UNPD26312 NPC110656 C43H72O14 812.49 -2.9013 4.65 3.322 14 9 228.22 25 7 57 2 InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-,36+,37+,39+,40+,41-,42-,43-/m1/s1 GLQYFMRUYWFXGT-ZGFARVGISA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(CO)[C@H](C[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H]([C@@]([C@@H]1CC2)(C)CO)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C)C)O NPC222342 Sakuranetin (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one CHEMBL448297 73571 UNPD186305 NPC222342 C16H14O5 286.08 -1.4059 2.67 1.416 1 2 75.99 5 3 21 0 InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 DJOJDHGQRNZXQQ-AWEZNQCLSA-N COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O NPC271572 Salaspermic Acid CHEMBL483649 44576111 UNPD229387 NPC271572 C30H48O4 472.36 0.8905 4.32 9.207 4 2 66.76 9 6 34 1 InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24-,25-,26-,27-,28+,29+,30-/m1/s1 ZXENWDWQTWYUGY-RFBMWCEQSA-N C[C@H]1[C@@]2(O)CC[C@@H]3[C@@]1(CC[C@H]1[C@@]3(C)CC[C@@]3([C@]1(C)CC[C@@]1([C@H]3C[C@](CC1)(C)C(=O)O)C)C)CO2 NPC271681 Salfredin B11 5-hydroxy-2,2-dimethyl-8H-furo[3,4-g]chromen-6-one CHEMBL3609156 636462 UNPD24785 NPC271681 C13H12O4 232.07 0.368 2.45 1.861 2 1 55.76 3 3 17 0 InChI=1S/C13H12O4/c1-13(2)4-3-8-9(17-13)5-7-6-16-12(15)10(7)11(8)14/h3-5,14H,6H2,1-2H3 ZYOUEEMPKPNVQW-UHFFFAOYSA-N O=C1OCc2c1c(O)c1c(c2)OC(C=C1)(C)C NPC226712 Salicin (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol CHEMBL462997 439503 UNPD192767 NPC226712 C13H18O7 286.11 -2.6559 2.12 -0.084 6 5 119.61 9 2 20 0 InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 NGFMICBWJRZIBI-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@@H]([C@H]([C@@H]1O)O)O NPC100551 Salicylic Acid 2-hydroxybenzoic acid CHEMBL424 338 UNPD59192 40320 NPC100551 C7H6O3 138.03 -0.7001 1.9 2.264 2 2 57.53 3 1 10 0 InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) YGSDEFSMJLZEOE-UHFFFAOYSA-N OC(=O)c1ccccc1O NPC246904 Saligcinnamide (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methyl-3-phenylprop-2-enamide CHEMBL409854 10255032 UNPD55016 NPC246904 C33H50N2O 490.39 0.9248 4.76 11.303 3 0 23.55 12 5 36 1 InChI=1S/C33H50N2O/c1-23(34(4)5)28-15-16-29-27-14-13-25-22-26(18-20-32(25,2)30(27)19-21-33(28,29)3)35(6)31(36)17-12-24-10-8-7-9-11-24/h7-12,17,23,25-30H,13-16,18-22H2,1-6H3/b17-12+/t23-,25-,26-,27-,28+,29-,30-,32-,33+/m0/s1 QRUDUXILSDZJOY-URJXLLGMSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C(=O)/C=C/c1ccccc1)C)C)C NPC24417 Salonitenolide (3aR,4S,6E,10Z,11aR)-4-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one CHEMBL270061 5281498 ZINC000029134501 NPC24417 C15H20O4 264.14 0.6717 2.67 0.397 4 2 66.76 4 2 19 0 InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m0/s1 BLDTUWFMPJJRPR-PNQYDXICSA-N OC/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C/C(=C/CC1)/C)O NPC302171 Salsolinol 1-methyl-1,2,3,4-tetrahydroisoquinoline-6,7-diol CHEMBL416732 54456 NPC302171 C10H13NO2 179.09 -1.0729 2.23 0.899 1 3 52.49 3 2 13 0 InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3 IBRKLUSXDYATLG-UHFFFAOYSA-N CC1NCCc2c1cc(O)c(c2)O NPC255607 Salutaridine CHEMBL404097 5408233 ZINC000028539108 25285 NPC255607 C19H21NO4 327.15 -0.6163 3 1.283 3 1 59 6 4 24 0 InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/t13-,19+/m1/s1 GVTRUVGBZQJVTF-YJYMSZOUSA-N COC1=C[C@@]23CCN([C@@H](C2=CC1=O)Cc1c3c(O)c(cc1)OC)C NPC38473 Salvianolic Acid A (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxypropanoic acid CHEMBL457077 5281793 ZINC000004098737 35025 NPC38473 C26H22O10 494.12 -2.3585 3.22 3.693 4 7 184.98 16 3 36 1 InChI=1S/C26H22O10/c27-18-7-2-14(11-21(18)30)1-6-17-16(4-9-20(29)25(17)33)5-10-24(32)36-23(26(34)35)13-15-3-8-19(28)22(31)12-15/h1-12,23,27-31,33H,13H2,(H,34,35)/b6-1+,10-5+/t23-/m1/s1 YMGFTDKNIWPMGF-UCPJVGPRSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O NPC278652 Salvianolic Acid F (E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3,4-dihydroxyphenyl]prop-2-enoic acid CHEMBL464884 10903113 ZINC000014690034 NPC278652 C17H14O6 314.08 -1.2521 2.67 2.751 2 5 118.22 9 2 23 0 InChI=1S/C17H14O6/c18-13-6-2-10(9-15(13)20)1-5-12-11(4-8-16(21)22)3-7-14(19)17(12)23/h1-9,18-20,23H,(H,21,22)/b5-1+,8-4+ PULWRMOKQNWQBD-LZSLGQGWSA-N OC(=O)/C=C/c1ccc(c(c1/C=C/c1ccc(c(c1)O)O)O)O NPC471750 Salvianolic Acid L (2R)-2-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid CHEMBL3113339 76324956 NPC471750 C36H30O16 718.15 -4.4076 3.66 2.573 8 10 289.04 23 5 52 2 InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)31(29(19)18-3-7-22(39)26(43)14-18)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29?,31?/m1/s1 CLZDRNKNWXDFQT-UNTSIKIQSA-N OC(=O)[C@H](OC(=O)C1=Cc2ccc(c(c2C(C1c1ccc(c(c1)O)O)C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)O)O)Cc1ccc(c(c1)O)O NPC237188 Sampangine CHEMBL435201 387195 UNPD166057 33012 NPC237188 C15H8N2O 232.06 -0.2638 2.78 3.014 3 0 42.85 0 4 18 0 InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H BWQKHOMAOVUASZ-UHFFFAOYSA-N O=C1c2ccccc2c2c3c1nccc3ccn2 NPC161923 Sandaracopimaric Acid (1R,4aR,4bS,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid CHEMBL513197 221580 ZINC000003947549 30831 NPC161923 C20H30O2 302.22 1.7675 3.44 6.935 2 1 37.3 6 3 22 1 InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1 MHVJRKBZMUDEEV-KRFUXDQASA-N C=C[C@@]1(C)CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O NPC292233 Sanggenon B CHEMBL507430 44559963 19241 NPC292233 C33H30O9 570.19 -1.1696 4.1 2.894 2 5 145.91 11 7 42 0 InChI=1S/C33H30O9/c1-16(2)8-9-32-22-7-5-20(35)12-25(22)42-33(32,39)30(38)28-26(41-32)13-23(36)27(29(28)37)18-10-17-14-31(3,15-18)40-24-11-19(34)4-6-21(17)24/h4-8,11-13,15,17,34-37,39H,9-10,14H2,1-3H3 GJKQLIDFFREHGO-UHFFFAOYSA-N CC(=CCC12Oc3cc(O)c(c(c3C(=O)C2(O)Oc2c1ccc(c2)O)O)C1=CC2(CC(C1)c1ccc(cc1O2)O)C)C NPC73899 Sanggenon C (5aR,10aS)-2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one CHEMBL204813 15479638 UNPD58738 NPC73899 C40H36O12 708.22 -2.239 4.54 3.128 3 8 214.44 17 7 52 1 InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39-,40-/m1/s1 XETHJOZXBVWLLM-HUKCQOFTSA-N CC(=CC[C@@]12Oc3cc(O)c(c(c3C(=O)[C@@]2(O)Oc2c1ccc(c2)O)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C NPC474276 Sanggenon D 2-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one CHEMBL464610 9987332 NPC474276 C40H36O12 708.22 -2.239 4.54 2.699 3 8 214.44 17 7 52 1 InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26-,33-,39?,40?/m0/s1 SUOXGDJCEWTZIZ-HCEROAJISA-N CC(=CCC12Oc3c(C2(O)Oc2c(C1=O)c(O)c(c(c2)O)[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)ccc(c3)O)C NPC251336 Sanggenon G (2S)-6-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-2-(2,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL382338 44408701 19247 NPC251336 C40H38O11 694.24 -2.222 4.65 3.588 2 8 205.21 18 6 51 1 InChI=1S/C40H38O11/c1-19(2)4-3-5-20-12-26(24-9-6-22(42)15-30(24)45)36(39(49)25-10-7-23(43)16-31(25)46)28(13-20)37-32(47)18-35-38(40(37)50)33(48)17-34(51-35)27-14-21(41)8-11-29(27)44/h4,6-11,13-16,18,26,28,34,36,41-47,50H,3,5,12,17H2,1-2H3/t26-,28-,34-,36-/m0/s1 ZXTQHAMOONDJDJ-YTAXAHCSSA-N CC(=CCCC1=C[C@H](c2c(O)cc3c(c2O)C(=O)C[C@H](O3)c2cc(O)ccc2O)[C@H]([C@@H](C1)c1ccc(cc1O)O)C(=O)c1ccc(cc1O)O)C NPC147363 Sanggenon O (5aS,10aR)-2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one CHEMBL525084 15479637 ZINC000004098365 19255 NPC147363 C40H36O12 708.22 -2.239 4.54 3.128 3 8 214.44 17 7 52 1 InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39+,40+/m1/s1 XETHJOZXBVWLLM-HCAFVXMDSA-N CC(=CC[C@]12Oc3cc(O)c(c(c3C(=O)[C@]2(O)Oc2c1ccc(c2)O)O)[C@H]1C=C(C)C[C@@H]([C@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)C NPC46451 Sanguinarium CHEMBL417799 5154 UNPD143120 NPC46451 C20H14NO4 332.09 -1.947 3.11 3.297 0 0 40.8 1 6 25 0 InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 INVGWHRKADIJHF-UHFFFAOYSA-N C[n+]1cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2 NPC18402 Sanguinine CHEMBL1524 443722 UNPD119834 NPC18402 C16H19NO3 273.14 -0.9712 2.78 0.543 2 2 52.93 3 4 20 0 InChI=1S/C16H19NO3/c1-17-7-6-16-5-4-11(18)8-13(16)20-15-12(19)3-2-10(9-17)14(15)16/h2-5,11,13,18-19H,6-9H2,1H3/t11-,13-,16-/m0/s1 OYSGWKOGUVOGFQ-RBOXIYTFSA-N O[C@H]1C=C[C@@]23[C@H](C1)Oc1c3c(ccc1O)CN(CC2)C NPC203891 Santin 5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL161957 5281695 ZINC000006018466 19297 NPC203891 C18H16O7 344.09 -1.9197 2.67 1.882 2 2 94.45 9 3 25 0 InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3 DWZAJFZEYZIHPO-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC NPC250089 Sapinmusaponin F (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol CHEMBL500177 11672254 UNPD12981 NPC250089 C43H70O12 778.49 0.0568 4.87 6.642 12 6 176.76 23 7 55 3 InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)53-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)55-39-36(49)34(47)32(45)28(54-39)20-51-38-35(48)33(46)31(44)22(3)52-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24-,25-,26-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39-,41+,42-,43+/m0/s1 JCXTUBDLXJSOQG-SHAQMKDESA-N CO[C@H]1O[C@@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C=C(C)C NPC157530 Sapinmusaponin G (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol CHEMBL500552 11542343 UNPD13172 NPC157530 C43H70O12 778.49 0.0568 4.87 6.642 12 6 176.76 23 7 55 3 InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)53-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)55-39-36(49)34(47)32(45)28(54-39)20-51-38-35(48)33(46)31(44)22(3)52-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24-,25-,26-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,41+,42-,43+/m0/s1 JCXTUBDLXJSOQG-BEDXFVBKSA-N CO[C@@H]1O[C@@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C=C(C)C NPC14630 Sapinmusaponin H (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol CHEMBL508891 11527893 UNPD104765 NPC14630 C43H70O12 778.49 0.0568 4.87 6.642 12 6 176.76 23 7 55 3 InChI=1S/C43H70O12/c1-21(2)18-23-19-24(37(50-9)52-23)25-12-16-43(8)27-10-11-29-40(4,5)30(14-15-41(29,6)26(27)13-17-42(25,43)7)54-39-36(34(48)32(46)28(20-44)53-39)55-38-35(49)33(47)31(45)22(3)51-38/h10,18,22-26,28-39,44-49H,11-17,19-20H2,1-9H3/t22-,23+,24-,25-,26-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38-,39-,41+,42-,43+/m0/s1 QABIGJHPRPUDJG-JGVJPURZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@@]3([C@]2(C)CC[C@H]3[C@@H]2C[C@H](O[C@H]2OC)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC95864 Sappanone A (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxychromen-4-one CHEMBL249002 9817274 ZINC000014690904 NPC95864 C16H12O5 284.07 -1.515 2.67 1.752 1 3 86.99 4 3 21 0 InChI=1S/C16H12O5/c17-11-2-3-12-15(7-11)21-8-10(16(12)20)5-9-1-4-13(18)14(19)6-9/h1-7,17-19H,8H2/b10-5+ KVYZXXBTJHJISR-BJMVGYQFSA-N Oc1ccc2c(c1)OC/C(=C\c1ccc(c(c1)O)O)/C2=O NPC15095 Sarcandrolide A CHEMBL1077056 44627380 UNPD40942 NPC15095 C36H42O9 618.28 1.6293 4.43 1.672 9 2 136.43 15 8 45 0 InChI=1S/C36H42O9/c1-8-14(2)30(39)44-13-35(42)22-11-21(22)33(5)23(35)12-19-15(3)32(41)45-36(19)24(33)10-18-17-9-20(17)34(6)26(18)27(36)25(28(37)29(34)38)16(4)31(40)43-7/h8,17,20-24,27,29,38,42H,9-13H2,1-7H3/b14-8+,25-16-/t17-,20-,21-,22+,23-,24+,27+,29+,33+,34+,35+,36+/m1/s1 TUNYYJHZXJEAHU-AGBNGXIVSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C(=C5C[C@@H]1[C@]4(C)[C@@H]3C[C@@H]3[C@@]1(O)COC(=O)/C(=C/C)/C)C)[C@@H]1[C@H]2C1)C)/C NPC196921 Sarcandrolide B CHEMBL1077072 44627381 UNPD162468 NPC196921 C36H42O11 650.27 -0.3496 4.21 -0.184 11 4 176.89 17 8 47 1 InChI=1S/C36H42O11/c1-14(6-7-37)30(41)46-13-35(44)22-10-21(22)33(3)23(35)11-20-18(12-38)32(43)47-36(20)24(33)9-17-16-8-19(16)34(4)26(17)27(36)25(28(39)29(34)40)15(2)31(42)45-5/h6,16,19,21-24,27,29,37-38,40,44H,7-13H2,1-5H3/b14-6+,25-15-/t16-,19-,21-,22+,23-,24+,27+,29+,33+,34+,35+,36+/m1/s1 XSXFCNQBVIDKGF-VRBARMLXSA-N OC/C=C(/C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(CO)C(=O)O[C@@]31[C@H]2CC1=C2[C@@H]3/C(=C(/C(=O)OC)\C)/C(=O)[C@@H]([C@]2([C@H]2[C@@H]1C2)C)O)C)\C NPC58029 Sarcandrolide C CHEMBL1077073 44627382 UNPD55943 NPC58029 C42H46O15 790.28 0.1853 4.43 0.293 15 2 215.33 12 9 57 1 InChI=1S/C42H46O15/c1-16-7-8-53-38(50)26(56-18(3)43)13-29(44)54-14-21-23-12-27-39(4,24-11-25(24)41(27,51)15-55-35(16)47)28-10-20-19-9-22(19)40(5)31(20)32(42(23,28)57-37(21)49)30(33(45)34(40)46)17(2)36(48)52-6/h7,19,22,24-28,32,34,46,51H,8-15H2,1-6H3/b16-7+,30-17-/t19-,22-,24-,25+,26+,27-,28+,32+,34+,39+,40+,41+,42+/m1/s1 ADJGXPUZMBQGOG-IYEHQSOQSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C1=C5C[C@@H]3[C@]4(C)[C@@H]4C[C@@H]4[C@@]3(O)COC(=O)/C(=C/COC(=O)[C@H](CC(=O)OC1)OC(=O)C)/C)[C@@H]1[C@H]2C1)C)/C NPC66862 Sarcovagine C [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate CHEMBL504924 25033601 UNPD53822 NPC66862 C29H48N2O3 472.37 1.3331 4.1 7.707 5 2 70.92 14 4 34 1 InChI=1S/C29H48N2O3/c1-8-17(2)27(33)31-25-14-16-29(6)23-13-15-28(5)21(18(3)30-7)11-12-22(28)20(23)9-10-24(29)26(25)34-19(4)32/h8,18,20-26,30H,9-16H2,1-7H3,(H,31,33)/b17-8+/t18-,20-,21+,22-,23-,24-,25-,26+,28+,29+/m0/s1 JGVUURLOQKRQKQ-ZLTQYVKSSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@@H]2OC(=O)C)N=C(/C(=C/C)/C)O)C NPC221231 Sarcrassin E methyl (4E,6E,11S)-11-methyl-10,15-dioxo-4-propan-2-yl-16-oxabicyclo[9.3.2]hexadeca-1(14),4,6-triene-7-carboxylate CHEMBL470654 16091635 UNPD72179 NPC221231 C21H28O5 360.19 1.9336 3.22 2.727 5 0 69.67 7 2 26 0 InChI=1S/C21H28O5/c1-14(2)15-7-9-16-6-5-13-21(3,26-20(16)24)18(22)12-11-17(10-8-15)19(23)25-4/h6,8,10,14H,5,7,9,11-13H2,1-4H3/b15-8+,17-10+/t21-/m0/s1 SSRWHVBVQPAITB-WYLCAHHTSA-N COC(=O)/C/1=C/C=C(\CCC2=CCC[C@](C(=O)CC1)(C)OC2=O)/C(C)C NPC204535 Sargachromano D (4R,5S,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-triene-4,5-diol CHEMBL465202 11247397 UNPD201364 NPC204535 C27H40O4 428.29 3.6926 3.99 4.928 2 3 69.92 18 2 31 0 InChI=1S/C27H40O4/c1-18(2)15-24(29)25(30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)26(22)31-27/h10-11,15-17,24-25,28-30H,7-9,12-14H2,1-6H3/b19-10+,20-11+/t24-,25+,27-/m1/s1 YIWOAJFKIIOXPS-RYZLOPLISA-N C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/[C@@H]([C@@H](C=C(C)C)O)O)\C NPC46586 Sargachromanol E (4S,5S,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-triene-4,5-diol CHEMBL465404 11339386 UNPD59258 NPC46586 C27H40O4 428.29 3.6926 3.99 4.928 2 3 69.92 18 2 31 0 InChI=1S/C27H40O4/c1-18(2)15-24(29)25(30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)26(22)31-27/h10-11,15-17,24-25,28-30H,7-9,12-14H2,1-6H3/b19-10+,20-11+/t24-,25-,27+/m0/s1 YIWOAJFKIIOXPS-BXYCSXDPSA-N C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/[C@@H]([C@H](C=C(C)C)O)O)\C NPC164840 Saringosterol (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL252366 14161394 19352 NPC164840 C29H48O2 428.37 1.8051 4.43 8.59 2 2 40.46 13 4 31 1 InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29?/m1/s1 OPGVEUGCNGNPSX-SVSQYMGHSA-N C=CC(C(C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)O NPC39154 Sarmentosumin A (2S)-5,7-dihydroxy-8-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one CHEMBL1835962 56600474 UNPD204126 NPC39154 C43H36O8 680.24 -1.3705 5.31 8.773 1 6 147.68 15 7 51 2 InChI=1S/C43H36O8/c44-34-12-6-4-10-28(34)18-25-14-16-36(46)30(19-25)20-26-15-17-37(47)31(21-26)23-33-41(49)32(22-29-11-5-7-13-35(29)45)42(50)40-38(48)24-39(51-43(33)40)27-8-2-1-3-9-27/h1-17,19,21,39,44-47,49-50H,18,20,22-24H2/t39-/m0/s1 GFIDXEMAMVCCCW-KDXMTYKHSA-N Oc1ccc(cc1Cc1c(O)c(Cc2ccccc2O)c(c2c1O[C@@H](CC2=O)c1ccccc1)O)Cc1cc(ccc1O)Cc1ccccc1O NPC115601 Sarmentosumin B (2S)-5,7-dihydroxy-6-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]-8-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one CHEMBL1835963 56600475 UNPD204125 NPC115601 C43H36O8 680.24 -1.3705 5.31 8.773 1 6 147.68 15 7 51 2 InChI=1S/C43H36O8/c44-34-12-6-4-10-28(34)18-25-14-16-36(46)30(19-25)20-26-15-17-37(47)31(21-26)23-32-41(49)33(22-29-11-5-7-13-35(29)45)43-40(42(32)50)38(48)24-39(51-43)27-8-2-1-3-9-27/h1-17,19,21,39,44-47,49-50H,18,20,22-24H2/t39-/m0/s1 JORUYFYWUGTBEB-KDXMTYKHSA-N Oc1ccc(cc1Cc1c(O)c(Cc2ccccc2O)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)Cc1cc(ccc1O)Cc1ccccc1O NPC78324 Sarmentosumin C (2S)-5,7-dihydroxy-6-[[2-hydroxy-5-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-8-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one CHEMBL1835964 56600476 UNPD204127 NPC78324 C50H42O9 786.28 -1.3746 5.97 10.343 1 7 167.91 18 8 59 3 InChI=1S/C50H42O9/c51-40-12-6-4-10-33(40)20-29-14-17-42(53)35(21-29)22-30-15-18-43(54)36(23-30)24-31-16-19-44(55)37(25-31)27-38-48(57)39(26-34-11-5-7-13-41(34)52)50-47(49(38)58)45(56)28-46(59-50)32-8-2-1-3-9-32/h1-19,21,23,25,46,51-55,57-58H,20,22,24,26-28H2/t46-/m0/s1 RSPYQSBMMWSZTA-DXQCBLCSSA-N Oc1ccc(cc1Cc1c(O)c(Cc2ccccc2O)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)Cc1cc(ccc1O)Cc1cc(ccc1O)Cc1ccccc1O NPC208011 Sarmentosumin D (2S)-5,7-dihydroxy-6-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]-8-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-2-phenyl-2,3-dihydrochromen-4-one CHEMBL1835965 56600677 UNPD204128 NPC208011 C50H42O9 786.28 -1.3746 5.97 10.343 1 7 167.91 18 8 59 3 InChI=1S/C50H42O9/c51-40-12-6-4-10-33(40)20-29-14-17-42(53)35(22-29)23-31-16-19-43(54)36(25-31)26-38-48(57)39(27-37-24-30(15-18-44(37)55)21-34-11-5-7-13-41(34)52)50-47(49(38)58)45(56)28-46(59-50)32-8-2-1-3-9-32/h1-19,22,24-25,46,51-55,57-58H,20-21,23,26-28H2/t46-/m0/s1 ITTFKAGXWJOGGC-DXQCBLCSSA-N Oc1ccc(cc1Cc1c(O)c(Cc2cc(ccc2O)Cc2ccccc2O)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)Cc1cc(ccc1O)Cc1ccccc1O NPC248944 Sarsasapogenin CHEMBL1171146 92095 UNPD20610 NPC248944 C27H44O3 416.33 0.3408 4.1 7.306 3 1 38.69 5 6 30 1 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 GMBQZIIUCVWOCD-WWASVFFGSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NPC302506 Saucerneol D (1S,2R)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol CHEMBL520077 44580018 19386 NPC302506 C31H36O8 536.24 -1.1101 3.99 5.07 2 1 84.84 16 5 39 1 InChI=1S/C31H36O8/c1-17-18(2)31(22-8-11-24-28(15-22)37-16-36-24)39-30(17)21-9-12-25(27(14-21)35-6)38-19(3)29(32)20-7-10-23(33-4)26(13-20)34-5/h7-15,17-19,29-32H,16H2,1-6H3/t17-,18-,19-,29-,30+,31+/m1/s1 BYTPMMJRDFCGKX-GJRFZWDISA-N COc1cc(ccc1O[C@@H]([C@H](c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc2c(c1)OCO2 NPC179521 Saucerneol F (1S,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol CHEMBL519080 44580016 NPC179521 C30H32O8 520.21 -1.3092 3.88 4.997 2 1 84.84 12 6 38 0 InChI=1S/C30H32O8/c1-16-17(2)30(21-6-9-23-27(13-21)36-15-34-23)38-29(16)20-7-10-24(25(12-20)32-4)37-18(3)28(31)19-5-8-22-26(11-19)35-14-33-22/h5-13,16-18,28-31H,14-15H2,1-4H3/t16-,17-,18-,28-,29+,30+/m1/s1 XYQJFJKRYAIFAO-OAXIEFTGSA-N COc1cc(ccc1O[C@@H]([C@H](c1ccc2c(c1)OCO2)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc2c(c1)OCO2 NPC474990 Saucerneol G 1-(1,3-benzodioxol-5-yl)-4-(6-hydroxy-1,3-benzodioxol-5-yl)-2,3-dimethylbutan-1-one CHEMBL491245 25135943 NPC474990 C20H20O6 356.13 -0.5801 3 3.035 1 1 74.22 8 4 26 0 InChI=1S/C20H20O6/c1-11(5-14-7-18-19(8-15(14)21)26-10-25-18)12(2)20(22)13-3-4-16-17(6-13)24-9-23-16/h3-4,6-8,11-12,21H,5,9-10H2,1-2H3 NZZRRNMWPWPQPA-UHFFFAOYSA-N CC(C(C(=O)c1ccc2c(c1)OCO2)C)Cc1cc2OCOc2cc1O NPC259742 Saucerneol I (1S,2S,3S,4S)-1,4-bis(1,3-benzodioxol-5-yl)-2,3-dimethylbutane-1,4-diol CHEMBL483652 25135812 UNPD85824 NPC259742 C20H22O6 358.14 -1.36 3 2.804 2 2 77.38 9 4 26 0 InChI=1S/C20H22O6/c1-11(19(21)13-3-5-15-17(7-13)25-9-23-15)12(2)20(22)14-4-6-16-18(8-14)26-10-24-16/h3-8,11-12,19-22H,9-10H2,1-2H3/t11-,12-,19-,20-/m0/s1 OVWAGJLFSLWWFE-HIGYNYDNSA-N C[C@@H]([C@@H]([C@@H](c1ccc2c(c1)OCO2)O)C)[C@@H](c1ccc2c(c1)OCO2)O NPC93783 Saucerneol Methyl Ether (1R,2R)-1-(3,4-dimethoxyphenyl)-2-[4-[(2S,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol CHEMBL3105545 10030510 UNPD181791 NPC93783 C32H40O8 552.27 -0.911 4.1 5.143 2 1 84.84 20 4 40 2 InChI=1S/C32H40O8/c1-18-19(2)32(40-31(18)22-10-13-25(35-5)28(16-22)37-7)23-11-14-26(29(17-23)38-8)39-20(3)30(33)21-9-12-24(34-4)27(15-21)36-6/h9-20,30-33H,1-8H3/t18-,19-,20-,30+,31+,32+/m1/s1 JYXVAMLAJSGCDL-PLCQSOOISA-N COc1cc(ccc1O[C@@H]([C@@H](c1ccc(c(c1)OC)OC)O)C)[C@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)OC NPC100573 Sauristolactam CHEMBL512443 131002 ZINC000005996060 19402 NPC100573 C17H13NO3 279.09 -1.0446 2.89 3.002 2 1 49.77 4 4 21 0 InChI=1S/C17H13NO3/c1-18-12-7-9-5-3-4-6-10(9)15-14(12)11(17(18)20)8-13(19)16(15)21-2/h3-8,19H,1-2H3 WRFZNTLPRUIGKH-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1cc3n(c2=O)C NPC45774 Saurucinol K 4-[(2S,3R,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol CHEMBL3105542 76335615 UNPD217501 NPC45774 C21H26O5 358.18 -0.6038 3.22 3.449 1 1 57.15 11 3 26 0 InChI=1S/C21H26O5/c1-12-13(2)21(15-7-9-17(23-3)19(11-15)25-5)26-20(12)14-6-8-16(22)18(10-14)24-4/h6-13,20-22H,1-5H3/t12-,13+,20+,21-/m1/s1 YPQNDHHCUQGPFN-YVACJMOASA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@@H]([C@@H]1C)C)c1ccc(c(c1)OC)O NPC33832 Saurunarin (7R,8S,9S)-9-(1,3-benzodioxol-5-yl)-7,8-dimethyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-5-ol CHEMBL3104951 76331996 UNPD223830 NPC33832 C20H20O5 340.13 -0.4792 3.11 4.098 0 1 57.15 4 5 25 0 InChI=1S/C20H20O5/c1-10-5-13-14(21)7-17-20(25-9-24-17)19(13)18(11(10)2)12-3-4-15-16(6-12)23-8-22-15/h3-4,6-7,10-11,18,21H,5,8-9H2,1-2H3/t10-,11+,18+/m1/s1 UFGNCOLKCKXERC-DDBGAENHSA-N C[C@@H]1Cc2c(O)cc3c(c2[C@@H]([C@H]1C)c1ccc2c(c1)OCO2)OCO3 NPC116019 Saururin A 6-[(2S,3R)-4-(6-hydroxy-1,3-dihydro-2-benzofuran-5-yl)-2,3-dimethylbutyl]-1,3-benzodioxol-5-ol CHEMBL491385 44576260 19404 NPC116019 C21H24O5 356.16 -0.445 3.22 3.721 1 2 68.15 9 4 26 0 InChI=1S/C21H24O5/c1-12(3-14-5-16-9-24-10-17(16)6-18(14)22)13(2)4-15-7-20-21(8-19(15)23)26-11-25-20/h5-8,12-13,22-23H,3-4,9-11H2,1-2H3/t12-,13+/m1/s1 NFRPGCQSGHWKCJ-OLZOCXBDSA-N C[C@H]([C@@H](Cc1cc2COCc2cc1O)C)Cc1cc2OCOc2cc1O NPC230968 Savinin (3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one CHEMBL395263 5281867 ZINC000100059302 NPC230968 C20H16O6 352.09 -0.3976 3 3.341 2 0 63.22 3 5 26 0 InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1 CMJGAYUQSLJSCR-ULIPXBITSA-N O=C1OC[C@@H](/C/1=C\c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC471603 Sb-202190 CHEMBL278041 NPC471603 C20H14FN3O 331.11 -0.401 3.11 4.573 3 2 61.8 5 4 25 0 InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24) QHKYPYXTTXKZST-UHFFFAOYSA-N Oc1ccc(cc1)c1nc(c([nH]1)c1ccc(cc1)F)c1ccncc1 NPC471593 Sc-560 5-(4-chlorophenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole CHEMBL26915 4306515 NPC471593 C17H12ClF3N2O 352.06 1.8038 2.56 6.029 2 0 26.53 9 3 24 1 InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3 PQUGCKBLVKJMNT-UHFFFAOYSA-N COc1ccc(cc1)n1nc(cc1c1ccc(cc1)Cl)C(F)(F)F NPC41182 Scalarafuran [(4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate CHEMBL1078681 46882346 UNPD20095 NPC41182 C27H40O4 428.29 1.2077 3.99 7.828 3 1 59.67 9 5 31 1 InChI=1S/C27H40O4/c1-16(28)31-19-12-22-26(5)11-8-20-24(2,3)9-7-10-25(20,4)21(26)13-23(29)27(22,6)18-15-30-14-17(18)19/h14-15,19-23,29H,7-13H2,1-6H3/t19-,20-,21+,22-,23+,25-,26+,27+/m0/s1 JRKYCNUZXAQLDW-PVRRMCBNSA-N CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@@H]4[C@]([C@H]3C[C@H]([C@@]2(c2c1coc2)C)O)(C)CCCC4(C)C NPC170812 Scandenin 4-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-2-one CHEMBL1603825 54676535 UNPD115074 19435 NPC170812 C26H26O6 434.17 1.8911 3.66 4.875 2 2 85.22 11 4 32 0 InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3 AAKJUGSASOCUFQ-UHFFFAOYSA-N COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c2c1c(O)c(c(=O)o2)c1ccc(cc1)O NPC108278 Scensidin 2,8-dichloro-3,9-dimethoxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one CHEMBL1081411 14805248 UNPD21954 NPC108278 C17H14Cl2O5 368.02 2.4238 2.56 3.86 1 0 53.99 8 3 24 0 InChI=1S/C17H14Cl2O5/c1-7-13-9(5-10(21-3)14(7)18)23-16-8(2)15(19)11(22-4)6-12(16)24-17(13)20/h5-6H,1-4H3 AYDBBWJGHVYDQE-UHFFFAOYSA-N COc1cc2OC(=O)c3c(Oc2c(c1Cl)C)cc(c(c3C)Cl)OC NPC175067 Schinlignin A 5-[(2S,3S,4R,5R)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2,3-dimethoxyphenol CHEMBL3105544 49871578 UNPD72235 NPC175067 C23H30O7 418.2 -0.7074 3.22 2.561 1 1 75.61 15 3 30 0 InChI=1S/C23H30O7/c1-12-13(2)21(15-10-18(26-4)23(29-7)19(11-15)27-5)30-20(12)14-8-16(24)22(28-6)17(9-14)25-3/h8-13,20-21,24H,1-7H3/t12-,13+,20-,21+/m0/s1 NRYABYTUBVDSHN-WVGOSAFVSA-N COc1c(O)cc(cc1OC)[C@H]1O[C@H]([C@@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)OC NPC258322 Schisandrene CHEMBL479899 11613047 NPC258322 C29H26O8 502.16 0.116 3.77 5.367 2 0 81.68 8 6 37 1 InChI=1S/C29H26O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15,24H,2,10,13-14H2,1,3-4H3/t15-,24+/m1/s1 VBNGAFROWJLPCL-MYYSRTQBSA-N COc1c2OCOc2cc2c1c1c(C[C@H](C(=C)[C@@H]2OC(=O)c2ccccc2)C)cc2c(c1OC)OCO2 NPC207702 Schisandrin A CHEMBL253908 155256 ZINC000018269545 NPC207702 C24H32O6 416.22 0.5984 3.44 4.556 0 0 55.38 14 3 30 0 InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+ JEJFTTRHGBKKEI-OKILXGFUSA-N COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c(c(c3)OC)OC)C)cc(c1OC)OC NPC185680 Schisandrin B CHEMBL479488 108130 40699 NPC185680 C23H28O6 400.19 0.3993 3.33 4.483 0 0 55.38 10 4 29 0 InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 RTZKSTLPRTWFEV-UHFFFAOYSA-N COc1cc2CC(C)C(C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 NPC32189 Schisandrin C CHEMBL437412 443027 ZINC000017968619 32234 NPC32189 C22H24O6 384.16 0.2002 3.22 4.41 0 0 55.38 6 5 28 0 InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+ HTBWBWWADZJXID-TXEJJXNPSA-N COc1c2c(C[C@H](C)[C@@H](Cc3c2c(OC)c2c(c3)OCO2)C)cc2c1OCO2 NPC206737 Schisanhenol CHEMBL490125 73057 ZINC000001574833 8916 NPC206737 C23H30O6 402.2 0.1899 3.33 4.037 0 1 66.38 13 3 29 0 InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1 FYSHYFPJBONYCQ-QWHCGFSZSA-N COc1cc2C[C@H](C)[C@H](C)Cc3c(c2c(c1OC)O)c(OC)c(c(c3)OC)OC NPC166143 Schisanlactone A CHEMBL487866 44560613 ZINC000034809349 NPC166143 C30H40O4 464.29 3.6112 4.32 6.853 4 0 52.6 8 5 34 1 InChI=1S/C30H40O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-8,12,17,19,22-23,25H,9-11,13-16H2,1-6H3/t19-,22+,23+,25+,29+,30-/m0/s1 VJNOAOVMGNCSPJ-ZCTPSQTASA-N O=C1C=CC2=CC3=C(CC[C@H]2C(O1)(C)C)[C@]1([C@@](CC3)(C)[C@H](CC1)[C@@H]([C@H]1CC=C(C(=O)O1)C)C)C NPC126405 Schisantherin B CHEMBL490308 6438572 ZINC000021992911 32233 NPC126405 C28H34O9 514.22 0.8512 3.55 3.014 3 1 101.91 16 4 37 0 InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1 BKGUPIVDQHHVMV-RZGKOBFOSA-N C/C=C(\C(=O)O[C@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)/C NPC304821 Schisphenone (3S)-4-[6-[6-(hydroxymethyl)-2,3,4-trimethoxyphenyl]-7-methoxy-1,3-benzodioxol-5-yl]-3-methylbutan-2-one CHEMBL2386338 73351982 UNPD217238 NPC304821 C23H28O8 432.18 -0.5965 3.11 1.148 2 1 92.68 16 3 31 0 InChI=1S/C23H28O8/c1-12(13(2)25)7-14-8-17-21(31-11-30-17)23(29-6)18(14)19-15(10-24)9-16(26-3)20(27-4)22(19)28-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-/m0/s1 PNXAJTMQLCCLIC-LBPRGKRZSA-N OCc1cc(OC)c(c(c1c1c(C[C@@H](C(=O)C)C)cc2c(c1OC)OCO2)OC)OC NPC102256 Schizandrin CHEMBL253688 3001664 ZINC000003799118 30448 NPC102256 C24H32O7 432.21 0.1593 3.33 2.38 1 1 75.61 15 3 31 0 InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1 YEFOAORQXAOVJQ-RZFZLAGVSA-N COc1c(OC)cc2c(c1OC)c1c(cc(c(c1OC)OC)OC)C[C@@H]([C@@](C2)(C)O)C NPC14606 Sciadopitisin 5,7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one CHEMBL208908 5281696 ZINC000001531697 24920 NPC14606 C33H24O10 580.14 -2.5435 3.99 3.859 2 3 140.98 12 6 43 0 InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3 YCXRBCHEOFVYEN-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2O)OC NPC163508 Scirpusin A 4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol CHEMBL594088 21633203 ZINC000005618656 19516 NPC163508 C28H22O7 470.14 -2.6294 3.77 4.83 0 6 130.61 10 5 35 1 InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1+/t27-,28+/m0/s1 VJVQHVVOEFJLIO-BQYFGGCBSA-N Oc1cc(/C=C/c2ccc(cc2)O)c2c(c1)O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(c(c1)O)O NPC88454 Sclareol (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol CHEMBL294740 163263 UNPD126503 32757 NPC88454 C20H36O2 308.27 1.9765 3.44 5.989 2 2 40.46 11 2 22 1 InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 XVULBTBTFGYVRC-HHUCQEJWSA-N C=C[C@@](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C NPC153923 Sclerotiamide CHEMBL511731 10647785 UNPD197450 NPC153923 C26H29N3O5 463.21 -0.419 3.44 1.939 7 3 114.95 7 5 34 0 InChI=1S/C26H29N3O5/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)28-26)9-5-11-29(24)21(26)33/h6-8,10,16,18,30H,5,9,11-12H2,1-4H3,(H,27,32)(H,28,31)/t16-,18-,24-,25-,26+/m0/s1 CFJMAERFDLWMJL-LQKPOZSPSA-N OC1=Nc2c([C@@]31[C@H](O)[C@@]14[C@H](C3(C)C)C[C@@]3(C(=N1)O)N(C4=O)CCC3)ccc1c2C=CC(O1)(C)C NPC224270 Sclerotiorin [(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate CHEMBL1095515 6436015 ZINC000005247757 NPC224270 C21H23ClO5 390.12 1.0835 3.11 4.367 5 0 69.67 12 2 27 0 InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21+/m0/s1 SWJLTKXURNHVHE-UPWXJBBJSA-N CC[C@@H](/C=C(/C=C/C1=CC2=C(Cl)C(=O)[C@](C(=O)C2=CO1)(C)OC(=O)C)\C)C NPC275576 Scopadiol [(1R,4R,4aR,8R)-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoate CHEMBL455622 44559645 19520 NPC275576 C27H38O4 426.28 0.887 3.99 6.725 4 2 66.76 13 3 31 1 InChI=1S/C27H38O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,22-24,28-29H,2,8,11-12,14-18H2,1,3-4H3/b19-13+/t22-,23-,24?,26+,27-/m1/s1 WGSYIFPPMZUQAN-OWSHGPQLSA-N OC/C=C(/CC[C@@H]1C(=C)C[C@H](C2[C@]1(C)CCC[C@@]2(C)CO)OC(=O)c1ccccc1)\C NPC126516 Scopadulciol CHEMBL508227 44559641 19522 NPC126516 C27H36O4 424.26 -0.136 3.99 6.664 4 1 63.6 8 5 31 1 InChI=1S/C27H36O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19-,20+,22-,24+,25-,26-,27-/m0/s1 CFPMRJFTBKYCRR-FHEPDVDLSA-N OC[C@]1(C)CCC[C@]2([C@H]1[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@]32CC[C@](C3)(C(=O)C1)C)C NPC169913 Scoparic Acid A (1R,4aR,5R,8R,8aR)-8-benzoyloxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid CHEMBL478591 44584621 UNPD112141 25322 NPC169913 C27H36O5 440.26 1.0959 3.88 6.418 5 2 83.83 13 3 32 1 InChI=1S/C27H36O5/c1-18(13-16-28)11-12-21-19(2)17-22(32-24(29)20-9-6-5-7-10-20)23-26(21,3)14-8-15-27(23,4)25(30)31/h5-7,9-10,13,21-23,28H,2,8,11-12,14-17H2,1,3-4H3,(H,30,31)/b18-13+/t21-,22-,23-,26-,27-/m1/s1 GIQOHSBJFWWSAH-ZYEVQTAUSA-N OC/C=C(/CC[C@@H]1C(=C)C[C@H]([C@@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O)OC(=O)c1ccccc1)\C NPC240722 Scoparone 6,7-dimethoxychromen-2-one CHEMBL325864 8417 ZINC000000002067 40407 NPC240722 C11H10O4 206.06 0.1664 2.23 1.607 1 0 44.76 4 2 15 0 InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 GUAFOGOEJLSQBT-UHFFFAOYSA-N COc1cc2oc(=O)ccc2cc1OC NPC76336 Scopoletin 7-hydroxy-6-methoxychromen-2-one CHEMBL71851 5280460 ZINC000000057733 38731 NPC76336 C10H8O4 192.04 -0.2421 2.12 1.088 1 1 55.76 3 2 14 0 InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 RODXRVNMMDRFIK-UHFFFAOYSA-N COc1cc2ccc(=O)oc2cc1O NPC96294 Scopolin 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one CHEMBL225024 439514 ZINC000004082214 NPC96294 C16H18O9 354.1 -1.989 2.23 -0.02 6 4 134.91 9 3 25 0 InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 SGTCGCCQZOUMJJ-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2OC)[C@@H]([C@H]([C@@H]1O)O)O NPC193949 Scoulerine (13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol CHEMBL1235966 439654 ZINC000028465419 35624 NPC193949 C19H21NO4 327.15 -0.7202 3 1.51 1 2 62.16 6 4 24 0 InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 KNWVMRVOBAFFMH-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(O)c(cc1)OC NPC98069 Sculponeatin A CHEMBL1079531 15922655 UNPD13678 19559 NPC98069 C20H24O6 360.16 -1.1444 3 0.581 6 1 82.06 2 6 26 0 InChI=1S/C20H24O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h10-14,16,21H,1,3-8H2,2H3/t10-,11-,12+,13-,14-,16+,18+,19+,20+/m1/s1 VITOUEAQSWAQLD-ZIFJAMSESA-N C=C1[C@@H]2C[C@H]([C@@H]3[C@](C1=O)(C2)C(=O)O[C@@H]1[C@]23CO[C@H]3[C@@H]2[C@](CC1)(C)CO3)O NPC56413 Sculponeatin N CHEMBL2022475 49870969 UNPD202281 NPC56413 C20H28O4 332.2 0.0924 3.22 3.538 4 1 63.6 4 4 24 0 InChI=1S/C20H28O4/c1-12-13-5-6-14-19(8-4-7-18(2,3)15(19)10-21)11-24-17(23)20(14,9-13)16(12)22/h13-15,21H,1,4-11H2,2-3H3/t13-,14+,15-,19-,20+/m1/s1 CRJKTSIXXJOHPU-PULXTJHUSA-N OC[C@@H]1C(C)(C)CCC[C@@]21COC(=O)[C@]13[C@H]2CC[C@H](C1)C(=C)C3=O NPC19013 Sculponin D CHEMBL1079124 44557719 UNPD92254 NPC19013 C40H48O12 720.31 4.54 1.023 12 2 4 52 1 InChI=1S/C40H48O12/c1-34-6-4-22-38(15-48-29(26(34)38)46-13-34)24-20(41)9-17-11-36(24,32(44)50-22)28-19(17)3-8-40(52-28)18-10-21(42)25-37(12-18,31(40)43)33(45)51-23-5-7-35(2)14-47-30-27(35)39(23,25)16-49-30/h17-18,20-27,29-30,41-42H,3-16H2,1-2H3/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-,29+,30+,34+,35+,36+,37+,38+,39+,40+/m1/s1 UKVLVCQUVUORIL-GRBPIKCNSA-N O[C@@H]1C[C@@H]2C[C@]3([C@@H]1[C@]14CO[C@H]5[C@@H]4[C@](CC[C@@H]1OC3=O)(C)CO5)C(=O)[C@@]12CCC2=C(O1)[C@@]13C[C@H]2C[C@H]([C@H]3[C@@]23[C@@H](OC1=O)CC[C@@]1([C@H]3[C@H](OC2)OC1)C)O NPC319128 Scutebarbatine L [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate CHEMBL3577080 24809974 NPC319128 C33H41NO9 595.28 2.1386 3.99 3.996 10 1 138.32 19 4 43 1 InChI=1S/C33H41NO9/c1-19(2)26(41-21(4)35)30(38)43-28-27(42-29(37)23-11-9-15-34-17-23)32(6)20(3)10-8-12-24(32)31(5,33(28,7)39)14-13-22-16-25(36)40-18-22/h9-11,13-17,19,24,26-28,39H,8,12,18H2,1-7H3/b14-13+/t24-,26?,27+,28+,31-,32+,33+/m1/s1 QLQRVRCHRRIMMB-ZDYHSNSLSA-N CC(=O)OC(C(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(=CCC[C@@H]2[C@@]([C@@]1(C)O)(C)/C=C/C1=CC(=O)OC1)C)C(C)C NPC42678 Scutebarbatine Y [(1R,2S,3R,4R,4aS,8aR)-1-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate CHEMBL3577078 46929395 UNPD199727 NPC42678 C33H35NO7 557.24 1.804 4.21 5.858 8 1 112.02 13 5 41 1 InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-30(37)24-13-9-17-34-19-24)27(32(21,25)3)40-29(36)23-11-6-5-7-12-23/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/m1/s1 PFWQIGHLLAXZMX-IWSWVWQKSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1cccnc1)OC(=O)c1ccccc1)C NPC183270 Scutebata D [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] benzoate CHEMBL3577082 46183387 UNPD65338 NPC183270 C31H38O9 554.25 1.1675 3.88 5.1 9 0 114.43 13 5 40 1 InChI=1S/C31H38O9/c1-18-12-13-22(39-27(35)21-10-8-7-9-11-21)24-28(4)14-15-31(16-23(34)36-17-31)40-30(28,6)26(38-20(3)33)25(29(18,24)5)37-19(2)32/h7-12,22,24-26H,13-17H2,1-6H3/t22-,24-,25+,26+,28-,29+,30+,31+/m1/s1 XYYMUFSAXSAILU-HQCFMCSESA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)O[C@@]3(COC(=O)C3)CC[C@@]2([C@@H]2[C@]1(C)C(=CC[C@H]2OC(=O)c1ccccc1)C)C NPC63041 Scutehenanine A [(1R,2S,3R,4R,4aS,8aR)-1,3-dihydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate CHEMBL1078786 44556879 UNPD79712 NPC63041 C26H31NO6 453.22 1.4348 3.55 2.372 7 2 105.95 11 4 33 0 InChI=1S/C26H31NO6/c1-16-7-5-9-19-24(2,11-10-17-13-20(28)32-15-17)26(4,31)22(21(29)25(16,19)3)33-23(30)18-8-6-12-27-14-18/h6-8,10-14,19,21-22,29,31H,5,9,15H2,1-4H3/b11-10+/t19-,21+,22+,24-,25+,26+/m1/s1 RWNSVOOPOYYRLS-GLTZHHDWSA-N O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1cccnc1)O)C NPC124029 Scutehenanine B [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-5-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate CHEMBL1077449 44556948 UNPD71837 NPC124029 C33H37NO8 575.25 0.9717 4.1 5.71 9 1 121.25 11 6 42 1 InChI=1S/C33H37NO8/c1-20-10-8-14-23-30(20,2)27(41-28(37)21-11-6-5-7-12-21)26(36)32(4)31(23,3)24(16-33(42-32)17-25(35)39-19-33)40-29(38)22-13-9-15-34-18-22/h5-7,9-13,15,18,23-24,26-27,36H,8,14,16-17,19H2,1-4H3/t23-,24-,26-,27-,30-,31-,32-,33-/m0/s1 WFFUGMCEOIJHMN-GRTFKUIQSA-N O=C1OC[C@@]2(C1)C[C@H](OC(=O)c1cccnc1)[C@]1([C@](O2)(C)[C@@H](O)[C@@H]([C@@]2([C@@H]1CCC=C2C)C)OC(=O)c1ccccc1)C NPC211920 Scutehenanine C [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-5-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate CHEMBL1077450 44556949 UNPD177719 NPC211920 C33H37NO8 575.25 0.0882 4.1 5.755 9 1 121.25 10 6 42 1 InChI=1S/C33H37NO8/c1-20-10-8-14-23-30(20,2)27(41-28(37)21-11-6-5-7-12-21)26(36)32(4)31(23,3)24(16-33(42-32)17-25(35)39-19-33)40-29(38)22-13-9-15-34-18-22/h5-7,9,11-13,15,18,23-24,26-27,36H,1,8,10,14,16-17,19H2,2-4H3/t23-,24-,26-,27-,30-,31-,32-,33-/m0/s1 GMMYKYNDSYLONO-GRTFKUIQSA-N O=C1OC[C@@]2(C1)C[C@H](OC(=O)c1cccnc1)[C@]1([C@](O2)(C)[C@@H](O)[C@@H]([C@@]2([C@@H]1CCCC2=C)C)OC(=O)c1ccccc1)C NPC148860 Scutehenanine D [(1R,2S,3R,4S,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(2R)-6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate CHEMBL1077451 44556950 UNPD125163 NPC148860 C33H35NO8 573.24 0.854 4.1 5.879 9 1 121.25 12 6 42 1 InChI=1S/C33H35NO8/c1-19-10-8-14-23-31(19,2)26(41-29(36)21-13-9-15-34-17-21)27(42-28(35)20-11-6-5-7-12-20)33(4,38)32(23,3)24-16-22-18-39-30(37)25(22)40-24/h5-7,9-13,15,17,23-24,26-27,38H,8,14,16,18H2,1-4H3/t23-,24+,26-,27-,31-,32-,33-/m0/s1 NFCXCBLWABDYMW-FWQSJGQVSA-N O=C(c1ccccc1)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)C(=CCC[C@@H]2[C@@]([C@@]1(C)O)(C)[C@@H]1OC2=C(C1)COC2=O)C NPC130230 Scutellarein 5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL55415 5281697 ZINC000005842416 19567 NPC130230 C15H10O6 286.05 -2.3448 2.45 1.462 1 4 107.22 5 3 21 0 InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H JVXZRQGOGOXCEC-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O NPC43211 Scutellarin (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL487805 185617 ZINC000021992916 2606 NPC43211 C21H18O12 462.08 -3.9895 2.45 0.082 7 7 203.44 11 4 33 1 InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 DJSISFGPUUYILV-ZFORQUDYSA-N OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC21848 Secobarbital 5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione CHEMBL447 5193 33146 NPC21848 C12H18N2O3 238.13 -0.2495 2.23 3.272 5 2 82.25 9 1 17 0 InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17) KQPKPCNLIDLUMF-UHFFFAOYSA-N CCCC(C1(CC=C)C(=NC(=O)N=C1O)O)C NPC261607 Secotanapartholide A (4S,5S)-5-[(1S,2R)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one CHEMBL446076 10356188 ZINC000003914357 19620 NPC261607 C15H18O5 278.12 -0.2523 2.56 -0.353 5 1 80.67 7 2 20 0 InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12-,13-,15+/m0/s1 RTOGTHJTQOMSQZ-GZCFXPHUSA-N CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@@H]1C(=O)C=C[C@@]1(C)O NPC300312 Secotanapartholide B (4S,5S)-5-[(1S,2S)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-3-methylidene-4-(3-oxobutyl)oxolan-2-one CHEMBL513501 10265551 UNPD106594 NPC300312 C15H18O5 278.12 -0.2523 2.56 -0.353 5 1 80.67 7 2 20 0 InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3/t10-,12-,13-,15-/m0/s1 RTOGTHJTQOMSQZ-NHULGOKLSA-N CC(=O)CC[C@H]1C(=C)C(=O)O[C@@H]1[C@@H]1C(=O)C=C[C@]1(C)O NPC256640 Secotenuifolide A methyl (E)-2-[(1R)-1-hydroxy-2-oxopropyl]heptacos-2-enoate CHEMBL1078158 44557566 UNPD153572 NPC256640 C31H58O4 494.43 -6.617 4.43 12.695 4 1 63.6 31 0 35 2 InChI=1S/C31H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(31(34)35-3)30(33)28(2)32/h27,30,33H,4-26H2,1-3H3/b29-27+/t30-/m0/s1 RTQSGVCMOOHGNW-DHDJNVLLSA-N CCCCCCCCCCCCCCCCCCCCCCCC/C=C(\[C@H](C(=O)C)O)/C(=O)OC NPC27495 Secundiflorol I (6aR,11aR)-8,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol CHEMBL239005 44437740 UNPD86149 NPC27495 C17H16O5 300.1 -1.217 2.78 1.87 0 1 57.15 5 4 22 0 InChI=1S/C17H16O5/c1-19-15-6-11-12-8-21-13-5-9(18)3-4-10(13)17(12)22-14(11)7-16(15)20-2/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1 ICUCUXZJAYHKLS-SJCJKPOMSA-N COc1cc2c(cc1OC)O[C@@H]1[C@H]2COc2c1ccc(c2)O NPC35341 Selaginellin 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one CHEMBL3394769 16664188 UNPD38689 NPC35341 C34H24O5 512.16 -0.7042 4.65 7.348 2 4 97.99 8 5 39 1 InChI=1S/C34H24O5/c35-21-26-10-20-31(23-4-13-28(37)14-5-23)34(32(26)19-3-22-1-11-27(36)12-2-22)33(24-6-15-29(38)16-7-24)25-8-17-30(39)18-9-25/h1-2,4-18,20,35-38H,21H2 SJSFYXIEVFIZJC-UHFFFAOYSA-N OCc1ccc(c(c1C#Cc1ccc(cc1)O)C(=C1C=CC(=O)C=C1)c1ccc(cc1)O)c1ccc(cc1)O NPC35630 Selaginellin M 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-one CHEMBL3394770 71575995 UNPD220978 NPC35630 C35H26O5 526.18 -0.2957 4.76 7.867 2 3 86.99 9 5 40 1 InChI=1S/C35H26O5/c1-40-31-18-9-26(10-19-31)34(25-7-16-30(39)17-8-25)35-32(24-5-14-29(38)15-6-24)21-11-27(22-36)33(35)20-4-23-2-12-28(37)13-3-23/h2-3,5-19,21,36-38H,22H2,1H3 LPEPBNUNFHGLSZ-UHFFFAOYSA-N COc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1c(C#Cc2ccc(cc2)O)c(CO)ccc1c1ccc(cc1)O NPC291186 Selenomethionine (2S)-2-azaniumyl-4-methylselanylbutanoate CHEMBL113178 53262363;105024 UNPD150325 NPC291186 C5H11NO2Se 197 -1.3209 1.57 -2.108 3 2 63.32 7 0 9 0 InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 RJFAYQIBOAGBLC-BYPYZUCNSA-N C[Se]CC[C@@H](C(=O)O)N NPC189290 Selin-11-En-4Alpha-Ol (1R,4aR,7R,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol CHEMBL505457 15560330 UNPD9975 19674 NPC189290 C15H26O 222.2 1.1904 3 4.724 1 1 20.23 5 2 16 0 InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,14-,15-/m1/s1 DPQYOKVMVCQHMY-KBUPBQIOSA-N CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C NPC193471 Senecionine CHEMBL362153 5280906 ZINC000095851257 NPC193471 C18H25NO5 335.17 0.6098 2.78 1.203 6 1 76.07 4 3 24 0 InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 HKODIGSRFALUTA-JTLQZVBZSA-N C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 NPC31627 Senegalensin 5-hydroxy-3-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one CHEMBL565072 402594 27073 NPC31627 C25H26O6 422.17 0.2818 3.55 3.543 2 3 96.22 11 4 31 0 InChI=1S/C25H26O6/c1-13(2)5-10-16-21(27)20-22(28)18(14-6-8-15(26)9-7-14)12-30-24(20)17-11-19(25(3,4)29)31-23(16)17/h5-9,12,19,26-27,29H,10-11H2,1-4H3 KQLMUJOKBRYEHR-UHFFFAOYSA-N CC(=CCc1c2OC(Cc2c2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C(O)(C)C)C NPC92403 Sennoside B (9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid CHEMBL445268 91440 NPC92403 C42H38O20 862.2 -6.3452 3.88 0.662 16 12 347.96 21 8 62 2 InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 IPQVTOJGNYVQEO-AIFLABODSA-N OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC199595 Sentulic Acid (1S,2S,4aR,4bR,6aR,10aR,12aR)-1-(2-carboxyethyl)-1,4a,6a,9,9-pentamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-4b-carboxylic acid CHEMBL2041872 70683988 UNPD210124 NPC199595 C30H46O4 470.34 2.9632 4.32 9.989 4 2 74.6 13 4 34 1 InChI=1S/C30H46O4/c1-19(2)20-10-13-29(7)23(28(20,6)12-11-24(31)32)9-8-21-22-18-26(3,4)14-15-27(22,5)16-17-30(21,29)25(33)34/h8,20,22-23H,1,9-18H2,2-7H3,(H,31,32)(H,33,34)/t20-,22-,23+,27+,28-,29+,30+/m0/s1 VUWARXIOXCJWQT-IMQJRXMUSA-N OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC=C1[C@]2(CC[C@@]2([C@H]1CC(C)(C)CC2)C)C(=O)O)C)C(=C)C NPC11147 Septicine (8aR)-6,7-bis(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizine CHEMBL1092163 10763252 UNPD77359 NPC11147 C24H29NO4 395.21 -0.6582 3.55 3.306 1 0 40.16 10 4 29 0 InChI=1S/C24H29NO4/c1-26-21-9-7-16(12-23(21)28-3)19-14-18-6-5-11-25(18)15-20(19)17-8-10-22(27-2)24(13-17)29-4/h7-10,12-13,18H,5-6,11,14-15H2,1-4H3/t18-/m1/s1 MXMHNOVMTJDCLE-GOSISDBHSA-N COc1ccc(cc1OC)C1=C(C[C@@H]2N(C1)CCC2)c1ccc(c(c1)OC)OC NPC120280 Sequirin C 4-[(E,3S,4S)-4,5-dihydroxy-1-(4-hydroxyphenyl)pent-1-en-3-yl]benzene-1,2-diol CHEMBL1689216 12315463 ZINC000014696109 19740 NPC120280 C17H18O5 302.12 -1.9068 2.78 2.135 2 5 101.15 10 2 22 0 InChI=1S/C17H18O5/c18-10-17(22)14(12-4-8-15(20)16(21)9-12)7-3-11-1-5-13(19)6-2-11/h1-9,14,17-22H,10H2/b7-3+/t14-,17+/m0/s1 UWWISKPOVFKUES-SITIDLGXSA-N OC[C@H]([C@H](c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)O)O NPC194593 Sequoiaflavone 5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one CHEMBL255493 5484010 ZINC000029042407 19741 NPC194593 C31H20O10 552.11 -3.3605 3.77 2.821 2 5 162.98 10 6 41 0 InChI=1S/C31H20O10/c1-39-17-9-20(34)29-23(37)12-26(40-27(29)10-17)15-4-7-19(33)18(8-15)28-21(35)11-22(36)30-24(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13,32-36H,1H3 TYUMAYSMJLPFAN-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O NPC86892 Seravshanin [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate CHEMBL70302 10317265 ZINC000026290182 NPC86892 C20H22O7 374.14 1.1712 2.89 3.089 5 0 88.13 10 3 27 0 InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(27-20(4,5)18(17)24-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3/t17-,18-/m1/s1 BUTUNJHEBGRWGK-QZTJIDSGSA-N CC(=O)O[C@@H]1[C@H](OC(=O)C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1 NPC219143 Serine (2S)-2-azaniumyl-3-hydroxypropanoate CHEMBL11298 6857581;5951 UNPD21117 NPC219143 C3H7NO3 105.04 -1.5955 1.35 -3.956 4 3 83.55 5 0 7 0 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 MTCFGRXMJLQNBG-REOHCLBHSA-N OC[C@@H](C(=O)O)N NPC220765 Serotonin 3-(2-aminoethyl)-1H-indol-5-ol CHEMBL39 5202 UNPD34314 25361 NPC220765 C10H12N2O 176.09 -1.3634 2.23 0.547 2 3 62.04 4 2 13 0 InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 QZAYGJVTTNCVMB-UHFFFAOYSA-N NCCc1c[nH]c2c1cc(O)cc2 NPC13007 Sesalin 8,8-dimethylpyrano[2,3-f]chromen-2-one CHEMBL71358 68229 ZINC000000265504 19769 NPC13007 C14H12O3 228.08 1.1778 2.67 2.932 1 0 35.53 2 3 17 0 InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3 QUVCQYQEIOLHFZ-UHFFFAOYSA-N CC1(C)C=Cc2c(O1)ccc1c2oc(=O)cc1 NPC171928 Sesamin 5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole CHEMBL252915 72307 ZINC000001668768 37112 NPC171928 C20H18O6 354.11 -1.6034 3 2.576 2 0 55.38 2 6 26 0 InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1 PEYUIKBAABKQKQ-AFHBHXEDSA-N C1Oc2c(O1)cc(cc2)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 NPC247871 Sesamol 1,3-benzodioxol-5-ol CHEMBL1517998 68289 ZINC000000164504 19764 NPC247871 C7H6O3 138.03 -0.763 1.9 0.872 0 1 38.69 1 2 10 0 InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2 LUSZGTFNYDARNI-UHFFFAOYSA-N Oc1ccc2c(c1)OCO2 NPC99836 Sesquicannabigerol 5-pentyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol CHEMBL1823117 54669855 UNPD203404 NPC99836 C26H40O2 384.3 2.6709 4.1 8.583 0 2 40.46 19 1 28 2 InChI=1S/C26H40O2/c1-6-7-8-15-23-18-25(27)24(26(28)19-23)17-16-22(5)14-10-13-21(4)12-9-11-20(2)3/h11,13,16,18-19,27-28H,6-10,12,14-15,17H2,1-5H3/b21-13+,22-16+ WYEFRBILENQYOH-CZHHEZJISA-N CCCCCc1cc(O)c(c(c1)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C NPC246693 Shikonin 5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione CHEMBL9470 479503 ZINC000002015152 25757 NPC246693 C16H16O5 288.1 0.0184 2.67 0.858 3 3 94.83 8 2 21 0 InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1 NEZONWMXZKDMKF-SNVBAGLBSA-N CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)O)C NPC113428 Shikonofuran C [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 3-methylbutanoate CHEMBL1946217 5321288 19808 NPC113428 C21H26O5 358.18 1.2033 3.22 4.098 2 2 79.9 14 2 26 0 InChI=1S/C21H26O5/c1-13(2)5-8-19(26-21(24)9-14(3)4)15-10-20(25-12-15)17-11-16(22)6-7-18(17)23/h5-7,10-12,14,19,22-23H,8-9H2,1-4H3 RQSVDMLEQSPRMK-UHFFFAOYSA-N CC(CC(=O)OC(c1coc(c1)c1cc(O)ccc1O)CC=C(C)C)C NPC61284 Shikonofuran D [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 2-methylpropanoate CHEMBL1946216 5321289 19809 NPC61284 C20H24O5 344.16 1.3299 3.11 3.314 2 2 79.9 13 2 25 0 InChI=1S/C20H24O5/c1-12(2)5-8-18(25-20(23)13(3)4)14-9-19(24-11-14)16-10-15(21)6-7-17(16)22/h5-7,9-11,13,18,21-22H,8H2,1-4H3 CXGBJXJKCPQSQI-UHFFFAOYSA-N CC(=CCC(c1coc(c1)c1cc(O)ccc1O)OC(=O)C(C)C)C NPC308799 Shikonofuran E [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] 3-methylbut-2-enoate CHEMBL1944654 5321290 19810 NPC308799 C21H24O5 356.16 2.0451 3.22 3.646 2 2 79.9 13 2 26 0 InChI=1S/C21H24O5/c1-13(2)5-8-19(26-21(24)9-14(3)4)15-10-20(25-12-15)17-11-16(22)6-7-18(17)23/h5-7,9-12,19,22-23H,8H2,1-4H3 MIIXCJKPPPUPOJ-UHFFFAOYSA-N CC(=CCC(c1coc(c1)c1cc(O)ccc1O)OC(=O)C=C(C)C)C NPC228940 Shimobashiric Acid C (2R)-2-[(1R,2R,3R,4R)-2-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-3,4-bis(3,4-dihydroxyphenyl)cyclobutanecarbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid CHEMBL3113338 76335838 UNPD215469 NPC228940 C36H32O16 720.17 -5.0848 3.66 2.724 8 10 289.04 24 5 52 2 InChI=1S/C36H32O16/c37-19-5-1-15(9-23(19)41)11-27(33(45)46)51-35(49)31-29(17-3-7-21(39)25(43)13-17)30(18-4-8-22(40)26(44)14-18)32(31)36(50)52-28(34(47)48)12-16-2-6-20(38)24(42)10-16/h1-10,13-14,27-32,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29-,30-,31-,32-/m1/s1 SUYLTDFWHNXGDX-DFPPRZEMSA-N OC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)[C@H]1[C@H](C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)O)[C@@H]([C@H]1c1ccc(c(c1)O)O)c1ccc(c(c1)O)O NPC194100 Shinjudilactone CHEMBL164428 10317384 ZINC000006488796 19811 NPC194100 C20H24O7 376.15 -0.8804 2.89 0.413 7 2 110.13 5 5 27 0 InChI=1S/C20H24O7/c1-8-4-12(21)15(23)18(3)10(8)5-13-19-7-26-17(24)20(25,16(18)19)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-16,23,25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,18-,19-,20-/m1/s1 XCAPDGKSNAMUQC-XRFSQBOSSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)[C@@H](C)[C@]3(O)C(=O)OC4)C)O)C NPC472534 Shinjulactone A CHEMBL349383 44375396 NPC472534 C20H26O7 378.17 -1.0302 2.89 -0.422 7 4 116.45 6 5 27 0 InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-13,15-17,21,23-25H,2,5-7H2,1,3H3/t10-,11-,12-,13+,15-,16+,17+,18+,19+,20-/m0/s1 RSGAOKBKALIZEE-RSIVDQDWSA-N O=C1O[C@@H]2C[C@H]3C(=C[C@@H]([C@H]([C@@]3([C@@H]3[C@@]42[C@@H](C1)C(=C)[C@@H]([C@@]3(OC4)O)O)C)O)O)C NPC34963 Shizukaol B CHEMBL1813267 56661508 UNPD179728 NPC34963 C40H44O13 732.28 0.4584 4.43 0.317 13 2 189.03 9 9 53 1 InChI=1S/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t18-,21-,23-,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1 NCEFZVURTXZBJM-CLPLISGISA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C1=C5C[C@@H]3[C@]4(C)[C@@H]4C[C@@H]4[C@@]3(O)COC(=O)/C(=C/COC(=O)CCC(=O)OC1)/C)[C@@H]1[C@H]2C1)C)/C NPC469674 Shizukaol C CHEMBL1097994 NPC469674 C35H40O10 620.26 -0.3243 4.21 0.725 10 3 156.66 15 8 45 0 InChI=1S/C35H40O10/c1-7-13(2)29(39)44-12-16-18-9-21-25(36)15-8-17(15)32(21,4)22-11-34(42)20-10-19(20)33(5)27(34)24(35(18,22)45-31(16)41)23(26(37)28(33)38)14(3)30(40)43-6/h7,15,17,19-22,25,28,36,38,42H,8-12H2,1-6H3/b13-7+,23-14+/t15-,17+,19+,20-,21-,22-,25+,28-,32-,33-,34-,35-/m0/s1 RQSUWQLZEDOFRR-NAJUWFPCSA-N COC(=O)/C(=C\1/C(=O)[C@H](O)[C@@]2(C3=C1[C@]14OC(=O)C(=C1C[C@@H]1[C@]([C@@H]4C[C@]3(O)[C@@H]3[C@H]2C3)(C)[C@@H]2C[C@@H]2[C@H]1O)COC(=O)/C(=C/C)/C)C)/C NPC241935 Shizukaol F CHEMBL1813268 56681897 UNPD142350 NPC241935 C40H44O13 732.28 0.3517 4.43 -0.013 13 2 189.03 9 9 53 1 InChI=1S/C40H44O13/c1-16-8-29(43)52-15-39(48)24-11-23(24)37(3)25(39)12-22-20(14-51-28(42)7-6-27(41)50-13-16)36(47)53-40(22)26(37)10-19-18-9-21(18)38(4)31(19)32(40)30(33(44)34(38)45)17(2)35(46)49-5/h8,18,21,23-26,32,34,45,48H,6-7,9-15H2,1-5H3/b16-8+,30-17-/t18-,21-,23-,24+,25-,26+,32+,34+,37+,38+,39+,40+/m1/s1 XOCHXEVAPBOSPH-RCNNXFIWSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C1=C5C[C@@H]3[C@]4(C)[C@@H]4C[C@@H]4[C@@]3(O)COC(=O)/C=C(\C)/COC(=O)CCC(=O)OC1)[C@@H]1[C@H]2C1)C)/C NPC279478 Shizukaol H CHEMBL1811934 56659161 UNPD8855 NPC279478 C40H44O14 748.27 -0.3005 4.32 -0.348 14 3 209.26 10 9 54 1 InChI=1S/C40H44O14/c1-15-6-27(42)53-14-39(49)23-9-22(23)37(3)25(39)10-21-19(13-51-28(43)11-24(41)36(48)52-12-15)35(47)54-40(21)26(37)8-18-17-7-20(17)38(4)30(18)31(40)29(32(44)33(38)45)16(2)34(46)50-5/h6,17,20,22-26,31,33,41,45,49H,7-14H2,1-5H3/b15-6+,29-16-/t17-,20-,22-,23+,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1 PHCXHKSHMYZRPK-WPCIVLODSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C(C[C@@H]4[C@@]5([C@@H]13)OC(=O)C1=C5C[C@@H]3[C@]4(C)[C@@H]4C[C@@H]4[C@@]3(O)COC(=O)/C=C(\C)/COC(=O)[C@H](CC(=O)OC1)O)[C@@H]1[C@H]2C1)C)/C NPC164778 Shogaol (E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one CHEMBL25948 5281794 ZINC000001531865 40935 NPC164778 C17H24O3 276.17 -0.8747 3 4.225 1 1 46.53 12 1 20 0 InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7+ OQWKEEOHDMUXEO-BQYQJAHWSA-N CCCCC/C=C/C(=O)CCc1ccc(c(c1)OC)O NPC94943 Siamenol 6-methyl-3-(3-methylbut-2-enyl)-9H-carbazol-2-ol CHEMBL444482 477436 UNPD88961 NPC94943 C18H19NO 265.15 1.6387 3.22 4.697 1 2 36.02 6 3 20 0 InChI=1S/C18H19NO/c1-11(2)4-6-13-9-15-14-8-12(3)5-7-16(14)19-17(15)10-18(13)20/h4-5,7-10,19-20H,6H2,1-3H3 BBPNJGRZPSCZBB-UHFFFAOYSA-N CC(=CCc1cc2c(cc1O)[nH]c1c2cc(C)cc1)C NPC187722 Siaresinolic Acid (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL495641 12315525 UNPD158193 25297 NPC187722 C30H48O4 472.36 1.2979 4.32 6.756 4 3 77.76 11 5 34 1 InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1 KFALHTDSQSJCFC-LLICELPBSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C)C NPC297342 Sibiricose A6 [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate CHEMBL3581236 6326021 ZINC000067912732 19851 NPC297342 C23H32O15 548.17 -4.1441 2.34 -2.528 12 8 234.29 21 3 38 3 InChI=1S/C23H32O15/c1-33-11-5-10(6-12(34-2)16(11)28)3-4-15(27)36-21-18(30)14(8-25)37-23(21,9-26)38-22-20(32)19(31)17(29)13(7-24)35-22/h3-6,13-14,17-22,24-26,28-32H,7-9H2,1-2H3/b4-3+/t13-,14-,17-,18-,19+,20-,21+,22-,23+/m1/s1 WTCVROXOIQEIRC-IBVGEFGBSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC75724 Sibiriquinone A 8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-1,4-dione CHEMBL388964 10039317 ZINC000014614473 19854 NPC75724 C19H20O2 280.15 1.914 3.33 5.517 2 0 34.14 5 3 21 1 InChI=1S/C19H20O2/c1-11(2)14-10-16(20)17-12-6-5-9-19(3,4)15(12)8-7-13(17)18(14)21/h5-8,10-11H,9H2,1-4H3 QLYRTJYMSVNUFC-UHFFFAOYSA-N CC(C1=CC(=O)c2c(C1=O)ccc1c2C=CCC1(C)C)C NPC134882 Sibiriquinone B 8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-1,4-dione CHEMBL227074 9971020 ZINC000014614474 19855 NPC134882 C19H22O2 282.16 0.9618 3.33 5.667 2 0 34.14 5 3 21 1 InChI=1S/C19H22O2/c1-11(2)14-10-16(20)17-12-6-5-9-19(3,4)15(12)8-7-13(17)18(14)21/h7-8,10-11H,5-6,9H2,1-4H3 MRPWFJPXXDIFAE-UHFFFAOYSA-N CC(C1=CC(=O)c2c(C1=O)ccc1c2CCCC1(C)C)C NPC476088 Sid134751 3,8-dihydroxy-10-methoxy-9-[(E)-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one CHEMBL525350 5458462 NPC476088 C26H26O6 434.17 0.8275 3.66 4.524 1 2 85.22 11 4 32 0 InChI=1S/C26H26O6/c1-13(2)6-8-16-18(30-5)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(27)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+ FWIXOUMETCCFPO-SOFGYWHQSA-N COc1cc2oc3c4ccc(cc4OC(c3c(=O)c2c(c1/C=C/C(C)C)O)C=C(C)C)O NPC416184 Sid14730841 1,3-benzodioxol-5-yl(piperidin-1-yl)methanethione CHEMBL1492484 347809 NPC416184 C13H15NO2S 249.08 -0.8792 2.45 2.922 1 0 53.79 2 3 17 0 InChI=1S/C13H15NO2S/c17-13(14-6-2-1-3-7-14)10-4-5-11-12(8-10)16-9-15-11/h4-5,8H,1-3,6-7,9H2 GRKFQNCLGKIJKV-UHFFFAOYSA-N S=C(c1ccc2c(c1)OCO2)N1CCCCC1 NPC469978 Sid14737105 1-(1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropan-1-one CHEMBL1606959 147354 NPC469978 C15H19NO3 261.14 -1.3477 2.67 1.884 2 0 38.77 4 3 19 0 InChI=1S/C15H19NO3/c17-13(6-9-16-7-2-1-3-8-16)12-4-5-14-15(10-12)19-11-18-14/h4-5,10H,1-3,6-9,11H2 DJXZMJWCDITTEO-UHFFFAOYSA-N O=C(c1ccc2c(c1)OCO2)CCN1CCCCC1 NPC469808 Sid17403365 (E)-3-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylprop-2-en-1-one CHEMBL118703 682145 NPC469808 C14H15NO4 261.1 -0.6841 2.45 1.209 3 0 48 3 3 19 0 InChI=1S/C14H15NO4/c16-14(15-5-7-17-8-6-15)4-2-11-1-3-12-13(9-11)19-10-18-12/h1-4,9H,5-8,10H2/b4-2+ YGGASQPEKIGCKJ-DUXPYHPUSA-N O=C(N1CCOCC1)/C=C/c1ccc2c(c1)OCO2 NPC152771 Sid22405478 [(9S,10S)-10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate CHEMBL1538873 15945056 ZINC000008829767 NPC152771 C19H20O6 344.13 1.4115 2.89 2.8 4 1 82.06 8 3 25 0 InChI=1S/C19H20O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,15,17,21H,1-4H3/b10-5-/t15-,17-/m0/s1 KJWFOHVSTFGWGZ-ODZVBOMLSA-N C/C=C(\C(=O)O[C@H]1[C@@H](O)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C NPC90411 Sid22414536 7-hydroxy-5-methoxy-3H-2-benzofuran-1-one CHEMBL507369 181107 UNPD160001 NPC90411 C9H8O4 180.04 -0.5916 2.01 0.98 2 1 55.76 3 2 13 0 InChI=1S/C9H8O4/c1-12-6-2-5-4-13-9(11)8(5)7(10)3-6/h2-3,10H,4H2,1H3 DQVAVEZQPWBKEW-UHFFFAOYSA-N COc1cc(O)c2c(c1)COC2=O NPC64359 Sid24823998 (E)-1-(2-hydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one CHEMBL317469 5380645 ZINC000004104687 NPC64359 C16H14O3 254.09 -0.4148 2.89 5.301 1 1 46.53 6 2 19 1 InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b10-7+ GUNGQVJAKLIYDG-JXMROGBWSA-N COc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1 NPC131718 Sid24824100 1H-indole-3-carboxamide CHEMBL379099 2192542 UNPD134147 NPC131718 C9H8N2O 160.06 -0.502 2.12 2.522 3 3 59.87 2 2 12 0 InChI=1S/C9H8N2O/c10-9(12)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H2,10,12) LSGKMZLPZFPAIN-UHFFFAOYSA-N OC(=N)c1c[nH]c2c1cccc2 NPC304954 Sid26657808 (2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one CHEMBL446827 16376440 ZINC000010215935 NPC304954 C16H12O5 284.07 -1.3693 2.67 2.419 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-14-6-9(2-5-12(14)18)7-15-16(19)11-4-3-10(17)8-13(11)21-15/h2-8,17-18H,1H3/b15-7- HPSPCMSCDNHZJM-CHHVJCJISA-N COc1cc(ccc1O)/C=C/1\Oc2c(C1=O)ccc(c2)O NPC470003 Sid4253497 sodium;(2S)-2-hydroxy-2-[8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]butanoate CHEMBL164269 23705698 NPC470003 C20H18N2O5.Na 365.11 -2.8738 2.89 0.832 7 2 113.79 8 4 27 0 InChI=1S/C20H18N2O5.Na/c1-2-20(27,19(25)26)14-8-16-17-12(9-22(16)18(24)13(14)10-23)7-11-5-3-4-6-15(11)21-17;/h3-8,23,27H,2,9-10H2,1H3,(H,25,26);/q;+1/p-1/t20-;/m0./s1 HPSUBMDJBRNXKK-BDQAORGHSA-M CC[C@](c1cc2c3nc4ccccc4cc3Cn2c(=O)c1CO)(C(=O)[O-])O.[Na+] NPC473411 Sid470675 5-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenol CHEMBL419378 5385086 NPC473411 C17H18O4 286.12 -0.1479 2.89 3.819 0 1 47.92 9 2 21 0 InChI=1S/C17H18O4/c1-19-14-8-13(9-15(11-14)20-2)5-4-12-6-7-17(21-3)16(18)10-12/h4-11,18H,1-3H3/b5-4+ UQIWTPQGJCCTPA-SNAWJCMRSA-N COc1cc(/C=C/c2ccc(c(c2)O)OC)cc(c1)OC NPC469977 Sid47200685 (E)-3-(1,3-benzodioxol-5-yl)-N-cyclopentylprop-2-enamide CHEMBL1575961 871734 NPC469977 C15H17NO3 259.12 -1.3377 2.67 3.21 2 1 51.05 4 3 19 0 InChI=1S/C15H17NO3/c17-15(16-12-3-1-2-4-12)8-6-11-5-7-13-14(9-11)19-10-18-13/h5-9,12H,1-4,10H2,(H,16,17)/b8-6+ SLFOTQIGIXJPPD-SOFGYWHQSA-N OC(=NC1CCCC1)/C=C/c1ccc2c(c1)OCO2 NPC216314 Sid503295 7-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one CHEMBL478578 165203 UNPD168134 NPC216314 C19H18O6 342.11 -0.8739 2.89 2.625 1 0 63.22 9 3 25 0 InChI=1S/C19H18O6/c1-21-11-5-6-12-16(7-11)25-10-14(19(12)20)13-8-17(23-3)18(24-4)9-15(13)22-2/h5-10H,1-4H3 LMCHYXAZXISBOS-UHFFFAOYSA-N COc1ccc2c(c1)occ(c2=O)c1cc(OC)c(cc1OC)OC NPC243834 Sid506287 7-methoxy-3-methyl-8-(3-methylbut-2-enyl)-9H-carbazol-2-ol CHEMBL507794 375146 UNPD69647 NPC243834 C19H21NO2 295.16 1.5869 3.22 3.831 1 2 45.25 8 3 22 0 InChI=1S/C19H21NO2/c1-11(2)5-6-14-18(22-4)8-7-13-15-9-12(3)17(21)10-16(15)20-19(13)14/h5,7-10,20-21H,6H2,1-4H3 XFLPKTCBCLWABD-UHFFFAOYSA-N COc1ccc2c(c1CC=C(C)C)[nH]c1c2cc(c(c1)O)C NPC475112 Sid506289 3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol CHEMBL498436 375148 NPC475112 C23H25NO2 347.19 2.297 3.66 4.958 1 2 45.25 8 4 26 0 InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-17-21(26-23)8-7-16-18-12-15(3)20(25)13-19(18)24-22(16)17/h6-9,11-13,24-25H,5,10H2,1-4H3 WWXYBSVWYPHUPZ-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)ccc1c2[nH]c2c1cc(c(c2)O)C)C NPC291535 Sid506290 2,2,7-trimethyl-10H-pyrano[2,3-b]carbazol-8-ol CHEMBL495872 375149 UNPD85836 NPC291535 C18H17NO2 279.13 0.6691 3.11 3.242 1 2 45.25 4 4 21 0 InChI=1S/C18H17NO2/c1-10-6-12-13-7-11-4-5-18(2,3)21-17(11)9-15(13)19-14(12)8-16(10)20/h4-9,19-20H,1-3H3 RUQHCCGMEXXSBD-UHFFFAOYSA-N Oc1cc2[nH]c3c(c2cc1C)cc1c(c3)OC(C=C1)(C)C NPC475085 Sid506292 3,5-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol CHEMBL496633 375151 NPC475085 C23H25NO2 347.19 2.297 3.66 4.958 1 2 45.25 8 4 26 0 InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-18-21-19(12-15(3)22(18)26-23)17-8-7-16(25)13-20(17)24-21/h6-9,11-13,24-25H,5,10H2,1-4H3 DWMBXHWBPZZCTN-UHFFFAOYSA-N CC(=CCCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2c1ccc(c2)O)C NPC476106 Sid506296 5-(3,5-dimethyl-11H-pyrano[3,2-a]carbazol-3-yl)-2-methylpent-1-en-3-ol CHEMBL526665 375155 NPC476106 C23H25NO2 347.19 1.3007 3.66 4.569 2 2 45.25 8 4 26 0 InChI=1S/C23H25NO2/c1-14(2)20(25)10-12-23(4)11-9-17-21-18(13-15(3)22(17)26-23)16-7-5-6-8-19(16)24-21/h5-9,11,13,20,24-25H,1,10,12H2,2-4H3 SMFCNLXOVHSDML-UHFFFAOYSA-N CC(=C)C(CCC1(C)C=Cc2c(O1)c(C)cc1c2[nH]c2c1cccc2)O NPC94157 Sid506299 1-methoxy-9-[(1-methoxy-9H-carbazol-3-yl)methyl]-3-methylcarbazole CHEMBL496078 375158 UNPD63082 NPC94157 C28H24N2O2 420.18 0.1428 4.1 6.887 2 1 39.18 7 6 32 1 InChI=1S/C28H24N2O2/c1-17-12-22-20-9-5-7-11-24(20)30(28(22)26(13-17)32-3)16-18-14-21-19-8-4-6-10-23(19)29-27(21)25(15-18)31-2/h4-15,29H,16H2,1-3H3 BWIDIGNNLPIYNM-UHFFFAOYSA-N COc1cc(C)cc2c1n(Cc1cc(OC)c3c(c1)c1ccccc1[nH]3)c1c2cccc1 NPC199667 Sid506300 1-methoxy-4-[(1-methoxy-9H-carbazol-3-yl)methyl]-3-methyl-9H-carbazole CHEMBL524067 375159 UNPD153136 NPC199667 C28H24N2O2 420.18 0.1538 4.1 6.906 2 2 50.04 7 6 32 1 InChI=1S/C28H24N2O2/c1-16-12-24(31-2)28-26(19-9-5-7-11-23(19)30-28)20(16)13-17-14-21-18-8-4-6-10-22(18)29-27(21)25(15-17)32-3/h4-12,14-15,29-30H,13H2,1-3H3 DOOBXUMQHNVKJS-UHFFFAOYSA-N COc1cc(cc2c1[nH]c1c2cccc1)Cc1c(C)cc(c2c1c1ccccc1[nH]2)OC NPC194716 Sid73376 (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde CHEMBL538442 20055295 UNPD135394 NPC194716 C42H64O19 872.4 -5.4155 3.99 -0.813 19 9 290.05 23 8 61 3 InChI=1S/C42H64O19/c1-19-36(61-38-35(51)33(49)31(47)27(60-38)17-56-37-34(50)32(48)30(46)26(15-43)59-37)25(54-3)13-29(57-19)58-21-4-9-40(18-44)23-5-8-39(2)22(20-12-28(45)55-16-20)7-11-42(39,53)24(23)6-10-41(40,52)14-21/h12,18-19,21-27,29-38,43,46-53H,4-11,13-17H2,1-3H3/t19-,21+,22-,23+,24-,25+,26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42+/m1/s1 GILGYKHFZXQALF-FBPIOBPTSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C NPC201136 Sideritiflavone 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7,8-trimethoxychromen-4-one CHEMBL312790 155493 ZINC000002561270 19857 NPC201136 C18H16O8 360.08 -2.0399 2.56 0.664 1 3 114.68 10 3 26 0 InChI=1S/C18H16O8/c1-23-16-14(22)13-11(21)7-12(8-4-5-9(19)10(20)6-8)26-15(13)17(24-2)18(16)25-3/h4-7,19-20,22H,1-3H3 UWNUJPINKMRKKR-UHFFFAOYSA-N COc1c(OC)c(OC)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O NPC159275 Sideroxylin 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethylchromen-4-one CHEMBL1819400 3083788 ZINC000014780122 NPC159275 C18H16O5 312.1 -0.192 2.89 2.31 1 2 75.99 7 3 23 0 InChI=1S/C18H16O5/c1-9-16(21)15-13(20)8-14(11-4-6-12(19)7-5-11)23-18(15)10(2)17(9)22-3/h4-8,19,21H,1-3H3 QJSQOGJCHBXLAH-UHFFFAOYSA-N COc1c(C)c2oc(cc(=O)c2c(c1C)O)c1ccc(cc1)O NPC285659 Sideroxylonal A (2R,3R,4S)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde CHEMBL453012 10391273 ZINC000038749900 NPC285659 C26H28O10 500.17 -2.4078 3.22 5.179 4 5 178.66 17 3 36 1 InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17+,26+/m0/s1 PHQDMQGEKNBIPF-FLFOAQQMSA-N O=Cc1c2O[C@H]([C@@H]([C@@H](c2c(c(c1O)C=O)O)CC(C)C)C(C)C)c1c(O)c(C=O)c(c(c1O)C=O)O NPC81337 Sideroxylonal B (2R,3S,4S)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde CHEMBL509880 9848832 UNPD81487 NPC81337 C26H28O10 500.17 -2.4078 3.22 5.179 4 5 178.66 17 3 36 1 InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17-,26+/m0/s1 PHQDMQGEKNBIPF-GKZOTJLQSA-N O=Cc1c2O[C@H]([C@H]([C@@H](c2c(c(c1O)C=O)O)CC(C)C)C(C)C)c1c(O)c(C=O)c(c(c1O)C=O)O NPC157497 Sideroxylonal C (2R,3R,4R)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde CHEMBL453538 10413640 UNPD175696 NPC157497 C26H28O10 500.17 -2.4078 3.22 5.179 4 5 178.66 17 3 36 1 InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17-,26-/m1/s1 PHQDMQGEKNBIPF-RAFFTOIBSA-N O=Cc1c2O[C@H]([C@@H]([C@H](c2c(c(c1O)C=O)O)CC(C)C)C(C)C)c1c(O)c(C=O)c(c(c1O)C=O)O NPC202828 Sieboldianoside A [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL1910842 57393816 UNPD186293 NPC202828 C64H104O30 1352.66 -7.5784 5.2 0.392 30 17 471.74 41 11 94 3 InChI=1S/C64H104O30/c1-25-36(69)41(74)45(78)54(86-25)91-49-31(20-65)88-52(47(80)43(49)76)85-23-32-40(73)42(75)46(79)55(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-57-51(39(72)30(68)22-84-57)93-56-48(81)50(37(70)26(2)87-56)92-53-44(77)38(71)29(67)21-83-53/h9,25-26,28-57,65-81H,10-24H2,1-8H3/t25-,26-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,60-,61-,62+,63+,64-/m0/s1 PLQZZVHULIUSEV-IZTHVZRKSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O)O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC85121 Sigmoidin A (2S)-2-[3,4-dihydroxy-2,5-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL229506 73204 ZINC000000689691 NPC85121 C25H28O6 424.19 1.4801 3.55 3.303 1 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-13(2)5-7-15-9-18(17(8-6-14(3)4)25(30)24(15)29)21-12-20(28)23-19(27)10-16(26)11-22(23)31-21/h5-6,9-11,21,26-27,29-30H,7-8,12H2,1-4H3/t21-/m0/s1 BVHLNRAYBCPKOY-NRFANRHFSA-N CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC106976 Sigmoidin B (2S)-2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL229454 73205 UNPD53253 NPC106976 C20H20O6 356.13 -0.3973 3 1.833 1 4 107.22 9 3 26 0 InChI=1S/C20H20O6/c1-10(2)3-4-11-5-12(6-16(24)20(11)25)17-9-15(23)19-14(22)7-13(21)8-18(19)26-17/h3,5-8,17,21-22,24-25H,4,9H2,1-2H3/t17-/m0/s1 SFQIGPZCFNTPOD-KRWDZBQOSA-N CC(=CCc1cc(cc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC111786 Sigmoidin E (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL470655 195173 UNPD46512 19872 NPC111786 C25H26O5 406.18 1.4311 3.66 3.767 1 2 75.99 9 4 30 0 InChI=1S/C25H26O5/c1-14(2)5-6-15-9-17(10-16-7-8-25(3,4)30-24(15)16)21-13-20(28)23-19(27)11-18(26)12-22(23)29-21/h5,7-12,21,26-27H,6,13H2,1-4H3/t21-/m0/s1 CKTMJKHXYHXNKU-NRFANRHFSA-N CC(=CCc1cc(cc2c1OC(C)(C)C=C2)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC43319 Sigmoidin F (2R)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one CHEMBL229222 164215 UNPD134763 NPC43319 C25H26O6 422.17 0.9708 3.55 2.804 1 3 96.22 10 4 31 0 InChI=1S/C25H26O6/c1-13(2)5-6-16-17(9-14-7-8-25(3,4)31-24(14)23(16)29)20-12-19(28)22-18(27)10-15(26)11-21(22)30-20/h5,7-11,20,26-27,29H,6,12H2,1-4H3/t20-/m1/s1 WPVMLODCRMLWMB-HXUWFJFHSA-N CC(=CCc1c(cc2c(c1O)OC(C=C2)(C)C)[C@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC125039 Silibinin 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one CHEMBL1401508 5213 NPC125039 C25H22O10 482.12 -3.3761 3.11 0.66 3 5 155.14 10 5 35 0 InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 SEBFKMXJBCUCAI-UHFFFAOYSA-N OCC1Oc2ccc(cc2OC1c1ccc(c(c1)OC)O)C1Oc2cc(O)cc(c2C(=O)C1O)O NPC36916 Silibinin (2R,3R)-3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one CHEMBL9509 3086637 NPC36916 C25H22O10 482.12 -3.3761 3.11 0.66 3 5 155.14 10 5 35 0 InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1 SEBFKMXJBCUCAI-DBMPWETRSA-N OCC1Oc2ccc(cc2OC1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O NPC286347 Silphioside F (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid CHEMBL446866 176079 ZINC000008234238 39991 NPC286347 C36H56O9 632.39 0.4851 4.43 8.101 9 5 153.75 16 6 45 1 InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1 IUCHKMAZAWJNBJ-RCYXVVTDSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC271755 Silvestrol methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3R,6R)-6-[(1R)-1,2-dihydroxyethyl]-3-methoxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate CHEMBL555196 11787114 ZINC000095099283 NPC271755 C34H38O13 654.23 -3.3108 3.77 3.62 9 4 171.83 19 6 47 1 InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25-,26-,27-,29-,31-,32-,33+,34+/m1/s1 GVKXFVCXBFGBCD-QKDMMWSPSA-N OC[C@H]([C@H]1CO[C@H]([C@@H](O1)Oc1cc2O[C@@]3([C@@](c2c(c1)OC)(O)[C@@H]([C@@H]([C@H]3c1ccccc1)C(=O)OC)O)c1ccc(cc1)OC)OC)O NPC7688 Silybin B (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one CHEMBL592675 1548994 ZINC000001530850 19880 NPC7688 C25H22O10 482.12 -3.3761 3.11 0.66 3 5 155.14 10 5 35 0 InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1 SEBFKMXJBCUCAI-WAABAYLZSA-N OC[C@@H]1Oc2ccc(cc2O[C@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O NPC279209 Silychristin (2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one CHEMBL130493 441764 ZINC000003793048 NPC279209 C25H22O10 482.12 -3.938 3.11 0.025 3 6 166.14 11 5 35 1 InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1 BMLIIPOXVWESJG-LMBCONBSSA-N OC[C@@H]1c2cc(cc(c2O[C@H]1c1ccc(c(c1)OC)O)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O NPC328374 Simalikalactone D CHEMBL480882 15161842 NPC328374 C25H34O9 478.22 -1.5527 3.22 0.985 9 3 139.59 12 5 34 0 InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24-,25-/m1/s1 OKIKYYZNNZCZRX-ZPUVFWQWSA-N CC[C@H](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@](C)(OC3)[C@@H](O)[C@@H]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)O)C NPC217901 Simplexin CHEMBL444290 119045 UNPD94654 NPC217901 C30H44O8 532.3 -3.0801 3.88 4.013 8 3 117.98 17 6 38 0 InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1 JAQJQYMDHBSCKO-JDVVNZBPSA-N CCCCCCCCC[C@@]12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C NPC310373 Sinapic Acid Methyl Ether (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid CHEMBL501235 735755 UNPD30993 40892 NPC310373 C12H14O5 238.08 -0.0341 2.23 1.306 2 1 64.99 9 1 17 0 InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ YTFVRYKNXDADBI-SNAWJCMRSA-N COc1cc(/C=C/C(=O)O)cc(c1OC)OC NPC300326 Sinapinate (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid CHEMBL109341 637775 UNPD142592 NPC300326 C11H12O5 224.07 -0.4426 2.12 0.787 2 2 75.99 8 1 16 0 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ PCMORTLOPMLEFB-ONEGZZNKSA-N COc1cc(/C=C/C(=O)O)cc(c1O)OC NPC215932 Sinensetin 2-(3,4-dimethoxyphenyl)-5,6,7-trimethoxychromen-4-one CHEMBL226507 145659 ZINC000001531698 40724 NPC215932 C20H20O7 372.12 -0.7626 2.89 2.236 1 0 72.45 11 3 27 0 InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3 LKMNXYDUQXAUCZ-UHFFFAOYSA-N COc1ccc(cc1OC)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC NPC100465 Sinolignan A [(2R,3S,4S,5R,6R)-6-[[(5R,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate CHEMBL1778158 54581698 UNPD201687 NPC100465 C30H34O14 618.19 -2.8684 3.22 0.462 9 3 177.9 16 6 44 0 InChI=1S/C30H34O14/c1-12(31)39-10-21-24(32)25(33)26(34)30(43-21)44-27-15-8-18-17(41-11-42-18)7-14(15)22(23-16(27)9-40-29(23)35)13-5-19(36-2)28(38-4)20(6-13)37-3/h5-8,16,21-27,30,32-34H,9-11H2,1-4H3/t16-,21+,22+,23-,24+,25-,26+,27-,30-/m0/s1 DPKLCDRVJXJAEF-TZGCRGLASA-N COc1cc(cc(c1OC)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O NPC231240 Sitoindoside Ix CHEMBL1934467 189586 UNPD147350 NPC231240 C34H48O11 632.32 -1.1053 3.99 2.45 11 5 175.51 15 7 45 1 InChI=1S/C34H48O11/c1-15-11-22(43-30(41)18(15)14-42-31-29(40)28(39)27(38)23(13-35)44-31)16(2)19-5-6-20-17-12-26-34(45-26)25(37)8-7-24(36)33(34,4)21(17)9-10-32(19,20)3/h7-8,16-17,19-23,25-29,31,35,37-40H,5-6,9-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,25-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1 WKCJIGSUKSPCKI-WNXUODGFSA-N OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3C[C@@H]3[C@]4([C@]2(C)C(=O)C=C[C@@H]4O)O3)C)[C@@H]([C@H]([C@@H]1O)O)O NPC34770 Skimmianine 4,7,8-trimethoxyfuro[2,3-b]quinoline CHEMBL21396 6760 ZINC000000035525 25112 NPC34770 C14H13NO4 259.08 -0.3095 2.45 1.624 1 0 53.72 6 3 19 0 InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 SLSIBLKBHNKZTB-UHFFFAOYSA-N COc1ccc2c(c1OC)nc1c(c2OC)cco1 NPC37709 Skyrin 2,4,5-trihydroxy-7-methyl-1-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione CHEMBL472851 73071 ZINC000005520028 19994 NPC37709 C30H18O10 538.09 -2.533 3.66 0.496 4 6 189.66 9 6 40 1 InChI=1S/C30H18O10/c1-9-3-11-19(13(31)5-9)29(39)23-17(35)7-15(33)21(25(23)27(11)37)22-16(34)8-18(36)24-26(22)28(38)12-4-10(2)6-14(32)20(12)30(24)40/h3-8,31-36H,1-2H3 MQSXZQXHIJMNAF-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1c1c(O)cc(c2c1C(=O)c1cc(C)cc(c1C2=O)O)O)O NPC85707 Sl-0101 [(2S,3S,4S,5R,6S)-4-acetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate CHEMBL240954 10459196 ZINC000028875874 NPC85707 C25H24O12 516.13 -3.1736 2.89 1.505 8 4 178.28 14 4 37 0 InChI=1S/C25H24O12/c1-10-21(34-11(2)26)24(35-12(3)27)20(32)25(33-10)37-23-19(31)18-16(30)8-15(29)9-17(18)36-22(23)13-4-6-14(28)7-5-13/h4-10,20-21,24-25,28-30,32H,1-3H3/t10-,20+,21-,24-,25-/m0/s1 SXOZSDJHGMAEGZ-IGKKHSBFSA-N CC(=O)O[C@H]1[C@H](C)O[C@H]([C@@H]([C@@H]1OC(=O)C)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC68093 Smeathxanthone A 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,8-tetrahydroxyxanthen-9-one CHEMBL480158 11509473 ZINC000015120680 20002 NPC68093 C23H24O6 396.16 0.8505 3.33 2.943 1 4 107.22 12 3 29 0 InChI=1S/C23H24O6/c1-12(2)5-4-6-13(3)7-8-14-17(26)11-18-20(21(14)27)22(28)19-15(24)9-10-16(25)23(19)29-18/h5,7,9-11,24-27H,4,6,8H2,1-3H3/b13-7+ TWEXJIOSYZXWGT-NTUHNPAUSA-N C/C(=C\Cc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1O)/CCC=C(C)C NPC131866 Smiranicin 3-[(3R)-3,4-dihydro-2H-furo[2,3-h]chromen-3-yl]-2,6-dimethoxyphenol CHEMBL498724 11099439 UNPD31619 NPC131866 C19H18O5 326.12 -0.8454 3 2.484 0 1 61.06 6 4 24 0 InChI=1S/C19H18O5/c1-21-16-6-4-13(19(22-2)17(16)20)12-9-11-3-5-15-14(7-8-23-15)18(11)24-10-12/h3-8,12,20H,9-10H2,1-2H3/t12-/m0/s1 DGWRIGGEKQHRTA-LBPRGKRZSA-N COc1c(ccc(c1O)OC)[C@@H]1COc2c(C1)ccc1c2cco1 NPC318107 Sodium Benzoate sodium;benzoate CHEMBL1356 517055 NPC318107 C7H6O2.Na 121.03 -0.9176 2.01 2.185 2 0 40.13 2 1 9 0 InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1 WXMKPNITSTVMEF-UHFFFAOYSA-M [O-]C(=O)c1ccccc1.[Na+] NPC272426 Sodium Lauryl Sulfate sodium;dodecyl sulfate CHEMBL23393 3423265 38349 NPC272426 C12H26O4S.Na 265.15 -4.004 2.23 4.106 4 0 74.81 14 0 17 1 InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1 DBMJMQXJHONAFJ-UHFFFAOYSA-M CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] NPC224227 Sodium Linolate sodium;(9Z,12Z)-octadeca-9,12-dienoate CHEMBL571449 23676150 NPC224227 C18H32O2.Na 279.23 -1.6263 3.22 7.384 2 0 40.13 16 0 20 2 InChI=1S/C18H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b7-6-,10-9-; WYPBVHPKMJYUEO-NBTZWHCOSA-M CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Na+] NPC323552 Sodium Maleate disodium;(Z)-but-2-enedioate CHEMBL449139 6364608 NPC323552 C4H4O4.2Na 114 -1.5808 1.46 -1.378 4 0 80.26 4 0 8 0 InChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1-;; MSJMDZAOKORVFC-UAIGNFCESA-L [O-]C(=O)/C=C\C(=O)[O-].[Na+].[Na+] NPC262968 Sodium Oleic Acid sodium;(Z)-octadec-9-enoate CHEMBL3527599 23665730 NPC262968 C18H34O2.Na 281.25 -3.0205 3.22 7.711 2 0 40.13 17 0 20 2 InChI=1S/C18H34O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/q;+1/p-1/b10-9-; BCKXLBQYZLBQEK-KVVVOXFISA-M CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Na+] NPC184658 Sodium;4-Hydroxybenzoate sodium;4-hydroxybenzoate CHEMBL1762656 16219477 20017 NPC184658 C7H6O3.Na 137.02 -1.0339 1.9 1.07 2 1 60.36 3 1 10 0 InChI=1S/C7H6O3.Na/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1 ZLVSYODPTJZFMK-UHFFFAOYSA-M OC(=O)c1ccc(cc1)[O-].[Na+] NPC122819 Solamargine CHEMBL443114 73611 ZINC000252474776 NPC122819 C45H73NO15 867.5 -4.2299 4.65 2.64 16 9 238.48 21 9 61 2 InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 MBWUSSKCCUMJHO-ZGXDEBHDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC213538 Solanesol (2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol CHEMBL1567436 5477212 UNPD151363 33315 NPC213538 C45H74O 630.57 10.9651 6.3 15.278 1 1 20.23 36 0 46 2 InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ AFPLNGZPBSKHHQ-MEGGAXOGSA-N OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C NPC314192 Solifenacin [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate CHEMBL1734 154059 NPC314192 C23H26N2O2 362.2 -0.7517 3.55 6.131 4 0 32.78 4 3 27 1 InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21-,22-/m0/s1 FBOUYBDGKBSUES-VXKWHMMOSA-N O=C(N1CCc2c([C@@H]1c1ccccc1)cccc2)O[C@H]1CN2CCC1CC2 NPC181587 Sollasin D 4-methoxy-6-[(E)-2-methyl-4-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]but-1-enyl]pyran-2-one CHEMBL483420 10335934 UNPD20855 NPC181587 C20H28O3 316.2 2.6624 3.33 5.711 3 0 35.53 10 2 23 1 InChI=1S/C20H28O3/c1-14(11-18-12-17(22-5)13-19(21)23-18)9-10-20(4)15(2)7-6-8-16(20)3/h7,11-13,16H,6,8-10H2,1-5H3/b14-11+/t16-,20-/m1/s1 NCBOYBRBUGFNGR-RRHMOEORSA-N COc1cc(/C=C(/CC[C@@]2(C)[C@H](C)CCC=C2C)\C)oc(=O)c1 NPC216538 Sophoflavescenol 3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one CHEMBL77651 9929189 ZINC000004199939 20062 NPC216538 C21H20O6 368.13 -0.055 3.11 3.904 2 3 96.22 10 3 27 0 InChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3 VMLJAWUWVVHRNG-UHFFFAOYSA-N COc1cc(O)c(c2c1c(=O)c(O)c(o2)c1ccc(cc1)O)CC=C(C)C NPC146636 Sophonorol C (3S)-3,5-dihydroxy-3-(5-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-8,8-dimethyl-9,10-dihydro-2H-pyrano[2,3-h]chromen-4-one CHEMBL557703 44233680 UNPD30347 NPC146636 C26H30O7 454.2 -0.1476 3.55 2.95 2 2 94.45 9 5 33 0 InChI=1S/C26H30O7/c1-24(2)10-8-14-18(32-24)7-6-16(21(14)30-5)26(29)13-31-22-15-9-11-25(3,4)33-19(15)12-17(27)20(22)23(26)28/h6-7,12,27,29H,8-11,13H2,1-5H3/t26-/m1/s1 VTNVBSWKRFKHFA-AREMUKBSSA-N COc1c2CCC(Oc2ccc1[C@]1(O)COc2c(C1=O)c(O)cc1c2CCC(O1)(C)C)(C)C NPC100134 Sophonorol E (3S)-3-[2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one CHEMBL557704 44233935 UNPD84856 NPC100134 C27H32O7 468.21 1.5791 3.66 3.227 2 3 105.45 16 3 34 0 InChI=1S/C27H32O7/c1-15(2)7-9-17-20(28)13-21(29)23-25(17)34-14-27(31,26(23)30)19-11-12-22(32-5)18(24(19)33-6)10-8-16(3)4/h7-8,11-13,28-29,31H,9-10,14H2,1-6H3/t27-/m1/s1 OSGRVFMXDBIYIM-HHHXNRCGSA-N COc1ccc(c(c1CC=C(C)C)OC)[C@]1(O)COc2c(C1=O)c(O)cc(c2CC=C(C)C)O NPC209760 Sophonorol F (3S)-3,5-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-methoxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one CHEMBL558301 44233682 UNPD31963 NPC209760 C27H32O7 468.21 1.5791 3.66 3.227 2 3 105.45 16 3 34 0 InChI=1S/C27H32O7/c1-15(2)7-9-17-20(28)12-11-19(24(17)33-6)27(31)14-34-25-18(10-8-16(3)4)22(32-5)13-21(29)23(25)26(27)30/h7-8,11-13,28-29,31H,9-10,14H2,1-6H3/t27-/m1/s1 CXAXZPWQRPXPGL-HHHXNRCGSA-N COc1cc(O)c2c(c1CC=C(C)C)OC[C@@](C2=O)(O)c1ccc(c(c1OC)CC=C(C)C)O NPC166934 Sophoraflavanone A (2S)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one CHEMBL490697 6475921 UNPD46128 33473 NPC166934 C25H28O5 408.19 1.2952 3.66 4.189 1 3 86.99 12 3 30 0 InChI=1S/C25H28O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-21(28)24-22(29)14-23(30-25(19)24)17-8-10-18(26)11-9-17/h5,7-11,13,23,26-28H,4,6,12,14H2,1-3H3/b16-7+/t23-/m0/s1 GOAUTULGLLBZSR-YLLUOSTHSA-N C/C(=C\Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)/CCC=C(C)C NPC107572 Sophoraflavanone B 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL460647 509245 NPC107572 C20H20O5 340.13 0.063 3.11 2.367 1 3 86.99 8 3 25 0 InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 LPEPZZAVFJPLNZ-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1OC(CC2=O)c1ccc(cc1)O)O)C NPC223812 Sophoraflavanone G (2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one CHEMBL243148 72936 ZINC000002008850 NPC223812 C25H28O6 424.19 0.5129 3.55 3.311 1 4 107.22 13 3 31 0 InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1 XRYVAQQLDYTHCL-CMJOXMDJSA-N CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1O)O)O)C NPC132592 Sophoranochromene (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL3393209 5321396 ZINC000014711733 NPC132592 C30H34O4 458.25 3.7688 4.32 6.2 1 1 55.76 12 4 34 1 InChI=1S/C30H34O4/c1-18(2)7-9-20-15-22(16-21-13-14-30(5,6)34-28(20)21)27-17-26(32)24-11-12-25(31)23(29(24)33-27)10-8-19(3)4/h7-8,11-16,27,31H,9-10,17H2,1-6H3/t27-/m0/s1 CVRQUKAFPCFUQW-MHZLTWQESA-N CC(=CCc1c(O)ccc2c1O[C@@H](CC2=O)c1cc(CC=C(C)C)c2c(c1)C=CC(O2)(C)C)C NPC236766 Sophoranone (2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one CHEMBL3314594 441767 ZINC000004097753 NPC236766 C30H36O4 460.26 4.2781 4.32 6.27 1 2 66.76 15 3 34 1 InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1 IORSRBKNYXPSDO-NDEPHWFRSA-N CC(=CCc1cc(cc(c1O)CC=C(C)C)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C NPC150011 Sophorapterocarpan A (6aR,11aR)-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol CHEMBL1088321 14017299 UNPD72704 NPC150011 C20H20O4 324.14 0.3037 3.22 3.265 0 2 58.92 6 4 24 0 InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-16-10-23-18-8-13(21)5-6-14(18)20(16)24-19(15)9-17(12)22/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1 AZLNYSCXKUKIRV-JXFKEZNVSA-N CC(=CCc1cc2c(cc1O)O[C@@H]1[C@H]2COc2c1ccc(c2)O)C NPC156457 Sophoricoside 5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one CHEMBL486626 5321398 ZINC000004136964 NPC156457 C21H20O10 432.11 -3.7945 2.67 0.404 6 6 166.14 10 4 31 1 InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 ISQRJFLLIDGZEP-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O NPC63598 Sorbic Acid (2E,4E)-hexa-2,4-dienoic acid CHEMBL250212 643460 UNPD32004 NPC63598 C6H8O2 112.05 1.0286 1.9 1.43 2 1 37.3 4 0 8 0 InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ WSWCOQWTEOXDQX-MQQKCMAXSA-N C/C=C/C=C/C(=O)O NPC262673 Sorgoleone 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione CHEMBL463021 6475682 UNPD105337 NPC262673 C22H30O4 358.21 -0.3101 3.44 7.382 4 1 63.6 15 1 26 2 InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8- FGWRUVXUQWGLOX-AFJQJTPPSA-N C=CC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(C1=O)OC NPC291062 Sorgoleone-360 2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11-dienyl]cyclohexa-2,5-diene-1,4-dione CHEMBL2269077 76308647 UNPD70558 NPC291062 C22H32O4 360.23 -1.0611 3.44 7.559 4 1 63.6 16 1 26 2 InChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h5-6,8-9,17,24H,3-4,7,10-16H2,1-2H3/b6-5-,9-8- XBZLKENMOXIMDN-AFJQJTPPSA-N CCC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(C1=O)OC NPC94743 Sorgoleone-362 2-hydroxy-5-methoxy-3-[(Z)-pentadec-8-enyl]cyclohexa-2,5-diene-1,4-dione CHEMBL2269076 76312344 UNPD108985 NPC94743 C22H34O4 362.25 -2.4553 3.44 7.886 4 1 63.6 17 1 26 2 InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h8-9,17,24H,3-7,10-16H2,1-2H3/b9-8- IMXHPKHAMOJQHL-HJWRWDBZSA-N CCCCCC/C=C\CCCCCCCC1=C(O)C(=O)C=C(C1=O)OC NPC263382 Sorgoleone-364 2-hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione CHEMBL2269075 167846 ZINC000085638768 NPC263382 C20H32O4 336.23 -4.0103 3.22 7.264 4 1 63.6 16 1 24 2 InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(24-2)20(16)23/h15,22H,3-14H2,1-2H3 FRAFMLCDGYVHNZ-UHFFFAOYSA-N CCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC NPC290830 Sotetsuflavone 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one CHEMBL450522 5494868 ZINC000044351165 20091 NPC290830 C31H20O10 552.11 -3.3605 3.77 2.821 2 5 162.98 10 6 41 0 InChI=1S/C31H20O10/c1-39-26-13-23(38)30-22(37)12-24(14-2-5-16(32)6-3-14)41-31(30)28(26)18-8-15(4-7-19(18)34)25-11-21(36)29-20(35)9-17(33)10-27(29)40-25/h2-13,32-35,38H,1H3 OIFVLHZEBAXHPM-UHFFFAOYSA-N COc1cc(O)c2c(c1c1cc(ccc1O)c1cc(=O)c3c(o1)cc(cc3O)O)oc(cc2=O)c1ccc(cc1)O NPC470090 Sp-600125 CHEMBL1725279 NPC470090 C14H8N2O 220.06 -0.4603 2.67 4.405 2 1 44.95 1 4 17 0 InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,17H KRIUNPBAQZGFQA-UHFFFAOYSA-N Oc1c2ccccc2c2c3c1cccc3N=N2 NPC243635 Sparteine CHEMBL412873 7014 UNPD177681 NPC243635 C15H26N2 234.21 -2.3058 2.89 2.12 2 0 6.48 0 4 17 0 InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1 SLRCCWJSBJZJBV-TUVASFSCSA-N C1CC[C@@H]2N(C1)C[C@H]1C[C@@H]2CN2[C@@H]1CCCC2 NPC168758 Spartioidine CHEMBL1591009 6504360 ZINC000004042314 NPC168758 C18H23NO5 333.16 1.1233 2.78 0.841 6 1 76.07 3 3 24 0 InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-/m1/s1 FCEVNJIUIMLVML-ARDNGTNNSA-N C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 NPC229281 Spathodic Acid (1S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL493893 21594148 UNPD121951 NPC229281 C30H48O5 488.35 0.2072 4.21 6.053 5 4 97.99 12 5 35 1 InChI=1S/C30H48O5/c1-25(2)13-15-30(24(34)35)16-14-28(5)18(22(30)23(25)33)7-8-20-26(3)11-10-21(32)27(4,17-31)19(26)9-12-29(20,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23+,26+,27-,28-,29-,30+/m1/s1 TUOYZAJHBIXONX-CGSJAQJOSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(CC1)(C)C)C(=O)O)C)C NPC193536 Spermidine N'-(3-aminopropyl)butane-1,4-diamine CHEMBL19612 1102 UNPD179137 NPC193536 C7H19N3 145.16 -2.7378 1.9 -0.654 3 3 64.07 9 0 10 0 InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 ATHGHQPFGPMSJY-UHFFFAOYSA-N NCCCNCCCCN NPC95589 Spermine N,N'-bis(3-aminopropyl)butane-1,4-diamine CHEMBL23194 1103 UNPD44292 NPC95589 C10H26N4 202.22 -3.423 2.12 -0.682 4 4 76.1 13 0 14 1 InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 PFNFFQXMRSDOHW-UHFFFAOYSA-N NCCCNCCCCNCCCN NPC220705 Sphaeropsidin A CHEMBL1834675 51361447 UNPD111025 NPC220705 C20H26O5 346.18 0.2798 3.11 3.404 5 2 83.83 6 4 25 0 InChI=1S/C20H26O5/c1-5-17(4)9-10-19(23)12(11-17)13(21)20(24)14-16(2,3)7-6-8-18(14,19)15(22)25-20/h5,11,14,23-24H,1,6-10H2,2-4H3/t14-,17-,18-,19+,20+/m0/s1 FEKFUWWVNCCROX-SQWSIXGCSA-N C=C[C@@]1(C)CC[C@]2(C(=C1)C(=O)[C@@]1([C@@H]3[C@@]2(CCCC3(C)C)C(=O)O1)O)O NPC55068 Sphingosine (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol CHEMBL67166 5280335 UNPD118526 NPC55068 C18H37NO2 299.28 -4.153 3.11 6.018 3 3 66.48 19 0 21 2 InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 WWUZIQQURGPMPG-KRWOKUGFSA-N CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O NPC179464 Sphondin 6-methoxyfuro[2,3-h]chromen-2-one CHEMBL1452868 108104 ZINC000003197732 20140 NPC179464 C12H8O4 216.04 0.0641 2.34 1.69 1 0 48.67 2 3 16 0 InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 DLCJNIBLOSKIQW-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c2c1occ2 NPC476346 Spicatanoic Acid (E)-3-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]prop-2-enoic acid CHEMBL573722 45482811 NPC476346 C17H24O3 276.17 1.542 3 3.954 3 1 54.37 7 2 20 0 InChI=1S/C17H24O3/c1-11-10-13(18)15-16(2,3)8-5-9-17(15,4)12(11)6-7-14(19)20/h6-7,10,12,15H,5,8-9H2,1-4H3,(H,19,20)/b7-6+/t12-,15-,17+/m0/s1 VJFQWFRGXBGQMI-ZPOPHIPLSA-N OC(=O)/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C NPC242069 Spicatanol (2R)-3-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one CHEMBL467675 42630816 UNPD99955 NPC242069 C20H26O4 330.18 1.6348 3.22 3.932 4 1 63.6 7 3 24 0 InChI=1S/C20H26O4/c1-12-10-15(21)17-19(2,3)8-5-9-20(17,4)14(12)7-6-13-11-16(22)24-18(13)23/h6-7,10-11,14,17-18,23H,5,8-9H2,1-4H3/b7-6+/t14-,17-,18+,20+/m0/s1 KJASBNIUXGTDRP-GDJISRORSA-N O=C1O[C@H](C(=C1)/C=C/[C@H]1C(=CC(=O)[C@@H]2[C@]1(C)CCCC2(C)C)C)O NPC255017 Spicatin [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate CHEMBL1214756 49864005 20144 NPC255017 C32H48O7 544.34 1.2984 4.21 4.44 7 3 113.29 15 5 39 0 InChI=1S/C32H48O7/c1-18(33)39-26-16-23-27(2,3)24(34)12-14-30(23,7)22-11-13-29(6)20(9-10-21(29)31(22,26)8)19-15-25(35)32(37,38-17-19)28(4,5)36/h10,12,14,19-20,22-23,25-26,35-37H,9,11,13,15-17H2,1-8H3/t19-,20+,22-,23+,25-,26-,29+,30-,31+,32?/m1/s1 QMPWWBJWTUYRPO-HCEUJBAUSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@H]1COC([C@@H](C1)O)(O)C(O)(C)C)(C)C=CC(=O)C2(C)C NPC180550 Spinasaponin A Methyl Ester (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxycarbonyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL1288830 52944511 UNPD193641 NPC180550 C43H68O14 808.46 -1.0108 4.65 6.456 14 7 221.9 23 7 57 3 InChI=1S/C43H68O14/c1-38(2)15-17-43(37(51)52)18-16-41(6)21(22(43)19-38)9-10-25-40(5)13-12-26(39(3,4)24(40)11-14-42(25,41)7)55-36-31(49)32(30(48)33(57-36)34(50)53-8)56-35-29(47)28(46)27(45)23(20-44)54-35/h9,22-33,35-36,44-49H,10-20H2,1-8H3,(H,51,52)/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,32-,33-,35-,36+,40-,41+,42+,43-/m0/s1 LZWQMJKDWBMYDJ-XOAGVMATSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)OC)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC21100 Spiraeoside 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one CHEMBL402947 5320844 ZINC000004349687 18353 NPC21100 C21H20O12 464.1 -4.5481 2.45 -0.156 7 8 206.6 12 4 33 1 InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1 OIUBYZLTFSLSBY-HMGRVEAOSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC219112 Spruceanol (2R,4aR,10aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol CHEMBL451294 155764 ZINC000004097949 NPC219112 C20H28O2 300.21 1.5264 3.44 5.519 1 2 40.46 7 3 22 1 InChI=1S/C20H28O2/c1-6-13-12(2)16(21)11-15-14(13)7-8-17-19(3,4)18(22)9-10-20(15,17)5/h6,11,17-18,21-22H,1,7-10H2,2-5H3/t17-,18-,20+/m1/s1 KNSRUHGNXCWGHF-GGPKGHCWSA-N C=Cc1c2CC[C@H]3[C@@](c2cc(c1C)O)(C)CC[C@H](C3(C)C)O NPC329838 Squadiolin A (2S)-4-[(13R,14R,17R)-17-[(2R,5R)-5-[(1S)-1,5-dihydroxyundecyl]oxolan-2-yl]-13,14,17-trihydroxyheptadecyl]-2-methyl-2H-furan-5-one CHEMBL448701 44577074 NPC329838 C37H68O8 640.49 -9.1367 4.65 8.559 8 5 136.68 35 2 45 2 InChI=1S/C37H68O8/c1-3-4-5-15-19-30(38)20-17-22-33(41)35-25-26-36(45-35)34(42)24-23-32(40)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)44-37(29)43/h27-28,30-36,38-42H,3-26H2,1-2H3/t28-,30?,31+,32+,33-,34+,35+,36+/m0/s1 HCSSMEMSGLDFIN-GHTOWDLGSA-N CCCCCCC(CCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O)O)O NPC329615 Squadiolin B (2S)-2-methyl-4-[9-[(2S,5R)-5-[(1R,4S,5S,8S,9S)-1,4,5,8,9-pentahydroxynonadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one CHEMBL500519 44577075 NPC329615 C37H68O8 640.49 -9.1367 4.65 8.77 8 5 136.68 35 2 45 2 InChI=1S/C37H68O8/c1-3-4-5-6-7-11-14-17-20-31(38)32(39)22-23-33(40)34(41)24-25-35(42)36-26-21-30(45-36)19-16-13-10-8-9-12-15-18-29-27-28(2)44-37(29)43/h27-28,30-36,38-42H,3-26H2,1-2H3/t28-,30-,31-,32-,33-,34-,35+,36+/m0/s1 OICKTCBVAYOJGE-CRYMFWFMSA-N CCCCCCCCCC[C@@H]([C@H](CC[C@@H]([C@H](CC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O)O)O NPC473478 Squadiolin C (2S)-4-[2-hydroxy-9-[(2S,5R)-5-[(1R,6S,7S)-1,6,7-trihydroxynonadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one CHEMBL442941 44577076 NPC473478 C37H68O7 624.5 -8.914 4.76 9.589 7 4 116.45 34 2 44 2 InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-14-17-22-33(39)34(40)23-18-19-24-35(41)36-26-25-32(44-36)21-16-13-11-12-15-20-31(38)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32-,33-,34-,35+,36+/m0/s1 NMFDDBWJYTYLTB-FSIHDYJCSA-N CCCCCCCCCCCC[C@@H]([C@H](CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCC(CC1=C[C@@H](OC1=O)C)O)O)O)O NPC329829 Squafosacin B (2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1,8,9-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one CHEMBL442949 44577070 NPC329829 C37H68O7 624.5 -8.914 4.76 10.011 7 4 116.45 34 2 44 2 InChI=1S/C37H68O7/c1-3-4-5-17-22-31(38)32(39)23-18-14-15-20-25-34(41)36-27-26-35(44-36)33(40)24-19-13-11-9-7-6-8-10-12-16-21-30-28-29(2)43-37(30)42/h28-29,31-36,38-41H,3-27H2,1-2H3/t29-,31?,32?,33+,34+,35+,36+/m0/s1 NNWVJTKJMJKOEU-CTBBGLRNSA-N CCCCCCC(C(CCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O)O NPC473780 Squafosacin C (2S)-4-[(15R)-9,15-dihydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one CHEMBL451622 44577071 NPC473780 C35H64O6 580.47 -8.1153 4.65 10.114 6 3 96.22 31 2 41 2 InChI=1S/C35H64O6/c1-3-4-5-6-7-8-13-18-23-31(37)33-25-26-34(41-33)32(38)24-19-14-17-22-30(36)21-16-12-10-9-11-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30?,31+,32+,33+,34+/m0/s1 GVOIUHBESPKKAN-GCIOFLGLSA-N CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCC(CCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O NPC73310 Squafosacin F (2S)-4-[(13S)-13-hydroxy-13-[(2S,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one CHEMBL452922 44577072 UNPD44763 NPC73310 C35H64O5 564.48 -7.8926 4.76 12.199 5 2 75.99 30 2 40 2 InChI=1S/C35H64O5/c1-3-4-5-6-7-8-12-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31-,32-,33+,34-/m0/s1 RBSBTRALZZSVBA-OBLXJGCDSA-N CCCCCCCCCCCC[C@@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O NPC94875 Squafosacin G (2S)-4-[(17S)-17-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2-methyl-2H-furan-5-one CHEMBL447573 44577073 UNPD71095 NPC94875 C37H68O5 592.51 -8.4686 4.98 13.337 5 2 75.99 32 2 42 2 InChI=1S/C37H68O5/c1-3-4-5-6-7-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34-,35+,36-/m0/s1 GXSLYZATMZIZRT-WJYZGMOXSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O NPC172053 Squalane 2,6,10,15,19,23-hexamethyltetracosane CHEMBL1552157 8089 33645 NPC172053 C30H62 422.49 2.5074 4.76 17.044 0 0 0 29 0 30 2 InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3 PRAKJMSDJKAYCZ-UHFFFAOYSA-N CC(CCCC(CCCC(C)C)C)CCCCC(CCCC(CCCC(C)C)C)C NPC9678 Squamocin (2S)-4-[(13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-13-hydroxytridecyl]-2-methyl-2H-furan-5-one CHEMBL41177 441612 UNPD127572 NPC9678 C37H66O7 622.48 -8.3702 4.76 9.577 7 3 105.45 30 3 44 2 InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1 DAEFUOXKPZLQMM-AUDZWCKFSA-N CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O NPC258068 Squamostatin A (2S)-4-[9-[(2R,5S)-5-[(1S,4R)-4-[(2R,5R)-5-[(1S,5S)-1,5-dihydroxyundecyl]oxolan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one CHEMBL1818440 56683045 UNPD208144 NPC258068 C37H66O8 638.48 -8.5929 4.65 7.914 8 4 125.68 31 3 45 2 InChI=1S/C37H66O8/c1-3-4-5-12-16-29(38)17-14-19-31(39)35-24-25-36(45-35)33(41)22-21-32(40)34-23-20-30(44-34)18-13-10-8-6-7-9-11-15-28-26-27(2)43-37(28)42/h26-27,29-36,38-41H,3-25H2,1-2H3/t27-,29-,30+,31-,32-,33+,34-,35+,36+/m0/s1 HKIHGTSLUYNNHM-LIASLPPCSA-N CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O)O NPC293136 Squamostatin-D (2R)-4-[9-[(2R,5S)-5-[(1R,4R)-1,4-dihydroxy-4-[(2S,5S)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one CHEMBL448616 44591855 20231 NPC293136 C37H66O7 622.48 -8.3702 4.76 9.788 7 3 105.45 30 3 44 2 InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33-,34+,35+,36+/m1/s1 VZEPVAAWZDUQLP-JOARZRRZSA-N CCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CC[C@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC1=C[C@H](OC1=O)C)O)O)O NPC209970 Stearic Acid octadecanoic acid CHEMBL46403 5281 UNPD154975 33184 NPC209970 C18H36O2 284.27 -4.4737 3.22 8.708 2 1 37.3 18 0 20 2 InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) QIQXTHQIDYTFRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)O NPC79356 Stellarines B methyl (Z)-3-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]prop-2-enoate CHEMBL1651331 53322155 UNPD18447 5420 NPC79356 C18H15N3O4 337.11 -1.4578 2.67 2.351 7 2 101.15 8 3 25 0 InChI=1S/C18H15N3O4/c1-10(22)16-17-12(11-5-3-4-6-13(11)20-17)9-14(21-16)18(24)19-8-7-15(23)25-2/h3-9,20H,1-2H3,(H,19,24)/b8-7- UJECFLWSXCNVMR-FPLPWBNLSA-N COC(=O)/C=C\NC(=O)c1nc(C(=O)C)c2c(c1)c1ccccc1[nH]2 NPC30647 Stellatin 5-hydroxy-6,7-dimethoxy-2-methylchromen-4-one CHEMBL1684136 53322523 UNPD17305 NPC30647 C12H12O5 236.07 -0.628 2.23 0.492 1 1 64.99 6 2 17 0 InChI=1S/C12H12O5/c1-6-4-7(13)10-8(17-6)5-9(15-2)12(16-3)11(10)14/h4-5,14H,1-3H3 PJCFJNHVNWMRPD-UHFFFAOYSA-N COc1cc2oc(C)cc(=O)c2c(c1OC)O NPC138641 Stellerarin CHEMBL2375485 72714533 UNPD225568 NPC138641 C37H50O8 622.35 -2.2946 4.65 6.981 8 3 130.36 22 5 45 2 InChI=1S/C37H50O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h12-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-11,15,18,21-22H2,1-5H3/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1 KDQHHGQIEDEXPF-DQPUDTEZSA-N CCCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O NPC138534 Stemofoline CHEMBL2304257 44448167 20288 NPC138534 C22H29NO5 387.2 -2.0743 3.22 3.423 6 0 57.23 8 5 28 0 InChI=1S/C22H29NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h11,13-16H,5-10H2,1-4H3/b19-18-/t11-,13-,14?,15+,16+,21-,22+/m0/s1 DTVYAHOULQCSMS-JQANZLKUSA-N CCCC[C@]12[C@H]3C[C@@H]4N1CCC2[C@]1(O3)[C@@H]4[C@@H](/C(=C\2/OC(=O)C(=C2OC)C)/O1)C NPC189266 Stepholidine (13aS)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol CHEMBL487387 6917970 ZINC000022066528 20308 NPC189266 C19H21NO4 327.15 -0.7202 3 1.51 1 2 62.16 6 4 24 0 InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 JKPISQIIWUONPB-HNNXBMFYSA-N COc1cc2CCN3[C@H](c2cc1O)Cc1c(C3)c(OC)c(cc1)O NPC295261 Steppogenin 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one CHEMBL465194 21596130 20310 NPC295261 C15H12O6 288.06 -2.2747 2.45 -0.066 1 4 107.22 5 3 21 0 InChI=1S/C15H12O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-5,13,16-19H,6H2 QBLQLKNOKUHRCH-UHFFFAOYSA-N Oc1ccc(c(c1)O)C1CC(=O)c2c(O1)cc(cc2O)O NPC113733 Stigmasterol (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol CHEMBL400247 5280794 UNPD134291 33178 NPC113733 C29H48O 412.37 1.2566 4.54 11.071 1 1 20.23 12 4 30 1 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1 HCXVJBMSMIARIN-PHZDYDNGSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC288876 Stizolicin CHEMBL270307 15089249 UNPD106348 NPC288876 C20H26O7 378.17 0.7355 2.89 0.449 7 2 105.59 9 3 27 0 InChI=1S/C20H26O7/c1-11-5-4-7-20(3)17(27-20)16-15(12(2)18(23)26-16)14(9-11)25-19(24)13(10-22)6-8-21/h5-6,14-17,21-22H,2,4,7-10H2,1,3H3/b11-5+,13-6+/t14-,15+,16-,17+,20+/m0/s1 SUXRDYUTTDFKDJ-BXDRXQDJSA-N OC/C=C(/C(=O)O[C@H]1C/C(=C/CC[C@@]2([C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)O2)C)/C)\CO NPC471064 Strebluslignanol F 2-[2-hydroxy-5-[(2R,3R,5R,6R)-6-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3,5-dimethyl-1,4-dioxan-2-yl]phenyl]-4-prop-2-enylphenol CHEMBL2346743 71580863 NPC471064 C36H36O6 564.25 -0.191 4.76 7.852 2 4 99.38 14 5 42 1 InChI=1S/C36H36O6/c1-5-7-23-9-13-31(37)27(17-23)29-19-25(11-15-33(29)39)35-21(3)41-22(4)36(42-35)26-12-16-34(40)30(20-26)28-18-24(8-6-2)10-14-32(28)38/h5-6,9-22,35-40H,1-2,7-8H2,3-4H3/t21-,22-,35+,36+/m1/s1 GGSCBAFZUOZBIR-XKKCTNAZSA-N C=CCc1ccc(c(c1)c1cc(ccc1O)[C@H]1O[C@@H]([C@H](O[C@@H]1C)C)c1ccc(c(c1)c1cc(CC=C)ccc1O)O)O NPC94319 Streptomycin 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine CHEMBL372795 19649 UNPD51648 NPC94319 C21H39N7O12 581.27 -5.8504 1.68 -3.511 19 14 331.43 22 3 40 3 InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 UCSJYZPVAKXKNQ-HZYVHMACSA-N OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)O)NC NPC79372 Strongylophorin-3 CHEMBL466374 14564364 UNPD173334 NPC79372 C26H36O4 412.26 0.8081 3.88 6.805 2 2 66.76 7 5 30 1 InChI=1S/C26H36O4/c1-23-10-5-11-25(3,22(28)29)20(23)8-12-24(2)19(23)9-13-26(4)21(24)15-16-14-17(27)6-7-18(16)30-26/h6-7,14,19-21,27H,5,8-13,15H2,1-4H3,(H,28,29)/t19-,20-,21+,23-,24-,25+,26+/m1/s1 SSYYQRHNVQFDDJ-OTUFAOMXSA-N Oc1ccc2c(c1)C[C@@H]1[C@](O2)(C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O NPC265335 Strongylophorine-1 CHEMBL467413 23424996 UNPD75347 NPC265335 C27H38O4 426.28 1.2166 3.99 7.324 2 1 55.76 8 5 31 1 InChI=1S/C27H38O4/c1-24-11-6-12-26(3,23(28)29)21(24)9-13-25(2)20(24)10-14-27(4)22(25)16-17-15-18(30-5)7-8-19(17)31-27/h7-8,15,20-22H,6,9-14,16H2,1-5H3,(H,28,29)/t20-,21-,22+,24-,25-,26+,27+/m1/s1 JCXUKDWSYWEAAM-BKHKBBOWSA-N COc1ccc2c(c1)C[C@@H]1[C@](O2)(C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O NPC279463 Strongylophorine-8 CHEMBL388381 14564373 UNPD81340 NPC279463 C26H36O5 428.26 -0.4401 3.77 4.631 3 3 86.99 8 5 31 0 InChI=1S/C26H36O5/c1-23-11-7-20-24(2)9-4-10-26(20,15-31-22(24)29)19(23)8-12-25(3,30)21(23)14-16-13-17(27)5-6-18(16)28/h5-6,13,19-21,27-28,30H,4,7-12,14-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,26-/m0/s1 PRLHXGOJZIVTIS-VRRJBYJJSA-N Oc1ccc(c(c1)C[C@@H]1[C@@](C)(O)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@@]32CCC[C@]1(C)C(=O)OC3)O NPC72772 Strophanthidin (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde CHEMBL111743 6185 ZINC000003875425 NPC72772 C23H32O6 404.22 -1.306 3.33 1.546 6 3 104.06 6 5 29 0 InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 ODJLBQGVINUMMR-HZXDTFASSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O NPC139085 Strychnine (4aR,5aS,8aR,13aS,15aS,15bR)-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one CHEMBL227934 441071 ZINC000000119434 NPC139085 C21H22N2O2 334.17 -0.7841 3.33 1.731 4 0 32.78 0 7 25 0 InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 QMGVPVSNSZLJIA-FVWCLLPLSA-N O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3 NPC149436 Styrene styrene CHEMBL285235 7501 UNPD31749 33840 NPC149436 C8H8 104.06 0.7075 2.34 4.954 0 0 0 1 1 8 0 InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 PPBRXRYQALVLMV-UHFFFAOYSA-N C=Cc1ccccc1 NPC475219 Subalpinoside [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate CHEMBL501279 44566922 NPC475219 C37H56O14 724.37 -3.1908 3.99 2.054 14 6 210.9 18 7 51 2 InChI=1S/C37H56O14/c1-17-33(51-34-32(44)31(43)30(42)26(15-38)50-34)24(40)13-28(47-17)49-21-7-9-35(3)20(12-21)5-6-23-22(35)8-10-36(4)29(19-11-27(41)46-16-19)25(48-18(2)39)14-37(23,36)45/h11,17,20-26,28-34,38,40,42-45H,5-10,12-16H2,1-4H3/t17-,20-,21+,22+,23-,24-,25+,26-,28+,29+,30-,31+,32-,33-,34+,35+,36-,37+/m1/s1 YZMYUSLXATVAEH-ZKZOCXKNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC76871 Subavenoside E (2S,3R,4S,5S,6R)-2-[[3,9-dimethoxy-5-(methoxymethyl)-7H-dibenzo[1,3-d:3',4'-g][7]annulen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL2152484 71451248 UNPD210433 NPC76871 C25H30O9 474.19 -1.7576 3.22 1.648 6 4 127.07 14 4 34 0 InChI=1S/C25H30O9/c1-30-12-14-5-4-13-8-15(31-2)6-7-16(13)18-10-20(19(32-3)9-17(14)18)33-25-24(29)23(28)22(27)21(11-26)34-25/h5-10,21-29H,4,11-12H2,1-3H3/t21-,22-,23+,24-,25-/m1/s1 OZQFFZHCPIKJER-NHTNDUFYSA-N COCC1=CCc2c(c3c1cc(OC)c(c3)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)ccc(c2)OC NPC248429 Suberosin 7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one CHEMBL1928409 68486 ZINC000001664037 23089 NPC248429 C15H16O3 244.11 2.0956 2.78 3.521 1 0 35.53 6 2 18 0 InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3 RSZDAYHEZSRVHS-UHFFFAOYSA-N COc1cc2oc(=O)ccc2cc1CC=C(C)C NPC236709 Succinic Acid butanedioic acid CHEMBL576 1110;21952380 UNPD142464 NPC236709 C4H6O4 118.03 -0.41 1.46 -0.71 4 2 74.6 5 0 8 0 InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) KDYFGRWQOYBRFD-UHFFFAOYSA-N OC(=O)CCC(=O)O NPC33721 Succinimide pyrrolidine-2,5-dione CHEMBL275661 11439 ZINC000005133396 32527 NPC33721 C4H5NO2 99.03 -0.7817 1.57 -0.312 3 1 49.66 1 1 7 0 InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7) KZNICNPSHKQLFF-UHFFFAOYSA-N OC1=NC(=O)CC1 NPC329842 Sucutinirane A [(4aS,5S,6aS,7R,10aR,11aS,11bR)-10a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate CHEMBL514119 24863609 NPC329842 C22H32O5 376.22 0.699 3.33 4.578 5 1 72.83 8 4 27 0 InChI=1S/C22H32O5/c1-12-14-9-17(26-13(2)23)19-20(3,4)7-6-8-21(19,5)16(14)11-22(25)15(12)10-18(24)27-22/h10,12,14,16-17,19,25H,6-9,11H2,1-5H3/t12-,14+,16+,17+,19+,21-,22-/m1/s1 SBMJOOYWCLPOPY-RTVASPDHSA-N CC(=O)O[C@H]1C[C@H]2[C@@H](C)C3=CC(=O)O[C@@]3(C[C@@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C)O NPC294511 Sucutinirane E [(4aS,5R,6R,6aS,7R,11aS,11bR)-6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate CHEMBL557897 44130070 UNPD123871 NPC294511 C22H32O4 360.23 -0.0487 3.44 5.484 3 1 59.67 8 4 26 1 InChI=1S/C22H32O4/c1-12-14-7-10-25-16(14)11-15-17(12)18(24)19(26-13(2)23)20-21(3,4)8-6-9-22(15,20)5/h7,10,12,15,17-20,24H,6,8-9,11H2,1-5H3/t12-,15-,17-,18+,19-,20-,22+/m0/s1 YFPBRZZBJVPWPJ-QMXKAFJASA-N CC(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@@H]1C(C)(C)CCC2)C NPC121615 Sucutinirane F [(4aS,5R,6R,6aS,7R,11aS,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate CHEMBL562243 44139375 UNPD80527 NPC121615 C22H32O4 360.23 -0.0487 3.44 5.484 3 1 59.67 8 4 26 1 InChI=1S/C22H32O4/c1-12-14-7-10-25-16(14)11-15-17(12)19(26-13(2)23)18(24)20-21(3,4)8-6-9-22(15,20)5/h7,10,12,15,17-20,24H,6,8-9,11H2,1-5H3/t12-,15-,17-,18-,19+,20-,22+/m0/s1 UZCILNJWHPOAGV-AUULDNBDSA-N CC(=O)O[C@H]1[C@H](O)[C@H]2C(C)(C)CCC[C@@]2([C@@H]2[C@@H]1[C@@H](C)c1ccoc1C2)C NPC4455 Sudachitin 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxychromen-4-one CHEMBL479233 12443122 ZINC000014821367 NPC4455 C18H16O8 360.08 -2.0399 2.56 0.235 1 3 114.68 10 3 26 0 InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3 XRHHDQSPFPQKMS-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)c(OC)c(c(c2O)OC)O NPC176130 Sugiol (4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one CHEMBL195296 94162 UNPD78389 NPC176130 C20H28O2 300.21 0.7759 3.44 6.294 1 1 37.3 7 3 22 1 InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1 IPEHJNRNYPOFII-AZUAARDMSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(C)C)c(c2)O)C NPC128529 Suksdorfin [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate CHEMBL68956 72414 UNPD176529 NPC128529 C21H24O7 388.15 1.0446 3 3.873 5 0 88.13 11 3 28 0 InChI=1S/C21H24O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m1/s1 KLUTZDJBVDPOFE-WOJBJXKFSA-N CC(CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)C NPC292366 Sulforaphane 1-isothiocyanato-4-methylsulfinylbutane CHEMBL48802 5350 20462 NPC292366 C6H11NOS2 177.03 -0.9316 1.68 1.175 2 0 80.73 6 0 10 0 InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 SUVMJBTUFCVSAD-UHFFFAOYSA-N S=C=NCCCCS(=O)C NPC140840 Sulfuretin (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one CHEMBL490355 5281295 ZINC000000897736 NPC140840 C15H10O5 270.05 -1.7778 2.56 2.329 1 3 86.99 4 3 20 0 InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6- RGNXWPVNPFAADO-NSIKDUERSA-N Oc1ccc2c(c1)O/C(=C\c1ccc(c(c1)O)O)/C2=O NPC259757 Sumaflavone 8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL270509 24936074 UNPD78618 NPC259757 C30H18O11 554.08 -4.2293 3.55 2.197 2 7 194.21 10 6 41 1 InChI=1S/C30H18O11/c31-14-4-1-12(2-5-14)21-11-20(36)26-28(38)29(39)27(37)24(30(26)41-21)16-7-13(3-6-17(16)33)22-10-19(35)25-18(34)8-15(32)9-23(25)40-22/h1-11,31-34,37-39H BCTLOSNRPJXRNV-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c1cc(ccc1O)c1cc(=O)c3c(o1)cc(cc3O)O)c(c(c2O)O)O NPC244293 Sumiki's Acid 5-(hydroxymethyl)furan-2-carboxylic acid CHEMBL468037 80642 UNPD61195 40657 NPC244293 C6H6O4 142.03 -0.8426 1.68 0.008 3 2 70.67 4 1 10 0 InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9) PCSKKIUURRTAEM-UHFFFAOYSA-N OCc1ccc(o1)C(=O)O NPC470553 Surangin B [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate CHEMBL2064608 70684456 NPC470553 C29H38O7 498.26 1.6894 3.88 5.345 4 2 110.13 21 2 36 2 InChI=1S/C29H38O7/c1-8-18(6)26(32)25-28(34)20(14-13-17(5)12-10-11-16(3)4)27(33)24-21(15-23(31)36-29(24)25)22(9-2)35-19(7)30/h11,13,15,18,22,33-34H,8-10,12,14H2,1-7H3/b17-13+/t18?,22-/m0/s1 UTENTZJIWUVVPY-LQJVABGZSA-N CCC(C(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2[C@@H](OC(=O)C)CC)O)C NPC470554 Surangin C 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(2-methylbutanoyl)chromen-2-one CHEMBL2064609 11496245 NPC470554 C27H36O6 456.25 1.3103 3.77 4.605 3 3 104.06 19 2 33 0 InChI=1S/C27H36O6/c1-7-17(6)24(30)23-26(32)18(13-12-16(5)11-9-10-15(3)4)25(31)22-19(20(28)8-2)14-21(29)33-27(22)23/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/b16-12+/t17?,20-/m0/s1 PVNISOOZUQFLJH-VFXSKCLXSA-N CCC(C(=O)c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1oc(=O)cc2[C@H](CC)O)O)C NPC118059 Surangin D 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-8-(3-methylbutanoyl)chromen-2-one CHEMBL2064610 66559532 UNPD225055 NPC118059 C27H36O6 456.25 1.8599 3.77 4.82 3 3 104.06 19 2 33 0 InChI=1S/C27H36O6/c1-7-20(28)19-14-22(30)33-27-23(19)25(31)18(12-11-17(6)10-8-9-15(2)3)26(32)24(27)21(29)13-16(4)5/h9,11,14,16,20,28,31-32H,7-8,10,12-13H2,1-6H3/b17-11+/t20-/m0/s1 YNPIUSPLDNMPCQ-KDMTZKAISA-N CC[C@@H](c1cc(=O)oc2c1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2C(=O)CC(C)C)O)O NPC285339 Surinamensinol B (1S,2R)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol CHEMBL2088627 70695433 UNPD229288 NPC285339 C22H30O7 406.2 -1.5454 3.11 2.335 2 2 86.61 18 2 29 1 InChI=1S/C22H30O7/c1-14(29-17-9-8-15(7-6-10-23)11-18(17)25-2)21(24)16-12-19(26-3)22(28-5)20(13-16)27-4/h8-9,11-14,21,23-24H,6-7,10H2,1-5H3/t14-,21-/m1/s1 AWIGQZJNJGIWHL-SPLOXXLWSA-N OCCCc1ccc(c(c1)OC)O[C@@H]([C@H](c1cc(OC)c(c(c1)OC)OC)O)C NPC307699 Sweroside (3S,4R,4aS)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one CHEMBL456137 161036 ZINC000005157983 NPC307699 C16H22O9 358.13 -2.4783 2.23 -0.453 9 4 134.91 8 3 25 0 InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 VSJGJMKGNMDJCI-ZASXJUAOSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCOC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC324742 Swertifrancheside 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-1,4,8-trihydroxy-6-methoxyxanthen-9-one CHEMBL504840 5464386 NPC324742 C35H28O17 720.13 -6.4311 3.44 -1.704 7 11 293.59 17 7 52 1 InChI=1S/C35H28O17/c1-49-11-5-15(39)22-19(6-11)51-33-17(41)7-12(26(42)24(33)29(22)45)21-28(44)25(35-32(48)31(47)27(43)20(9-36)52-35)30(46)23-16(40)8-18(50-34(21)23)10-2-3-13(37)14(38)4-10/h2-8,20,27,31-32,35-39,41-44,46-48H,9H2,1H3/t20-,27-,31+,32-,35+/m1/s1 JAANJQNFIJSRTK-KYRPIRIWSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c(c2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O)c1cc(O)c2c(c1O)c(=O)c1c(o2)cc(cc1O)OC NPC475779 Swietenolide CHEMBL515239 44575315 NPC475779 C27H34O8 486.23 0.1264 3.55 0.621 7 2 123.27 11 5 35 0 InChI=1S/C27H34O8/c1-25(2)20(19(29)24(32)33-5)27(4)15-8-9-26(3)16(13(15)11-14(21(25)30)22(27)31)12-18(28)35-23(26)17-7-6-10-34-17/h6-7,10,14-15,19-21,23,29-30H,8-9,11-12H2,1-5H3/t14-,15-,19+,20-,21+,23-,26+,27+/m0/s1 DTWMLACXVXYHJD-IPJXLRNBSA-N COC(=O)[C@@H]([C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C(=C3C[C@H](C2=O)[C@H](C1(C)C)O)CC(=O)O[C@H]4c1ccco1)C)O NPC114172 Swinholide A CHEMBL510133 10964334 UNPD68649 NPC114172 C78H132O20 1388.93 -3.0634 7.84 8.21 20 8 288.28 40 5 98 4 InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23+,46-24+/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1 RJVBVECTCMRNFG-ANKJNSLFSA-N CO[C@H]1C[C@@H]2CC=C[C@H](O2)C[C@@H](O)C/C=C(\C)/C=C/C(=O)O[C@H]([C@H]([C@H]([C@H](CC[C@H]2C[C@H](OC)C[C@@H](O2)C)C)O)C)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@H](C[C@H]2O[C@H](C[C@H](C/C=C(/C=C/C(=O)O[C@@H]([C@H]([C@@H](C[C@@H]([C@@H]1C)O)O)C)[C@H]([C@H]([C@H](CC[C@H]1C[C@H](OC)C[C@@H](O1)C)C)O)C)\C)O)C=CC2)OC NPC173435 Symplocososide C butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate CHEMBL499214 21574247 20526 NPC173435 C66H106O23 1266.71 -1.8855 6.19 6.742 23 11 356.81 48 8 89 4 InChI=1S/C66H106O23/c1-14-16-26-81-57(80)51-49(86-58-46(74)44(72)38(30-68)83-58)48(76)50(87-59-47(75)45(73)43(71)37(29-67)82-59)60(88-51)84-41-23-24-63(11)39(62(41,9)10)22-25-64(12)40(63)21-20-35-36-28-61(7,8)54(85-42(70)27-33(5)19-17-18-32(3)4)55(89-56(79)34(6)15-2)66(36,31-69)53(78)52(77)65(35,64)13/h18,20,27,34,36-41,43-55,58-60,67-69,71-78H,14-17,19,21-26,28-31H2,1-13H3/b33-27-/t34?,36-,37+,38-,39-,40+,41-,43+,44-,45-,46+,47+,48-,49-,50+,51-,52-,53+,54-,55-,58-,59-,60+,63-,64+,65-,66-/m0/s1 NRJDYTBXPQINHA-BZNXCVIUSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC172374 Symplocososide D butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate CHEMBL499262 21574248 20527 NPC172374 C66H106O23 1266.71 -1.8855 6.19 6.742 23 11 356.81 48 8 89 4 InChI=1S/C66H106O23/c1-14-16-26-81-57(80)51-49(86-58-46(74)44(72)38(30-68)83-58)48(76)50(87-59-47(75)45(73)43(71)37(29-67)82-59)60(88-51)84-41-23-24-63(11)39(62(41,9)10)22-25-64(12)40(63)21-20-35-36-28-61(7,8)54(85-42(70)27-33(5)19-17-18-32(3)4)55(89-56(79)34(6)15-2)66(36,31-69)53(78)52(77)65(35,64)13/h18,20,27,34,36-41,43-55,58-60,67-69,71-78H,14-17,19,21-26,28-31H2,1-13H3/b33-27+/t34?,36-,37+,38-,39-,40+,41-,43+,44-,45-,46+,47+,48-,49-,50+,51-,52-,53+,54-,55-,58-,59-,60+,63-,64+,65-,66-/m0/s1 NRJDYTBXPQINHA-TWEYXVJISA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(/CCC=C(C)C)\C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC69425 Symplocososide E butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate CHEMBL507867 21574250 20528 NPC69425 C65H98O23 1246.65 -4.2061 6.08 8.026 23 11 356.81 43 9 88 4 InChI=1S/C65H98O23/c1-11-13-27-80-56(79)50-48(85-57-45(73)43(71)37(30-67)82-57)47(75)49(86-58-46(74)44(72)42(70)36(29-66)81-58)59(87-50)83-40-24-25-62(8)38(61(40,6)7)23-26-63(9)39(62)21-20-34-35-28-60(4,5)53(84-41(69)22-19-33-17-15-14-16-18-33)54(88-55(78)32(3)12-2)65(35,31-68)52(77)51(76)64(34,63)10/h14-20,22,32,35-40,42-54,57-59,66-68,70-77H,11-13,21,23-31H2,1-10H3/b22-19+/t32?,35-,36+,37-,38-,39+,40-,42+,43-,44-,45+,46+,47-,48-,49+,50-,51-,52+,53-,54-,57-,58-,59+,62-,63+,64-,65-/m0/s1 BHCRZMBVGQMTHN-QIFHNBKDSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C/c2ccccc2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC301639 Symplocososide F butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate CHEMBL508356 21574251 UNPD112934 20529 NPC301639 C61H98O21 1166.66 -1.7397 5.86 6.55 21 11 330.51 42 8 82 4 InChI=1S/C61H98O21/c1-12-13-23-75-52(74)49-47(80-53-44(69)42(67)35(28-63)77-53)46(71)48(81-54-45(70)43(68)41(66)34(27-62)76-54)55(82-49)79-38-20-21-58(9)36(57(38,7)8)19-22-59(10)37(58)18-17-32-33-25-56(5,6)26-39(61(33,29-64)51(73)50(72)60(32,59)11)78-40(65)24-31(4)16-14-15-30(2)3/h15,17,24,33-39,41-51,53-55,62-64,66-73H,12-14,16,18-23,25-29H2,1-11H3/b31-24-/t33-,34+,35-,36-,37+,38-,39-,41+,42-,43-,44+,45+,46-,47-,48+,49-,50-,51+,53-,54-,55+,58-,59+,60-,61+/m0/s1 KEDJBUGHODJQAX-DNTIVQIWSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)C[C@@H]2OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC475377 Symplocososide G (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL504509 44566490 NPC475377 C64H100O24 1252.66 -1.142 5.86 5.811 24 11 373.88 46 8 88 4 InChI=1S/C64H100O24/c1-14-31(5)55(79)88-53-52(84-40(69)24-30(4)17-15-16-29(2)3)59(7,8)25-34-33-18-19-38-61(11)22-21-39(60(9,10)37(61)20-23-62(38,12)63(33,13)50(75)51(76)64(34,53)28-67)83-58-49(87-57-45(74)43(72)41(70)35(26-65)81-57)47(80-32(6)68)46(48(86-58)54(77)78)85-56-44(73)42(71)36(27-66)82-56/h16,18,24,31,34-39,41-53,56-58,65-67,70-76H,14-15,17,19-23,25-28H2,1-13H3,(H,77,78)/b30-24-/t31?,34-,35+,36-,37-,38+,39-,41+,42-,43-,44+,45+,46-,47-,48-,49+,50-,51+,52-,53-,56-,57-,58+,61-,62+,63-,64-/m0/s1 IGZKUEHSCWAURC-MWQVYKFBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC476074 Symplocososide H (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL524699 44566491 NPC476074 C64H100O24 1252.66 -1.142 5.86 5.811 24 11 373.88 46 8 88 4 InChI=1S/C64H100O24/c1-14-31(5)55(79)88-53-52(84-40(69)24-30(4)17-15-16-29(2)3)59(7,8)25-34-33-18-19-38-61(11)22-21-39(60(9,10)37(61)20-23-62(38,12)63(33,13)50(75)51(76)64(34,53)28-67)83-58-49(87-57-45(74)43(72)41(70)35(26-65)81-57)47(80-32(6)68)46(48(86-58)54(77)78)85-56-44(73)42(71)36(27-66)82-56/h16,18,24,31,34-39,41-53,56-58,65-67,70-76H,14-15,17,19-23,25-28H2,1-13H3,(H,77,78)/b30-24+/t31?,34-,35+,36-,37-,38+,39-,41+,42-,43-,44+,45+,46-,47-,48-,49+,50-,51+,52-,53-,56-,57-,58+,61-,62+,63-,64-/m0/s1 IGZKUEHSCWAURC-TVCTUJPYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(/CCC=C(C)C)\C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC475167 Symplocososide I methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate CHEMBL499858 44566492 NPC475167 C65H102O24 1266.68 -0.891 5.97 6.132 24 10 362.88 47 8 89 4 InChI=1S/C65H102O24/c1-15-32(5)55(78)89-54-53(85-41(70)25-31(4)18-16-17-30(2)3)60(7,8)26-35-34-19-20-39-62(11)23-22-40(61(9,10)38(62)21-24-63(39,12)64(34,13)51(76)52(77)65(35,54)29-68)84-59-50(88-58-46(75)44(73)42(71)36(27-66)82-58)48(81-33(6)69)47(49(87-59)56(79)80-14)86-57-45(74)43(72)37(28-67)83-57/h17,19,25,32,35-40,42-54,57-59,66-68,71-77H,15-16,18,20-24,26-29H2,1-14H3/b31-25-/t32?,35-,36+,37-,38-,39+,40-,42+,43-,44-,45+,46+,47-,48-,49-,50+,51-,52+,53-,54-,57-,58-,59+,62-,63+,64-,65-/m0/s1 YCHGIXLNIKTVEP-BEROLFNESA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)OC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC150893 Symplocososide J (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-benzoyloxy-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL502506 44566493 UNPD101793 NPC150893 C66H96O24 1272.63 -1.2001 6.08 7.442 24 11 373.88 43 9 90 4 InChI=1S/C66H96O24/c1-31(2)16-15-17-32(3)26-42(71)86-54-55(90-57(81)34-18-13-12-14-19-34)66(30-69)36(27-61(54,5)6)35-20-21-40-63(9)24-23-41(62(7,8)39(63)22-25-64(40,10)65(35,11)52(77)53(66)78)85-60-51(89-59-47(76)45(74)43(72)37(28-67)83-59)49(82-33(4)70)48(50(88-60)56(79)80)87-58-46(75)44(73)38(29-68)84-58/h12-14,16,18-20,26,36-41,43-55,58-60,67-69,72-78H,15,17,21-25,27-30H2,1-11H3,(H,79,80)/b32-26-/t36-,37+,38-,39-,40+,41-,43+,44-,45-,46+,47+,48-,49-,50-,51+,52-,53+,54-,55-,58-,59-,60+,63-,64+,65-,66-/m0/s1 FCZPZIOLLOUAGS-TYFCTVMQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)c2ccccc2)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC295408 Symplocososide K methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-benzoyloxy-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate CHEMBL501323 44566494 UNPD18962 NPC295408 C67H98O24 1286.64 -0.9491 6.19 7.763 24 10 362.88 44 9 91 4 InChI=1S/C67H98O24/c1-32(2)17-16-18-33(3)27-43(72)87-55-56(91-57(80)35-19-14-13-15-20-35)67(31-70)37(28-62(55,5)6)36-21-22-41-64(9)25-24-42(63(7,8)40(64)23-26-65(41,10)66(36,11)53(78)54(67)79)86-61-52(90-60-48(77)46(75)44(73)38(29-68)84-60)50(83-34(4)71)49(51(89-61)58(81)82-12)88-59-47(76)45(74)39(30-69)85-59/h13-15,17,19-21,27,37-42,44-56,59-61,68-70,73-79H,16,18,22-26,28-31H2,1-12H3/b33-27-/t37-,38+,39-,40-,41+,42-,44+,45-,46-,47+,48+,49-,50-,51-,52+,53-,54+,55-,56-,59-,60-,61+,64-,65+,66-,67-/m0/s1 LWFZKYRCCSIIFX-PEMAIWRMSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)c2ccccc2)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)OC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC262796 Symplocososide L (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL498883 16099389 UNPD61125 NPC262796 C63H98O24 1238.64 -0.4658 5.75 5.242 24 11 373.88 45 8 87 4 InChI=1S/C63H98O24/c1-28(2)15-14-16-30(5)23-39(68)83-51-52(87-54(78)29(3)4)63(27-66)33(24-58(51,7)8)32-17-18-37-60(11)21-20-38(59(9,10)36(60)19-22-61(37,12)62(32,13)49(74)50(63)75)82-57-48(86-56-44(73)42(71)40(69)34(25-64)80-56)46(79-31(6)67)45(47(85-57)53(76)77)84-55-43(72)41(70)35(26-65)81-55/h15,17,23,29,33-38,40-52,55-57,64-66,69-75H,14,16,18-22,24-27H2,1-13H3,(H,76,77)/b30-23-/t33-,34+,35-,36-,37+,38-,40+,41-,42-,43+,44+,45-,46-,47-,48+,49-,50+,51-,52-,55-,56-,57+,60-,61+,62-,63-/m0/s1 XPBNJNXKQVWGAY-XWVGWLPGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(C)C)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC45346 Symplocososide M (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL497707 16099385 UNPD195593 NPC45346 C63H98O24 1238.64 -0.4658 5.75 5.242 24 11 373.88 45 8 87 4 InChI=1S/C63H98O24/c1-28(2)15-14-16-30(5)23-39(68)83-51-52(87-54(78)29(3)4)63(27-66)33(24-58(51,7)8)32-17-18-37-60(11)21-20-38(59(9,10)36(60)19-22-61(37,12)62(32,13)49(74)50(63)75)82-57-48(86-56-44(73)42(71)40(69)34(25-64)80-56)46(79-31(6)67)45(47(85-57)53(76)77)84-55-43(72)41(70)35(26-65)81-55/h15,17,23,29,33-38,40-52,55-57,64-66,69-75H,14,16,18-22,24-27H2,1-13H3,(H,76,77)/b30-23+/t33-,34+,35-,36-,37+,38-,40+,41-,42-,43+,44+,45-,46-,47-,48+,49-,50+,51-,52-,55-,56-,57+,60-,61+,62-,63-/m0/s1 XPBNJNXKQVWGAY-SUCVEKIBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(C)C)OC(=O)/C=C(/CCC=C(C)C)\C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC329657 Symplocososide N (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-10-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL509000 16099390 NPC329657 C56H82O19 1058.55 -2.6055 5.53 8.078 19 10 308.89 34 8 75 4 InChI=1S/C56H82O19/c1-10-27(2)48(69)75-46-45(72-35(59)19-16-28-14-12-11-13-15-28)51(3,4)24-30-29-17-18-33-53(7)22-21-34(52(5,6)32(53)20-23-54(33,8)55(29,9)43(65)44(66)56(30,46)26-58)71-50-42(39(63)38(62)41(73-50)47(67)68)74-49-40(64)37(61)36(60)31(25-57)70-49/h11-17,19,27,30-34,36-46,49-50,57-58,60-66H,10,18,20-26H2,1-9H3,(H,67,68)/b19-16+/t27?,30-,31+,32-,33+,34-,36+,37-,38-,39-,40+,41-,42+,43-,44+,45-,46-,49-,50+,53-,54+,55-,56-/m0/s1 VWGRQOQBKGDNRR-YJIUYGCQSA-N CCC(C(=O)O[C@H]1[C@H](OC(=O)/C=C/c2ccccc2)C(C)(C)C[C@@H]2[C@@]1(CO)[C@H](O)[C@H](O)[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)C NPC264566 Symplocososide O (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL502409 16099386 UNPD156147 NPC264566 C59H92O22 1152.61 -0.9962 5.53 5.619 22 11 347.58 40 8 81 4 InChI=1S/C59H92O22/c1-27(2)13-12-14-28(3)21-38(64)77-37-23-54(5,6)22-31-30-15-16-35-56(9)19-18-36(55(7,8)34(56)17-20-57(35,10)58(30,11)48(70)49(71)59(31,37)26-62)78-53-47(81-52-43(69)41(67)39(65)32(24-60)75-52)45(74-29(4)63)44(46(80-53)50(72)73)79-51-42(68)40(66)33(25-61)76-51/h13,15,21,31-37,39-49,51-53,60-62,65-71H,12,14,16-20,22-26H2,1-11H3,(H,72,73)/b28-21-/t31-,32+,33-,34-,35+,36-,37-,39+,40-,41-,42+,43+,44-,45-,46-,47+,48-,49+,51-,52-,53+,56-,57+,58-,59+/m0/s1 KQRCDMCWOCFTFN-OTTLVRDMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)[C@@H](O)[C@H]([C@@]3([C@H]4CC(C)(C)C[C@@H]3OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC329960 Symplocososide P (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-benzoyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL502899 16099391 NPC329960 C61H90O24 1206.58 -3.8237 5.53 5.857 24 11 373.88 40 9 85 4 InChI=1S/C61H90O24/c1-11-27(2)51(75)85-49-48(84-52(76)29-15-13-12-14-16-29)56(4,5)23-31-30-17-18-35-58(8)21-20-36(57(6,7)34(58)19-22-59(35,9)60(30,10)46(71)47(72)61(31,49)26-64)80-55-45(83-54-41(70)39(68)37(66)32(24-62)78-54)43(77-28(3)65)42(44(82-55)50(73)74)81-53-40(69)38(67)33(25-63)79-53/h12-17,27,31-49,53-55,62-64,66-72H,11,18-26H2,1-10H3,(H,73,74)/t27?,31-,32+,33-,34-,35+,36-,37+,38-,39-,40+,41+,42-,43-,44-,45+,46-,47+,48-,49-,53-,54-,55+,58-,59+,60-,61-/m0/s1 KVGBTCLZIJIZOM-SQSZGAPHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2OC(=O)C)O[C@@H]2O[C@H]([C@@H]([C@H]2O)O)CO)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)c2ccccc2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC329993 Symplocososide Q ethyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate CHEMBL498952 16099387 NPC329993 C64H102O23 1238.68 -1.0197 5.97 5.815 23 11 356.81 46 8 87 4 InChI=1S/C64H102O23/c1-14-32(6)54(77)87-53-52(83-40(68)25-31(5)18-16-17-30(3)4)59(7,8)26-34-33-19-20-38-61(11)23-22-39(60(9,10)37(61)21-24-62(38,12)63(33,13)50(75)51(76)64(34,53)29-67)82-58-48(85-57-45(73)43(71)41(69)35(27-65)80-57)46(74)47(49(86-58)55(78)79-15-2)84-56-44(72)42(70)36(28-66)81-56/h17,19,25,32,34-39,41-53,56-58,65-67,69-76H,14-16,18,20-24,26-29H2,1-13H3/b31-25-/t32?,34-,35+,36-,37-,38+,39-,41+,42-,43-,44+,45+,46-,47-,48+,49-,50-,51+,52-,53-,56-,57-,58+,61-,62+,63-,64-/m0/s1 JJEOJVCZWZVKJQ-LOCKPRQPSA-N CCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC329923 Symplocososide R (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid CHEMBL453785 16099388 NPC329923 C57H90O19 1078.61 -0.2849 5.64 6.794 19 10 308.89 39 7 76 4 InChI=1S/C57H90O19/c1-13-29(5)49(70)76-47-46(73-36(60)23-28(4)16-14-15-27(2)3)52(6,7)24-31-30-17-18-34-54(10)21-20-35(53(8,9)33(54)19-22-55(34,11)56(30,12)44(66)45(67)57(31,47)26-59)72-51-43(40(64)39(63)42(74-51)48(68)69)75-50-41(65)38(62)37(61)32(25-58)71-50/h15,17,23,29,31-35,37-47,50-51,58-59,61-67H,13-14,16,18-22,24-26H2,1-12H3,(H,68,69)/b28-23-/t29?,31-,32+,33-,34+,35-,37+,38-,39-,40-,41+,42-,43+,44-,45+,46-,47-,50-,51+,54-,55+,56-,57-/m0/s1 ORGUHEZYVWCXQM-PDIAMSGGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C(\CCC=C(C)C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC475513 Symplocososide X [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate CHEMBL507135 44566495 NPC475513 C61H92O22 1176.61 -3.9439 5.75 6.198 22 12 350.74 39 9 83 4 InChI=1S/C61H92O22/c1-10-29(2)52(75)83-51-50(80-39(66)19-16-30-14-12-11-13-15-30)56(3,4)24-32-31-17-18-37-58(7)22-21-38(57(5,6)36(58)20-23-59(37,8)60(31,9)48(73)49(74)61(32,51)28-65)79-55-47(82-54-44(71)42(69)40(67)33(25-62)76-54)45(72)46(35(27-64)78-55)81-53-43(70)41(68)34(26-63)77-53/h11-17,19,29,32-38,40-51,53-55,62-65,67-74H,10,18,20-28H2,1-9H3/b19-16+/t29?,32-,33+,34-,35+,36-,37+,38-,40+,41-,42-,43+,44+,45-,46+,47+,48-,49+,50-,51-,53-,54-,55-,58-,59+,60-,61-/m0/s1 WCMQRJXNEXZPQG-XPXIFJCDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C/c2ccccc2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC473755 Symplocososide Y [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4-acetyloxy-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] 2-methylbutanoate CHEMBL451013 44566496 NPC473755 C63H94O23 1218.62 -3.5648 5.86 6.938 23 11 356.81 41 9 86 4 InChI=1S/C63H94O23/c1-11-30(2)54(77)86-53-52(83-41(69)20-17-32-15-13-12-14-16-32)58(4,5)25-34-33-18-19-39-60(8)23-22-40(59(6,7)38(60)21-24-61(39,9)62(33,10)50(75)51(76)63(34,53)29-67)82-57-49(85-56-46(74)44(72)42(70)35(26-64)79-56)48(78-31(3)68)47(37(28-66)81-57)84-55-45(73)43(71)36(27-65)80-55/h12-18,20,30,34-40,42-53,55-57,64-67,70-76H,11,19,21-29H2,1-10H3/b20-17+/t30?,34-,35+,36-,37+,38-,39+,40-,42+,43-,44-,45+,46+,47+,48-,49+,50-,51+,52-,53-,55-,56-,57-,60-,61+,62-,63-/m0/s1 UJFRKAOKBZHQTO-JKVFELHRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)[C@@H](O)[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C(CC)C)OC(=O)/C=C/c2ccccc2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)OC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC182119 Syncarpamide [(1S)-1-(3,4-dimethoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl] (E)-3-phenylprop-2-enoate CHEMBL458478 11753871 UNPD136202 NPC182119 C28H27NO5 457.19 0.1829 3.88 9.551 4 1 77.35 14 3 34 2 InChI=1S/C28H27NO5/c1-32-24-16-15-23(19-25(24)33-2)26(34-28(31)18-14-22-11-7-4-8-12-22)20-29-27(30)17-13-21-9-5-3-6-10-21/h3-19,26H,20H2,1-2H3,(H,29,30)/b17-13+,18-14+/t26-/m1/s1 CUXXAUBWEIJETF-AMVLLGRPSA-N COc1cc(ccc1OC)[C@H](OC(=O)/C=C/c1ccccc1)CN=C(/C=C/c1ccccc1)O NPC141765 Syringaresinol 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol CHEMBL361362 443023 ZINC000004098933 33050 NPC141765 C22H26O8 418.16 -2.1258 3 0.796 2 2 95.84 12 4 30 0 InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1 KOWMJRJXZMEZLD-HCIHMXRSSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O NPC28274 Syringetin 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one CHEMBL489142 5281953 ZINC000006483609 NPC28274 C17H14O8 346.07 -2.4445 2.45 1.027 2 4 125.68 9 3 25 0 InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3 UZMAPBJVXOGOFT-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1oc2cc(O)cc(c2c(=O)c1O)O NPC110899 Syringic Acid 4-hydroxy-3,5-dimethoxybenzoic acid CHEMBL1414 10742 UNPD17684 41866 NPC110899 C9H10O5 198.05 -0.8037 1.9 0.182 2 2 75.99 7 1 14 0 InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) JMSVCTWVEWCHDZ-UHFFFAOYSA-N COc1cc(cc(c1O)OC)C(=O)O NPC49074 Syringin (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol CHEMBL250872 5316860 ZINC000003779261 20544 NPC49074 C17H24O9 372.14 -2.2917 2.34 -0.417 6 5 138.07 14 2 26 0 InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 QJVXKWHHAMZTBY-GCPOEHJPSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC207732 Taccabulin A 1-(3-hydroxy-4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)propan-1-one CHEMBL3092474 72702319 UNPD225866 NPC207732 C19H22O6 346.14 -0.8341 2.89 2.022 1 1 74.22 13 2 25 0 InChI=1S/C19H22O6/c1-22-13-10-18(24-3)14(19(11-13)25-4)6-7-15(20)12-5-8-17(23-2)16(21)9-12/h5,8-11,21H,6-7H2,1-4H3 GCROVFAGFAHOEX-UHFFFAOYSA-N COc1cc(OC)c(c(c1)OC)CCC(=O)c1ccc(c(c1)O)OC NPC65858 Taccalonolide A CHEMBL1821838 441685 ZINC000095616643 33034 NPC65858 C36H46O14 702.29 -1.5173 3.88 1.711 14 2 201.56 19 7 50 1 InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1 PTTJLTMUKRRHAT-VJAKQJMOSA-N CC(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)C(=O)[C@@H]3[C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C3)[C@H]2[C@@]([C@H]1OC(=O)C)(C)[C@H]1[C@H](C)C=C3[C@]([C@@H]1[C@@H]2OC(=O)C)(C)[C@](C)(O)C(=O)O3 NPC169818 Taccalonolide Aa CHEMBL1821845 53474112 UNPD203098 36703 NPC169818 C38H48O16 760.29 -1.7387 3.88 1.504 16 2 227.86 22 7 54 1 InChI=1S/C38H48O16/c1-13-11-20-35(8,37(10,46)33(45)54-20)25-22(13)34(7)23(28(25)49-15(3)40)21-24(29(50-16(4)41)31(34)51-17(5)42)36(9)32(52-18(6)43)26-19(53-26)12-38(36,47)30(44)27(21)48-14(2)39/h11,13,19,21-29,31-32,46-47H,12H2,1-10H3/t13-,19+,21+,22+,23-,24-,25+,26+,27-,28-,29+,31+,32+,34-,35+,36+,37-,38+/m1/s1 XDBCKYNLFHSOPR-LKTKDFSHSA-N CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)[C@@H](OC(=O)C)[C@H]4O[C@H]4C[C@@]1(C(=O)[C@@H]3OC(=O)C)O)[C@H]([C@@H]1[C@@H]2[C@H](C)C=C2[C@]1(C)[C@](C)(O)C(=O)O2)OC(=O)C NPC43252 Taccalonolide Ab CHEMBL1821846 53474203 36704 NPC43252 C34H44O14 676.27 -2.4969 3.66 0.453 14 4 215.72 18 7 48 1 InChI=1S/C34H44O14/c1-11-9-16-31(6,33(8,42)29(41)48-16)21-18(11)30(5)19(23(21)39)17-20(25(44-12(2)35)27(30)45-13(3)36)32(7)28(46-14(4)37)24-15(47-24)10-34(32,43)26(40)22(17)38/h9,11,15,17-25,27-28,38-39,42-43H,10H2,1-8H3/t11-,15+,17+,18+,19-,20-,21+,22-,23-,24+,25+,27+,28+,30-,31+,32+,33-,34+/m1/s1 RBNQHZWCHFIXOW-UUXMOSEOSA-N CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@H]2[C@H]([C@H]3[C@@]1(C)[C@H]1[C@H](C)C=C4[C@]([C@@H]1[C@@H]3O)(C)[C@](C)(O)C(=O)O4)[C@@H](O)C(=O)[C@@]1([C@]2(C)[C@@H](OC(=O)C)[C@H]2O[C@H]2C1)O NPC267822 Taccalonolide T CHEMBL1821843 56658581 36699 NPC267822 C39H52O14 744.34 -0.7537 4.21 3.124 14 2 201.56 22 7 53 1 InChI=1S/C39H52O14/c1-15(2)11-24(43)53-33-29-21(51-29)14-39(47)32(44)30(49-18(5)41)25-20(36(33,39)8)13-22(48-17(4)40)35(7)26-16(3)12-23-37(9,38(10,46)34(45)52-23)28(26)31(27(25)35)50-19(6)42/h12,15-16,20-22,25-31,33,46-47H,11,13-14H2,1-10H3/t16-,20+,21+,22+,25-,26+,27-,28+,29+,30-,31-,33+,35-,36+,37+,38-,39+/m1/s1 KZLSRGBNLVIVQO-PKZSBVJESA-N CC(CC(=O)O[C@H]1[C@H]2O[C@H]2C[C@]2([C@@]1(C)[C@H]1C[C@H](OC(=O)C)[C@]3([C@H]([C@@H]1[C@H](C2=O)OC(=O)C)[C@@H](OC(=O)C)[C@@H]1[C@@H]3[C@H](C)C=C2[C@]1(C)[C@](C)(O)C(=O)O2)C)O)C NPC135038 Taccalonolide Z CHEMBL1821844 53474111 UNPD203097 36705 NPC135038 C36H46O15 718.28 -2.1178 3.77 1.193 15 3 221.79 20 7 51 1 InChI=1S/C36H46O15/c1-12-10-18-33(7,35(9,44)31(43)51-18)23-20(12)32(6)21(26(23)46-13(2)37)19-22(27(47-14(3)38)29(32)48-15(4)39)34(8)30(49-16(5)40)25-17(50-25)11-36(34,45)28(42)24(19)41/h10,12,17,19-27,29-30,41,44-45H,11H2,1-9H3/t12-,17+,19+,20+,21-,22-,23+,24-,25+,26-,27+,29+,30+,32-,33+,34+,35-,36+/m1/s1 FRPXJZJHOHOZJI-WVYQLPQSSA-N CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)[C@@H](OC(=O)C)[C@H]4O[C@H]4C[C@@]1(C(=O)[C@@H]3O)O)[C@H]([C@@H]1[C@@H]2[C@H](C)C=C2[C@]1(C)[C@](C)(O)C(=O)O2)OC(=O)C NPC95526 Taepeenin D methyl (4R,4aR,5R,11bS)-5-acetyloxy-4,7,11b-trimethyl-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-4-carboxylate CHEMBL1096147 11703693 UNPD74033 NPC95526 C23H28O5 384.19 0.6802 3.44 4.64 4 0 65.74 9 4 28 0 InChI=1S/C23H28O5/c1-13-15-7-10-27-18(15)12-17-16(13)11-19(28-14(2)24)20-22(17,3)8-6-9-23(20,4)21(25)26-5/h7,10,12,19-20H,6,8-9,11H2,1-5H3/t19-,20-,22-,23-/m1/s1 KUDGKETXNRKTHI-OHUMZHCVSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1[C@H](OC(=O)C)Cc1c2cc2c(c1C)cco2)C NPC235438 Taibaienoside I butyl (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate CHEMBL1773981 54584223 UNPD200692 38865 NPC235438 C51H82O18 982.55 -3.0199 5.09 6.743 18 9 280.82 31 8 69 4 InChI=1S/C51H82O18/c1-9-10-21-63-41(61)40-39(67-42-36(58)33(55)28(24-53)64-42)35(57)38(60)44(68-40)66-31-14-15-48(6)29(47(31,4)5)13-16-50(8)30(48)12-11-25-26-22-46(2,3)17-19-51(26,20-18-49(25,50)7)45(62)69-43-37(59)34(56)32(54)27(23-52)65-43/h11,26-40,42-44,52-60H,9-10,12-24H2,1-8H3/t26-,27+,28-,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,42-,43-,44+,48-,49+,50+,51-/m0/s1 KHJOAMACTMVVSI-INNZOIJBSA-N CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO)O)O NPC291746 Taiwaniaflavone 3-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL272861 44456685 ZINC000029132199 20612 NPC291746 C30H18O10 538.09 -3.8579 3.66 2.632 2 6 173.98 9 6 40 1 InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)30-26(29(38)28-21(36)9-17(33)11-25(28)40-30)18-7-14(3-6-19(18)34)23-12-22(37)27-20(35)8-16(32)10-24(27)39-23/h1-12,31-36H IMKDLTDRZZSWPR-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1c1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O)O NPC48105 Taiwaniaquinol A (6R,6aS,10aS)-5-hydroxy-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydro-6H-indeno[2,1-g][1,3]benzodioxole-6-carbaldehyde CHEMBL1088069 15276284 ZINC000049052558 20613 NPC48105 C21H28O4 344.2 0.4945 3.33 5.303 1 1 55.76 8 4 25 1 InChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(9-22)19-20(3,4)7-6-8-21(19,5)15(14)18-17(13)24-10-25-18/h9,11-12,19,23H,6-8,10H2,1-5H3/t12-,19-,21+/m0/s1 WZYATGGRHPWBCT-VTOVKPRRSA-N O=C[C@H]1c2c(O)c(C(C)C)c3c(c2[C@@]2([C@@H]1C(C)(C)CCC2)C)OCO3 NPC50269 Taiwaniaquinol C (4aS,9S,9aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde CHEMBL1088041 46880977 20615 NPC50269 C21H30O4 346.21 0.2851 3.33 4.857 1 2 66.76 11 3 25 0 InChI=1S/C21H30O4/c1-11(2)13-16(23)14-12(10-22)19-20(3,4)8-7-9-21(19,5)15(14)17(24)18(13)25-6/h10-12,19,23-24H,7-9H2,1-6H3/t12-,19+,21-/m1/s1 IHSCVTPHQHBWMZ-ZPDQPEGFSA-N O=C[C@@H]1c2c(O)c(C(C)C)c(c(c2[C@@]2([C@@H]1C(C)(C)CCC2)C)O)OC NPC218628 Taiwaniaquinol D (4aS)-5,8-dihydroxy-6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-fluorene-9-carbaldehyde CHEMBL1088042 12088767 ZINC000014719612 20616 NPC218628 C21H28O4 344.2 0.5079 3.33 3.615 1 2 66.76 11 3 25 0 InChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(10-22)19-20(3,4)8-7-9-21(19,5)15(14)17(24)18(13)25-6/h10-11,23-24H,7-9H2,1-6H3/t21-/m1/s1 JILXWJZSXVLMCM-OAQYLSRUSA-N O=CC1=C2C(C)(C)CCC[C@@]2(c2c1c(O)c(C(C)C)c(c2O)OC)C NPC8091 Taiwaniaquinone (4aS,9R,9aS)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-7-propan-2-yl-3,4,9,9a-tetrahydro-2H-fluorene-9-carbaldehyde CHEMBL1088627 11290884 ZINC000100077277 20622 NPC8091 C21H28O4 344.2 0.5801 3.33 4.243 4 0 60.44 9 3 25 0 InChI=1S/C21H28O4/c1-11(2)13-16(23)14-12(10-22)19-20(3,4)8-7-9-21(19,5)15(14)17(24)18(13)25-6/h10-12,19H,7-9H2,1-6H3/t12-,19-,21+/m0/s1 VTLCOGFYOXOPRS-VTOVKPRRSA-N COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC([C@@H]1[C@H]2C=O)(C)C NPC181464 Taiwanin C 5-(1,3-benzodioxol-5-yl)-8H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one CHEMBL65755 363127 ZINC000001619649 20627 NPC181464 C20H12O6 348.06 -0.6849 3 2.907 2 0 63.22 1 6 26 0 InChI=1S/C20H12O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-6H,7-9H2 YMGOOHXUOWZQOE-UHFFFAOYSA-N O=C1OCc2c1c(c1ccc3c(c1)OCO3)c1c(c2)cc2c(c1)OCO2 NPC198796 Taiwanin E 9-(1,3-benzodioxol-5-yl)-5-hydroxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one CHEMBL468453 493164 ZINC000014640947 20628 NPC198796 C20H12O7 364.06 -1.1452 2.89 1.944 2 1 83.45 2 6 27 0 InChI=1S/C20H12O7/c21-19-11-5-16-15(26-8-27-16)4-10(11)17(18-12(19)6-23-20(18)22)9-1-2-13-14(3-9)25-7-24-13/h1-5,21H,6-8H2 YYFMUDJSHVYJGD-UHFFFAOYSA-N Oc1c2COC(=O)c2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2 NPC19600 Taiwanin E Methyl Ether 9-(1,3-benzodioxol-5-yl)-5-methoxy-6H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one CHEMBL495475 11740369 UNPD161089 NPC19600 C21H14O7 378.07 -0.7367 3 2.463 2 0 72.45 3 6 28 0 InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(19-13(20)7-24-21(19)22)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3 BBROIWXMVHRRMJ-UHFFFAOYSA-N COc1c2COC(=O)c2c(c2c1cc1OCOc1c2)c1ccc2c(c1)OCO2 NPC54394 Tamarixetin 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one CHEMBL226034 5281699 ZINC000006484604 20641 NPC54394 C16H12O7 316.06 -2.3927 2.45 1.471 2 4 116.45 7 3 23 0 InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 FPLMIPQZHHQWHN-UHFFFAOYSA-N COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O NPC469652 Tamarixinin A CHEMBL1096303 46886886 NPC469652 C75H52O48 1720.16 -13.5197 4.43 -1.286 21 26 799.6 37 14 123 3 InChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36(13-111-68(104)18-7-29(81)45(89)51(95)38(18)40-20(70(106)117-59)9-31(83)47(91)53(40)97)115-74(110)63(61)121-72(108)22-11-33(85)49(93)55(99)57(22)114-35-12-23-58(56(100)50(35)94)113-34-6-17(5-28(80)44(34)88)67(103)123-75-64(122-73(23)109)62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75)14-112-69(105)19-8-30(82)46(90)52(96)39(19)41-21(71(107)118-60)10-32(84)48(92)54(41)98/h1-12,36-37,59-64,74-100,110H,13-14H2/t36-,37-,59-,60-,61+,62+,63-,64-,74-,75+/m1/s1 GQQRKZYNJRNUDV-YHDRLSMHSA-N O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)O[C@H]4[C@@H](O[C@H]5[C@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC5)cc(c(c4O)O)O)O)O)OC(=O)c4cc(Oc2c(c1O)O)c(O)c(c4)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O NPC206372 Tamsulosin 5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide CHEMBL836 129211 NPC206372 C20H28N2O5S 408.17 -1.2777 2.78 2.678 4 2 108.26 15 2 28 1 InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1 DRHKJLXJIQTDTD-OAHLLOKOSA-N CCOc1ccccc1OCCN[C@@H](Cc1ccc(c(c1)S(=O)(=O)N)OC)C NPC321399 Tanariflavanone C (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-2,3-dihydrochromen-4-one CHEMBL518874 11398079 NPC321399 C30H36O7 508.25 1.5405 3.99 3.562 2 5 127.45 18 3 37 0 InChI=1S/C30H36O7/c1-16(2)7-6-8-18(5)9-10-20-19(11-12-22(31)29(20)35)26-15-25(34)28-27(37-26)14-24(33)21(30(28)36)13-23(32)17(3)4/h7,9,11-12,14,23,26,31-33,35-36H,3,6,8,10,13,15H2,1-2,4-5H3/b18-9+/t23?,26-/m0/s1 YMILJRPIVTZKTL-OCFJWBBSSA-N C/C(=C\Cc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC(C(=C)C)O)O)/CCC=C(C)C NPC321779 Tanariflavanone D (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one CHEMBL499116 11247668 NPC321779 C25H28O7 440.18 -0.6217 3.44 1.67 2 5 127.45 14 3 32 0 InChI=1S/C25H28O7/c1-13(2)17(26)8-5-14(3)4-7-16-19(28)11-23-24(25(16)31)21(30)12-22(32-23)15-6-9-18(27)20(29)10-15/h4,6,9-11,17,22,26-29,31H,1,5,7-8,12H2,2-3H3/b14-4+/t17?,22-/m0/s1 VALTWXVTFHGVHS-ILVSVAAVSA-N C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccc(c(c1)O)O)/CCC(C(=C)C)O NPC40818 Tangeretin 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL73930 68077 UNPD127189 25220 NPC40818 C20H20O7 372.12 -0.7626 2.89 2.236 1 0 72.45 11 3 27 0 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 ULSUXBXHSYSGDT-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC NPC149300 Tannic Acid CHEMBL506247 16129778 UNPD224351 35953 NPC149300 C76H52O46 1700.17 -12.6304 4.76 2.662 16 25 777.98 56 11 122 3 InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1 LRBQNJMCXXYXIU-PPKXGCFTSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O NPC299094 Tanshindiol B (6R,7S)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL3287733 5321620 ZINC000014719962 20664 NPC299094 C18H16O5 312.1 -1.0817 2.89 1.335 4 2 87.74 4 4 23 0 InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18+/m0/s1 RTKDBIDPGKCZJS-KPZWWZAWSA-N O[C@H]1CCc2c([C@@]1(C)O)ccc1c2C(=O)C(=O)c2c1occ2C NPC10051 Tanshindiol C (6R,7R)-6,7-dihydroxy-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL3287734 126072 ZINC000006072094 20665 NPC10051 C18H16O5 312.1 -1.0817 2.89 1.335 4 2 87.74 4 4 23 0 InChI=1S/C18H16O5/c1-8-7-23-17-10-3-5-11-9(4-6-12(19)18(11,2)22)14(10)16(21)15(20)13(8)17/h3,5,7,12,19,22H,4,6H2,1-2H3/t12-,18-/m1/s1 RTKDBIDPGKCZJS-KZULUSFZSA-N O[C@@H]1CCc2c([C@@]1(C)O)ccc1c2C(=O)C(=O)c2c1occ2C NPC93241 Tanshinone I 1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL363535 114917 ZINC000002558154 40702 NPC93241 C18H12O3 276.08 0.6023 3.11 4.57 2 0 47.28 2 4 21 0 InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3 AIGAZQPHXLWMOJ-UHFFFAOYSA-N Cc1coc2c1C(=O)C(=O)c1c2ccc2c1cccc2C NPC281398 Tanshinone Iia 1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL187266 164676 ZINC000001650576 23205 NPC281398 C19H18O3 294.13 0.7113 3.22 4.929 2 0 47.28 3 4 22 0 InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3 HYXITZLLTYIPOF-UHFFFAOYSA-N O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)co2)(C)C NPC23559 Tanshinone Iia Sulfonate sodium;1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-sulfonate CHEMBL1473252 23669322 NPC23559 C19H18O6S.Na 373.07 -0.508 2.78 3.533 5 0 112.86 5 4 26 0 InChI=1S/C19H18O6S.Na/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24;/h6-7H,4-5,8H2,1-3H3,(H,22,23,24);/q;+1/p-1 AZEZEAABTDXEHR-UHFFFAOYSA-M O=C1c2c(ccc3c2CCCC3(C)C)c2c(C1=O)c(C)c(o2)S(=O)(=O)[O-].[Na+] NPC145830 Tanshinone Iib 6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione CHEMBL215254 318797 33929 NPC145830 C19H18O4 310.12 -0.3794 3.11 2.742 3 1 67.51 4 4 23 0 InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3 XDUXBBDRILEIEZ-UHFFFAOYSA-N OCC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C NPC34700 Taraxerol (3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol CHEMBL511822 92097 ZINC000004082498 NPC34700 C30H50O 426.39 3.4636 4.65 11.352 1 1 20.23 9 5 31 1 InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1 GGGUGZHBAOMSFJ-GADYQYKKSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C NPC220210 Taraxerone (4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one CHEMBL519077 92785 ZINC000004104836 NPC220210 C30H48O 424.37 4.0333 4.65 10.745 1 0 17.07 8 5 31 1 InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23+,27-,28-,29-,30+/m0/s1 DBCAVZSSFGIHQZ-YLAYQGCQSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C NPC100742 Tartaric Acid (2S,3S)-2,3-dihydroxybutanedioic acid CHEMBL1200861 439655 UNPD35363 NPC100742 C4H6O6 150.02 -1.7144 1.24 -2.238 6 4 115.06 7 0 10 0 InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 FEWJPZIEWOKRBE-LWMBPPNESA-N O[C@@H]([C@@H](C(=O)O)O)C(=O)O NPC97444 Tartrate (2R,3R)-2,3-dihydroxybutanedioic acid CHEMBL1236315 444305 UNPD26823 NPC97444 C4H6O6 150.02 -1.7144 1.24 -2.238 6 4 115.06 7 0 10 0 InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1 FEWJPZIEWOKRBE-JCYAYHJZSA-N O[C@H]([C@H](C(=O)O)O)C(=O)O NPC227683 Taspine CHEMBL470867 215159 ZINC000001702514 20701 NPC227683 C20H19NO6 369.12 0.1992 2.89 1.96 3 0 74.3 9 4 27 0 InChI=1S/C20H19NO6/c1-21(2)8-7-10-9-13(25-4)18-16-14(10)20(23)27-17-12(24-3)6-5-11(15(16)17)19(22)26-18/h5-6,9H,7-8H2,1-4H3 MTAWKURMWOXCEO-UHFFFAOYSA-N COc1cc(CCN(C)C)c2c3c1oc(=O)c1c3c(oc2=O)c(cc1)OC NPC191476 Tatridin B (3aS,4R,5E,9S,11aS)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one CHEMBL430091 7605278 ZINC000005282658 NPC191476 C15H20O4 264.14 0.3058 2.67 0.293 4 2 66.76 3 2 19 0 InChI=1S/C15H20O4/c1-8-4-5-11(16)9(2)7-13-14(12(17)6-8)10(3)15(18)19-13/h6,11-14,16-17H,2-5,7H2,1H3/b8-6+/t11-,12+,13-,14-/m0/s1 KNEQPJSDSYNUHP-YWKGGISCSA-N C/C/1=C\[C@@H](O)[C@H]2[C@H](CC(=C)[C@H](CC1)O)OC(=O)C2=C NPC300059 Taurine 2-azaniumylethanesulfonate CHEMBL239243 4068592;1123 UNPD155946 NPC300059 C2H7NO3S 125.01 -1.2682 1.13 -1.678 4 2 88.77 4 0 7 0 InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N NCCS(=O)(=O)O NPC206211 Taxcultin CHEMBL77236 3081898 20798 NPC206211 C44H53NO14 819.35 -1.8251 4.65 4.712 15 4 224.78 26 6 59 2 InChI=1S/C44H53NO14/c1-8-15-31(49)45-33(26-16-11-9-12-17-26)34(50)40(53)57-28-21-44(54)38(58-39(52)27-18-13-10-14-19-27)36-42(7,29(48)20-30-43(36,22-55-30)59-25(4)47)37(51)35(56-24(3)46)32(23(28)2)41(44,5)6/h9-14,16-19,28-30,33-36,38,48,50,54H,8,15,20-22H2,1-7H3,(H,45,49)/t28-,29-,30+,33-,34+,35+,36-,38-,42+,43-,44+/m0/s1 SXPIMOCRRJUHJY-MNLIZOKASA-N CCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O NPC36835 Taxifolin 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one CHEMBL337309 471 NPC36835 C15H12O7 304.06 -2.9269 2.34 0.028 2 5 127.45 6 3 22 0 InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H CXQWRCVTCMQVQX-UHFFFAOYSA-N Oc1cc2OC(c3ccc(c(c3)O)O)C(C(=O)c2c(c1)O)O NPC473670 Taxinine M CHEMBL448698 44576028 NPC473670 C35H42O14 686.26 -2.3894 3.77 2.222 14 2 198.26 20 5 49 2 InChI=1S/C35H42O14/c1-17-24(40)14-26(46-18(2)36)34(16-44-31(42)22-11-9-8-10-12-22)27(17)28(47-19(3)37)23-13-25(41)33(7)35(43,32(23,6)15-45-33)30(49-21(5)39)29(34)48-20(4)38/h8-12,23-24,26-30,40,43H,1,13-16H2,2-7H3/t23?,24-,26-,27-,28+,29-,30-,32+,33+,34+,35-/m0/s1 YGDMNNDIKAOMNZ-BNOVIZBYSA-N CC(=O)O[C@@H]1C2CC(=O)[C@@]3([C@]([C@]2(C)CO3)(O)[C@H]([C@@H]([C@]2([C@H]1C(=C)[C@@H](O)C[C@@H]2OC(=O)C)COC(=O)c1ccccc1)OC(=O)C)OC(=O)C)C NPC212176 Taxiphyllin (2R)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile CHEMBL469825 107721 ZINC000004095731 20789 NPC212176 C14H17NO7 311.1 -2.7899 2.12 -0.699 7 5 143.4 9 2 22 0 InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10+,11+,12-,13+,14+/m0/s1 NVLTYOJHPBMILU-GMDXDWKASA-N OC[C@H]1O[C@@H](O[C@H](c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O NPC471629 Taxol C CHEMBL306601 9962663 ZINC000094313198 NPC471629 C46H57NO14 847.38 -2.4011 4.87 5.85 15 4 224.78 28 6 61 3 InChI=1S/C46H57NO14/c1-8-9-12-21-33(51)47-35(28-17-13-10-14-18-28)36(52)42(55)59-30-23-46(56)40(60-41(54)29-19-15-11-16-20-29)38-44(7,31(50)22-32-45(38,24-57-32)61-27(4)49)39(53)37(58-26(3)48)34(25(30)2)43(46,5)6/h10-11,13-20,30-32,35-38,40,50,52,56H,8-9,12,21-24H2,1-7H3,(H,47,51)/t30-,31-,32+,35-,36+,37+,38-,40-,44+,45-,46+/m0/s1 BEHTXUBGUDGCNQ-IEAAAIHOSA-N CCCCCC(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@H]3[C@@](C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)(C)[C@@H](O)C[C@@H]1[C@]3(CO1)OC(=O)C)O)c1ccccc1)O NPC266374 Taxuspine A [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,5,6-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-8-[(E)-3-phenylprop-2-enoyl]oxy-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate CHEMBL338240 10417482 UNPD83676 20833 NPC266374 C42H48O11 728.32 0.9147 4.87 8.663 11 1 151.73 22 5 53 3 InChI=1S/C42H48O11/c1-24-31-22-42(40(6,7)48)23-33(49-26(3)43)25(2)36(42)37(53-39(47)30-17-13-10-14-18-30)38(51-28(5)45)41(31,8)34(50-27(4)44)21-32(24)52-35(46)20-19-29-15-11-9-12-16-29/h9-20,31-34,37-38,48H,1,21-23H2,2-8H3/b20-19+/t31-,32+,33+,34+,37-,38+,41+,42+/m1/s1 MWIQLLBFLJOMOS-MHXMLUCXSA-N O=C(O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)C[C@@]1(C[C@@H](C(=C1[C@H]([C@@H]2OC(=O)C)OC(=O)c1ccccc1)C)OC(=O)C)C(O)(C)C)C)/C=C/c1ccccc1 NPC38696 Taxuspine E CHEMBL464306 5321747 20837 NPC38696 C31H40O11 588.26 -1.2711 3.66 2.229 11 4 169.05 17 5 42 1 InChI=1S/C31H40O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,25(36)23(35)22(15)28(31,4)5)20(40-16(2)32)12-21-30(24,14-39-21)42-17(3)33/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,25-,26-,29+,30-,31+/m0/s1 YCZNPMNCGXIWNH-UFJLMRSISA-N CC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2[C@]1(C)[C@@H](O)[C@H](O)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)O)OC(=O)C NPC102996 Taxuyunnanine C CHEMBL436993 5321771 ZINC000028536328 NPC102996 C28H40O8 504.27 1.3527 3.66 3.711 8 0 105.2 16 3 36 0 InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 KFFHSFCOKCGBBW-VCPDXWRASA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1[C@@H](OC(=O)C)CC(=C([C@H](C2)OC(=O)C)C1(C)C)C)C NPC127447 Techtochrysin 5-hydroxy-7-methoxy-2-phenylchromen-4-one CHEMBL164841 5281954 ZINC000018136415 20883 NPC127447 C16H12O4 268.07 -1.0157 2.78 3.682 1 1 55.76 4 3 20 0 InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 IRZVHDLBAYNPCT-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1 NPC101312 Tecleaverdoornine CHEMBL572482 152710 UNPD50750 NPC101312 C18H17NO5 327.11 0.9085 2.78 2.058 1 1 73.95 7 4 24 0 InChI=1S/C18H17NO5/c1-9(2)4-5-10-12-13(14(20)17-16(10)23-8-24-17)19-18-11(6-7-22-18)15(12)21-3/h4,6-7,20H,5,8H2,1-3H3 DVYGQAMJPXHFED-UHFFFAOYSA-N COc1c2c(CC=C(C)C)c3OCOc3c(c2nc2c1cco2)O NPC289883 Tectoquinone 2-methylanthracene-9,10-dione CHEMBL21745 6773 ZINC000003845299 14137 NPC289883 C15H10O2 222.07 0.1144 2.89 4.397 2 0 34.14 1 3 17 0 InChI=1S/C15H10O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-8H,1H3 NJWGQARXZDRHCD-UHFFFAOYSA-N Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1 NPC269451 Tectorigenin 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one CHEMBL242740 5281811 UNPD108275 20885 NPC269451 C16H12O6 300.06 -2.0994 2.56 1.068 1 3 96.22 6 3 22 0 InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 OBBCRPUNCUPUOS-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O NPC114039 Tegerrardin A 3-hydroxy-1-methoxy-10-methylacridin-9-one CHEMBL1095073 16220278 UNPD10202 NPC114039 C15H13NO3 255.09 -0.6604 2.67 2.35 2 1 49.77 4 3 19 0 InChI=1S/C15H13NO3/c1-16-11-6-4-3-5-10(11)15(18)14-12(16)7-9(17)8-13(14)19-2/h3-8,17H,1-2H3 UFEDIXBJQROJES-UHFFFAOYSA-N COc1cc(O)cc2c1c(=O)c1c(n2C)cccc1 NPC261411 Tellimagrandin Ii CHEMBL510512 11766372 32004 NPC261411 C41H30O26 938.1 -7.5719 3.11 -0.135 11 15 444.18 24 7 67 2 InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41?/m1/s1 JCGHAEBIBSEQAD-WZASNERQSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)C(O[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC137462 Telocinobufagin 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one CHEMBL463273 259991 ZINC000004917352 NPC137462 C24H34O5 402.24 -0.5364 3.55 2.582 5 3 86.99 6 5 29 0 InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1 PBSOJKPTQWWJJD-ZBDZJSKLSA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C NPC473803 Teniposide (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-thiophen-2-yl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one CHEMBL452231 452548 NPC473803 C32H32O13S 656.16 -2.3208 3.44 1.374 8 3 189.07 11 8 46 0 InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1 NRUKOCRGYNPUPR-QBPJDGROSA-N COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)c1cccs1 NPC469414 Tenuifolide B 3-(1-methoxyicosyl)-5-methylidenefuran-2-one CHEMBL1078157 44557421 NPC469414 C26H46O3 406.34 -4.7931 3.99 10.894 3 0 35.53 22 1 29 2 InChI=1S/C26H46O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28-3)24-22-23(2)29-26(24)27/h22,25H,2,4-21H2,1,3H3 TWBGKCDUZOAOPO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(C1=CC(=C)OC1=O)OC NPC283839 Tenuifoliside C [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate CHEMBL3581234 11968391 ZINC000169735391 20939 NPC283839 C35H44O19 768.25 -3.5692 3.22 -0.831 13 7 268.05 30 4 54 3 InChI=1S/C35H44O19/c1-45-19-10-17(11-20(46-2)27(19)40)6-8-25(38)50-15-24-28(41)30(43)31(44)34(51-24)54-35(16-37)33(29(42)23(14-36)53-35)52-26(39)9-7-18-12-21(47-3)32(49-5)22(13-18)48-4/h6-13,23-24,28-31,33-34,36-37,40-44H,14-16H2,1-5H3/b8-6+,9-7+/t23-,24-,28-,29-,30+,31-,33+,34-,35+/m1/s1 PMGMZCFZCYRJAG-KQTMLTHJSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)(CO)O[C@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O NPC91288 Tephropurpurin [(1R,3aS,8bR)-8-hydroxy-6-methoxy-2,2-dimethyl-7-[(E)-3-phenylprop-2-enoyl]-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-1-yl] acetate CHEMBL457943 10047971 UNPD145591 NPC91288 C24H24O7 424.15 -0.4344 3.33 5.287 4 1 91.29 11 4 31 1 InChI=1S/C24H24O7/c1-13(25)29-22-20-19-17(30-23(20)31-24(22,2)3)12-16(28-4)18(21(19)27)15(26)11-10-14-8-6-5-7-9-14/h5-12,20,22-23,27H,1-4H3/b11-10+/t20-,22-,23+/m1/s1 BICKLHZENLKHGI-LXEULODHSA-N COc1cc2O[C@@H]3[C@H](c2c(c1C(=O)/C=C/c1ccccc1)O)[C@H](C(O3)(C)C)OC(=O)C NPC8965 Tephrosin CHEMBL241806 114909 ZINC000004098748 NPC8965 C23H22O7 410.14 -0.5518 3.22 2.033 2 1 83.45 7 5 30 0 InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1 AQBZCCQCDWNNJQ-AUSIDOKSSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1C=CC(Oc1cc2)(C)C NPC165106 Terameprocol 4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene CHEMBL90983 476861 UNPD53990 NPC165106 C22H30O4 358.21 0.702 3.44 6.276 0 0 36.92 15 2 26 1 InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3/t15-,16+ ORQFDHFZSMXRLM-IYBDPMFKSA-N COc1cc(ccc1OC)C[C@H]([C@H](Cc1ccc(c(c1)OC)OC)C)C NPC322366 Terbutaline 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol CHEMBL1760 5403 NPC322366 C12H19NO3 225.14 -0.8065 2.34 0.801 2 4 72.72 10 1 16 0 InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3 XWTYSIMOBUGWOL-UHFFFAOYSA-N OC(c1cc(O)cc(c1)O)CNC(C)(C)C NPC109533 Terminaline (3S,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol CHEMBL2087212 177562 UNPD94343 NPC109533 C23H41NO2 363.31 -0.1304 3.66 5.945 3 2 43.7 9 4 26 1 InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1 QTNGLMWAVBOBLJ-RCFZRFIHSA-N O[C@H]1CC[C@]2([C@H]([C@@H]1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C NPC470592 Terminamine A (3S)-1-[(3S,5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one CHEMBL2087199 70693226 NPC470592 C29H48N2O3 472.37 -0.3298 4.1 5.258 5 1 60.85 12 5 34 1 InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h16-25,32H,8-15H2,1-7H3/t17-,18+,19+,20-,21-,22-,23-,24-,25-,28+,29-/m0/s1 CZSDSCGXOOKZPH-LNOGRUMPSA-N CN([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2=O)N1C[C@@H](C1=O)C(C)C)C)C NPC470593 Terminamine B [(1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-11-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-4,16-dihydroxy-10,13-dimethyl-3-[(3S)-2-oxo-3-propan-2-ylazetidin-1-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate CHEMBL2087200 70686928 NPC470593 C33H54N2O7 590.39 -1.2126 4.1 3.77 9 2 116.61 19 5 42 0 InChI=1S/C33H54N2O7/c1-16(2)21-15-35(31(21)40)24-13-27(42-19(5)37)33(7)22(30(24)39)11-10-20-23-12-25(38)28(17(3)34(8)9)32(23,6)14-26(29(20)33)41-18(4)36/h16-17,20-30,38-39H,10-15H2,1-9H3/t17-,20-,21+,22-,23-,24-,25-,26+,27+,28-,29+,30+,32-,33+/m0/s1 MGQIWOYWPIXNAR-PCXVBIKUSA-N CC(=O)O[C@@H]1C[C@H](N2C[C@@H](C2=O)C(C)C)[C@@H]([C@H]2[C@@]1(C)[C@H]1[C@H](OC(=O)C)C[C@]3([C@H]([C@@H]1CC2)C[C@@H]([C@@H]3[C@@H](N(C)C)C)O)C)O NPC470594 Terminamine C [(1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-1-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-4,16-dihydroxy-10,13-dimethyl-3-[(3S)-2-oxo-3-propan-2-ylazetidin-1-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3-methylbutanoate CHEMBL2087201 70697321 NPC470594 C36H60N2O7 632.44 -0.6148 4.43 5.1 9 2 116.61 22 5 45 1 InChI=1S/C36H60N2O7/c1-18(2)13-30(41)45-28-16-35(7)25(14-27(40)31(35)20(5)37(9)10)22-11-12-24-33(42)26(38-17-23(19(3)4)34(38)43)15-29(44-21(6)39)36(24,8)32(22)28/h18-20,22-29,31-33,40,42H,11-17H2,1-10H3/t20-,22-,23+,24-,25-,26-,27-,28+,29+,31-,32+,33+,35-,36+/m0/s1 SUPKERYLYKAVRS-KIYBVETFSA-N CC(=O)O[C@@H]1C[C@H](N2C[C@@H](C2=O)C(C)C)[C@@H]([C@H]2[C@@]1(C)[C@H]1[C@H](OC(=O)CC(C)C)C[C@]3([C@H]([C@@H]1CC2)C[C@@H]([C@@H]3[C@@H](N(C)C)C)O)C)O NPC470595 Terminamine D 1-[(3R,4R,5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-propan-2-ylideneazetidin-2-one CHEMBL2087202 70697322 NPC470595 C29H48N2O3 472.37 0.301 4.1 4.936 5 2 64.01 12 5 34 0 InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h17-18,20-26,32-33H,8-15H2,1-7H3/t17-,18+,20-,21-,22-,23+,24-,25-,26+,28+,29-/m0/s1 VSNSBSZXWOFUMA-VAYDHFJYSA-N CN([C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H]([C@@H]2O)N1CC(=C(C)C)C1=O)C)C NPC470596 Terminamine E 1-[(3R,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-propan-2-ylideneazetidin-2-one CHEMBL2087203 70682697 NPC470596 C29H48N2O2 456.37 1.0673 4.21 6.388 4 1 43.78 11 5 33 1 InChI=1S/C29H48N2O2/c1-17(2)20-16-31(27(20)33)25-13-15-29(5)23-12-14-28(4)21(18(3)30(6)7)10-11-22(28)19(23)8-9-24(29)26(25)32/h18-19,21-26,32H,8-16H2,1-7H3/t18-,19-,21+,22-,23-,24-,25+,26+,28+,29+/m0/s1 ZHEKCAHHEJODEA-WXWFEBHUSA-N CN([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H]([C@@H]2O)N1CC(=C(C)C)C1=O)C)C NPC152166 Ternatin 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7,8-trimethoxychromen-4-one CHEMBL73991 5459184 ZINC000005732757 20962 NPC152166 C19H18O8 374.1 -1.9715 2.67 1.438 2 2 103.68 11 3 27 0 InChI=1S/C19H18O8/c1-23-12-7-9(5-6-10(12)20)16-19(26-4)15(22)14-11(21)8-13(24-2)17(25-3)18(14)27-16/h5-8,20-21H,1-4H3 DGUWNYKZOJRCQQ-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)O NPC90615 Terphenyllin 2,5-bis(4-hydroxyphenyl)-3,6-dimethoxyphenol CHEMBL1795466 100437 ZINC000001871615 NPC90615 C20H18O5 338.12 -1.4845 3.11 2.947 0 3 79.15 9 3 25 0 InChI=1S/C20H18O5/c1-24-17-11-16(12-3-7-14(21)8-4-12)20(25-2)19(23)18(17)13-5-9-15(22)10-6-13/h3-11,21-23H,1-2H3 YNEMPXKRLPZFAX-UHFFFAOYSA-N COc1cc(c2ccc(cc2)O)c(c(c1c1ccc(cc1)O)O)OC NPC97377 Tessaric Acid 2-[(2R,8S,8aR)-8,8a-dimethyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-2-yl]prop-2-enoic acid CHEMBL187784 14527134 ZINC000028464593 NPC97377 C15H20O3 248.14 0.9473 2.78 2.299 3 1 54.37 5 2 18 0 InChI=1S/C15H20O3/c1-9-6-13(16)7-12-5-4-11(8-15(9,12)3)10(2)14(17)18/h7,9,11H,2,4-6,8H2,1,3H3,(H,17,18)/t9-,11+,15+/m0/s1 GAWKUNMREBFQOL-ZVWUFJHRSA-N O=C1C[C@H](C)[C@@]2(C(=C1)CC[C@H](C2)C(=C)C(=O)O)C NPC30421 Testolactone (4aS,4bR,10aR,10bS,12aS)-10a,12a-dimethyl-4,4a,4b,5,6,10b,11,12-octahydro-3H-naphtho[2,1-f]chromene-2,8-dione CHEMBL1571 13769 37899 NPC30421 C19H24O3 300.17 1.0716 3.22 3.683 3 0 43.37 2 4 22 0 InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 BPEWUONYVDABNZ-DZBHQSCQSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C NPC161423 Testosterone (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CHEMBL386630 6013 UNPD19385 NPC161423 C19H28O2 288.21 0.2615 3.33 3.635 2 1 37.3 3 4 21 0 InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 MUMGGOZAMZWBJJ-DYKIIFRCSA-N O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C NPC303672 Tetradeca-2E,4E,8Z-Trienoic Acid Isobutylamide (2E,4E,8Z)-N-(2-methylpropyl)tetradeca-2,4,8-trienamide CHEMBL2442641 73355665 UNPD101034 NPC303672 C18H31NO 277.24 1.5295 3.22 6.647 2 1 32.59 15 0 20 2 InChI=1S/C18H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h8-9,12-15,17H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8-,13-12+,15-14+ RVYUTDKHUFWTFC-RFYAXJIXSA-N CCCCC/C=C\CC/C=C/C=C/C(=NCC(C)C)O NPC306420 Tetradeca-2E,4E-Dienoic Acid Isobutylamide (2E,4E)-N-(2-methylpropyl)tetradeca-2,4-dienamide CHEMBL2442640 10731388 UNPD4261 NPC306420 C18H33NO 279.26 -0.6015 3.22 7.163 2 1 32.59 16 0 20 2 InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h12-15,17H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+ AGJAUFUNZWHLKE-SQIWNDBBSA-N CCCCCCCCC/C=C/C=C/C(=NCC(C)C)O NPC313882 Tetradecylamine tetradecan-1-amine CHEMBL110011 16217 NPC313882 C14H31N 213.25 -4.143 2.89 6.474 1 1 26.02 14 0 15 2 InChI=1S/C14H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-15H2,1H3 PLZVEHJLHYMBBY-UHFFFAOYSA-N CCCCCCCCCCCCCCN NPC475422 Tetradehydrolongicaudatine Y CHEMBL505319 44559870 NPC475422 C38H42N4O2 586.33 -0.5286 4.98 4.632 6 3 65.97 5 10 44 0 InChI=1S/C38H42N4O2/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23(12-16-43)27(18-33(38)41)34(36(28)44)37(38)42/h2-10,12,21,26-27,32-34,36-37,39,43-44H,11,13-20H2,1H3/b22-2-,23-12-/t26-,27-,32-,33-,34-,36+,37-,38+/m0/s1 SAOCQHSCOLQBFR-NMWCRYOMSA-N OC/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]1[C@H](O)C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]2N(C/C/1=C/C)CCc1c2[nH]c2c1cccc2 NPC258096 Tetraethylammonium Chloride tetraethylazanium;chloride CHEMBL434435 5946 NPC258096 C8H20N.ClH 130.16 -0.0331 2.23 1.564 0 0 0 8 0 9 0 InChI=1S/C8H20N.ClH/c1-5-9(6-2,7-3)8-4;/h5-8H2,1-4H3;1H/q+1;/p-1 YMBCJWGVCUEGHA-UHFFFAOYSA-M CC[N+](CC)(CC)CC.[Cl-] NPC199851 Tetrahydroalstonine CHEMBL498734 72340 ZINC000053147420 NPC199851 C21H24N2O3 352.18 -0.6544 3.22 3.069 5 1 54.56 4 5 26 0 InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 GRTOGORTSDXSFK-DLLGKBFGSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C NPC41178 Tetrahydroberberine CHEMBL275097 34458 32998 NPC41178 C20H21NO4 339.15 -0.1023 3.11 2.475 1 0 40.16 4 5 25 0 InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 VZTUIEROBZXUFA-UHFFFAOYSA-N COc1c(OC)ccc2c1CN1CCc3c(C1C2)cc1c(c3)OCO1 NPC312826 Tetrahydrobungeanool (2E,4E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4-dienamide CHEMBL452912 5321844 ZINC000044351483 21041 NPC312826 C18H33NO2 295.25 -1.0406 3.11 6.253 3 2 52.82 17 0 21 2 InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+ GJDPGFHVEKFXEZ-SQIWNDBBSA-N CCCCCCCCC/C=C/C=C/C(=NCC(O)(C)C)O NPC127937 Tetrahydrocurcumin 1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-dione CHEMBL318743 124072 UNPD142518 NPC127937 C21H24O6 372.16 -1.3226 3.11 2.343 2 2 93.06 14 2 27 0 InChI=1S/C21H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,24-25H,3-4,7-8,13H2,1-2H3 LBTVHXHERHESKG-UHFFFAOYSA-N COc1cc(CCC(=O)CC(=O)CCc2ccc(c(c2)OC)O)ccc1O NPC282703 Tetrahydrofuroguaiacin B 4-[(2R,3S,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol CHEMBL1170325 13870572 ZINC000013484750 27168 NPC282703 C20H24O5 344.16 -1.0123 3.11 2.93 1 2 68.15 10 3 25 0 InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12+,19+,20- GMXMKSFJQLFOSO-SRRICDNISA-N COc1cc(ccc1O)[C@@H]1O[C@@H]([C@@H]([C@@H]1C)C)c1ccc(c(c1)OC)O NPC102810 Tetrahydrogambogic Acid CHEMBL1605700 9917275 NPC102810 C38H48O8 632.33 2.9991 4.76 4.957 5 3 122.52 19 4 46 0 InChI=1S/C38H48O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,23,26-27,33,39,41H,9,12,15,17-19H2,1-8H3,(H,42,43)/b22-13- CXFIQFGADOTDPF-XKZIYDEJSA-N CC(=CCc1c2OC34C(C(=O)c2c(c2c1OC(C)(CCC=C(C)C)C=C2)O)CC1CC3C(OC4(C/C=C(\C(=O)O)/C)C1O)(C)C)C NPC325252 Tetrahydroharman 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole CHEMBL440524 91522 NPC325252 C12H14N2 186.12 -0.5727 2.56 2.435 2 2 27.82 1 3 14 0 InChI=1S/C12H14N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,8,13-14H,6-7H2,1H3 LPIJOZBIVDCQTE-UHFFFAOYSA-N CC1NCCc2c1[nH]c1c2cccc1 NPC210437 Tetrahydropalmatine (13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline CHEMBL487182 72301 ZINC000019535049 35117 NPC210437 C21H25NO4 355.18 0.0968 3.22 2.548 1 0 40.16 8 4 26 0 InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 AEQDJSLRWYMAQI-KRWDZBQOSA-N COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC NPC278799 Tetrahydropalmatrubine (13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol CHEMBL522746 11282465 ZINC000031997771 NPC278799 C20H23NO4 341.16 -0.3117 3.11 2.029 1 1 51.16 7 4 25 0 InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 DKBYSDUFSXFXMP-INIZCTEOSA-N COc1cc2CCN3[C@H](c2cc1OC)Cc1c(C3)c(O)c(cc1)OC NPC185738 Tetramethoxycurcumin (1E,6E)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione CHEMBL261295 9952605 ZINC000013781298 NPC185738 C23H24O6 396.16 0.0222 3.33 3.885 2 0 71.06 14 2 29 0 InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-14H,15H2,1-4H3/b9-5+,10-6+ HMJSBVCDPKODEX-NXZHAISVSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(c(c2)OC)OC)ccc1OC NPC72452 Tetramethylkaempferol 3,5,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL356036 631095 UNPD190265 NPC72452 C19H18O6 342.11 -1.0509 2.89 3.364 2 0 63.22 9 3 25 0 InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)18-19(24-4)17(20)16-14(23-3)9-13(22-2)10-15(16)25-18/h5-10H,1-4H3 YZWIIEJLESXODL-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1OC)OC NPC14958 Tetramethylscutellarein 5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL75349 96118 UNPD27985 21186 NPC14958 C19H18O6 342.11 -0.7108 2.89 2.68 1 0 63.22 9 3 25 0 InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(25-14)10-16(22-2)18(23-3)19(17)24-4/h5-10H,1-4H3 URSUMOWUGDXZHU-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2OC)OC)OC NPC68327 Tetrodotoxin CHEMBL507974 11174599 UNPD112774 NPC68327 C11H17N3O8 319.1 -3.6838 1.46 -2.986 11 9 187.75 7 1 22 2 InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1 CFMYXEVWODSLAX-QOZOJKKESA-N OC[C@@]1(O)[C@H]2O[C@]3(O[C@@H]1[C@H]1[C@@]([C@@H]2O)([C@@H]3O)NC(=N)N[C@@H]1O)O NPC264943 Thaimoluccensin A methyl 2-[(1S,2R)-2-[(1S,4aR,5R,6R,8aS)-1-(furan-3-yl)-4a,5-dihydroxy-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate CHEMBL1808135 53363214 UNPD202160 NPC264943 C27H36O8 488.24 0.443 3.55 2.152 7 2 123.27 13 4 35 0 InChI=1S/C27H36O8/c1-23(2)18(13-20(29)33-6)24(3,10-8-19(23)28)17-7-11-25(4)22(16-9-12-34-15-16)35-21(30)14-27(25,32)26(17,5)31/h8-10,12,15,17-18,22,31-32H,7,11,13-14H2,1-6H3/t17-,18-,22+,24+,25+,26-,27-/m1/s1 LPQDGMKHPLSVAB-IEKDFWFSSA-N COC(=O)C[C@H]1[C@@](C)(C=CC(=O)C1(C)C)[C@H]1CC[C@@]2([C@]([C@]1(C)O)(O)CC(=O)O[C@H]2c1cocc1)C NPC94763 Thaimoluccensin C CHEMBL1808136 53363215 UNPD202162 NPC94763 C33H40O11 612.26 0.2735 3.88 1.916 10 1 155.64 17 6 44 0 InChI=1S/C33H40O11/c1-16(2)27(38)44-32-15-30(5)21(13-22(35)40-7)31(32,6)19-8-10-29(4)20(12-23(36)43-26(29)18-9-11-41-14-18)24(19)25(37)33(32,39)28(30)42-17(3)34/h9,11,14,16,19,21,26,28,39H,8,10,12-13,15H2,1-7H3/t19-,21-,26-,28-,29+,30-,31+,32+,33+/m0/s1 IENWPORLKIQAKR-YHDZOFGMSA-N COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C(=C3C(=O)[C@@]3([C@]2(C[C@]1(C)[C@@H]3OC(=O)C)OC(=O)C(C)C)O)CC(=O)O[C@H]4c1ccoc1)C NPC84164 Thalicminine CHEMBL450614 167534 ZINC000005999212 21226 NPC84164 C20H15NO6 365.09 -0.7219 2.89 1.31 2 0 76.11 6 5 27 0 InChI=1S/C20H15NO6/c1-23-12-6-10-11(7-13(12)24-2)17(22)16-14-9(4-5-21-16)18(25-3)20-19(15(10)14)26-8-27-20/h4-7H,8H2,1-3H3 GOQUMRHFJDDYAU-UHFFFAOYSA-N COc1cc2c(cc1OC)C(=O)c1c3c2c2OCOc2c(c3ccn1)OC NPC227060 Thalidasine CHEMBL506593 159795 UNPD20184 NPC227060 C39H44N2O7 652.31 0.2222 4.76 5.654 2 0 71.09 12 6 48 1 InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 SVQMVSCWYACSCP-KYJUHHDHSA-N COc1cc2CCN([C@@H]3c2c(c1OC)Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C NPC106786 Thalifendine CHEMBL491544 5321913 21238 NPC106786 C19H15NO4.ClH 321.1 -0.1514 3 2.164 3 0 48 2 5 24 0 InChI=1S/C19H15NO4.ClH/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21;/h2-3,6-9H,4-5,10H2,1H3;1H QKDAYMOWDPMRHC-UHFFFAOYSA-N COc1c(=O)ccc2c1cn1CCc3c(c1c2)cc1c(c3)OCO1.Cl NPC229373 Thalrugosidine CHEMBL507858 5321920 UNPD148752 21253 NPC229373 C38H42N2O7 638.3 -0.1863 4.65 5.135 2 1 82.09 11 6 47 1 InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1 NVIHKJYGMWNYEP-VMPREFPWSA-N COc1cc2CCN([C@@H]3c2c(c1O)Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C NPC112380 Theaflavin Digallate [(2R,3R)-2-[1-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,5-trihydroxy-6-oxobenzo[7]annulen-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate CHEMBL434864 467320 UNPD82521 NPC112380 C43H32O20 868.15 -6.1777 3.99 1.428 6 13 351.12 21 8 63 1 InChI=1S/C43H32O20/c44-17-7-23(46)21-12-33(62-42(58)15-3-25(48)36(54)26(49)4-15)40(60-31(21)9-17)14-1-19-20(11-30(53)39(57)35(19)38(56)29(52)2-14)41-34(13-22-24(47)8-18(45)10-32(22)61-41)63-43(59)16-5-27(50)37(55)28(51)6-16/h1-11,33-34,40-41,44-51,53-55,57H,12-13H2,(H,52,56)/t33-,34-,40-,41-/m1/s1 ZEASWHWETFMWCV-ISBUVJFSSA-N Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(=O)c2c(c1)c(cc(c2O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O NPC180756 Thebaine (4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline CHEMBL403893 5324289 UNPD3244 NPC180756 C19H21NO3 311.15 0.01 3.11 1.329 2 0 30.93 5 5 23 0 InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1 FQXXSQDCDRQNQE-VMDGZTHMSA-N COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC NPC119133 Theobromine 3,7-dimethylpurine-2,6-dione CHEMBL1114 5429 UNPD91979 NPC119133 C7H8N4O2 180.06 -0.6264 1.57 -0.432 6 1 70.72 3 2 13 0 InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N Cn1cnc2c1c(O)nc(=O)n2C NPC252603 Theophylline 1,3-dimethyl-7H-purine-2,6-dione CHEMBL190 2153 ZINC000018043251 NPC252603 C7H8N4O2 180.06 -0.967 1.57 -0.864 6 1 69.3 2 2 13 0 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) ZFXYFBGIUFBOJW-UHFFFAOYSA-N Cn1c(=O)n(C)c2c(c1=O)nc[nH]2 NPC150950 Thiamine 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol CHEMBL1547 1130 UNPD90662 NPC150950 C12H17N4OS 265.11 -2.3748 2.12 0.641 4 3 100.59 7 2 18 0 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 JZRWCGZRTZMZEH-UHFFFAOYSA-N OCCc1sc[n+](c1C)Cc1cnc([nH]c1=N)C NPC125076 Thiamine Chloride 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride CHEMBL1588 23423984;6042 NPC125076 C12H17N4OS.ClH 265.11 -2.3748 2.12 0.641 4 3 100.59 7 2 18 0 InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1 MYVIATVLJGTBFV-UHFFFAOYSA-M OCCc1sc[n+](c1C)Cc1cnc([nH]c1=N)C.[Cl-] NPC189436 Thiamine Hydrochloride [5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-yl]azanium;dichloride CHEMBL1200941 517305;46856306;6202 NPC189436 C12H17N4OS.2ClH 265.11 -2.3748 2.12 0.641 4 3 100.59 7 2 18 0 InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1 DPJRMOMPQZCRJU-UHFFFAOYSA-M OCCc1sc[n+](c1C)Cc1cnc([nH]c1=N)C.Cl.[Cl-] NPC51000 Thioguanine 2-amino-3,7-dihydropurine-6-thione CHEMBL727 2723601 NPC51000 C5H5N5S 167.03 -0.4791 1.35 -0.081 5 3 115.72 1 2 11 0 InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) WYWHKKSPHMUBEB-UHFFFAOYSA-N N=c1nc(S)c2c([nH]1)[nH]cn2 NPC162045 Thiourea thiourea CHEMBL260876 2723790 UNPD50688 NPC162045 CH4N2S 76.01 0.5528 1.24 0.067 2 2 88.67 2 0 4 0 InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4) UMGDCJDMYOKAJW-UHFFFAOYSA-N NC(=N)S NPC309367 Thiram dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate CHEMBL120563 5455 24307 NPC309367 C6H12N2S4 239.99 3.1558 1.46 1.548 2 0 121.26 9 0 12 0 InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 KUAZQDVKQLNFPE-UHFFFAOYSA-N CN(C(=S)SSC(=S)N(C)C)C NPC119060 Threo-(7R,8R)-Guaiacylglycerol-B-Coniferyl Aldehyde Ether (E)-3-[4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]prop-2-enal CHEMBL2430311 21582571 UNPD225735 NPC119060 C20H22O7 374.14 -1.5591 2.89 1.355 3 3 105.45 14 2 27 0 InChI=1S/C20H22O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-11,19-20,22-24H,12H2,1-2H3/b4-3+/t19-,20-/m1/s1 LWLOALZBDOVWAE-FMEUAVTJSA-N O=C/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO NPC260397 Threo-Buddlenol B 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol CHEMBL1761831 21627696 32849 NPC260397 C31H36O11 584.23 -2.7716 3.66 1.16 4 5 156.53 22 4 42 1 InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+ LCXGTSCVCJANHX-AATRIKPKSA-N OC/C=C/c1cc2C(CO)C(Oc2c(c1)OC)c1cc(OC)c(c(c1)OC)OC(C(c1ccc(c(c1)OC)O)O)CO NPC143120 Threo-Carolignan E 3-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3-methoxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate CHEMBL3589244 5274622 UNPD195868 NPC143120 C40H42O13 730.26 -1.9657 4.43 5.23 5 4 179.67 28 4 53 2 InChI=1S/C40H42O13/c1-47-33-20-26(7-13-29(33)41)10-17-38(44)51-19-5-6-25-9-16-32(36(22-25)50-4)53-37(40(46)28-12-15-31(43)35(23-28)49-3)24-52-39(45)18-11-27-8-14-30(42)34(21-27)48-2/h7-18,20-23,37,40-43,46H,5-6,19,24H2,1-4H3/b17-10+,18-11+/t37-,40-/m0/s1 CXFBVHGWTGTGBR-QYQWMRSMSA-N COc1cc(CCCOC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O[C@H]([C@H](c1ccc(c(c1)OC)O)O)COC(=O)/C=C/c1ccc(c(c1)OC)O NPC9370 Threo-Guaiacylglycerol 8'-Vanillin Ether 4-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzaldehyde CHEMBL2430313 73350869 UNPD229949 NPC9370 C18H20O7 348.12 -1.9202 2.67 1.083 3 3 105.45 13 2 25 0 InChI=1S/C18H20O7/c1-23-15-8-12(4-5-13(15)21)18(22)17(10-20)25-14-6-3-11(9-19)7-16(14)24-2/h3-9,17-18,20-22H,10H2,1-2H3/t17-,18-/m1/s1 BRWKQWFEHBAUSN-QZTJIDSGSA-N OC[C@H]([C@@H](c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)C=O NPC41706 Threo-Guaiacylglycerol-8-O-4'-Coniferyl Alcohol Ether (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol CHEMBL1689262 14274761 ZINC000003650315 NPC41706 C20H24O7 376.15 -1.7087 2.89 1.178 3 4 108.61 15 2 27 0 InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m1/s1 FYEZJIXULOZDRT-FMEUAVTJSA-N OC/C=C/c1ccc(c(c1)OC)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO NPC472969 Threo-Guaiacylglycerol-8'-Vanillic Acid Ether 4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoic acid CHEMBL3594249 13607390 NPC472969 C18H20O8 364.12 -1.9676 2.56 0.669 4 4 125.68 14 2 26 0 InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23) UDFDXTXZIMXARD-UHFFFAOYSA-N OCC(C(c1ccc(c(c1)OC)O)O)Oc1ccc(cc1OC)C(=O)O NPC83187 Thujone (1S,4R,5R)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one CHEMBL1444078 261491 UNPD106674 26849 NPC83187 C10H16O 152.12 0.5558 2.45 2.434 1 0 17.07 4 2 11 0 InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10+/m1/s1 USMNOWBWPHYOEA-MRTMQBJTSA-N O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C NPC71339 Thymidine 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione CHEMBL52609 5789 UNPD107017 38258 NPC71339 C10H14N2O5 242.09 -1.7707 1.79 -1 7 3 102.59 6 2 17 0 InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 IQFYYKKMVGJFEH-XLPZGREQSA-N OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(nc1=O)O NPC259512 Thymol 5-methyl-2-propan-2-ylphenol CHEMBL29411 6989 ZINC000000967597 34095 NPC259512 C10H14O 150.1 0.7546 2.45 3.556 0 1 20.23 5 1 11 0 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 MGSRCZKZVOBKFT-UHFFFAOYSA-N Cc1ccc(c(c1)O)C(C)C NPC166788 Thymoquinone 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione CHEMBL1672002 10281 UNPD173430 NPC166788 C10H12O2 164.08 1.0183 2.34 1.102 2 0 34.14 4 1 12 0 InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 KEQHJBNSCLWCAE-UHFFFAOYSA-N CC(C1=CC(=O)C(=CC1=O)C)C NPC253123 Thyrsiferol (1S,4S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol CHEMBL2272771 10984902 UNPD154925 NPC253123 C30H53BrO7 604.3 -0.3099 3.88 4.795 7 3 97.61 19 4 38 0 InChI=1S/C30H53BrO7/c1-25(2,33)21-13-17-28(6,36-21)20(32)12-15-27(5,34)22-9-10-23-29(7,37-22)18-14-24(35-23)30(8)16-11-19(31)26(3,4)38-30/h19-24,32-34H,9-18H2,1-8H3/t19-,20+,21-,22-,23-,24-,27+,28-,29+,30+/m1/s1 IFHPYSVGNHWKDY-JXHBSGSUSA-N O[C@H]([C@@]1(C)CC[C@@H](O1)C(O)(C)C)CC[C@@]([C@H]1CC[C@@H]2[C@](O1)(C)CC[C@@H](O2)[C@]1(C)CC[C@H](C(O1)(C)C)Br)(O)C NPC249070 Tiegusanin C CHEMBL563213 44179188 UNPD144133 NPC249070 C30H34O8 522.23 -0.2728 3.88 5.649 2 1 92.68 16 4 38 1 InChI=1S/C30H34O8/c1-16-13-19-14-21(33-3)26(35-5)28(37-7)23(19)24-20(25(31)17(16)2)15-22(34-4)27(36-6)29(24)38-30(32)18-11-9-8-10-12-18/h8-12,14-17,25,31H,13H2,1-7H3/t16-,17-,25-/m1/s1 VQIUJKPVZMSRSS-RYUVBPIJSA-N COc1c(OC)cc2c(c1OC(=O)c1ccccc1)c1c(C[C@H]([C@H]([C@H]2O)C)C)cc(c(c1OC)OC)OC NPC215400 Tiegusanin L CHEMBL564434 44179267 UNPD195135 NPC215400 C31H32O8 532.21 -0.1108 3.99 6.814 2 1 92.68 13 5 39 1 InChI=1S/C31H32O8/c1-17-13-20-14-23-29(38-16-37-23)30(35-4)25(20)26-21(15-22(32)28(34-3)31(26)36-5)27(18(17)2)39-24(33)12-11-19-9-7-6-8-10-19/h6-12,14-15,17-18,27,32H,13,16H2,1-5H3/b12-11+/t17-,18-,27-/m1/s1 ZUSDJUTXFWPDCB-UCZNXJLISA-N COc1c(OC)c(O)cc2c1c1c(C[C@H]([C@H]([C@H]2OC(=O)/C=C/c2ccccc2)C)C)cc2c(c1OC)OCO2 NPC183083 Tigloylgomisin H CHEMBL1093179 5318766 ZINC000014692422 27221 NPC183083 C28H36O8 500.24 1.4737 3.66 3.598 2 1 92.68 18 3 36 0 InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10+/t16-,28-/m0/s1 ZSAUXCVJDYCLRS-QEEHVONISA-N C/C=C(/C(=O)Oc1c(OC)c(OC)cc2c1c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O)\C NPC217708 Tigloylgomisin P CHEMBL253907 5318785 ZINC000015262612 21361 NPC217708 C28H34O9 514.22 0.8512 3.55 3.014 3 1 101.91 16 4 37 0 InChI=1S/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9+/t15-,26+,28+/m0/s1 BKGUPIVDQHHVMV-TWJXSMCESA-N C/C=C(/C(=O)O[C@@H]1c2cc(OC)c(c(c2c2c(C[C@@H]([C@@]1(C)O)C)cc1c(c2OC)OCO1)OC)OC)\C NPC65312 Tiliacorinine CHEMBL2017489 442369 ZINC000028538573 21373 NPC65312 C36H36N2O5 576.26 -0.0827 4.65 5.191 2 1 63.63 7 8 43 1 InChI=1S/C36H36N2O5/c1-37-11-9-22-17-31-32-19-24(22)27(37)15-20-5-7-29(39)25(13-20)26-14-21(6-8-30(26)40-3)16-28-34-23(10-12-38(28)2)18-33(41-4)35(42-31)36(34)43-32/h5-8,13-14,17-19,27-28,39H,9-12,15-16H2,1-4H3/t27-,28-/m0/s1 DQIJJKSVYLLDQW-NSOVKSMOSA-N COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN([C@H](c4cc1O2)Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C)C NPC95090 Tilianine 5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one CHEMBL487018 5321954 ZINC000033834009 39746 NPC95090 C22H22O10 446.12 -3.2229 2.78 0.978 6 5 155.14 11 4 32 0 InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 NLZCOTZRUWYPTP-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC19240 Tiliroside [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate CHEMBL266564 5320686 ZINC000017654711 39960 NPC19240 C30H26O13 594.14 -4.1618 3.33 2.457 8 7 212.67 15 5 43 1 InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1 DVGGLGXQSFURLP-VWMSDXGPSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O NPC141769 Timosaponin Aiii CHEMBL504012 15953793 UNPD115468 32726 NPC141769 C39H64O13 740.43 -3.153 4.32 4.661 13 7 196.99 17 8 52 2 InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 MMTWXUQMLQGAPC-YXOKLLKRSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC211230 Tingenin B (6aS,6bS,8aR,9S,11R,12aS,14aR)-3,9-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione CHEMBL402975 73147 ZINC000005823171 33573 NPC211230 C28H36O4 436.26 1.4807 4.1 6.191 4 2 74.6 8 5 32 1 InChI=1S/C28H36O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h7-8,14-15,21,24,31-32H,9-13H2,1-6H3/t15-,21-,24-,25+,26-,27-,28+/m1/s1 QIRUFAFQGKOTKA-ZRWKYKNNSA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C NPC287063 Tingenone (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-2,10-dione CHEMBL432519 101520 ZINC000005760627 NPC287063 C28H36O3 420.27 2.1329 4.21 7.159 3 1 54.37 7 5 31 1 InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27-,28+/m1/s1 WSTYNZDAOAEEKG-GWJSGULQSA-N C[C@@H]1C[C@@H]2[C@@](CC1=O)(C)CC[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C NPC162071 Tirotundin CHEMBL464453 9975297 ZINC000040393738 NPC162071 C19H28O6 352.19 0.8295 2.89 2.245 6 1 82.06 8 3 25 0 InChI=1S/C19H28O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h10-11,13-15,22H,4,6-9H2,1-3,5H3/t11-,13+,14+,15-,18-,19+/m0/s1 VKWNXJLVNFOOOS-QNIDSSLUSA-N O=C(C(C)C)O[C@@H]1C[C@]2(C)CC[C@@](O2)([C@H](C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)O NPC224076 Tocladesine (4aR,6R,7R,7aS)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol CHEMBL2107085 100299 NPC224076 C10H11ClN5O6P 363.01 -1.3063 1.13 -2.362 11 3 164.65 5 4 23 1 InChI=1S/C10H11ClN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 CLLFEJLEDNXZNR-UUOKFMHZSA-N O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1c(Cl)nc2c1ncnc2N NPC471825 Toddacoumalone (2R,4S)-2-[(E)-2-(5,7-dimethoxy-2-oxochromen-8-yl)ethenyl]-6-methyl-4-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyrano[3,2-c]quinolin-5-one CHEMBL3235992 90655368 NPC471825 C30H29NO6 499.2 1.5001 3.99 5.741 4 0 74.3 10 5 37 1 InChI=1S/C30H29NO6/c1-17(2)14-18-15-19(36-29-20-8-6-7-9-23(20)31(3)30(33)27(18)29)10-11-21-24(34-4)16-25(35-5)22-12-13-26(32)37-28(21)22/h6-14,16,18-19H,15H2,1-5H3/b11-10+/t18-,19+/m1/s1 MBVIZLALYQOVGW-ONNQBUSKSA-N COc1cc(OC)c2c(c1/C=C/[C@H]1C[C@@H](C=C(C)C)c3c(O1)c1ccccc1n(c3=O)C)oc(=O)cc2 NPC189773 Toddacoumaquinone 8-(5,7-dimethoxy-2-oxochromen-8-yl)-2-methoxy-6-methylnaphthalene-1,4-dione CHEMBL3236000 10046907 ZINC000014767807 NPC189773 C23H18O7 406.11 0.1433 3.22 3.298 4 0 88.13 8 4 30 0 InChI=1S/C23H18O7/c1-11-7-13-15(24)9-18(29-4)22(26)20(13)14(8-11)21-17(28-3)10-16(27-2)12-5-6-19(25)30-23(12)21/h5-10H,1-4H3 SQTLGMZYHSFVGI-UHFFFAOYSA-N COC1=CC(=O)c2c(C1=O)c(cc(c2)C)c1c(OC)cc(c2c1oc(=O)cc2)OC NPC201667 Toddaculin 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one CHEMBL3235996 5321960 ZINC000014767810 21402 NPC201667 C16H18O4 274.12 2.0438 2.78 3.077 1 0 44.76 8 2 20 0 InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h5,7-9H,6H2,1-4H3 KRQHZFHWEAJPNO-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c(c1CC=C(C)C)OC NPC471824 Toddalin B [(2S)-1-(5,7-dimethoxy-2-oxochromen-6-yl)-3-hydroxy-3-methylbutan-2-yl] (E)-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate CHEMBL3235991 90655367 NPC471824 C32H38O10 582.25 1.8957 3.88 4.227 4 2 129.98 23 3 42 1 InChI=1S/C32H38O10/c1-18(2)9-10-20-24(37-5)16-23(33)19(30(20)39-7)11-13-29(35)42-27(32(3,4)36)15-22-25(38-6)17-26-21(31(22)40-8)12-14-28(34)41-26/h9,11-14,16-17,27,33,36H,10,15H2,1-8H3/b13-11+/t27-/m0/s1 KDIPEMZSOZWDHL-OTQLOIIPSA-N COc1cc2oc(=O)ccc2c(c1C[C@@H](C(O)(C)C)OC(=O)/C=C/c1c(O)cc(c(c1OC)CC=C(C)C)OC)OC NPC277704 Toluene toluene CHEMBL9113 1140 ZINC000000967534 24537 NPC277704 C7H8 92.06 0.642 2.23 4.385 0 0 0 1 1 7 0 InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 YXFVVABEGXRONW-UHFFFAOYSA-N Cc1ccccc1 NPC259733 Tomentic Acid (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL239077 73193 ZINC000043574732 NPC259733 C30H48O5 488.35 0.822 4.21 5.966 5 4 97.99 12 5 35 1 InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,23+,26+,27-,28-,29-,30+/m1/s1 OXVUXGFZHDKYLS-BLIWDXROSA-N O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@H](C)CC1)C(=O)O)C NPC138408 Tomentosin (3aR,7S,8aR)-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one CHEMBL1164483 155173 ZINC000004098195 NPC138408 C15H20O3 248.14 0.6312 2.78 1.717 3 0 43.37 5 2 18 0 InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1 AVFIYMSJDDGDBQ-CUOATXAZSA-N CC(=O)CCC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C NPC239716 Toonaciliatavarin A (5R,8R,9R,10S,11R,13S,17S)-11-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione CHEMBL2035081 57409757 UNPD214295 NPC239716 C30H44O6 500.31 0.569 4.1 2.185 6 3 104.06 12 5 36 0 InChI=1S/C30H44O6/c1-26(2)21-13-23(34)30(7)20-9-8-17(16-12-18(31)25(36-15-16)27(3,4)35)29(20,6)14-19(32)24(30)28(21,5)11-10-22(26)33/h9-11,16-19,21,24-25,31-32,35H,8,12-15H2,1-7H3/t16-,17+,18-,19-,21+,24-,25-,28+,29+,30-/m1/s1 OVKILCOBTQTDJC-IPDYAFNSSA-N O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2([C@H]1[C@@]1(C)C=CC(=O)C([C@@H]1CC2=O)(C)C)C)[C@H]1CO[C@H]([C@@H](C1)O)C(O)(C)C NPC41405 Toonaciliatavarin B [(5R,7R,8R,9R,10S,11R,13S,17S)-11-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate CHEMBL2035082 57409758 UNPD228998 NPC41405 C32H48O7 544.34 0.922 4.21 2.715 7 3 113.29 15 5 39 0 InChI=1S/C32H48O7/c1-17(33)39-25-14-23-28(2,3)24(36)11-12-30(23,6)26-21(35)15-31(7)19(9-10-22(31)32(25,26)8)18-13-20(34)27(38-16-18)29(4,5)37/h10-12,18-21,23,25-27,34-35,37H,9,13-16H2,1-8H3/t18-,19+,20-,21-,23+,25-,26-,27-,30+,31+,32-/m1/s1 SYXDKQWRJLIHHO-QGJRNOJXSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)C[C@H]3O)[C@H]1CO[C@H]([C@@H](C1)O)C(O)(C)C)(C)C=CC(=O)C2(C)C NPC234042 Toonaciliatavarin C [(5R,7R,8R,9R,10S,11R,13S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-11-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate CHEMBL2035083 57409759 UNPD220559 NPC234042 C32H48O7 544.34 0.922 4.21 2.715 7 3 113.29 14 5 39 0 InChI=1S/C32H48O7/c1-17(33)39-25-14-23-28(2,3)24(36)11-12-30(23,6)26-21(35)15-31(7)19(9-10-22(31)32(25,26)8)18-13-20(34)27(37)29(4,5)38-16-18/h10-12,18-21,23,25-27,34-35,37H,9,13-16H2,1-8H3/t18-,19+,20-,21-,23+,25-,26-,27+,30+,31+,32-/m1/s1 ODLHWFCGPYVKIR-QXTNUUNFSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)C[C@H]3O)[C@H]1COC([C@H]([C@@H](C1)O)O)(C)C)(C)C=CC(=O)C2(C)C NPC210268 Toonaciliatavarin D (3S,4R,6S)-6-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,2-dimethyloxepane-3,4-diol CHEMBL2035084 70688076 UNPD216354 NPC210268 C30H50O4 474.37 1.0487 4.32 7.258 4 3 69.92 11 5 34 1 InChI=1S/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(33)27(3,4)34-17-18/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,24+,25+,28-,29+,30-/m1/s1 NIFGYDXBCZOSPH-ZXKQILIMSA-N O[C@@H]1C[C@H](COC([C@H]1O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C NPC470417 Toonaciliatavarin E (5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R,3R,4R,5S)-3,4,6-trihydroxy-5,6-dimethylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL2035085 70696412 NPC470417 C31H52O4 488.39 1.6179 4.43 6.633 4 3 77.76 17 4 35 1 InChI=1S/C31H52O4/c1-18(25(33)26(34)19(2)28(5,6)35)20-12-16-31(9)22-10-11-23-27(3,4)24(32)14-15-29(23,7)21(22)13-17-30(20,31)8/h10,18-21,23,25-26,33-35H,11-17H2,1-9H3/t18-,19+,20+,21+,23+,25-,26-,29-,30+,31-/m1/s1 JPEPAMACPMHGCE-ZKEHMZMFSA-N O[C@H]([C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C)[C@@H]([C@@H](C(O)(C)C)C)O NPC470418 Toonaciliatavarin F CHEMBL2035086 57409855 NPC470418 C26H30O6 438.2 1.4432 3.66 1.695 6 1 93.2 7 6 32 0 InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)8-7-17(22)27)6-9-24(4)14(11-19-26(24,25)32-19)13-10-20(29)31-21(13)30/h6-8,10,14,16,19,21,30H,9,11-12H2,1-5H3/t14-,16-,19+,21?,23+,24-,25-,26+/m0/s1 SDYQIAAYGZKFQX-HOEPTORSSA-N O=C1OC(C(=C1)[C@@H]1C[C@@H]2[C@]3([C@@]1(C)CC=C1[C@@]3(C)C(=O)C[C@@H]3[C@]1(C)C=CC(=O)C3(C)C)O2)O NPC470419 Toonaciliatavarin G CHEMBL2035087 57409856 NPC470419 C26H30O6 438.2 1.5499 3.66 2.025 6 1 93.2 7 6 32 0 InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)8-7-17(22)27)6-9-24(4)14(11-19-26(24,25)32-19)13-10-20(29)31-21(13)30/h6-8,10,14,16,19-20,29H,9,11-12H2,1-5H3/t14-,16-,19+,20?,23+,24-,25-,26+/m0/s1 GSUXKPGCHBNUHU-OYQHXKRISA-N OC1OC(=O)C(=C1)[C@@H]1C[C@@H]2[C@]3([C@@]1(C)CC=C1[C@@]3(C)C(=O)C[C@@H]3[C@]1(C)C=CC(=O)C3(C)C)O2 NPC470420 Toonaciliatavarin H methyl 2-[(1R,2S)-2-[(1aR,3R,3aR,4R,5S,6R,7aS)-4-acetyl-5-acetyloxy-3a-methyl-7-methylidene-3-(5-oxo-2H-furan-4-yl)-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate CHEMBL2035088 70690098 NPC470420 C31H38O9 554.25 1.1498 3.88 0.986 9 0 125.57 15 5 40 0 InChI=1S/C31H38O9/c1-15-24(29(6)11-9-21(34)28(4,5)20(29)14-23(35)37-8)26(39-17(3)33)25(16(2)32)30(7)19(13-22-31(15,30)40-22)18-10-12-38-27(18)36/h9-11,19-20,22,24-26H,1,12-14H2,2-8H3/t19-,20-,22+,24+,25-,26-,29-,30+,31+/m0/s1 NJMQSWDERSCDJA-RHCFEWRHSA-N COC(=O)C[C@@H]1[C@](C)(C=CC(=O)C1(C)C)[C@H]1[C@H](OC(=O)C)[C@H](C(=O)C)[C@@]2([C@]3(C1=C)O[C@@H]3C[C@H]2C1=CCOC1=O)C NPC470376 Toosendanic Acid A 2-[(3S,5R,9R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid CHEMBL2021468 70693906 NPC470376 C30H48O4 472.36 2.5856 4.32 6.992 4 3 77.76 15 4 34 1 InChI=1S/C30H48O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-25,31-32H,8,10,12-17H2,1-7H3,(H,33,34)/t19?,20-,22-,23-,24-,25+,28+,29-,30+/m0/s1 IOPZFWUTZDYRHQ-AVPNMRHASA-N CC(=CCCC([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(=O)O)C NPC470375 Toosendanic Acid B 2-[(3R,5R,9R,10R,13S,14S,16S,17S)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid CHEMBL2021462 70696018 NPC470375 C30H48O4 472.36 2.5856 4.32 6.992 4 3 77.76 15 4 34 1 InChI=1S/C30H48O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,19-20,22-25,31-32H,8,10,12-17H2,1-7H3,(H,33,34)/t19?,20-,22-,23-,24+,25+,28+,29-,30+/m0/s1 IOPZFWUTZDYRHQ-QESNHDJJSA-N CC(=CCCC([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C(=O)O)C NPC171441 Toosendanone A (5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-17-[(1R,2R,3R)-2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CHEMBL564025 45269662 UNPD1547 NPC171441 C30H48O4 472.36 0.9945 4.32 5.52 4 3 77.76 12 5 34 1 InChI=1S/C30H48O4/c1-26(2)22-11-10-19-18(28(22,5)14-13-23(26)32)12-15-29(6)24(21(31)16-30(19,29)7)17-8-9-20(25(17)33)27(3,4)34/h10,17-18,20-22,24-25,31,33-34H,8-9,11-16H2,1-7H3/t17-,18+,20-,21+,22+,24-,25-,28-,29+,30-/m1/s1 BSMCVIBCNBLFGX-HFEIMIOLSA-N O[C@H]1C[C@]2([C@@]([C@@H]1[C@H]1CC[C@H]([C@@H]1O)C(O)(C)C)(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C NPC306488 Topazolin 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL3810179 5481965 ZINC000014762757 21435 NPC306488 C21H20O6 368.13 -0.399 3.11 3.277 2 3 96.22 10 3 27 0 InChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16-17(18(14)24)19(25)21(26-3)20(27-16)12-5-7-13(22)8-6-12/h4-8,10,22-24H,9H2,1-3H3 VVXGFIWLFZMBCJ-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)c1ccc(cc1)O NPC63105 Toralactone-9-O-Gentiobioside 10-hydroxy-7-methoxy-3-methyl-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one CHEMBL3634701 5317701 UNPD157019 NPC63105 C27H32O15 596.17 -4.0968 2.78 -0.545 12 8 234.29 17 5 42 2 InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3/t14-,15-,18-,19-,21+,22+,23-,24-,26-,27-/m1/s1 GBGJNKYTLIUCMX-YUMVGKRXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(OC)cc4c3c(O)c3c(c4)cc(oc3=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC259788 Tormentic Acid Methyl Ester methyl (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate CHEMBL600614 14314585 ZINC000028537435 NPC259788 C31H50O5 502.37 1.073 4.32 6.287 5 3 86.99 13 5 36 1 InChI=1S/C31H50O5/c1-18-11-14-31(25(34)36-8)16-15-28(5)19(23(31)30(18,7)35)9-10-22-27(4)17-20(32)24(33)26(2,3)21(27)12-13-29(22,28)6/h9,18,20-24,32-33,35H,10-17H2,1-8H3/t18-,20-,21+,22-,23-,24+,27+,28-,29-,30-,31+/m1/s1 RQWXHGLRDYGNGZ-BPKREVGBSA-N COC(=O)[C@@]12CC[C@H]([C@@]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)(C)O)C NPC141782 Totarol (4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol CHEMBL487602 92783 ZINC000001872131 NPC141782 C20H30O 286.23 1.3229 3.55 8.211 0 1 20.23 7 3 21 1 InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1 ZRVDANDJSTYELM-FXAWDEMLSA-N CC(c1c(O)ccc2c1CC[C@@H]1[C@]2(C)CCCC1(C)C)C NPC205265 Toxyloxanthone C 4,8,9-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one CHEMBL459022 5495919 21472 NPC205265 C18H16O6 328.09 -1.0378 2.78 1.588 1 3 96.22 6 4 24 0 InChI=1S/C18H16O6/c1-7-18(2,3)13-11(23-7)6-10-12(16(13)22)14(20)8-4-5-9(19)15(21)17(8)24-10/h4-7,19,21-22H,1-3H3 UMGNGSNVYJDUQS-UHFFFAOYSA-N CC1Oc2c(C1(C)C)c(O)c1c(c2)oc2c(c1=O)ccc(c2O)O NPC476440 Tpck N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]-4-methylbenzenesulfonamide CHEMBL60718 439647 NPC476440 C17H18ClNO3S 351.07 -0.1105 2.67 5.479 4 1 71.62 9 2 23 1 InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1 MQUQNUAYKLCRME-INIZCTEOSA-N ClCC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1 NPC98809 Trans-(7R,8R)-3-Methoxy-1'-Carboxy-4',7-Epoxy-8,3'-Oxyneolignan-4,9-Diol (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid CHEMBL3088130 72947031 UNPD227954 NPC98809 C17H16O7 332.09 -1.6096 2.56 1.168 3 3 105.45 8 3 24 0 InChI=1S/C17H16O7/c1-22-13-6-9(2-4-11(13)19)16-15(8-18)23-14-7-10(17(20)21)3-5-12(14)24-16/h2-7,15-16,18-19H,8H2,1H3,(H,20,21)/t15-,16-/m1/s1 MKLYIYQQEIPMNR-HZPDHXFCSA-N OC[C@H]1Oc2cc(ccc2O[C@@H]1c1ccc(c(c1)OC)O)C(=O)O NPC52464 Trans-Asarone 1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene CHEMBL333306 636822 UNPD125270 40864 NPC52464 C12H16O3 208.11 0.7519 2.45 2.669 0 0 27.69 8 1 15 0 InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5+ RKFAZBXYICVSKP-AATRIKPKSA-N C/C=C/c1cc(OC)c(cc1OC)OC NPC11727 Trans-E-Viniferin 5-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol CHEMBL498439 5315233 ZINC000005722187 NPC11727 C28H22O6 454.14 -2.1691 3.88 5.364 0 5 110.38 9 5 34 1 InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1+/t27-,28+/m0/s1 FQWLMRXWKZGLFI-BQYFGGCBSA-N Oc1ccc(cc1)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O NPC122009 Trans-N-Caffeoyltyramine (E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide CHEMBL206646 9994897 ZINC000013515185 39678 NPC122009 C17H17NO4 299.12 -1.0584 2.78 3.019 2 4 93.28 9 2 22 0 InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+ VSHUQLRHTJOKTA-XBXARRHUSA-N OC(=NCCc1ccc(cc1)O)/C=C/c1ccc(c(c1)O)O NPC14600 Trans-N-Feruloyloctopamine (E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide CHEMBL2036084 70681748 29582 NPC14600 C18H19NO5 329.13 -1.4162 2.78 2.079 3 4 102.51 11 2 24 0 InChI=1S/C18H19NO5/c1-24-17-8-2-12(10-15(17)21)3-9-18(23)19-11-16(22)13-4-6-14(20)7-5-13/h2-10,16,20-22H,11H2,1H3,(H,19,23)/b9-3+ YMUNILWOTSCYLI-YCRREMRBSA-N COc1ccc(cc1O)/C=C/C(=NCC(c1ccc(cc1)O)O)O NPC52029 Trans-N-Isoferuloyltyramine (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide CHEMBL2337116 11289949 UNPD191503 NPC52029 C18H19NO4 313.13 -0.6499 2.89 3.109 2 3 82.28 10 2 23 0 InChI=1S/C18H19NO4/c1-23-17-8-4-14(12-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/b9-5+ YVJONNCAHSDDLZ-WEVVVXLNSA-N COc1ccc(cc1O)/C=C/C(=NCCc1ccc(cc1)O)O NPC26960 Trans-Phytol (E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol CHEMBL1644111 5280435 ZINC000003861087 NPC26960 C20H40O 296.31 1.7816 3.55 8.949 1 1 20.23 19 0 21 2 InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1 BOTWFXYSPFMFNR-PYDDKJGSSA-N OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C NPC194562 Transtorine 4-oxo-1H-quinoline-2-carboxylic acid CHEMBL299155 3845 UNPD34289 38168 NPC194562 C10H7NO3 189.04 -1.0097 2.12 1.677 4 2 66.4 2 2 14 0 InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) HCZHHEIFKROPDY-UHFFFAOYSA-N OC(=O)c1cc(=O)c2c([nH]1)cccc2 NPC281883 Triacetin 2,3-diacetyloxypropyl acetate CHEMBL1489254 5541 UNPD61246 NPC281883 C9H14O6 218.08 -0.2708 1.79 0.34 6 0 78.9 11 0 15 0 InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 URAYPUMNDPQOKB-UHFFFAOYSA-N CC(=O)OC(COC(=O)C)COC(=O)C NPC77249 Triacontane triacontane CHEMBL1482375 12535 ZINC000006920422 21521 NPC77249 C30H62 422.49 -7.9614 4.76 17.41 0 0 0 29 0 30 2 InChI=1S/C30H62/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3 JXTPJDDICSTXJX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC NPC120097 Tributyl Phosphate tributyl phosphate CHEMBL1371096 31357 35511 NPC120097 C12H27O4P 266.16 -1.638 2.23 3.36 4 0 54.57 15 0 17 1 InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3 STCOOQWBFONSKY-UHFFFAOYSA-N CCCCOP(=O)(OCCCC)OCCCC NPC175013 Tricetin 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one CHEMBL247484 5281701 UNPD168469 NPC175013 C15H10O7 302.04 -2.8051 2.34 0.499 1 5 127.45 6 3 22 0 InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H ARSRJFRKVXALTF-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(c(c1)O)O NPC120464 Tricin 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one CHEMBL454320 5281702 ZINC000005998961 40933 NPC120464 C17H14O7 330.07 -1.9881 2.56 0.679 1 3 105.45 8 3 24 0 InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3 HRGUSFBJBOKSML-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O NPC205213 Triclosan 5-chloro-2-(2,4-dichlorophenoxy)phenol CHEMBL849 5564 43380 NPC205213 C12H7Cl3O2 287.95 1.6185 2.23 4.009 0 1 29.46 6 2 17 0 InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H XEFQLINVKFYRCS-UHFFFAOYSA-N Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl NPC473417 Trifluoperazine 10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine CHEMBL422 5566 NPC473417 C21H24F3N3S 407.16 1.6122 3 5.118 3 0 35.02 9 4 28 1 InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3 ZEWQUBUPAILYHI-UHFFFAOYSA-N CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F NPC319404 Trigohownin A CHEMBL1784743 53356317 NPC319404 C40H46O13 734.29 -1.0094 4.43 6.344 13 2 173.35 20 4 53 3 InChI=1S/C40H46O13/c1-20(2)37(46)31-22(4)38-28-19-21(3)30(47-23(5)41)39(28,49-25(7)43)35(45)36(8,52-34(44)26-15-11-9-12-16-26)32(48-24(6)42)29(38)33(37)51-40(50-31,53-38)27-17-13-10-14-18-27/h9-18,21-22,28-33,35,45-46H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,35+,36+,37-,38-,39+,40?/m0/s1 CMGMKUFDWUSAQX-BJKYFUTKSA-N CC(=O)O[C@H]1[C@H]2[C@H]3OC4(O[C@@]2([C@@H]([C@@H]([C@@]3(O)C(=C)C)O4)C)[C@H]2[C@@]([C@@H]([C@]1(C)OC(=O)c1ccccc1)O)(OC(=O)C)[C@H]([C@H](C2)C)OC(=O)C)c1ccccc1 NPC323001 Trigohownin D CHEMBL1784744 53262784 NPC323001 C42H48O14 776.3 -0.6303 4.54 7.084 14 1 179.42 22 7 56 3 InChI=1S/C42H48O14/c1-21(2)39-33(50-25(6)44)23(4)40-30-20-22(3)32(49-24(5)43)41(30,54-36(47)28-16-12-10-13-17-28)37(52-27(8)46)38(9,48)34(51-26(7)45)31(40)35(39)53-42(55-39,56-40)29-18-14-11-15-19-29/h10-19,22-23,30-35,37,48H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,37+,38+,39-,40-,41+,42?/m0/s1 SXKWHGICTJDZFH-ZZWHEEIISA-N CC(=O)O[C@H]1[C@@H]2[C@@]3(OC4(O[C@H]2[C@]([C@H]([C@H]3C)OC(=O)C)(O4)C(=C)C)c2ccccc2)[C@H]2[C@@]([C@@H]([C@]1(C)O)OC(=O)C)(OC(=O)c1ccccc1)[C@H]([C@H](C2)C)OC(=O)C NPC230085 Trigonelline 1-methylpyridin-1-ium-3-carboxylate CHEMBL350675 5570 UNPD54078 NPC230085 C7H7NO2 137.05 -2.2592 1.9 0.283 2 0 44.01 3 1 10 0 InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N C[n+]1cccc(c1)C(=O)[O-] NPC235685 Trigonostemine A 1H-indol-3-yl-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone CHEMBL1957108 57345601 UNPD206594 NPC235685 C21H15N3O2 341.12 -1.1564 3.22 4.331 4 2 70.77 4 5 26 0 InChI=1S/C21H15N3O2/c1-26-12-6-7-14-15-8-9-22-20(19(15)24-18(14)10-12)21(25)16-11-23-17-5-3-2-4-13(16)17/h2-11,23-24H,1H3 PGGWEUVCQQRYQR-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2ccnc1C(=O)c1c[nH]c2c1cccc2 NPC101350 Trigonostemine B (6-methoxy-1H-indol-3-yl)-(7-methoxy-9H-pyrido[3,4-b]indol-1-yl)methanone CHEMBL1957109 57345602 UNPD206595 NPC101350 C22H17N3O3 371.13 -1.2082 3.22 3.676 4 2 80 6 5 28 0 InChI=1S/C22H17N3O3/c1-27-12-4-6-15-17(11-24-18(15)9-12)22(26)21-20-16(7-8-23-21)14-5-3-13(28-2)10-19(14)25-20/h3-11,24-25H,1-2H3 WPMVYZFRMATFJA-UHFFFAOYSA-N COc1ccc2c(c1)[nH]cc2C(=O)c1nccc2c1[nH]c1c2ccc(c1)OC NPC91868 Trigonostemine C CHEMBL1957110 UNPD206597 NPC91868 C21H15N3O3 357.11 -1.6167 3.11 4.297 4 3 91 5 5 27 0 InChI=1S/C21H15N3O3/c1-27-11-6-7-12-13-8-9-22-19(18(13)23-16(12)10-11)20(25)17-14-4-2-3-5-15(14)24-21(17)26/h2-10,23-24,26H,1H3 KXSXMTWFKGXALP-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2ccnc1C(=O)c1c(O)[nH]c2c1cccc2 NPC63971 Trigonostemine D CHEMBL1957111 UNPD206596 NPC63971 C21H15N3O3 357.11 -1.6167 3.11 4.297 4 3 91 5 5 27 0 InChI=1S/C21H15N3O3/c1-27-11-6-7-14-16(10-11)24-21(26)17(14)20(25)19-18-13(8-9-22-19)12-4-2-3-5-15(12)23-18/h2-10,23-24,26H,1H3 KTOHBGJWOKYCIT-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c(c2C(=O)c1nccc2c1[nH]c1c2cccc1)O NPC193267 Trigonostemine E 7-methoxy-1-quinolin-4-yl-2,9-dihydropyrido[3,4-b]indol-3-one CHEMBL1957112 57391301 UNPD206592 NPC193267 C21H15N3O2 341.12 -0.9325 3.22 3.934 3 2 71.03 4 5 26 0 InChI=1S/C21H15N3O2/c1-26-12-6-7-14-16-11-19(25)24-20(21(16)23-18(14)10-12)15-8-9-22-17-5-3-2-4-13(15)17/h2-11,23H,1H3,(H,24,25) YDXLVLLGEJJBBH-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2cc(nc1c1ccnc2c1cccc2)O NPC290601 Trigonostemone 3,6,9-trimethoxy-1,1,7-trimethylphenanthren-2-one CHEMBL1078766 14731300 UNPD66593 NPC290601 C20H22O4 326.15 1.158 3.22 3.199 2 0 44.76 9 3 24 0 InChI=1S/C20H22O4/c1-11-7-14-12(8-16(11)22-4)13-9-18(24-6)19(21)20(2,3)15(13)10-17(14)23-5/h7-10H,1-6H3 SVSYTLDPFSIEJY-UHFFFAOYSA-N COC1=Cc2c3cc(OC)c(cc3c(cc2C(C1=O)(C)C)OC)C NPC167860 Trigonostemonine C 7-methoxy-1-quinolin-4-yl-9H-pyrido[3,4-b]indole CHEMBL1957104 49800816 UNPD199704 NPC167860 C21H15N3O 325.12 -0.4722 3.33 4.397 3 1 50.8 3 5 25 0 InChI=1S/C21H15N3O/c1-25-13-6-7-15-17-9-11-23-20(21(17)24-19(15)12-13)16-8-10-22-18-5-3-2-4-14(16)18/h2-12,24H,1H3 XXGIAGKWTXSGQY-UHFFFAOYSA-N COc1ccc2c(c1)[nH]c1c2ccnc1c1ccnc2c1cccc2 NPC19464 Trigowiin A CHEMBL2208234 71456088 UNPD216836 NPC19464 C34H50O9 602.35 -3.5561 4.21 5.461 9 3 147.43 24 4 43 2 InChI=1S/C34H50O9/c1-7-8-9-10-11-12-13-14-15-16-25(37)42-30-21(3)33(41)24-17-20(2)29(39)32(24,40)18-23(19-35)27(38)26(33)28-31(5,6)34(28,30)43-22(4)36/h17-18,21,24,26,28,30,35,40-41H,7-16,19H2,1-6H3/t21-,24-,26+,28-,30-,32-,33+,34-/m1/s1 KWBZHXARNUSVGU-SNDKCSAGSA-N CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)C)C3(C)C)C(=O)C(=C[C@]1([C@H]2C=C(C1=O)C)O)CO NPC322420 Trigoxyphin A CHEMBL1172562 46872584 NPC322420 C34H34O9 586.22 2.2725 4.21 1.575 9 2 124.05 11 8 43 0 InChI=1S/C34H34O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-16,19,22-23,25-27,29,37-38H,1H2,2-5H3/t19-,22-,23+,25+,26+,27-,29-,30+,31-,32+,33+,34?/m1/s1 XVFFINDRMYVYJL-PULFBTHPSA-N O=C(c1ccccc1)O[C@H]1[C@@H](C)[C@@]23OC4(O[C@]1(C(=C)C)[C@@H]([C@@H]2[C@@H]1O[C@@]1([C@H]([C@]1([C@H]3C=C(C1=O)C)O)O)C)O4)c1ccccc1 NPC54925 Trilinolein 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate CHEMBL3343985 5322095 UNPD69195 NPC54925 C57H98O6 878.74 -2.4266 7.07 24.175 6 0 78.9 53 0 63 2 InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27- HBOQXIRUPVQLKX-BBWANDEASA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC NPC239584 Trilobine CHEMBL500324 169007 UNPD92535 NPC239584 C35H34N2O5 562.25 -0.3124 4.54 5.839 2 1 61.42 5 7 42 1 InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1 XZAXGQMTBGFTFE-SVBPBHIXSA-N COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3c1c1Oc4cc5[C@H](C2)N(C)CCc5cc4Oc1c(c3)OC NPC313918 Trimethyl(2-Phenoxyethyl)Azanium trimethyl(2-phenoxyethyl)azanium CHEMBL209891 9725 NPC313918 C11H18NO 180.14 -1.2679 2.45 2.225 0 0 9.23 7 1 13 0 InChI=1S/C11H18NO/c1-12(2,3)9-10-13-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1 VCXBSHBJVUIQHJ-UHFFFAOYSA-N C[N+](CCOc1ccccc1)(C)C NPC246534 Trimethylammonium N,N-dimethylmethanamine CHEMBL439723 1146 UNPD179586 NPC246534 C3H9N 59.07 0.3201 1.68 0.063 1 0 3.24 3 0 4 0 InChI=1S/C3H9N/c1-4(2)3/h1-3H3 GETQZCLCWQTVFV-UHFFFAOYSA-N CN(C)C NPC101294 Trimethylapigenin 5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one CHEMBL1087720 79730 UNPD121764 NPC101294 C18H16O5 312.1 -0.659 2.89 3.124 1 0 53.99 7 3 23 0 InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3 ZXJJBDHPUHUUHD-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2OC)OC NPC474993 Trimethylfremontin 3-[4,5-dimethoxy-2-(2-methylbut-3-en-2-yl)phenyl]-5-hydroxy-7-methoxychromen-4-one CHEMBL491345 11589323 NPC474993 C23H24O6 396.16 0.3393 3.33 4.117 1 1 74.22 12 3 29 0 InChI=1S/C23H24O6/c1-7-23(2,3)16-11-19(28-6)18(27-5)10-14(16)15-12-29-20-9-13(26-4)8-17(24)21(20)22(15)25/h7-12,24H,1H2,2-6H3 JVBWQMXKHDHBIZ-UHFFFAOYSA-N COc1cc(O)c2c(c1)occ(c2=O)c1cc(OC)c(cc1C(C=C)(C)C)OC NPC262635 Trioxsalen 2,5,9-trimethylfuro[3,2-g]chromen-7-one CHEMBL1475 5585 ZINC000000002226 NPC262635 C14H12O3 228.08 1.6438 2.67 2.805 1 0 39.44 3 3 17 0 InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 FMHHVULEAZTJMA-UHFFFAOYSA-N Cc1cc2c(o1)c(C)c1c(c2)c(C)cc(=O)o1 NPC215419 Triptobenzene N (1S,4aS,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione CHEMBL444235 21672229 UNPD92263 21979 NPC215419 C20H26O3 314.19 0.1421 3.33 4.495 3 1 54.37 7 3 23 0 InChI=1S/C20H26O3/c1-12(2)13-5-6-15-14(9-13)16(22)10-17-19(15,3)8-7-18(23)20(17,4)11-21/h5-6,9,12,17,21H,7-8,10-11H2,1-4H3/t17-,19-,20-/m1/s1 AILBGNUDAQUSML-MISYRCLQSA-N OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(C)C)C NPC230387 Triptocalline A (2R,4S,4aR,6aS,6aR,6bS,11S,12aS,14aS,14bS)-4,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione CHEMBL452498 44559634 ZINC000040378969 21980 NPC230387 C28H42O4 442.31 0.8327 4.1 6.397 4 2 74.6 8 5 32 1 InChI=1S/C28H42O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h15,18-21,24,29,32H,7-14H2,1-6H3/t15-,18-,19+,20+,21-,24-,25+,26-,27-,28+/m1/s1 UUGCGHAFZPEHIC-OIOGIDCRSA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CCC1=C(C(=O)[C@H](C[C@@H]21)O)C)C)C NPC299590 Triptolide CHEMBL463763 107985 ZINC000008234271 NPC299590 C20H24O6 360.16 -0.8872 3 -0.007 6 1 84.12 5 7 26 0 InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 DFBIRQPKNDILPW-CIVMWXNOSA-N O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(C)C)O2)C NPC33360 Triptonide CHEMBL205190 65411 ZINC000008214966 NPC33360 C20H22O6 358.14 -0.6403 3 -0.498 6 0 80.96 4 7 26 0 InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1 SWOVVKGLGOOUKI-ZHGGVEMFSA-N O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1(C3=O)C(C)C)O2)C NPC469748 Triptonine B CHEMBL1169612 49798766 NPC469748 C44H53NO22 947.31 -2.4957 3.77 0.091 23 2 316.35 22 6 67 2 InChI=1S/C44H53NO22/c1-18-10-11-27(50)25(14-28(51)58-9)38(54)60-17-43-35(63-22(5)48)31(65-37(18)53)29-33(62-21(4)47)44(43)42(8,57)34(32(61-20(3)46)36(43)64-23(6)49)66-40(56)30(52)19(2)24-12-13-45-15-26(24)39(55)59-16-41(29,7)67-44/h12-13,15,18-19,25,29-36,52,57H,10-11,14,16-17H2,1-9H3/t18-,19+,25+,29+,30+,31+,32-,33+,34-,35+,36-,41-,42-,43+,44-/m0/s1 CSJIHBJWGQPLPI-LUBZDXBGSA-N COC(=O)C[C@H]1C(=O)OC[C@@]23[C@H](OC(=O)C)[C@H](OC(=O)[C@H](CCC1=O)C)[C@@H]1[C@H]([C@]43O[C@@]1(C)COC(=O)c1c([C@H]([C@H](C(=O)O[C@@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)[C@]4(C)O)O)C)ccnc1)OC(=O)C NPC206028 Triptonoterpene Methyl Ether (4aS,10aR)-5-hydroxy-8-methoxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one CHEMBL3798093 15011611 UNPD187153 NPC206028 C21H30O3 330.22 1.2677 3.44 4.02 1 1 46.53 9 3 24 0 InChI=1S/C21H30O3/c1-12(2)14-11-15(22)18-13(19(14)24-6)7-8-16-20(3,4)17(23)9-10-21(16,18)5/h11-12,16,22H,7-10H2,1-6H3/t16-,21-/m0/s1 SPNKZMRXBVCONG-KKSFZXQISA-N COc1c2CC[C@@H]3[C@](c2c(cc1C(C)C)O)(C)CCC(=O)C3(C)C NPC131684 Triptophenolide (3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one CHEMBL3039217 173273 ZINC000002558155 10898 NPC131684 C20H24O3 312.17 0.6938 3.33 4.396 2 1 46.53 5 4 23 0 InChI=1S/C20H24O3/c1-11(2)12-4-6-16-14(18(12)21)5-7-17-15-10-23-19(22)13(15)8-9-20(16,17)3/h4,6,11,17,21H,5,7-10H2,1-3H3/t17-,20+/m0/s1 KPXIBWGPZSPABK-FXAWDEMLSA-N O=C1OCC2=C1CC[C@]1([C@H]2CCc2c1ccc(c2O)C(C)C)C NPC116797 Triptoquinone B (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione CHEMBL3800483 11724191 UNPD31247 35349 NPC116797 C20H26O4 330.18 0.4036 3.22 1.39 4 1 71.44 7 3 24 0 InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1 RYYRZMIBKOKIRO-UIAACRFSSA-N OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CCC1=C2C(=O)C=C(C1=O)C(C)C)C NPC82016 Trismethoxyresveratrol 1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene CHEMBL296411 5388063 ZINC000013456778 NPC82016 C17H18O3 270.13 0.3124 3 4.993 0 0 27.69 8 2 20 0 InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+ GDHNBPHYVRHYCC-SNAWJCMRSA-N COc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC NPC234197 Trisphaeridine [1,3]dioxolo[4,5-j]phenanthridine CHEMBL511443 443684 ZINC000000900861 22024 NPC234197 C14H9NO2 223.06 -0.3027 2.67 3.099 1 0 31.35 0 4 17 0 InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2 RFILRSDHWIIIMN-UHFFFAOYSA-N C1Oc2c(O1)cc1c(c2)cnc2c1cccc2 NPC96102 Tryptamine 2-(1H-indol-3-yl)ethanamine CHEMBL6640 1150 UNPD94125 NPC96102 C10H12N2 160.1 -0.9031 2.34 1.721 2 2 41.81 3 2 12 0 InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N NCCc1c[nH]c2c1cccc2 NPC207554 Tryptanthrin indolo[2,1-b]quinazoline-6,12-dione CHEMBL306946 73549 ZINC000000033299 23223 NPC207554 C15H8N2O2 248.06 -0.8639 2.67 3.473 4 0 49.74 0 4 19 0 InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H VQQVWGVXDIPORV-UHFFFAOYSA-N O=C1c2nc3ccccc3c(=O)n2c2c1cccc2 NPC203468 Tryptophan (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid CHEMBL54976 6305;6923516 UNPD149555 NPC203468 C11H12N2O2 204.09 -1.5048 2.23 -0.96 4 3 79.11 5 2 15 0 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N OC(=O)[C@H](Cc1c[nH]c2c1cccc2)N NPC231719 Tsangibeilin A CHEMBL1821985 54671628 UNPD203148 NPC231719 C24H26O4 378.18 -0.7147 3.66 6.391 2 1 55.76 6 6 28 1 InChI=1S/C24H26O4/c25-24(26)18-6-5-14-11-19-15(16-7-8-17(18)22(14)23(16)19)3-1-2-13-4-9-20-21(10-13)28-12-27-20/h4-10,14-19,22-23H,1-3,11-12H2,(H,25,26)/t14-,15-,16-,17+,18-,19+,22-,23-/m1/s1 SSXKICOQNGDABW-UILCEBSMSA-N OC(=O)[C@@H]1C=C[C@H]2[C@@H]3[C@H]1C=C[C@H]1[C@@H]3[C@@H](C2)[C@@H]1CCCc1ccc2c(c1)OCO2 NPC52968 Tsangibeilin B CHEMBL1821986 54671629 UNPD203146 NPC52968 C22H22O4 350.15 -0.4235 3.44 5.253 2 1 55.76 4 6 26 1 InChI=1S/C22H22O4/c23-22(24)15-3-2-12-9-17-16(14-5-4-13(15)20(12)21(14)17)7-11-1-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,20-21H,7,9-10H2,(H,23,24)/t12-,13+,14-,15-,16-,17+,20-,21-/m1/s1 DXINWPCQBUXMER-STJBOKOVSA-N OC(=O)[C@@H]1C=C[C@H]2[C@@H]3[C@H]1C=C[C@H]1[C@@H]3[C@@H](C2)[C@@H]1Cc1ccc2c(c1)OCO2 NPC151167 Tsaokoarylone (4E,6E)-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)hepta-4,6-dien-3-one CHEMBL475821 24901215 ZINC000013341095 NPC151167 C20H20O4 324.14 -0.3101 3.22 3.898 1 2 66.76 10 2 24 0 InChI=1S/C20H20O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h2-5,7-9,11-14,22-23H,6,10H2,1H3/b4-2+,5-3+ VJBQUBGTUNBGDY-ZUVMSYQZSA-N COc1cc(/C=C/C=C/C(=O)CCc2ccc(cc2)O)ccc1O NPC90998 Tubocurarine CHEMBL339427 6000 ZINC000003978083 NPC90998 C37H40N2O6 609.3 -1.8978 4.65 4.869 1 2 80.62 9 6 45 0 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 JFJZZMVDLULRGK-URLMMPGGSA-O COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)C NPC476375 Tubuloside A [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL590289 46228751 NPC476375 C38H50O21 842.28 -5.8366 3.33 -0.707 17 11 330.51 30 5 59 3 InChI=1S/C38H50O21/c1-16-28(46)31(49)30(48)25(55-16)14-53-35-34(59-27(45)8-5-18-3-6-20(41)22(43)11-18)26(15-54-37-33(51)32(50)29(47)24(13-39)57-37)58-38(36(35)56-17(2)40)52-10-9-19-4-7-21(42)23(44)12-19/h3-8,11-12,16,24-26,28-39,41-44,46-51H,9-10,13-15H2,1-2H3/b8-5+/t16-,24+,25-,26+,28-,29+,30-,31+,32-,33+,34+,35-,36+,37+,38+/m0/s1 JXRBUKCEZLRNOI-BRJAJVCCSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)OC[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC47471 Tubuloside B [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate CHEMBL590315 46228758 22078 NPC47471 C32H40O16 680.23 -4.0897 3.22 0.401 12 8 251.36 24 4 48 3 InChI=1S/C32H40O16/c1-15-26(39)29(42)27(40)23(46-15)14-45-30-28(41)24(13-44-25(38)8-5-17-3-6-19(34)21(36)11-17)48-32(31(30)47-16(2)33)43-10-9-18-4-7-20(35)22(37)12-18/h3-8,11-12,15,23-24,26-32,34-37,39-42H,9-10,13-14H2,1-2H3/b8-5+/t15-,23-,24+,26-,27-,28+,29+,30-,31+,32+/m0/s1 OSOFNYSIWGSNBA-BORBUMKPSA-N O=C(OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C)/C=C/c1ccc(c(c1)O)O NPC8283 Tupichinol C (2R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol CHEMBL463804 11064571 ZINC000000898785 22100 NPC8283 C15H14O3 242.09 -1.3507 2.78 2.933 0 2 49.69 3 3 18 0 InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2/t14-/m1/s1 YXMLGIGHGPSEKA-CQSZACIVSA-N Oc1ccc(cc1)[C@H]1CCc2c(O1)cc(cc2)O NPC11710 Turkesterone (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one CHEMBL2087140 14376672 ZINC000084730492 NPC11710 C27H44O8 496.3 -1.9645 3.55 -0.192 8 7 158.68 17 4 35 1 InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/s1 WSBAGDDNVWTLOM-XHZKDPLLSA-N O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](CCC(O)(C)C)O)(O)C NPC164429 Tylophoridicine C (13aS,14S)-3,7-dimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-10-ium-6,14-diol CHEMBL249029 44443382 ZINC000014824825 22131 NPC164429 C22H23NO5 381.16 3.22 4 2 75.99 6 5 28 0 InChI=1S/C22H23NO5/c1-27-12-5-6-13-14(8-12)15-9-19(24)20(28-2)10-16(15)17-11-23(26)7-3-4-18(23)22(25)21(13)17/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+,23?/m0/s1 KYCJLNMNKCNMOB-FQCMXHLOSA-N COc1ccc2c(c1)c1cc(O)c(cc1c1c2[C@H](O)[C@H]2N(=O)(C1)CCC2)OC NPC134858 Tylophoridicine E (13aS,14S)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine-3,14-diol CHEMBL53004 9907138 ZINC000014824811 22133 NPC134858 C22H23NO4 365.16 -1.6646 3.33 1.901 2 2 62.16 6 5 27 0 InChI=1S/C22H23NO4/c1-26-19-9-15-14-8-12(24)5-6-13(14)21-17(16(15)10-20(19)27-2)11-23-7-3-4-18(23)22(21)25/h5-6,8-10,18,22,24-25H,3-4,7,11H2,1-2H3/t18-,22+/m0/s1 SBVBOLGVLBCFIL-PGRDOPGGSA-N COc1cc2c(cc1OC)c1CN3CCC[C@H]3[C@H](c1c1c2cc(O)cc1)O NPC76116 Tylophoridicine F (13aS,14R)-3,6,7-trimethoxy-10-oxido-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-10-ium-14-ol CHEMBL401479 44443383 ZINC000014824803 22134 NPC76116 C23H25NO5 395.17 3.33 4 1 64.99 7 5 29 0 InChI=1S/C23H25NO5/c1-27-13-6-7-14-15(9-13)16-10-20(28-2)21(29-3)11-17(16)18-12-24(26)8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-,24?/m0/s1 SHQULSXBVKOENG-OSAZCDQKSA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2[C@@H](O)[C@H]2N(=O)(C1)CCC2)OC NPC130941 Tylophorine (13aR)-2,3,6,7-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine CHEMBL258137 10883727 ZINC000014824781 22135 NPC130941 C24H27NO4 393.19 -0.7348 3.55 3.006 1 0 40.16 8 5 29 0 InChI=1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/t14-/m1/s1 SSEUDFYBEOIWGF-CQSZACIVSA-N COc1cc2c3C[C@H]4CCCN4Cc3c3c(c2cc1OC)cc(c(c3)OC)OC NPC233650 Tylophorinine (13aS,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-ol CHEMBL398325 264751 UNPD125015 22137 NPC233650 C23H25NO4 379.18 -1.2561 3.44 2.42 2 1 51.16 7 5 28 0 InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-/m0/s1 LAWAARLALKUFQQ-CVDCTZTESA-N COc1ccc2c(c1)c1cc(OC)c(cc1c1c2[C@@H](O)[C@@H]2CCCN2C1)OC NPC125732 Tyramine 4-(2-aminoethyl)phenol CHEMBL11608 5610 UNPD32187 NPC125732 C8H11NO 137.08 -0.943 2.12 1.104 1 2 46.25 4 1 10 0 InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 DZGWFCGJZKJUFP-UHFFFAOYSA-N NCCc1ccc(cc1)O NPC106551 Tyrosine (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid CHEMBL925 6057;6942100 UNPD50706 NPC106551 C9H11NO3 181.07 -1.5447 2.01 -1.577 3 3 83.55 6 1 13 0 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N OC(=O)[C@H](Cc1ccc(cc1)O)N NPC300017 Tyrosol 4-(2-hydroxyethyl)phenol CHEMBL53566 10393 UNPD17214 39003 NPC300017 C8H10O2 138.07 -0.6534 2.12 1.171 1 2 40.46 4 1 10 0 InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 YCCILVSKPBXVIP-UHFFFAOYSA-N OCCc1ccc(cc1)O NPC57279 T-Zeatin (E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol CHEMBL525239 449093 UNPD26930 NPC57279 C10H13N5O 219.11 -0.3637 1.9 -0.532 6 3 86.72 6 2 16 0 InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ UZKQTCBAMSWPJD-FARCUNLSSA-N C/C(=C\CNc1nc[nH]c2c1ncn2)/CO NPC247553 Umbelliferone 7-hydroxychromen-2-one CHEMBL51628 5281426 UNPD16064 38415 NPC247553 C9H6O3 162.03 -0.1903 2.12 1.532 1 1 46.53 1 2 12 0 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H ORHBXUUXSCNDEV-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)cc2 NPC235190 Umbelliprenin 7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]chromen-2-one CHEMBL156127 1781413 UNPD169098 NPC235190 C24H30O3 366.22 4.1481 3.77 6.896 1 0 35.53 13 2 27 1 InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+ GNMUGVNEWCZUAA-WOWYBKFKSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CC/C=C(/CCC=C(C)C)\C NPC21752 Uncarine E methyl (1R,4aR,5aR,6S,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate CHEMBL2307077 12304287 NPC21752 C21H24N2O4 368.17 -0.6854 3.11 2.653 6 1 71.36 5 5 27 0 InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m1/s1 JMIAZDVHNCCPDM-GKELRCLMSA-N COC(=O)C1=CO[C@@H]([C@H]2[C@H]1C[C@H]1N(C2)CC[C@]21C(=Nc1c2cccc1)O)C NPC473579 Uncarinic Acid C (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL446274 44583694 NPC473579 C40H56O6 632.41 0.4618 5.2 9.222 4 3 104.06 16 6 46 1 InChI=1S/C40H56O6/c1-24-14-19-39(35(44)45)20-21-40(23-27(41)10-8-26-9-12-29(42)30(22-26)46-7)28(34(39)25(24)2)11-13-32-37(5)17-16-33(43)36(3,4)31(37)15-18-38(32,40)6/h8-12,22,24-25,31-34,42-43H,13-21,23H2,1-7H3,(H,44,45)/b10-8+/t24-,25+,31+,32-,33+,34+,37+,38-,39+,40+/m1/s1 CEDIUSJLGQLBRO-ARAGGUTRSA-N COc1cc(/C=C/C(=O)C[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)ccc1O NPC475454 Uncarinic Acid D (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(Z)-4-(4-hydroxy-3-methoxyphenyl)-2-oxobut-3-enyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL505952 44583695 NPC475454 C40H56O6 632.41 0.4618 5.2 9.222 4 3 104.06 16 6 46 1 InChI=1S/C40H56O6/c1-24-14-19-39(35(44)45)20-21-40(23-27(41)10-8-26-9-12-29(42)30(22-26)46-7)28(34(39)25(24)2)11-13-32-37(5)17-16-33(43)36(3,4)31(37)15-18-38(32,40)6/h8-12,22,24-25,31-34,42-43H,13-21,23H2,1-7H3,(H,44,45)/b10-8-/t24-,25+,31+,32-,33+,34+,37+,38-,39+,40+/m1/s1 CEDIUSJLGQLBRO-ITVDRDEASA-N COc1cc(/C=C\C(=O)C[C@@]23CC[C@@]4([C@H](C2=CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)[C@@H](C)[C@@H](CC4)C)C(=O)O)ccc1O NPC18982 Uncarinic Acid E (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL509753 44583696 ZINC000042851393 NPC18982 C39H54O5 602.4 1.1596 5.2 9.975 4 3 94.83 14 6 44 1 InChI=1S/C39H54O5/c1-34(2)19-20-38(33(43)44)21-22-39(23-27(41)12-9-25-7-10-26(40)11-8-25)28(29(38)24-34)13-14-31-36(5)17-16-32(42)35(3,4)30(36)15-18-37(31,39)6/h7-13,29-32,40,42H,14-24H2,1-6H3,(H,43,44)/b12-9+/t29-,30-,31+,32-,36-,37+,38-,39-/m0/s1 MJZYILIXAGAWLU-MQAMVIOKSA-N O=C(C[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O)/C=C/c1ccc(cc1)O NPC268204 Uncinanone A 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL549617 5281797 ZINC000005854353 19050 NPC268204 C20H18O6 354.11 -0.6305 3 2.019 1 4 107.22 9 3 26 0 InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3 MMPVAPMCVABQPS-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1O)O)C NPC180534 Undecylenic Acid undec-10-enoic acid CHEMBL1276010 5634 UNPD113997 NPC180534 C11H20O2 184.15 -0.9699 2.45 4.359 2 1 37.3 10 0 13 0 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13) FRPZMMHWLSIFAZ-UHFFFAOYSA-N C=CCCCCCCCCC(=O)O NPC223125 Ungeremine CHEMBL479291 3738100 UNPD34294 22216 NPC223125 C16H11NO3 265.07 0.0449 2.78 0.977 2 0 38.77 0 5 20 0 InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2 DFQOXFIPAAMFAU-UHFFFAOYSA-N O=c1cc2CCn3c2c(c1)c1cc2OCOc2cc1c3 NPC205046 Uralenol 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxychromen-4-one CHEMBL113833 5315126 ZINC000013860547 22225 NPC205046 C20H18O7 370.11 -0.9238 2.89 2.851 2 5 127.45 10 3 27 0 InChI=1S/C20H18O7/c1-9(2)3-4-10-5-11(6-14(23)17(10)24)20-19(26)18(25)16-13(22)7-12(21)8-15(16)27-20/h3,5-8,21-24,26H,4H2,1-2H3 WOMWVGHYSNATOB-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)O)c1oc2cc(O)cc(c2c(=O)c1O)O)C NPC142330 Urea urea CHEMBL985 1176 UNPD173250 NPC142330 CH4N2O 60.03 -0.0745 1.24 -0.235 3 3 70.1 2 0 4 0 InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) XSQUKJJJFZCRTK-UHFFFAOYSA-N NC(=N)O NPC51414 Urethane ethyl carbamate CHEMBL462547 5641 MOL005565 NPC51414 C3H7NO2 89.05 0.8219 1.46 0.92 3 2 53.31 4 0 6 0 InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5) JOYRKODLDBILNP-UHFFFAOYSA-N CCOC(=N)O NPC43246 Uridine 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione CHEMBL100259 6029 UNPD79602 NPC43246 C9H12N2O6 244.07 -2.5465 1.57 -1.782 8 4 122.82 6 2 17 0 InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 DRTQHJPVMGBUCF-XVFCMESISA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)O NPC155087 Uridine Diphosphate Glucose [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate CHEMBL375951 8629 UNPD180898 NPC155087 C15H24N2O17P2 566.06 -4.6665 0.8 -5.777 19 9 314.65 18 3 36 2 InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 HSCJRCZFDFQWRP-JZMIEXBBSA-N OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(nc2=O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC82477 Ursan-12-En-3-One (4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one CHEMBL518475 12306155 ZINC000006031046 NPC82477 C30H48O 424.37 2.9353 4.65 10.841 1 0 17.07 8 5 31 1 InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3/t19-,20+,22+,23-,25+,27-,28+,29-,30-/m1/s1 DIFWJJFSELKWGA-IPQOMUISSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C NPC266957 Ursiniolide A [(3aR,4R,6E,9S,10E,11aS)-9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2,3-dimethyloxirane-2-carboxylate CHEMBL270551 44457227 22252 NPC266957 C22H28O7 404.18 1.939 3.11 1.673 7 0 91.43 10 3 29 0 InChI=1S/C22H28O7/c1-11-7-8-16(26-15(5)23)12(2)10-18-19(13(3)20(24)27-18)17(9-11)28-21(25)22(6)14(4)29-22/h7,10,14,16-19H,3,8-9H2,1-2,4-6H3/b11-7+,12-10+/t14?,16-,17+,18-,19+,22?/m0/s1 XBYFQUZGOAYUQG-DMPWRENPSA-N CC(=O)O[C@H]1C/C=C(\C)/C[C@H]([C@@H]2[C@H](/C=C/1\C)OC(=O)C2=C)OC(=O)C1(C)OC1C NPC42060 Ursocholanic Acid (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CHEMBL429432 92803 ZINC000004683716 NPC42060 C24H40O2 360.3 1.0957 3.88 10.348 2 1 37.3 8 4 26 1 InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 RPKLZQLYODPWTM-LVVAJZGHSA-N OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2)C NPC171426 Ursodiol (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CHEMBL1551 31401 UNPD3610 23676 NPC171426 C24H40O4 392.29 0.1067 3.66 6.178 4 3 77.76 10 4 28 1 InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-UZVSRGJWSA-N O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C NPC235341 Ursolaldehyde (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde CHEMBL487413 10321055 UNPD22701 34471 NPC235341 C30H48O2 440.37 2.1772 4.54 9.466 2 1 37.3 9 5 32 1 InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 STHRNDDZYFUIDO-OSQDELBUSA-N O=C[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC(CC1)(C)C)C NPC51700 Ursolic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid CHEMBL169 64945 UNPD76367 36843 NPC51700 C30H48O3 456.36 1.4838 4.43 8.954 3 2 57.53 10 5 33 1 InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 WCGUUGGRBIKTOS-GPOJBZKASA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O NPC274050 Ursonic Acid (1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid CHEMBL487887 9890209 UNPD16285 NPC274050 C30H46O3 454.34 2.0535 4.43 8.347 3 1 54.37 9 5 33 1 InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,24+,27+,28-,29-,30+/m1/s1 MUCRYNWJQNHDJH-OADIDDRXSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C(=O)O NPC280852 Usambarensine (2R,3E,12bS)-3-ethylidene-2-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine CHEMBL490322 5281413 UNPD33282 NPC280852 C29H28N4 432.23 0.1244 4.21 5.782 4 2 47.71 3 7 33 1 InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/b18-2-/t19-,27-/m0/s1 VUMZOPMHFVDIMF-NLLHOBBWSA-N C/C=C\1/CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1[nH]c1c2cccc1)[nH]c1c3cccc1 NPC229173 Usambarine (2S,3R,12bS)-3-ethenyl-2-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine CHEMBL1214432 442121 UNPD97275 22260 NPC229173 C30H34N4 450.28 0.3396 4.32 5.884 4 2 38.06 4 7 34 1 InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/t19-,20-,27-,28-/m0/s1 JICXOAIUPFUZPK-DXBSEXLMSA-N C=C[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@@H]1N(C)CCc2c1[nH]c1c2cccc1)[nH]c1c3cccc1 NPC171619 Uscharidin CHEMBL449207 441874 UNPD114423 NPC171619 C29H38O9 530.25 -1.1675 3.66 1.394 9 2 128.59 6 7 38 0 InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1 YOCULAYFPPWLRI-OLEQQPCLSA-N O=C[C@]12C[C@H]3O[C@@]4(O)C(=O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C NPC163365 Uscharin CHEMBL500585 11261800 UNPD84794 NPC163365 C31H41NO8S 587.26 -0.8519 3.77 2.084 9 2 149.18 6 8 41 0 InChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1 DONIPVCAKBPJLH-IGACXKNBSA-N O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H](C[C@@]14SCC=N1)C NPC221792 Usimine A CHEMBL514108 NA UNPD71070 NPC221792 C24H25NO10 487.15 -1.6827 2.89 0.064 8 4 180.02 17 3 35 0 InChI=1S/C24H25NO10/c1-9-19(29)17(11(3)26)21-18(20(9)30)24(4)14(35-21)8-13(27)16(22(24)31)10(2)25-12(23(32)33)6-7-15(28)34-5/h8,12,27,29-30H,6-7H2,1-5H3,(H,32,33)/b25-10+/t12-,24-/m0/s1 SCYWZWOOQQSOPH-KMGGXTPGSA-N COC(=O)CC[C@@H](C(=O)O)/N=C(/C1=C(O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O)\C NPC117713 Usimine B CHEMBL514578 NA UNPD142676 NPC117713 C23H23NO10 473.13 -1.9337 2.78 -0.257 8 5 191.02 16 3 34 0 InChI=1S/C23H23NO10/c1-8-18(29)16(10(3)25)20-17(19(8)30)23(4)13(34-20)7-12(26)15(21(23)31)9(2)24-11(22(32)33)5-6-14(27)28/h7,11,26,29-30H,5-6H2,1-4H3,(H,27,28)(H,32,33)/b24-9+/t11-,23-/m0/s1 WFFMTGCIAAQCKO-YBIMWRBWSA-N OC(=O)CC[C@@H](C(=O)O)/N=C(/C1=C(O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O)\C NPC292213 Usimine C CHEMBL457491 NA UNPD155916 NPC292213 C23H23NO10 473.13 -1.9337 2.78 -0.257 8 5 191.02 16 3 34 0 InChI=1S/C23H23NO10/c1-8-18(29)16(10(3)25)20-17(19(8)30)23(4)13(34-20)7-12(26)15(21(23)31)9(2)24-11(22(32)33)5-6-14(27)28/h7,11,26,29-30H,5-6H2,1-4H3,(H,27,28)(H,32,33)/b24-9-/t11-,23-/m0/s1 WFFMTGCIAAQCKO-VSZRXASPSA-N OC(=O)CC[C@@H](C(=O)O)/N=C(\C1=C(O)C=C2[C@@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O)/C NPC56448 Ustusolate E [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate CHEMBL1078135 44480472 ZINC000035456765 NPC56448 C21H26O6 374.17 0.7281 3.11 3.06 6 1 89.9 9 3 27 0 InChI=1S/C21H26O6/c1-19(2)9-7-10-20(3)17(19)15(27-16(23)8-5-4-6-11-22)12-14-13-26-18(24)21(14,20)25/h4-6,8,11-12,15,17,25H,7,9-10,13H2,1-3H3/b6-4+,8-5+/t15-,17+,20+,21+/m1/s1 NTEIYTQTTHYBTI-BEFOBABASA-N O=C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]2([C@@H]1C(C)(C)CCC2)C)O NPC219560 Ustusorane C (7R,9S)-9-methoxy-7-methyl-2-propan-2-ylidene-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one CHEMBL1078204 44557646 UNPD8175 NPC219560 C16H18O4 274.12 0.6811 2.78 2.518 3 0 44.76 5 3 20 0 InChI=1S/C16H18O4/c1-8(2)14-13(17)11-6-5-10-7-9(3)19-16(18-4)12(10)15(11)20-14/h5-6,9,16H,7H2,1-4H3/t9-,16+/m1/s1 LJIFRPHOUJGTPG-ABKXIKBNSA-N CO[C@H]1O[C@H](C)Cc2c1c1OC(=C(C)C)C(=O)c1cc2 NPC40394 Uvaol (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol CHEMBL399873 92802 UNPD2298 NPC40394 C30H50O2 442.38 1.2749 4.54 9.261 2 2 40.46 10 5 32 1 InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 XUARCIYIVXVTAE-ZAPOICBTSA-N OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C NPC470897 Uzarin 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one CHEMBL2303618 20055063 NPC470897 C35H54O14 698.35 -3.5263 3.77 1.04 14 8 225.06 17 7 49 2 InChI=1S/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3/t17-,18-,19+,20-,21+,22+,23+,25+,26+,27-,28-,29+,30+,31+,32+,33-,34+,35-/m0/s1 COIUWGNHAYDCDZ-RHWYPIQRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC75287 Vaccaroid A (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid CHEMBL554779 45272283 UNPD29914 NPC75287 C54H86O25 1134.55 -5.8971 4.65 1.696 25 15 411.43 35 9 79 3 InChI=1S/C54H86O25/c1-49(2)13-15-54(16-14-51(4)22(23(54)17-49)7-8-28-50(3)11-10-30(58)53(6,47(69)70)29(50)9-12-52(28,51)5)48(71)79-45-40(68)41(77-43-38(66)35(63)31(59)24(18-55)73-43)34(62)27(76-45)21-72-46-42(37(65)33(61)26(20-57)75-46)78-44-39(67)36(64)32(60)25(19-56)74-44/h7,23-46,55-68H,8-21H2,1-6H3,(H,69,70)/t23-,24+,25+,26+,27+,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46+,50+,51+,52+,53-,54-/m0/s1 IVOKGTCMOJXNCF-FHEJOWGISA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)C(=O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC281972 Vaccenic Acid (Z)-octadec-11-enoic acid CHEMBL1236642 5282761 UNPD107194 33218 NPC281972 C18H34O2 282.26 -2.3427 3.22 8.192 2 1 37.3 17 0 20 2 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7- UWHZIFQPPBDJPM-FPLPWBNLSA-N CCCCCC/C=C\CCCCCCCCCC(=O)O NPC263951 Vachanic Acid Methylester methyl 2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate CHEMBL272639 181463 UNPD136622 NPC263951 C16H26O3 266.19 0.5596 2.89 3.59 3 1 46.53 7 2 19 0 InChI=1S/C16H26O3/c1-11(14(17)19-4)12-6-9-15(2)7-5-8-16(3,18)13(15)10-12/h12-13,18H,1,5-10H2,2-4H3/t12-,13-,15-,16-/m1/s1 PMRPCJXLEQCTBH-RRCSTGOVSA-N COC(=O)C(=C)[C@@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C NPC72753 Vagenine A [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate CHEMBL504923 44587282 UNPD169281 NPC72753 C29H48N2O3 472.37 1.4289 4.1 7.588 5 2 70.92 14 4 34 1 InChI=1S/C29H48N2O3/c1-17(2)16-26(33)31-25-13-15-29(6)23-12-14-28(5)21(18(3)30-7)10-11-22(28)20(23)8-9-24(29)27(25)34-19(4)32/h16,18,20-25,27,30H,8-15H2,1-7H3,(H,31,33)/t18-,20-,21+,22-,23-,24-,25-,27+,28+,29+/m0/s1 LQBHXRUVFBZZNM-AQEYLYCMSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@@H]2OC(=O)C)N=C(C=C(C)C)O)C NPC81907 Valerenic Acid (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid CHEMBL1545045 6440940 UNPD123029 22298 NPC81907 C15H22O2 234.16 2.287 2.89 4.106 2 1 37.3 6 2 17 0 InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1 FEBNTWHYQKGEIQ-SUKRRCERSA-N C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(/C(=O)O)\C NPC476230 Valeriotetrate A [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-7-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate CHEMBL556744 45271351 NPC476230 C37H58O15 742.38 0.2792 3.88 4.998 15 2 207.49 37 2 52 2 InChI=1S/C37H58O15/c1-19(2)12-27(39)50-30(22(7)8)33(42)46-16-25-17-47-35(52-29(41)14-21(5)6)32-36(25,44)15-26(49-24(11)38)37(32,45)18-48-34(43)31(23(9)10)51-28(40)13-20(3)4/h17,19-23,26,30-32,35,44-45H,12-16,18H2,1-11H3/t26-,30?,31?,32-,35-,36-,37+/m0/s1 MEOWJLHAENRYDE-LDWOCZHXSA-N CC(CC(=O)OC(C(=O)OCC1=CO[C@H]([C@H]2[C@]1(O)C[C@@H]([C@]2(O)COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)C)OC(=O)CC(C)C)C(C)C)C NPC216911 Valeriotriate B [(1S,4aR,6S,7R,7aS)-7-(acetyloxymethyl)-4a,6,7-trihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl 3-methyl-2-(3-methylbutanoyloxy)butanoate CHEMBL560445 45267116 NPC216911 C27H42O12 558.27 -1.0224 3.11 2.473 12 3 175.12 26 2 39 2 InChI=1S/C27H42O12/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(29)27(23,34)13-37-17(7)28/h12,14-16,19,22-23,25,29,33-34H,8-11,13H2,1-7H3/t19-,22?,23-,25-,26-,27+/m0/s1 LUDMVJVLHCEECS-KZYULCMASA-N CC(=O)OC[C@@]1(O)[C@@H](O)C[C@]2([C@@H]1[C@@H](OC=C2COC(=O)C(C(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)O NPC241407 Valtrate [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-methylbutanoate CHEMBL402061 442436 ZINC000004098355 NPC241407 C22H30O8 422.19 0.1812 3 3.056 8 0 100.66 16 3 30 1 InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 BDIAUFOIMFAIPU-KVJIRVJXSA-N CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]12OC1)OC(=O)CC(C)C)OC(=O)CC(C)C NPC111888 Vanillic Acid 4-hydroxy-3-methoxybenzoic acid CHEMBL120568 8468 UNPD172019 40409 NPC111888 C8H8O4 168.04 -0.7519 1.9 0.626 2 2 66.76 5 1 12 0 InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N COc1cc(ccc1O)C(=O)O NPC203719 Vanillin 4-hydroxy-3-methoxybenzaldehyde CHEMBL13883 1183 UNPD137556 30024 NPC203719 C8H8O3 152.05 -0.7045 2.01 1.04 1 1 46.53 4 1 11 0 InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 MWOOGOJBHIARFG-UHFFFAOYSA-N COc1cc(C=O)ccc1O NPC200594 Variolaric Acid CHEMBL220486 12444681 UNPD50416 NPC200594 C16H10O7 314.04 -0.6033 2.45 1.766 3 2 102.29 3 4 23 0 InChI=1S/C16H10O7/c1-6-2-8(17)4-9-11(6)16(20)23-10-3-7-5-21-15(19)12(7)13(18)14(10)22-9/h2-4,17-18H,5H2,1H3 LPUOVEFMUOQBFV-UHFFFAOYSA-N Oc1cc2Oc3c(OC(=O)c2c(c1)C)cc1c(c3O)C(=O)OC1 NPC283130 Vasicine (3S)-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-ol CHEMBL2163791 667496 ZINC000100051847 23435 NPC283130 C11H12N2O 188.09 -1.3588 2.34 2.268 3 1 35.83 1 3 14 0 InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m0/s1 YIICVSCAKJMMDJ-JTQLQIEISA-N O[C@H]1CCN2C1=Nc1ccccc1C2 NPC148516 Vaticanol A CHEMBL508745 44566412 UNPD152322 22338 NPC148516 C42H32O9 680.2 -4.2826 5.09 6.19 0 8 171.07 12 9 51 2 InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37-,40+,42+/m1/s1 MBGBQHRAJPLAPN-WTEBWGKASA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@@H]2c3c4[C@H]1[C@H](c1ccc(cc1)O)[C@H](c4c(cc3O[C@H]2c1ccc(cc1)O)O)c1cc(O)cc(c1)O)O NPC224528 Vaticanol B CHEMBL2368899 10010985 UNPD156542 NPC224528 C56H42O12 906.27 -5.5386 6.3 8.118 0 10 220.76 16 12 68 2 InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H/t44-,45-,46-,49-,50-,53+,55+,56+/m1/s1 VOANMQWFRWOKSM-ATGKYDEGSA-N Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(O)cc3c2[C@@H](c2cc(O)cc(c2)O)[C@@H](O3)c2ccc(cc2)O)c2c3[C@H]1[C@H](c1ccc(cc1)O)c1c(O)cc(cc1[C@@H]1c3c(cc2O)O[C@H]1c1ccc(cc1)O)O NPC218801 Vaticanol C CHEMBL1224887 49866362 UNPD191969 22340 NPC218801 C56H42O12 906.27 -5.5386 6.3 8.118 0 10 220.76 16 12 68 2 InChI=1S/C56H42O12/c57-31-9-1-25(2-10-31)43-47-39(65)23-41-49(45(29-17-35(61)21-36(62)18-29)55(67-41)27-5-13-33(59)14-6-27)53(47)52-44(26-3-11-32(58)12-4-26)51(43)54-48(52)40(66)24-42-50(54)46(30-19-37(63)22-38(64)20-30)56(68-42)28-7-15-34(60)16-8-28/h1-24,43-46,51-52,55-66H/t43-,44-,45-,46-,51-,52+,55+,56+/m1/s1 DTAYOOZOCCYGJM-UTFSVEQESA-N Oc1ccc(cc1)[C@@H]1[C@H]2[C@H](c3ccc(cc3)O)c3c([C@@H]1c1c2c2c(cc1O)O[C@H]([C@@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O)c1c(cc3O)O[C@H]([C@@H]1c1cc(O)cc(c1)O)c1ccc(cc1)O NPC255650 Vaticinone CHEMBL498062 637226 UNPD114016 NPC255650 C29H44O2 424.33 1.9695 4.43 9.371 2 0 34.14 10 5 31 1 InChI=1S/C29H44O2/c1-19(8-7-9-20(2)30)21-12-14-27(6)23-11-10-22-25(3,4)24(31)13-15-28(22)18-29(23,28)17-16-26(21,27)5/h7,9,19,21-23H,8,10-18H2,1-6H3/b9-7+/t19-,21-,22+,23+,26-,27+,28-,29+/m1/s1 SRSDDLZWQZWBBZ-FFGFJAQXSA-N CC(=O)/C=C/C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C NPC124549 Veraguamide A (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-3-[(2S)-butan-2-yl]-7,12,17-trimethyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone CHEMBL1783105 53355336 UNPD201052 NPC124549 C37H59BrN4O8 766.35 -1.0775 4.1 5.192 12 1 146.12 20 2 50 2 InChI=1S/C37H59BrN4O8/c1-12-24(8)31-35(46)42-20-16-17-26(42)33(44)40(10)29(22(4)5)36(47)49-27(18-14-13-15-19-38)25(9)32(43)39-28(21(2)3)34(45)41(11)30(23(6)7)37(48)50-31/h21-31H,12-14,16-18,20H2,1-11H3,(H,39,43)/t24-,25-,26-,27+,28-,29-,30-,31-/m0/s1 WWYBIFCBAWCPFI-AVCHBABLSA-N BrC#CCCC[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](N=C([C@H]1C)O)C(C)C)C)C(C)C)[C@H](CC)C NPC172676 Veraguensin (2S,3R,4R,5R)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyloxolane CHEMBL112481 44340797 UNPD174210 22367 NPC172676 C22H28O5 372.19 -0.1953 3.33 3.968 1 0 46.15 12 3 27 0 InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m1/s1 JLJAVUZBHSLLJL-SRLQQUAWSA-N COc1cc(ccc1OC)[C@@H]1O[C@@H]([C@@H]([C@H]1C)C)c1ccc(c(c1)OC)OC NPC42793 Verapamil 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CHEMBL6966 2520 NPC42793 C27H38N2O4 454.28 0.1993 3.77 4.71 2 0 63.95 20 2 33 1 InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 SGTNSNPWRIOYBX-UHFFFAOYSA-N COc1ccc(cc1OC)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C NPC40488 Veratramine (2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methylpiperidin-3-ol CHEMBL464724 6070 ZINC000003875407 NPC40488 C27H39NO2 409.3 0.38 4.1 6.488 3 3 52.49 8 5 30 1 InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1 MALFODICFSIXPO-KFKQDBFTSA-N C[C@@H]1CN[C@H]([C@@H](C1)O)[C@H](c1ccc2c(c1C)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC285776 Veratric Acid 3,4-dimethoxybenzoic acid CHEMBL118903 7121 ZINC000000392017 40364 NPC285776 C9H10O4 182.06 -0.3434 2.01 1.145 2 1 55.76 6 1 13 0 InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11) DAUAQNGYDSHRET-UHFFFAOYSA-N COc1cc(ccc1OC)C(=O)O NPC106668 Verbenalin methyl (1S,4aS,7S,7aR)-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate CHEMBL1080178 73467 ZINC000004098356 NPC106668 C17H24O10 388.14 -3.0131 2.23 -1.18 10 4 151.98 11 3 27 0 InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 HLXRWTJXGMHOFN-XJSNKYLASA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3=O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC242666 Vernodalin [(3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3,9-dimethylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate CHEMBL251225 179375 ZINC000004098205 NPC242666 C19H20O7 360.12 0.6876 2.78 0.519 7 1 99.13 6 3 26 0 InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1 ZSXNBLOPYIJLQV-WSVVRNJXSA-N OCC(=C)C(=O)O[C@H]1C[C@]2(C=C)COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2 NPC165528 Vernolepin (3aR,4S,5aR,9aR,9bR)-5a-ethenyl-4-hydroxy-3,9-dimethylidene-3a,4,5,6,9a,9b-hexahydrofuro[2,3-f]isochromene-2,8-dione CHEMBL290210 442322 ZINC000004098210 22395 NPC165528 C15H16O5 276.1 0.2552 2.56 0.343 5 1 72.83 2 3 20 0 InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1 IFYQXAXVZGMFNW-MVIRXUPPSA-N C=C[C@]12COC(=O)C(=C)[C@@H]2[C@@H]2[C@@H]([C@H](C1)O)C(=C)C(=O)O2 NPC112701 Vicenin-2 5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one CHEMBL1442950 442664 ZINC000004098604 33046 NPC112701 C27H30O15 594.16 -6.3559 2.78 -2.583 11 11 267.29 16 5 42 2 InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 FIAAVMJLAGNUKW-VQVVXJKKSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O NPC237071 Vina-Ginsenoside R1 [(2R,3S,4S,5R,6R)-6-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate CHEMBL509866 44584744 27628 NPC237071 C44H74O15 842.5 -2.5563 4.65 3.549 15 8 234.29 27 7 59 2 InChI=1S/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3/t20-,22+,23-,24+,25-,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,41-,42-,43-,44+/m1/s1 VTZDPCBUMTUOMY-SQJVAXJPSA-N CC([C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O)C)(O)C NPC195788 Vinblastine CHEMBL159 13342 UNPD2504 NPC195788 C46H58N4O9 810.42 -1.9554 5.09 4.011 12 3 154.1 19 9 59 1 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1 JXLYSJRDGCGARV-CFWMRBGOSA-N COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 NPC61013 Vincadifformine CHEMBL251690 94255 UNPD122238 NPC61013 C21H26N2O2 338.2 -0.5443 3.33 3.954 4 1 41.57 5 5 25 0 InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/t19-,20-,21-/m0/s1 GIGFIWJRTMBSRP-ACRUOGEOSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)CCCN2CC4)cccc3 NPC174788 Vincoside Lactam CHEMBL480522 44567645 24892 NPC174788 C26H30N2O8 498.2 -2.6936 3.22 1.346 10 5 144.71 8 6 36 0 InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25?,26+/m1/s1 LBRPLJCNRZUXLS-KUPDLJLDSA-N OC[C@H]1O[C@@H](OC2OC=C3[C@H]([C@H]2C=C)C[C@@H]2N(C3=O)CCc3c2[nH]c2c3cccc2)[C@@H]([C@H]([C@@H]1O)O)O NPC260909 Vincristine CHEMBL90555 5978 ZINC000085432549 33348 NPC260909 C46H56N4O10 824.4 -2.7746 4.98 3.564 13 3 171.17 19 9 60 2 InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 OGWKCGZFUXNPDA-XQKSVPLYSA-N O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC NPC137589 Vindolinine CHEMBL1165590 24148538 UNPD98710 41127 NPC137589 C21H24N2O2 336.18 0.3466 3.33 1.465 4 1 41.57 4 6 25 0 InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1 JSLDLCGKZDUQSH-SBDPWIONSA-N COC(=O)[C@@H]1C[C@]23[C@H]([C@]41Nc1c([C@@]54[C@H]3N(CC5)CC=C2)cccc1)C NPC109822 Virolin (1S,2S)-1-(3,4-dimethoxyphenyl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-1-ol CHEMBL464725 6440407 UNPD195082 26522 NPC109822 C21H26O5 358.18 0.088 3.22 4.499 1 1 57.15 14 2 26 0 InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m0/s1 NUDWCJJMQATDKB-NPNYKPOCSA-N C/C=C/c1ccc(c(c1)OC)O[C@H]([C@H](c1ccc(c(c1)OC)OC)O)C NPC47140 Visartiside A [(2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate CHEMBL1077012 46184559 UNPD158229 NPC47140 C30H28O12 580.16 -3.2913 3.44 3.55 7 6 192.44 14 5 42 1 InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)9-6-15-4-2-1-3-5-15)30(41-24)39-17-11-20(34)26-21(35)13-22(40-23(26)12-17)16-7-8-18(32)19(33)10-16/h1-12,22,24,27-34,37-38H,13-14H2/b9-6+/t22-,24+,27+,28-,29+,30+/m0/s1 ZIZXPWFXOVLFSV-SJNSNYLYSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1 NPC67134 Visartiside B [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate CHEMBL1077013 46184560 UNPD59301 NPC67134 C30H28O12 580.16 -3.2913 3.44 3.55 7 6 192.44 14 5 42 1 InChI=1S/C30H28O12/c31-18-8-7-16(10-19(18)32)22-13-21(34)26-20(33)11-17(12-23(26)41-22)40-30-29(38)28(37)27(36)24(42-30)14-39-25(35)9-6-15-4-2-1-3-5-15/h1-12,22,24,27-33,36-38H,13-14H2/b9-6+/t22-,24+,27+,28-,29+,30+/m0/s1 XJWKDASPAHTQCB-SJNSNYLYSA-N O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC469371 Visartiside C [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate CHEMBL1077014 46184804 NPC469371 C35H36O16 712.2 -4.7 3.55 2.213 11 8 251.36 19 6 51 3 InChI=1S/C35H36O16/c36-14-26-29(42)30(43)31(51-34-32(44)35(45,16-47-34)15-46-27(41)9-6-17-4-2-1-3-5-17)33(50-26)48-19-11-22(39)28-23(40)13-24(49-25(28)12-19)18-7-8-20(37)21(38)10-18/h1-12,24,26,29-34,36-39,42-45H,13-16H2/b9-6+/t24-,26+,29+,30-,31+,32-,33+,34-,35+/m0/s1 DOVKRLBLJULZLC-DFROKGSNSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccccc1 NPC43584 Visartiside D [(3S,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate CHEMBL1090413 46184805 UNPD84642 NPC43584 C20H26O11 442.15 -3.1918 2.45 0.832 11 6 175.37 14 3 31 2 InChI=1S/C20H26O11/c21-8-12-14(23)16(15(24)18(26)30-12)31-19-17(25)20(27,10-29-19)9-28-13(22)7-6-11-4-2-1-3-5-11/h1-7,12,14-19,21,23-27H,8-10H2/b7-6+/t12-,14-,15-,16+,17+,18+,19+,20-/m1/s1 YEXPNHYTWVYJNQ-XFDHTZIGSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccccc1)O NPC229600 Visartiside E [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate CHEMBL1082561 46184806 UNPD194573 NPC229600 C27H32O11 532.19 -2.874 3.22 3.83 11 5 164.37 16 4 38 2 InChI=1S/C27H32O11/c28-13-19-21(30)23(22(31)25(37-19)34-14-18-9-5-2-6-10-18)38-26-24(32)27(33,16-36-26)15-35-20(29)12-11-17-7-3-1-4-8-17/h1-12,19,21-26,28,30-33H,13-16H2/b12-11+/t19-,21-,22-,23+,24+,25-,26+,27-/m1/s1 MHNSACWVEAXCGK-JVYJMAPHSA-N OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccccc1)O NPC110063 Visartiside F [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate CHEMBL1077015 46184807 UNPD199429 NPC110063 C30H36O13 604.22 -2.9183 3.33 2.556 11 6 193.83 20 4 43 3 InChI=1S/C30H36O13/c1-38-21-11-9-19(14-20(21)32)8-5-13-39-28-25(35)26(24(34)22(15-31)42-28)43-29-27(36)30(37,17-41-29)16-40-23(33)12-10-18-6-3-2-4-7-18/h2-12,14,22,24-29,31-32,34-37H,13,15-17H2,1H3/b8-5+,12-10+/t22-,24-,25-,26+,27+,28-,29+,30-/m1/s1 BBTWTPYIAYLACY-NADHDMBGSA-N OC[C@H]1O[C@@H](OC/C=C/c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccccc1)O NPC190572 Visnagin 4-methoxy-7-methylfuro[3,2-g]chromen-5-one CHEMBL45176 6716 ZINC000000120179 NPC190572 C13H10O4 230.06 -0.27 2.45 1.538 1 0 48.67 3 3 17 0 InChI=1S/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3 NZVQLVGOZRELTG-UHFFFAOYSA-N COc1c2c(=O)cc(oc2cc2c1cco2)C NPC228978 Vitamin A Palmitate [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate CHEMBL1675 5280531 UNPD186200 33175 NPC228978 C36H60O2 524.46 0.4962 5.2 14.548 2 0 26.3 27 1 38 2 InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ VYGQUTWHTHXGQB-FFHKNEKCSA-N CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C NPC172937 Vitamin B2 7,8-dimethyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione CHEMBL1397833 6759 UNPD116686 NPC172937 C17H20N4O6 376.14 -2.2465 2.23 0.067 10 5 158.54 12 3 27 0 InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1 AUNGANRZJHBGPY-MBNYWOFBSA-N OC[C@@H]([C@@H]([C@@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)nc2O)C)O)O)O NPC242580 Vitamin E (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol CHEMBL47 14985 ZINC000004095858 32686 NPC242580 C29H50O2 430.38 3.2935 4.43 10.938 0 1 29.46 21 2 31 2 InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 GVJHHUAWPYXKBD-IEOSBIPESA-N C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C NPC471410 Viteagnusin F [(1R,2'S,3R,3'S,3'aR,4R,4aS,7'aR,8aS)-3',3'a-dihydroxy-2'-methoxy-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,6'-3,4,5,7a-tetrahydro-2H-furo[2,3-b]pyran]-1-yl] acetate CHEMBL2436608 44475041 NPC471410 C23H38O7 426.26 0.0245 3.22 3.882 7 2 94.45 11 4 30 0 InChI=1S/C23H38O7/c1-13-12-15(28-14(2)24)16-20(3,4)8-7-9-21(16,5)23(13)11-10-22(26)17(25)18(27-6)29-19(22)30-23/h13,15-19,25-26H,7-12H2,1-6H3/t13-,15-,16+,17-,18+,19+,21+,22-,23-/m1/s1 GSXSRLNHVCOZGT-XFUNCDTHSA-N CO[C@H]1O[C@@H]2[C@@]([C@@H]1O)(O)CC[C@@]1(O2)[C@H](C)C[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C NPC471411 Viteagnusin G [(1R,2'R,3R,3'S,3'aR,4R,4aS,7'aS,8aS)-3',3'a-dihydroxy-2'-methoxy-3,4a,8,8-tetramethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,6'-3,4,5,7a-tetrahydro-2H-furo[2,3-b]pyran]-1-yl] acetate CHEMBL2436609 44475044 NPC471411 C23H38O7 426.26 0.0245 3.22 3.882 7 2 94.45 11 4 30 0 InChI=1S/C23H38O7/c1-13-12-15(28-14(2)24)16-20(3,4)8-7-9-21(16,5)23(13)11-10-22(26)17(25)18(27-6)29-19(22)30-23/h13,15-19,25-26H,7-12H2,1-6H3/t13-,15-,16+,17-,18-,19-,21+,22-,23-/m1/s1 GSXSRLNHVCOZGT-BETHHPKWSA-N CO[C@@H]1O[C@H]2[C@@]([C@@H]1O)(O)CC[C@@]1(O2)[C@H](C)C[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C NPC324841 Viteagnusin I [(1R,3R,4R,4aS,8aS)-4-hydroxy-4-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate CHEMBL2436599 73349491 NPC324841 C22H34O6 394.24 0.4688 3.22 3.688 6 2 93.06 12 3 28 0 InChI=1S/C22H34O6/c1-13-11-16(27-14(2)23)18-20(3,4)8-6-9-21(18,5)22(13,26)10-7-15-12-17(24)28-19(15)25/h12-13,16,18-19,25-26H,6-11H2,1-5H3/t13-,16-,18+,19?,21+,22-/m1/s1 ZHDFOHJIRGVVGC-XEBAKSHNSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCC1=CC(=O)OC1O NPC58382 Vitecetin 2-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one CHEMBL3339151 21676154 UNPD196893 NPC58382 C18H16O8 360.08 -2.38 2.56 1.348 2 3 114.68 10 3 26 0 InChI=1S/C18H16O8/c1-23-9-6-10(19)14-12(7-9)26-17(18(25-3)16(14)22)8-4-11(20)15(21)13(5-8)24-2/h4-7,19-21H,1-3H3 LVDBEFRVSYPLRQ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(c(c2=O)OC)c1cc(O)c(c(c1)OC)O NPC18614 Vitedoamine A 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-1,2-dihydrobenzo[f]isoindol-3-one CHEMBL487008 11348702 ZINC000014883364 22549 NPC18614 C20H17NO5 351.11 -1.3184 3 1.902 2 3 91.51 8 4 26 0 InChI=1S/C20H17NO5/c1-25-17-6-10(3-4-15(17)22)19-12-8-16(23)18(26-2)7-11(12)5-13-14(19)9-21-20(13)24/h3-8,22-23H,9H2,1-2H3,(H,21,24) QVAJYPUWQBUWLN-UHFFFAOYSA-N COc1cc2cc3C(=NCc3c(c2cc1O)c1ccc(c(c1)OC)O)O NPC52475 Vitedoamine B 7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-dihydrobenzo[f]isoindol-1-one CHEMBL1079288 44478947 UNPD141695 NPC52475 C20H17NO5 351.11 -1.3184 3 1.902 2 3 91.51 8 4 26 0 InChI=1S/C20H17NO5/c1-25-16-6-10(3-4-14(16)22)18-13-8-15(23)17(26-2)7-11(13)5-12-9-21-20(24)19(12)18/h3-8,22-23H,9H2,1-2H3,(H,21,24) XMWQLKFMFCEWGA-UHFFFAOYSA-N COc1cc2cc3CN=C(c3c(c2cc1O)c1ccc(c(c1)OC)O)O NPC131329 Vitetrifolin D [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate CHEMBL2436600 11015016 29368 NPC131329 C24H38O5 406.27 1.6898 3.55 4.149 5 1 72.83 16 2 29 0 InChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23?,24-/m1/s1 JSGVRMXIAILPPO-FWPWNEHFSA-N C=CC(CC[C@]1(C)[C@H](C)[C@@H](OC(=O)C)[C@H](C2=C1CCCC2(C)C)OC(=O)C)(O)C NPC130665 Vitetrifolin G (2S,3S,4R)-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-2,3,6,7-tetrahydronaphthalen-2-ol CHEMBL2436604 10892069 28231 NPC130665 C20H32O2 304.24 2.3913 3.44 4.337 2 2 40.46 11 2 22 0 InChI=1S/C20H32O2/c1-7-19(5,22)11-12-20(6)14(2)17(21)13-16-15(20)9-8-10-18(16,3)4/h7,9,13-14,17,21-22H,1,8,10-12H2,2-6H3/t14-,17+,19?,20-/m1/s1 CYPPFALFRDZTNG-NBHCPLFVSA-N C=CC(CC[C@]1(C)[C@H](C)[C@@H](O)C=C2C1=CCCC2(C)C)(O)C NPC78987 Vitexdoin A (3R,4S)-6,7-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-3,4-dihydronaphthalene-2-carbaldehyde CHEMBL1079287 44478946 ZINC000049017435 NPC78987 C19H18O6 342.11 -2.1092 2.89 0.973 2 4 107.22 9 3 25 0 InChI=1S/C19H18O6/c1-25-18-6-10(2-3-15(18)22)19-13-7-17(24)16(23)5-11(13)4-12(8-20)14(19)9-21/h2-8,14,19,21-24H,9H2,1H3/t14-,19-/m0/s1 PNRPRUVCFFHMMC-LIRRHRJNSA-N O=CC1=Cc2cc(O)c(cc2[C@@H]([C@H]1CO)c1ccc(c(c1)OC)O)O NPC39361 Vitexdoin B 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-methoxynaphthalene-2-carbaldehyde CHEMBL1079037 44478948 UNPD101759 NPC39361 C19H16O5 324.1 -1.2166 3 2.629 1 2 75.99 8 3 24 0 InChI=1S/C19H16O5/c1-23-17-9-12(3-5-15(17)21)14-8-11(10-20)7-13-4-6-16(22)19(24-2)18(13)14/h3-10,21-22H,1-2H3 HWWOGKWMIOQRRX-UHFFFAOYSA-N O=Cc1cc2ccc(c(c2c(c1)c1ccc(c(c1)OC)O)OC)O NPC91694 Vitexdoin C 7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxynaphthalene-2-carbaldehyde CHEMBL1079038 44478949 UNPD146194 NPC91694 C19H16O5 324.1 -1.2166 3 2.84 1 2 75.99 8 3 24 0 InChI=1S/C19H16O5/c1-23-17-8-12(5-6-15(17)21)19-13(10-20)4-3-11-7-18(24-2)16(22)9-14(11)19/h3-10,21-22H,1-2H3 TWPBLWBNALQAFO-UHFFFAOYSA-N COc1cc2ccc(c(c2cc1O)c1ccc(c(c1)OC)O)C=O NPC70320 Vitexdoin D 3,7-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxynaphthalene-2-carbaldehyde CHEMBL1078523 44479220 UNPD166701 NPC70320 C19H16O6 340.09 -1.6769 2.89 2.095 1 3 96.22 9 3 25 0 InChI=1S/C19H16O6/c1-24-17-6-10(3-4-14(17)21)19-12-8-16(23)18(25-2)7-11(12)5-15(22)13(19)9-20/h3-9,21-23H,1-2H3 VEMAKQNXRTXQPD-UHFFFAOYSA-N COc1cc2cc(O)c(c(c2cc1O)c1ccc(c(c1)OC)O)C=O NPC3744 Vitexdoin E 1,6-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxynaphthalene-2-carbaldehyde CHEMBL1078524 44479221 UNPD117162 NPC3744 C19H16O6 340.09 -1.6769 2.89 2.306 1 3 96.22 9 3 25 0 InChI=1S/C19H16O6/c1-24-17-6-10(3-4-15(17)21)12-5-11(9-20)19(23)14-8-18(25-2)16(22)7-13(12)14/h3-9,21-23H,1-2H3 WFANYWPAAJRIFF-UHFFFAOYSA-N COc1cc2c(O)c(C=O)cc(c2cc1O)c1ccc(c(c1)OC)O NPC7349 Vitexilactone [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate CHEMBL517619 21636178 ZINC000031157139 22564 NPC7349 C22H34O5 378.24 0.8085 3.33 4.157 5 1 72.83 11 3 27 0 InChI=1S/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1 FBWWXAGANVJTLU-HEXLTJKYSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCC1=CC(=O)OC1 NPC209846 Vitexin 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one CHEMBL487417 5280441 ZINC000004245684 34447 NPC209846 C21H20O10 432.11 -4.1202 2.67 -0.508 6 7 177.14 10 4 31 1 InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 SGEWCQFRYRRZDC-VPRICQMDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O NPC111134 Vitisin A CHEMBL507409 16131430 UNPD72862 22568 NPC111134 C56H42O12 906.27 -4.809 6.3 8.796 0 10 220.76 17 11 68 2 InChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1+/t49-,50+,51+,54+,55-,56-/m1/s1 XAXVWWYPKOGXSY-DBHYGPPCSA-N Oc1ccc(cc1)[C@@H]1[C@@H](c2cc(ccc2O)/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(c2)O)[C@H](O3)c2ccc(cc2)O)c2cc(O)cc3c2[C@H](c2c1c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O NPC261896 Vitisinol B CHEMBL443866 11353654 UNPD69480 NPC261896 C35H26O8 574.16 -3.2926 4.43 4.916 1 6 147.68 10 7 43 1 InChI=1S/C35H26O8/c36-16-17-1-10-27(41)24(11-17)31-25-13-23(40)15-29-33(25)34(35(43-29)19-4-8-21(38)9-5-19)26-12-22(39)14-28(42)32(26)30(31)18-2-6-20(37)7-3-18/h1-16,30-31,34-35,37-42H/t30-,31+,34+,35-/m1/s1 LIOBMRCYNQGSIE-KLSCSJJOSA-N O=Cc1ccc(c(c1)[C@H]1c2cc(O)cc3c2[C@H](c2c([C@@H]1c1ccc(cc1)O)c(O)cc(c2)O)[C@H](O3)c1ccc(cc1)O)O NPC300603 Vitrofolal E 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxynaphthalene-2-carbaldehyde CHEMBL486412 10947295 ZINC000014883503 22578 NPC300603 C19H16O5 324.1 -1.2166 3 2.84 1 2 75.99 8 3 24 0 InChI=1S/C19H16O5/c1-23-18-7-12(3-4-16(18)21)14-6-11(10-20)5-13-8-19(24-2)17(22)9-15(13)14/h3-10,21-22H,1-2H3 ASJBFNXTDMUMBC-UHFFFAOYSA-N O=Cc1cc2cc(OC)c(cc2c(c1)c1ccc(c(c1)OC)O)O NPC137125 Vitrofolal F 3,6-dihydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxynaphthalene-2-carbaldehyde CHEMBL486413 11013229 ZINC000014883501 22579 NPC137125 C19H16O6 340.09 -1.6769 2.89 2.095 1 3 96.22 9 3 25 0 InChI=1S/C19H16O6/c1-24-16-6-10(3-4-14(16)21)18-13-8-15(22)17(25-2)7-11(13)5-12(9-20)19(18)23/h3-9,21-23H,1-2H3 FEHGMZDBZVCEBR-UHFFFAOYSA-N O=Cc1cc2cc(OC)c(cc2c(c1O)c1ccc(c(c1)OC)O)O NPC97072 Vittatine CHEMBL469648 443693 ZINC000004102401 NPC97072 C16H17NO3 271.12 -0.7618 2.78 0.989 2 1 41.93 1 5 20 0 InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m1/s1 RPAORVSEYNOMBR-RLCCDNCMSA-N O[C@@H]1C=C[C@]23[C@H](C1)N(CC2)Cc1c3cc2OCOc2c1 NPC96321 Voacangine CHEMBL182120 73255 ZINC000100392804 NPC96321 C22H28N2O3 368.21 -1.0545 3.33 3.286 4 1 54.56 7 3 27 0 InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14-,20-,22+/m0/s1 MMAYTCMMKJYIAM-RUGRQLENSA-N CC[C@H]1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cc(cc2)OC NPC474192 Voacristine CHEMBL463317 44566752 NPC474192 C22H28N2O4 384.2 -1.2772 3.22 2.045 5 2 74.79 8 3 28 0 InChI=1S/C22H28N2O4/c1-12(25)16-8-13-10-22(21(26)28-3)19-15(6-7-24(11-13)20(16)22)17-9-14(27-2)4-5-18(17)23-19/h4-5,9,12-13,16,20,23,25H,6-8,10-11H2,1-3H3/t12-,13-,16+,20-,22+/m0/s1 OYMQKBZMKFJPMH-DPOSBGKNSA-N COC(=O)[C@@]12C[C@H]3CN([C@H]1[C@H](C3)[C@@H](O)C)CCc1c2[nH]c2c1cc(cc2)OC NPC32867 Volkensiflavone 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one CHEMBL463023 23844069 ZINC000026183774 22593 NPC32867 C30H20O10 540.11 -3.8784 3.66 1.813 2 6 173.98 9 6 40 1 InChI=1S/C30H20O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,27,29,31-36H/t27-,29+/m1/s1 YOGANETYFUQWIM-PXJZQJOASA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)O NPC208307 Volvaltrate B [(1S,4aR,6S,7S,7aS)-6-acetyloxy-7-(chloromethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate CHEMBL1270648 49831716 ZINC000064513898 NPC208307 C27H41ClO11 576.23 0.1822 3.11 3.518 11 2 154.89 26 2 39 2 InChI=1S/C27H41ClO11/c1-14(2)8-20(30)38-22(16(5)6)24(32)35-11-18-12-36-25(39-21(31)9-15(3)4)23-26(18,33)10-19(37-17(7)29)27(23,34)13-28/h12,14-16,19,22-23,25,33-34H,8-11,13H2,1-7H3/t19-,22+,23-,25-,26-,27+/m0/s1 OEVPPNBQSYOUCV-PXKJKYEHSA-N ClC[C@@]1(O)[C@@H](OC(=O)C)C[C@]2([C@@H]1[C@@H](OC=C2COC(=O)[C@@H](C(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)O NPC281604 Vulpinic Acid methyl (2E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate CHEMBL463212 54690323 UNPD185098 NPC281604 C19H14O5 322.08 -0.5454 3 6.984 5 1 72.83 6 3 24 1 InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+ OMZRMXULWNMRAE-BMRADRMJSA-N COC(=O)/C(=C\1/OC(=O)C(=C1O)c1ccccc1)/c1ccccc1 NPC268317 Wallichinine 4-[(E)-1-(3,4-dimethoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one CHEMBL609160 5315280 22612 NPC268317 C22H26O5 370.18 1.3735 3.33 3.366 3 0 53.99 13 2 27 0 InChI=1S/C22H26O5/c1-7-8-17-14-22(27-6,21(26-5)13-18(17)23)15(2)11-16-9-10-19(24-3)20(12-16)25-4/h7,9-14H,1,8H2,2-6H3/b15-11+ VKYZYTYFGUQBLS-RVDMUPIBSA-N C=CCC1=CC(OC)(C(=CC1=O)OC)/C(=C/c1ccc(c(c1)OC)OC)/C NPC261994 Wangzaozin A CHEMBL2021467 70691853 39130 NPC261994 C20H30O4 334.21 -0.4941 3.22 1.541 4 3 77.76 6 4 24 0 InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12?,13+,14-,15+,17+,19-,20-/m0/s1 BAXVJERFBZODKZ-KYCDYYFSSA-N C=C1[C@@H]2CCC3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)CC[C@@H](C1(C)C)O NPC237635 Warangalone 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one CHEMBL458134 5379679 ZINC000014692080 22621 NPC237635 C25H24O5 404.16 1.1979 3.66 4.382 1 2 75.99 9 4 30 0 InChI=1S/C25H24O5/c1-14(2)5-10-18-23-17(11-12-25(3,4)30-23)21(27)20-22(28)19(13-29-24(18)20)15-6-8-16(26)9-7-15/h5-9,11-13,26-27H,10H2,1-4H3 HGHOPAZIUPORIN-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1occ(c2=O)c1ccc(cc1)O)O)C NPC2989 Warfarin 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CHEMBL1464 54678486 34666 NPC2989 C19H16O4 308.1 -0.732 3.11 5.519 3 1 63.6 6 3 23 1 InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 PJVWKTKQMONHTI-UHFFFAOYSA-N CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1 NPC86477 Wedelolactone 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one CHEMBL97453 5281813 ZINC000006483512 22640 NPC86477 C16H10O7 314.04 -1.6779 2.45 0.974 1 3 109.36 5 4 23 0 InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 XQDCKJKKMFWXGB-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O NPC166993 Weisiensin A CHEMBL486058 14355978 ZINC000028536335 22641 NPC166993 C26H36O9 492.24 -0.6306 3.33 1.068 9 2 136.43 14 4 35 0 InChI=1S/C26H36O9/c1-11-15-8-16(33-12(2)27)20-25(7)18(34-13(3)28)9-17(30)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1 QTLPNFQMZWBMDF-LYVLPCRDSA-N CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)[C@@H](OC(=O)C)C[C@@H](C([C@H]1[C@H]([C@@H]3OC(=O)C)O)(C)C)O)C(=O)C2=C NPC259166 Wighteone 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one CHEMBL393222 5281814 ZINC000005195795 NPC259166 C20H18O5 338.12 -0.1702 3.11 2.982 1 3 86.99 8 3 25 0 InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17-18(19(14)23)20(24)15(10-25-17)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3 KIMDVVKVNNSHGZ-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(cc1)O)C NPC142882 Wikstroelide E CHEMBL2376812 73347308 UNPD223414 NPC142882 C30H44O8 532.3 -2.8201 3.88 3.781 8 3 117.98 9 7 38 0 InChI=1S/C30H44O8/c1-15(2)26-13-17(4)30-20-23(26)36-28(37-26,38-30)12-10-8-6-7-9-11-16(3)19-18(5)22(32)29(34,21(19)30)25(33)27(14-31)24(20)35-27/h16-21,23-25,31,33-34H,1,6-14H2,2-5H3/t16-,17-,18+,19+,20-,21-,23-,24+,25-,26-,27+,28-,29-,30-/m1/s1 YTMZOVBDBJZQRD-RSRQXKISSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@@]45O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)[C@H]([C@@H]1[C@H](C)CCCCCCC5)C)[C@@H](C[C@@]3(O4)C(=C)C)C NPC167606 Withaferin A CHEMBL1221986 49864510 ZINC000064373300 NPC167606 C28H38O6 470.27 0.6416 3.88 3.987 6 2 96.36 9 6 34 0 InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21-,23-,24+,26+,27-,28+/m0/s1 DBRXOUCRJQVYJQ-BZMBVROXSA-N OCC1=C(C)C[C@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)C NPC50774 Withalongolide B CHEMBL1934452 56649344 UNPD205644 NPC50774 C28H38O6 470.27 0.6416 3.88 3.892 6 2 96.36 9 6 34 0 InChI=1S/C28H38O6/c1-14-11-21(33-25(32)15(14)2)16(3)18-5-6-19-17-12-24-28(34-24)23(31)8-7-22(30)27(28,13-29)20(17)9-10-26(18,19)4/h7-8,16-21,23-24,29,31H,5-6,9-13H2,1-4H3/t16-,17-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 OZBFGYQTKGOIKC-NSYRIIBJSA-N OC[C@@]12C(=O)C=C[C@@H]([C@@]32O[C@@H]3C[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@@H]1[C@@H]([C@H]1CC(=C(C(=O)O1)C)C)C)C)O NPC159456 Withalongolide D CHEMBL1934456 56926115 UNPD205648 NPC159456 C29H42O8 518.29 -0.8776 3.77 2.621 8 3 125.82 12 6 37 0 InChI=1S/C29H42O8/c1-14-9-21(36-26(34)17(14)12-30)15(2)18-5-6-19-16-10-24-29(37-24)25(33)22(35-4)11-23(32)28(29,13-31)20(16)7-8-27(18,19)3/h15-16,18-22,24-25,30-31,33H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1 XGLFAAWROSMYJO-QAYSIJLNSA-N CO[C@H]1CC(=O)[C@]2([C@]3([C@H]1O)O[C@@H]3C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1CC(=C(C(=O)O1)CO)C)C)C)CO NPC4021 Withalongolide E CHEMBL1934457 56926116 UNPD205647 NPC4021 C29H42O8 518.29 -0.5532 3.77 1.661 8 3 125.82 12 6 37 0 InChI=1S/C29H42O8/c1-13-8-20(36-26(34)16(13)12-30)14(2)17-6-7-18-15-9-23-29(37-23)25(33)21(35-5)10-22(32)28(29,4)24(15)19(31)11-27(17,18)3/h14-15,17-21,23-25,30-31,33H,6-12H2,1-5H3/t14-,15-,17+,18-,19-,20+,21-,23+,24+,25-,27+,28+,29-/m0/s1 JQCUJCHQCVDHTF-OAWRJLTLSA-N CO[C@H]1CC(=O)[C@]2([C@]3([C@H]1O)O[C@@H]3C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1CC(=C(C(=O)O1)CO)C)C)C)C NPC203702 Withalongolide G CHEMBL1934459 56926118 UNPD205649 NPC203702 C28H40O11S 584.23 -1.3349 3.22 1.234 11 4 188.57 13 6 40 1 InChI=1S/C28H40O11S/c1-13-8-20(37-25(33)16(13)11-29)14(2)17-4-5-18-15-9-23-28(38-23)24(32)21(39-40(34,35)36)10-22(31)27(28,12-30)19(15)6-7-26(17,18)3/h14-15,17-21,23-24,29-30,32H,4-12H2,1-3H3,(H,34,35,36)/t14-,15-,17+,18-,19-,20+,21-,23+,24-,26+,27-,28-/m0/s1 COBSTJNYJHEYIM-WQWZRYHASA-N OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(CO)C(=O)C[C@@H]([C@@H]3O)OS(=O)(=O)O)O2)C NPC316915 Withalongolide H CHEMBL1934460 56649370 NPC316915 C40H58O15 778.38 -2.3522 4.21 1.187 15 7 234.43 20 8 55 2 InChI=1S/C40H58O15/c1-16-12-24(17(2)21-6-7-22-19-13-28-40(55-28)27(43)9-8-26(42)39(40,5)23(19)10-11-38(21,22)4)52-35(49)20(16)15-50-36-33(48)31(46)34(25(14-41)53-36)54-37-32(47)30(45)29(44)18(3)51-37/h8-9,17-19,21-25,27-34,36-37,41,43-48H,6-7,10-15H2,1-5H3/t17-,18-,19-,21+,22-,23-,24+,25+,27-,28+,29-,30+,31+,32+,33+,34+,36+,37-,38+,39-,40+/m0/s1 KWSCHTSFNFDQSG-IPAGGVPOSA-N OC[C@H]1O[C@@H](OCC2=C(C)C[C@@H](OC2=O)[C@H]([C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3C[C@@H]3[C@]4([C@]2(C)C(=O)C=C[C@@H]4O)O3)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC470954 Withametelin (1R,5S,8R)-8-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one CHEMBL2333167 71718229 NPC470954 C28H36O4 436.26 2.0497 4.1 6.081 4 0 52.6 4 6 32 1 InChI=1S/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18-,19-,20-,21+,22-,23+,26-,27-,28-/m0/s1 QUGZOXCXHGEACS-FIPVAASQSA-N O=C1O[C@@H]2C[C@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2 NPC470960 Withametelin F CHEMBL2333592 71718234 NPC470960 C28H36O5 452.26 1.2225 3.99 4.574 5 0 65.13 4 7 33 0 InChI=1S/C28H36O5/c1-15-24(30)32-21-13-26(15,3)31-14-17(21)19-8-7-18-16-12-23-28(33-23)10-5-6-22(29)27(28,4)20(16)9-11-25(18,19)2/h5-6,16-21,23H,1,7-14H2,2-4H3/t16-,17-,18-,19+,20-,21+,23+,25-,26-,27-,28+/m0/s1 TWSTVCZSHMUIOQ-ZPRSOMTPSA-N O=C1O[C@@H]2C[C@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=CC3)O2 NPC470959 Withametelin O (1R,5S,8R)-8-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one CHEMBL2333591 71716989 NPC470959 C28H38O6 470.27 0.456 3.88 3.985 6 2 93.06 6 6 34 0 InChI=1S/C28H38O6/c1-15-24(31)34-21-13-26(15,3)33-14-17(21)19-8-7-18-16-12-23(30)28(32)10-5-6-22(29)27(28,4)20(16)9-11-25(18,19)2/h5-6,16-21,23,30,32H,1,7-14H2,2-4H3/t16-,17-,18-,19+,20-,21+,23+,25-,26-,27-,28-/m0/s1 QDXNBCJROMNCKV-YAZLIRBPSA-N O=C1O[C@@H]2C[C@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)C(=O)C=CC2)O)O NPC170538 Withanolide A CHEMBL445041 11294368 UNPD4363 22686 NPC170538 C28H38O6 470.27 1.1 3.88 2.786 6 2 96.36 9 6 34 0 InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1 DXWHOKCXBGLTMQ-SFQAJKIESA-N CC1=C(C)C(=O)O[C@H](C1)[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)(O)C NPC473274 Withanolide D CHEMBL390171 44423094 NPC473274 C28H40O6 472.28 0.9021 3.88 2.566 6 3 99.52 10 6 34 0 InChI=1S/C28H40O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-24,30-32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19?,21-,22+,23+,24?,25-,26-,27+,28+/m0/s1 SXRVZKCSEISBAO-LZNAQXCMSA-N OC1O[C@H](CC(=C1C)C)[C@@](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)C=C[C@@H]3O)O2)(O)C NPC470952 Withawrightolide CHEMBL2333165 71719425 NPC470952 C28H38O5 454.27 0.4578 3.99 4.216 5 1 72.83 5 7 33 0 InChI=1S/C28H38O5/c1-14-24(31)33-21-12-26(14,3)32-13-17(21)19-6-5-18-16-10-23(30)28-11-15(28)9-22(29)27(28,4)20(16)7-8-25(18,19)2/h15-21,23,30H,1,5-13H2,2-4H3/t15-,16+,17+,18+,19-,20+,21-,23-,25+,26-,27+,28-/m1/s1 RWZUJIPMFKTTKN-LWNWQIFTSA-N O=C1O[C@@H]2C[C@@](C1=C)(C)OC[C@H]2[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]23[C@]1(C)C(=O)C[C@@H]3C2)O NPC131624 Wogonin 5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one CHEMBL16171 5281703 ZINC000000899093 22702 NPC131624 C16H12O5 284.07 -1.476 2.67 2.719 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 XLTFNNCXVBYBSX-UHFFFAOYSA-N COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O NPC302610 Woorenoside Ii [(2R,3S)-7-methoxy-5-[(E)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-enyl]-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate CHEMBL453722 10326334 UNPD16509 22712 NPC302610 C30H38O13 606.23 -2.5152 3.33 1.268 8 4 171.83 22 4 43 1 InChI=1S/C30H38O13/c1-15(32)41-14-19-18-9-16(7-6-8-40-30-26(35)25(34)24(33)23(13-31)42-30)10-20(36-2)28(18)43-27(19)17-11-21(37-3)29(39-5)22(12-17)38-4/h6-7,9-12,19,23-27,30-31,33-35H,8,13-14H2,1-5H3/b7-6+/t19-,23-,24-,25+,26-,27+,30-/m1/s1 ZIFCIVGCLRSBBD-DSLKXWCTSA-N OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](COC(=O)C)[C@@H](O3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC173726 Woorenoside Iii [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate CHEMBL447277 10462037 UNPD96995 22713 NPC173726 C33H42O14 662.26 -2.2063 3.55 0.433 9 5 192.06 25 4 47 1 InChI=1S/C33H42O14/c1-17(8-9-34)32(39)45-16-25-26(36)27(37)28(38)33(46-25)44-10-6-7-18-11-20-21(15-35)29(47-30(20)22(12-18)40-2)19-13-23(41-3)31(43-5)24(14-19)42-4/h6-7,11-14,21,25-29,33-38H,1,8-10,15-16H2,2-5H3/b7-6+/t21-,25-,26-,27+,28-,29+,33-/m1/s1 NODYDDIWONUPOD-CTOQLXJKSA-N OCCC(=C)C(=O)OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](CO)[C@@H](O3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC241600 Woorenoside Iv [(2R,3S,4S,5R,6R)-6-[(E)-3-[(2R,3S)-3-(acetyloxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate CHEMBL454818 10101270 UNPD148240 22714 NPC241600 C35H44O15 704.27 -1.8272 3.66 1.173 10 4 198.13 27 4 50 1 InChI=1S/C35H44O15/c1-18(9-10-36)34(41)48-17-27-28(38)29(39)30(40)35(49-27)46-11-7-8-20-12-22-23(16-47-19(2)37)31(50-32(22)24(13-20)42-3)21-14-25(43-4)33(45-6)26(15-21)44-5/h7-8,12-15,23,27-31,35-36,38-40H,1,9-11,16-17H2,2-6H3/b8-7+/t23-,27-,28-,29+,30-,31+,35-/m1/s1 NKHJLZUONNNHMW-OWLKOJIMSA-N OCCC(=C)C(=O)OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](COC(=O)C)[C@@H](O3)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC228357 Woorenoside V [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate CHEMBL453226 10031791 UNPD179278 22715 NPC228357 C31H38O13 618.23 -2.563 3.44 0.358 9 6 193.83 22 4 44 2 InChI=1S/C31H38O13/c1-16(8-9-32)30(38)42-15-24-25(35)26(36)27(37)31(43-24)41-10-4-5-17-11-19-20(14-33)28(44-29(19)23(12-17)40-3)18-6-7-21(34)22(13-18)39-2/h4-7,11-13,20,24-28,31-37H,1,8-10,14-15H2,2-3H3/b5-4+/t20-,24-,25-,26+,27-,28+,31-/m1/s1 BCLYFWVPMVZSTR-DYDLCFMWSA-N OCCC(=C)C(=O)OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c3c(c2)[C@@H](CO)[C@@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC145722 Wuweizisu B CHEMBL402435 158103 ZINC000001531911 11466 NPC145722 C23H28O6 400.19 0.3993 3.33 4.483 0 0 55.38 10 4 29 0 InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m1/s1 RTZKSTLPRTWFEV-OLZOCXBDSA-N COc1cc2C[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 NPC173859 Xanifolia O54 (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,4R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-3,4-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol CHEMBL2058438 16085140 UNPD128961 NPC173859 C60H100O28 1268.64 -7.4598 4.98 0.549 28 18 456.44 41 10 88 3 InChI=1S/C60H100O28/c1-23-33(63)38(68)45(75)52(82-23)88-47-42(72)37(67)29(21-80-51-44(74)40(70)35(65)27(19-62)84-51)86-54(47)81-22-60-16-15-58(7)24(25(60)17-55(2,3)48(77)49(60)78)9-10-31-57(6)13-12-32(56(4,5)30(57)11-14-59(31,58)8)87-53-46(76)41(71)36(66)28(85-53)20-79-50-43(73)39(69)34(64)26(18-61)83-50/h9,23,25-54,61-78H,10-22H2,1-8H3/t23-,25-,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52-,53-,54+,57-,58+,59+,60-/m0/s1 AJRRWOVCBHARFJ-AZWHQXFYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)[C@H]([C@@H]3O)O)CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC287876 Xanthine 3,7-dihydropurine-2,6-dione CHEMBL1424 1188 UNPD4350 NPC287876 C5H4N4O2 152.03 -1.341 1.35 -1.065 4 3 94.92 2 2 11 0 InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) LRFVTYWOQMYALW-UHFFFAOYSA-N Oc1nc(O)c2c(n1)[nH]cn2 NPC193351 Xanthinosin (3aR,7S,8aS)-7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one CHEMBL257513 44453629 UNPD48795 33068 NPC193351 C15H20O3 248.14 0.6312 2.78 1.717 3 0 43.37 5 2 18 0 InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14-/m0/s1 AVFIYMSJDDGDBQ-FZZIBODNSA-N CC(=O)CCC1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C NPC266689 Xanthoangelol (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL494083 643007 UNPD8617 33431 NPC266689 C25H28O4 392.2 1.826 3.77 6.056 1 3 77.76 14 2 29 1 InChI=1S/C25H28O4/c1-17(2)5-4-6-18(3)7-13-21-24(28)16-14-22(25(21)29)23(27)15-10-19-8-11-20(26)12-9-19/h5,7-12,14-16,26,28-29H,4,6,13H2,1-3H3/b15-10+,18-7+ LRSMBOSQWGHYCW-MDGZPELGSA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/CCC=C(C)C NPC475042 Xanthoangelol B (E)-1-[2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL494082 10409180 NPC475042 C25H28O5 408.19 0.3694 3.66 4.071 2 4 97.99 15 2 30 0 InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+ NCHZAFAGBAEJJJ-BAYITLGHSA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/CCC(C(=C)C)O NPC470087 Xanthoangelol D (E)-1-[2-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL1711961 11302670 NPC470087 C21H22O5 354.15 -0.1695 3.22 3.19 2 3 86.99 12 2 26 0 InChI=1S/C21H22O5/c1-13(2)19(24)12-17-20(26-3)11-9-16(21(17)25)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,19,22,24-25H,1,12H2,2-3H3/b10-6+ YSOKENZJQWPLRA-UXBLZVDNSA-N COc1ccc(c(c1CC(C(=C)C)O)O)C(=O)/C=C/c1ccc(cc1)O NPC274109 Xanthoangelol F (E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL1722838 6479088 UNPD61186 NPC274109 C26H30O4 406.21 2.2345 3.88 6.575 1 2 66.76 15 2 30 1 InChI=1S/C26H30O4/c1-18(2)6-5-7-19(3)8-14-23-25(30-4)17-15-22(26(23)29)24(28)16-11-20-9-12-21(27)13-10-20/h6,8-13,15-17,27,29H,5,7,14H2,1-4H3/b16-11+,19-8+ XBFSDEKOTLYPJU-SXZUIPJJSA-N COc1ccc(c(c1C/C=C(/CCC=C(C)C)\C)O)C(=O)/C=C/c1ccc(cc1)O NPC470211 Xanthoangelol G (E)-1-[2-hydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL1823414 42607536 NPC470211 C26H30O5 422.21 0.7779 3.77 4.59 2 3 86.99 16 2 31 0 InChI=1S/C26H30O5/c1-17(2)23(28)14-6-18(3)5-12-22-25(31-4)16-13-21(26(22)30)24(29)15-9-19-7-10-20(27)11-8-19/h5,7-11,13,15-16,23,27-28,30H,1,6,12,14H2,2-4H3/b15-9+,18-5+ NYGYGFOLOACYGB-NKUGMWFWSA-N COc1ccc(c(c1C/C=C(/CCC(C(=C)C)O)\C)O)C(=O)/C=C/c1ccc(cc1)O NPC245760 Xanthochymol CHEMBL510949 NA UNPD960 NPC245760 C38H50O6 602.36 4.3237 4.98 9.685 4 3 111.9 23 3 44 2 InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28+,37+,38-/m1/s1 ZLMZRAYSIVLUPA-AKAMJVKKSA-N CC(=CC[C@@]12C(=O)C(=C([C@](C1=O)(C[C@H](C(=C)C)CCC(=C)C)C[C@@H](C2(C)C)CC=C(C)C)O)C(=O)c1ccc(c(c1)O)O)C NPC66349 Xanthogalenol (E)-1-[2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL466334 14309735 UNPD96789 NPC66349 C21H22O5 354.15 0.542 3.22 4.219 1 3 86.99 12 2 26 0 InChI=1S/C21H22O5/c1-13(2)4-10-16-19(26-3)12-18(24)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ ALGFNVZQNNGHPA-YRNVUSSQSA-N COc1cc(O)c(c(c1CC=C(C)C)O)C(=O)/C=C/c1ccc(cc1)O NPC249606 Xanthohumol (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL253896 639665 ZINC000005158937 43349 NPC249606 C21H22O5 354.15 0.542 3.22 3.79 1 3 86.99 12 2 26 0 InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+ ORXQGKIUCDPEAJ-YRNVUSSQSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)CC=C(C)C NPC263384 Xanthohumol B (E)-1-(3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL520430 9799506 NPC263384 C21H22O6 370.14 -0.8834 3.11 2.881 2 3 96.22 10 3 27 0 InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+ GUQGMEWOCKDLDE-RMKNXTFCSA-N COc1cc2OC(C)(C)C(Cc2c(c1C(=O)/C=C/c1ccc(cc1)O)O)O NPC226636 Xanthohumol C (E)-1-(5-hydroxy-7-methoxy-2,2-dimethylchromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL479351 10338075 UNPD22721 22747 NPC226636 C21H20O5 352.13 0.0327 3.22 3.72 1 2 75.99 9 3 26 0 InChI=1S/C21H20O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+ CVMUWVCGBFJJFI-RMKNXTFCSA-N COc1cc2OC(C)(C)C=Cc2c(c1C(=O)/C=C/c1ccc(cc1)O)O NPC321980 Xanthohumol D (E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL479500 10317069 NPC321980 C21H22O6 370.14 -0.6298 3.11 2.227 2 4 107.22 13 2 27 0 InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+ IIWLGOCXDBSFCM-RMKNXTFCSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)CC(C(=C)C)O NPC21350 Xanthohumol H (E)-1-[2,4-dihydroxy-3-(3-hydroxy-3-methylbutyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL470927 23250007 ZINC000014762520 22750 NPC21350 C21H24O6 372.16 -0.8836 3.11 2.893 2 4 107.22 14 2 27 0 InChI=1S/C21H24O6/c1-21(2,26)11-10-15-17(24)12-18(27-3)19(20(15)25)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,12,22,24-26H,10-11H2,1-3H3/b9-6+ HGZMVLUPBGGJMI-RMKNXTFCSA-N COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)CCC(O)(C)C NPC21305 Xanthokeismins A (E)-1-[2,4-dihydroxy-3-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL503569 24970763 UNPD126293 NPC21305 C25H28O5 408.19 0.8746 3.66 4.58 2 4 97.99 15 2 30 0 InChI=1S/C25H28O5/c1-17(5-4-16-25(2,3)30)6-12-20-23(28)15-13-21(24(20)29)22(27)14-9-18-7-10-19(26)11-8-18/h4,6-11,13-16,26,28-30H,5,12H2,1-3H3/b14-9+,16-4+,17-6+ QJCKCZSARZRFFO-OILXWVNISA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/C/C=C/C(O)(C)C NPC474772 Xanthokeismins B (E)-1-[(2S,3S)-2-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL482098 24970765 NPC474772 C25H28O7 440.18 -1.1802 3.44 2.986 4 5 127.45 15 3 32 0 InChI=1S/C25H28O7/c1-24(2,30)13-4-14-25(3,31)23-22(29)20-19(32-23)12-10-17(21(20)28)18(27)11-7-15-5-8-16(26)9-6-15/h4-13,22-23,26,28-31H,14H2,1-3H3/b11-7+,13-4+/t22-,23-,25?/m0/s1 SWONFSQDRVSFHS-VIUSQTLFSA-N Oc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)[C@H](O)[C@H](O2)C(C/C=C/C(O)(C)C)(O)C NPC474744 Xanthokeismins C (E)-1-[(2S,3S)-2-(2,5-dihydroxy-6-methylhept-6-en-2-yl)-3,4-dihydroxy-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL481120 24970764 NPC474744 C25H28O7 440.18 -1.2334 3.44 2.877 4 5 127.45 15 3 32 0 InChI=1S/C25H28O7/c1-14(2)18(27)12-13-25(3,31)24-23(30)21-20(32-24)11-9-17(22(21)29)19(28)10-6-15-4-7-16(26)8-5-15/h4-11,18,23-24,26-27,29-31H,1,12-13H2,2-3H3/b10-6+/t18?,23-,24-,25?/m0/s1 QVZYQQARMOXBPW-IRTNKAGMSA-N CC(=C)C(CCC([C@H]1Oc2c([C@@H]1O)c(O)c(cc2)C(=O)/C=C/c1ccc(cc1)O)(O)C)O NPC470210 Xanthokeistal A (E)-1-[3-[(E)-6,6-dimethoxy-3-methylhex-2-enyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one CHEMBL1823413 56666829 NPC470210 C24H28O6 412.19 -0.2452 3.44 4.005 3 3 96.22 16 2 30 0 InChI=1S/C24H28O6/c1-16(5-15-23(29-2)30-3)4-11-19-22(27)14-12-20(24(19)28)21(26)13-8-17-6-9-18(25)10-7-17/h4,6-10,12-14,23,25,27-28H,5,11,15H2,1-3H3/b13-8+,16-4+ ADTPLEJVNULKHA-BJRVJWNUSA-N COC(CC/C(=C/Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/C)OC NPC231018 Xanthomicrol 5-hydroxy-2-(4-hydroxyphenyl)-6,7,8-trimethoxychromen-4-one CHEMBL476121 73207 ZINC000001724067 22752 NPC231018 C18H16O7 344.09 -1.5796 2.67 1.198 1 2 94.45 9 3 25 0 InChI=1S/C18H16O7/c1-22-16-14(21)13-11(20)8-12(9-4-6-10(19)7-5-9)25-15(13)17(23-2)18(16)24-3/h4-8,19,21H,1-3H3 SAMBWAJRKKEEOR-UHFFFAOYSA-N COc1c(OC)c(OC)c(c2c1oc(cc2=O)c1ccc(cc1)O)O NPC35744 Xanthone xanthen-9-one CHEMBL186784 7020 ZINC000003860823 24294 NPC35744 C13H8O2 196.05 -0.4179 2.67 3.925 1 0 26.3 0 3 15 0 InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H JNELGWHKGNBSMD-UHFFFAOYSA-N O=c1c2ccccc2oc2c1cccc2 NPC44437 Xanthopurpurin 1,3-dihydroxyanthracene-9,10-dione CHEMBL372711 196978 ZINC000013481200 24796 NPC44437 C14H8O4 240.04 -1.4482 2.56 1.726 2 2 74.6 2 3 18 0 InChI=1S/C14H8O4/c15-7-5-10-12(11(16)6-7)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,15-16H WPWWKBNOXTZDQJ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)cccc1 NPC15819 Xanthotoxol 9-hydroxyfuro[3,2-g]chromen-7-one CHEMBL1192 65090 UNPD4727 NPC15819 C11H6O4 202.03 -0.3444 2.23 1.171 1 1 59.67 1 3 15 0 InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H JWVYQQGERKEAHW-UHFFFAOYSA-N O=c1ccc2c(o1)c(O)c1c(c2)cco1 NPC154176 Xanthoxyletin 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one CHEMBL501358 66548 ZINC000001668225 22761 NPC154176 C15H14O4 258.09 1.126 2.67 2.488 1 0 44.76 4 3 19 0 InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3 JSJIIHRNDMLJGK-UHFFFAOYSA-N COc1c2C=CC(Oc2cc2c1ccc(=O)o2)(C)C NPC305518 Xanthoxylin 1-(2-hydroxy-4,6-dimethoxyphenyl)ethanone CHEMBL450288 66654 UNPD154055 22762 NPC305518 C10H12O4 196.07 -0.8178 2.12 0.876 1 1 55.76 7 1 14 0 InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 FBUBVLUPUDBFME-UHFFFAOYSA-N COc1cc(OC)cc(c1C(=O)C)O NPC257188 Xanthyletin 2,2-dimethylpyrano[3,2-g]chromen-8-one CHEMBL303846 65188 ZINC000000338304 22765 NPC257188 C14H12O3 228.08 1.1778 2.67 2.932 1 0 35.53 2 3 17 0 InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3 QOTBQNVNUBKJMS-UHFFFAOYSA-N CC1(C)C=Cc2c(O1)cc1c(c2)ccc(=O)o1 NPC12175 Xenognosin B 7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)chromen-4-one CHEMBL253514 5280551 UNPD52833 22767 NPC12175 C16H12O5 284.07 -1.6391 2.67 2.031 1 2 75.99 5 3 21 0 InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3 XKHHKXCBFHUOHM-UHFFFAOYSA-N COc1ccc(c(c1)O)c1coc2c(c1=O)ccc(c2)O NPC69271 Xerantolide (3aS,5S,5aS,9aR)-5,8-dimethyl-1-methylidene-4,5,5a,6,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2,7-dione CHEMBL407710 442337 ZINC000004098229 22768 NPC69271 C15H18O3 246.13 1.2298 2.78 1.014 3 0 43.37 2 3 18 0 InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3/t7-,10-,12+,14-/m0/s1 UQNONRHPSCIIJO-BNYHBGRESA-N C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC2=C(C(=O)C[C@@H]12)C NPC78836 Xerophilusin A CHEMBL404203 44445773 22770 NPC78836 C22H28O7 404.18 -1.3618 3.11 1.682 7 2 102.29 7 3 29 0 InChI=1S/C22H28O7/c1-9-11-8-12(27-10(2)23)13-20-7-5-6-19(3,4)14(20)16(25)22(26)21(13,15(9)24)17(11)28-18(20)29-22/h11-14,16-18,25-26H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16-,17+,18-,20+,21-,22-/m0/s1 AFBNZCDGSSSCST-LKXIHEMSSA-N CC(=O)O[C@H]1C[C@H]2C(=C)C(=O)[C@@]34[C@@H]1[C@@]15CCCC([C@H]5[C@@H]([C@@]4(O[C@@H]1O[C@H]23)O)O)(C)C NPC157929 Xerophilusin B CHEMBL400341 44445767 22771 NPC157929 C20H26O5 346.18 -0.9746 3.11 2.183 5 2 75.99 4 3 25 0 InChI=1S/C20H26O5/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)14(22)20(23)19(11,13(9)21)15(10)24-16(18)25-20/h10-12,14-16,22-23H,1,4-8H2,2-3H3/t10-,11-,12+,14-,15+,16-,18+,19-,20-/m0/s1 ZKUQCTVJZQFAKY-KZAJDCQMSA-N C=C1[C@@H]2CC[C@@H]3[C@]4(C1=O)[C@@H]2O[C@@H]1[C@@]23CCCC([C@H]2[C@@H]([C@]4(O)O1)O)(C)C NPC145625 Xerophilusin D CHEMBL252120 44445775 22773 NPC145625 C20H26O6 362.17 -2.0653 3 0.418 6 3 96.22 4 4 26 0 InChI=1S/C20H26O6/c1-9-10-4-5-11-18-7-3-6-17(2)8-25-16(18)26-20(24,15(23)12(17)18)19(11,13(9)21)14(10)22/h10-12,14-16,22-24H,1,3-8H2,2H3/t10-,11-,12+,14+,15-,16-,17-,18+,19-,20-/m0/s1 AEKXPCBWZDPSDU-ODPFNFGWSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)O[C@H]2[C@@]43CCC[C@]([C@H]4[C@@H]1O)(CO2)C NPC300051 Xerophilusin F CHEMBL401393 44445779 ZINC000100076522 22775 NPC300051 C22H28O7 404.18 -2.2286 3.11 0.555 7 3 121.13 8 5 29 0 InChI=1S/C22H28O7/c1-9-11-8-12(29-10(2)23)13-20-7-5-6-19(3,4)14(20)17(26)22(28,18(20)27)21(13,15(9)24)16(11)25/h11-14,16,18,25,27-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,18-,20+,21-,22-/m0/s1 MOEKVDYJSLTUSU-PYEDPNNMSA-N CC(=O)O[C@H]1C[C@H]2C(=C)C(=O)[C@@]3([C@@H]1[C@]14CCCC([C@H]1C(=O)[C@@]3([C@H]4O)O)(C)C)[C@@H]2O NPC307660 Xerophilusin I CHEMBL252924 11057179 22777 NPC307660 C20H28O5 348.19 -1.1426 3.11 1.489 5 3 86.99 5 3 25 0 InChI=1S/C20H28O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h11-14,16,21,23-24H,1,4-9H2,2-3H3/t11-,12+,13-,14-,16+,18-,19+,20+/m1/s1 PXLVZESUZUOWAJ-RYZOWSHUSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)(C2)[C@@]1(O)OC[C@@]23[C@H](O)CCC([C@H]2[C@@H]1O)(C)C NPC272472 Xerophilusin Ii CHEMBL401391 23626809 UNPD198165 NPC272472 C20H26O6 362.17 -2.1478 3 0.602 6 3 111.9 6 4 26 0 InChI=1S/C20H26O6/c1-9-10-7-11(22)13-19(8-21)6-4-5-18(2,3)14(19)12(23)17(26)20(13,15(9)24)16(10)25/h8,10-14,16,22-23,25H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14+,16+,19+,20-/m0/s1 FXRPURAFXBTHQC-IMRIKLNESA-N O=C[C@]12CCCC([C@H]2[C@@H](C(=O)[C@]23[C@H]1[C@@H](O)C[C@H]([C@H]2O)C(=C)C3=O)O)(C)C NPC132668 Xerophilusin J CHEMBL1802178 636910 ZINC000032296439 NPC132668 C22H30O8 422.19 -1.9351 3 0.453 8 4 133.52 9 3 30 0 InChI=1S/C22H30O8/c1-9-11-5-6-12-20-13(29-10(2)23)7-8-19(3,4)14(20)17(26)22(28,30-18(20)27)21(12,15(9)24)16(11)25/h11-14,16-18,25-28H,1,5-8H2,2-4H3/t11-,12-,13-,14+,16+,17-,18+,20-,21-,22+/m0/s1 WASCTSNYBVCLTC-FTBLTNGBSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31[C@H](O)O[C@]([C@H]2O)([C@]12[C@H]3CC[C@H]([C@H]1O)C(=C)C2=O)O)(C)C NPC29505 Xerophilusin K CHEMBL400256 10971529 22779 NPC29505 C22H30O7 406.2 -1.7886 3.11 1.199 7 3 113.29 8 3 29 0 InChI=1S/C22H30O7/c1-10-12-8-13(29-11(2)23)14-20-7-5-6-19(3,4)15(20)18(26)22(27,28-9-20)21(14,16(10)24)17(12)25/h12-15,17-18,25-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,17+,18-,20+,21-,22-/m0/s1 PIEODUHIXJYOBG-VPKUEDJQSA-N CC(=O)O[C@H]1C[C@H]2C(=C)C(=O)[C@@]3([C@@H]1[C@@]14CCCC([C@H]4[C@@H]([C@@]3(OC1)O)O)(C)C)[C@@H]2O NPC473352 Xerophilusin N CHEMBL402260 44445776 NPC473352 C20H26O6 362.17 -1.35 3 1.195 6 3 104.06 5 3 26 0 InChI=1S/C20H26O6/c1-9-10-5-6-11-18-8-4-7-17(2,3)12(18)15(23)20(25,26-16(18)24)19(11,13(9)21)14(10)22/h10-12,14-15,22-23,25H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15-,18+,19-,20-/m0/s1 CGLKYUSLUAHYRT-JKFOIHFYSA-N C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC(=O)[C@@]23CCCC([C@H]2[C@@H]1O)(C)C NPC473406 Xerophilusin X1 CHEMBL413042 23626973 NPC473406 C23H34O8 438.23 -2.4854 3.11 0.771 8 3 122.52 11 3 31 0 InChI=1S/C23H34O8/c1-11(24)31-14-8-12-13(9-29-4)18(26)22(17(12)25)15(14)21-7-5-6-20(2,3)16(21)19(27)23(22,28)30-10-21/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13-,14-,15-,16+,17+,19-,21+,22+,23-/m0/s1 GRMLBPAIEMVEHI-WNMHGSSHSA-N COC[C@H]1[C@@H]2C[C@@H]([C@@H]3[C@](C1=O)([C@@H]2O)[C@@]1(O)OC[C@@]23CCCC([C@H]2[C@@H]1O)(C)C)OC(=O)C NPC473304 Xerophilusin Xii CHEMBL399080 44445751 NPC473304 C23H32O8 436.21 -1.7198 3.11 1.183 8 3 122.52 10 3 31 0 InChI=1S/C23H32O8/c1-10-12-9-13(30-11(2)24)14-21-8-6-7-20(3,4)15(21)18(27)23(28,31-19(21)29-5)22(14,16(10)25)17(12)26/h12-15,17-19,26-28H,1,6-9H2,2-5H3/t12-,13-,14-,15+,17+,18-,19-,21+,22-,23-/m0/s1 CWUBYYIFICODJA-DJZGZRMASA-N CO[C@H]1O[C@@]2(O)[C@H]([C@H]3[C@@]1(CCCC3(C)C)[C@H]1[C@]32C(=O)C(=C)[C@@H]([C@H]3O)C[C@@H]1OC(=O)C)O NPC60947 Xerophilusine I CHEMBL251919 23626808 UNPD198164 NPC60947 C20H26O6 362.17 -2.1616 3 -0.021 6 3 111.9 6 4 26 0 InChI=1S/C20H26O6/c1-9-10-7-11(22)13-19(8-21)6-4-5-18(2,3)14(19)12(23)17(26)20(13,15(9)24)16(10)25/h8,10-11,13-14,16-17,22,25-26H,1,4-7H2,2-3H3/t10-,11-,13-,14+,16+,17-,19+,20-/m0/s1 CRZJSWRUECBJFZ-KLWBOKAJSA-N O=C[C@]12CCCC([C@H]2C(=O)[C@@H]([C@]23[C@H]1[C@@H](O)C[C@H]([C@H]2O)C(=C)C3=O)O)(C)C NPC469485 Xylogranatin C methyl 3-[(1R,6R)-4-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]propanoate CHEMBL1080141 46878775 NPC469485 C30H36O10 556.23 0.5834 3.66 1.78 9 1 146.41 16 4 40 0 InChI=1S/C30H36O10/c1-16-20(7-8-23(33)37-6)28(3,4)14-19(25(16)35)27(39-17(2)31)30(36)21-13-24(34)40-26(18-10-12-38-15-18)29(21,5)11-9-22(30)32/h10,12-16,20,26-27,36H,7-9,11H2,1-6H3/t16-,20-,26+,27-,29-,30+/m1/s1 NASRTTMOGRRNNS-LUYHWAKQSA-N COC(=O)CC[C@@H]1[C@@H](C)C(=O)C(=CC1(C)C)[C@H]([C@@]1(O)C(=O)CC[C@@]2(C1=CC(=O)O[C@H]2c1cocc1)C)OC(=O)C NPC304659 Xylopine CHEMBL227689 44422616 ZINC000001565063 22802 NPC304659 C18H17NO3 295.12 -0.4957 3 2.369 1 1 39.72 2 5 22 0 InChI=1S/C18H17NO3/c1-20-12-2-3-13-11(6-12)7-14-16-10(4-5-19-14)8-15-18(17(13)16)22-9-21-15/h2-3,6,8,14,19H,4-5,7,9H2,1H3/t14-/m0/s1 RFWCCZDSXIZJMF-AWEZNQCLSA-N COc1ccc2c(c1)C[C@H]1c3c2c2OCOc2cc3CCN1 NPC474654 Yadanziolide A CHEMBL478566 44584514 NPC474654 C20H26O10 426.15 -3.5791 2.56 -1.196 10 6 173.98 9 5 30 1 InChI=1S/C20H26O10/c1-7-3-9(22)13(24)17(2)8(7)4-10-18-6-29-19(5-21,14(25)11(23)12(17)18)20(18,28)15(26)16(27)30-10/h3,8,10-15,21,23-26,28H,4-6H2,1-2H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19-,20-/m0/s1 QXKKRGMRXXMDDP-MEBQBWJOSA-N OC[C@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C NPC122033 Yadanziolide B CHEMBL1923105 11744055 ZINC000070457460 28355 NPC122033 C20H26O11 442.15 -4.3454 2.45 -2.226 11 7 194.21 10 5 31 2 InChI=1S/C20H26O11/c1-6-3-7(22)12(25)17(2)8(6)9(23)15-18-5-30-19(4-21,13(26)10(24)11(17)18)20(18,29)14(27)16(28)31-15/h3,8-15,21,23-27,29H,4-5H2,1-2H3/t8-,9-,10-,11-,12-,13+,14+,15-,17+,18+,19-,20+/m1/s1 QPBBQXZJTIVCTO-VWXLKGNHSA-N OC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4[C@@H]([C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C)O NPC49451 Yadanziolide C CHEMBL469501 44593590 ZINC000042890050 NPC49451 C20H26O8 394.16 -1.98 2.78 -0.441 8 4 133.52 7 5 28 0 InChI=1S/C20H26O8/c1-7-4-9(21)15(24)18(2)8(7)5-10-20-6-27-19(3,16(25)11(22)13(18)20)14(20)12(23)17(26)28-10/h4,8,10-16,22-25H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15+,16-,18-,19-,20+/m0/s1 KDVYRSSTPWSAJC-GGUABDNCSA-N O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H]([C@H]1O)[C@](C)(OC4)[C@H]([C@@H]3O)O)C)O)C NPC470776 Yadanzioside D CHEMBL2228445 76318697 NPC470776 C23H30O11 482.18 -2.0627 2.78 -0.655 11 4 169.05 12 5 34 1 InChI=1S/C23H30O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10-18,25-28H,6-7H2,1-4H3/t10-,11-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23+/m0/s1 TWCMVXMQHSVIOJ-VGYYKMHRSA-N COC(=O)[C@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)[C@@H](O)C=C2C NPC471089 Yadanzioside G CHEMBL2368538 73354401 NPC471089 C36H48O18 768.28 -2.7036 3.44 -0.671 18 6 271.34 24 6 54 3 InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h8,10,14,16,18-19,22-29,31,37,41-45H,9,11-12H2,1-7H3/b13-8+/t14-,16-,18+,19+,22+,23-,24+,25+,26+,27+,28+,29-,31+,34-,35+,36+/m0/s1 YNYBTCKMNHXXGZ-FIHJRPEFSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(OC(=O)C)(C)C)\C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC87662 Yadanzioside I CHEMBL506706 10484290 22852 NPC87662 C29H38O16 642.22 -3.9243 2.89 -1.714 16 6 245.04 17 6 45 2 InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)44-14)42-10(2)31)23(37)18(36)21(28)27(11,3)6-12(32)19(9)45-25-17(35)16(34)15(33)13(7-30)43-25/h11,13-18,20-23,25,30,33-37H,5-8H2,1-4H3/t11-,13+,14+,15+,16-,17+,18+,20+,21+,22+,23-,25-,27-,28+,29+/m0/s1 QVXFIBXCQCYPLP-WQZWDNGFSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC251998 Yadanzioside L CHEMBL2367702 10032831 22855 NPC251998 C34H46O17 726.27 -2.9929 3.33 -1.659 17 7 265.27 22 6 51 2 InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(37)50-24-26-33-11-47-34(26,30(44)46-6)27(42)22(41)25(33)32(5)9-15(36)23(13(2)14(32)8-17(33)49-28(24)43)51-29-21(40)20(39)19(38)16(10-35)48-29/h7,14,16-17,19-22,24-27,29,35,38-42,45H,8-11H2,1-6H3/b12-7+/t14-,16+,17+,19+,20-,21+,22+,24+,25+,26+,27-,29-,32-,33+,34+/m0/s1 VQXORSYVERYBCU-VHHACQDSSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(O)(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC102465 Yadanzioside-M CHEMBL2368274 21115200 UNPD58563 NPC102465 C34H40O16 704.23 -4.024 3.44 1.28 16 6 245.04 17 7 50 2 InChI=1S/C34H40O16/c1-13-15-9-18-33-12-46-34(31(44)45-3,26(33)24(29(43)49-18)50-28(42)14-7-5-4-6-8-14)27(41)23(40)25(33)32(15,2)10-16(19(13)36)47-30-22(39)21(38)20(37)17(11-35)48-30/h4-8,10,13,15,17-18,20-27,30,35,37-41H,9,11-12H2,1-3H3/t13-,15-,17+,18+,20+,21-,22+,23+,24+,25+,26+,27-,30+,32-,33+,34-/m0/s1 QHFGKHHBXLUOJV-ROCAPRSOSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)c2ccccc2)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC109637 Yangonin 4-methoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-2-one CHEMBL1098658 5281575 ZINC000000899671 22866 NPC109637 C15H14O4 258.09 0.2084 2.67 3.379 3 0 44.76 6 2 19 0 InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+ XLHIYUYCSMZCCC-VMPITWQZSA-N COc1ccc(cc1)/C=C/c1cc(OC)cc(=O)o1 NPC474470 Yemenine A CHEMBL469438 44559492 NPC474470 C18H19NO5 329.13 -1.149 2.78 0.699 4 1 68.23 4 5 24 0 InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17-,18+/m0/s1 NWAYYOQRSAEORM-GYIHYUDTSA-N CC(=O)O[C@H]1C=C[C@@]23[C@H](C1)N(C[C@@H]2O)Cc1c3cc2OCOc2c1 NPC5173 Yinyanghuo A 5,7-dihydroxy-2-[8-(2-hydroxy-3-methylbut-3-enyl)-2,2-dimethylchromen-6-yl]chromen-4-one CHEMBL462969 5315393 22892 NPC5173 C25H24O6 420.16 0.1892 3.55 2.874 2 3 96.22 10 4 31 0 InChI=1S/C25H24O6/c1-13(2)18(27)9-16-8-15(7-14-5-6-25(3,4)31-24(14)16)21-12-20(29)23-19(28)10-17(26)11-22(23)30-21/h5-8,10-12,18,26-28H,1,9H2,2-4H3 ZAUWPDSVLSOCDG-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(CC(C(=C)C)O)c2c(c1)C=CC(O2)(C)C NPC224714 Yinyanghuo B 5,7-dihydroxy-2-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-5-(3-methylbut-2-enyl)phenyl]chromen-4-one CHEMBL457168 5315394 22893 NPC224714 C25H26O6 422.17 0.6985 3.55 2.944 2 4 107.22 13 3 31 0 InChI=1S/C25H26O6/c1-13(2)5-6-15-7-16(8-17(25(15)30)9-19(27)14(3)4)22-12-21(29)24-20(28)10-18(26)11-23(24)31-22/h5,7-8,10-12,19,26-28,30H,3,6,9H2,1-2,4H3 FIZBURLMLRCZTA-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)CC(C(=C)C)O)c1cc(=O)c2c(o1)cc(cc2O)O)C NPC49196 Yohimbine methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate CHEMBL15245 8969 ZINC000003860825 NPC49196 C21H26N2O3 354.19 -1.212 3.22 2.857 5 2 65.56 4 5 26 0 InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 BLGXFZZNTVWLAY-SCYLSFHTSA-N COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1 NPC100017 Yuanhuadine CHEMBL1911631 6440572 ZINC000070450955 22914 NPC100017 C32H42O10 586.28 -0.6429 3.88 2.722 10 3 144.28 18 6 42 0 InChI=1S/C32H42O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h11-15,19,21-22,24-27,33,36-37H,2,7-10,16H2,1,3-6H3/b12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1 NHELFTYSELEEFD-SVAWBNMMSA-N CCCCC/C=C/C=C/[C@@]12O[C@H]3[C@](O1)(C(=C)C)[C@@H]([C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)OC(=O)C NPC66193 Yuanhuaoate B CHEMBL2376823 73348816 30247 NPC66193 C34H36O11 620.23 -1.7978 3.99 4.882 11 5 172.21 14 7 45 1 InChI=1S/C34H36O11/c1-17(2)32-26(42-28(38)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,41)29(39)30(40,16-35)25(37)23(33)27(32)43-34(44-32,45-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,37,39-41H,1,16H2,2-4H3/t19-,22-,23+,25+,26-,27-,29-,30-,31-,32+,33+,34?/m1/s1 VVQJQELTMRCJIO-UTJZZAJOSA-N OC[C@@]1(O)[C@@H](O)[C@H]2[C@H]3OC4(O[C@]2([C@H]2[C@@]([C@@H]1O)(O)C(=O)C(=C2)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 NPC251139 Yuanhuaoate E CHEMBL2376825 73348817 UNPD181127 NPC251139 C37H46O11 666.3 -2.0983 4.32 4.684 11 5 183.35 22 5 48 2 InChI=1S/C37H46O11/c1-6-7-8-9-10-11-15-18-26(39)46-31-27-30-34(20-38,48-30)33(42)37(45)25(19-22(4)28(37)40)36(27,44)23(5)29(35(31,43)21(2)3)47-32(41)24-16-13-12-14-17-24/h10-19,23,25,27,29-31,33,38,42-45H,2,6-9,20H2,1,3-5H3/b11-10+,18-15+/t23-,25+,27+,29-,30+,31-,33-,34+,35+,36+,37-/m1/s1 CVBJNFGURGOCOF-INWCUTKTSA-N CCCCC/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@@H]3O[C@]3(CO)[C@H]([C@]3([C@H]([C@@]2(O)[C@@H]([C@H]([C@@]1(O)C(=C)C)OC(=O)c1ccccc1)C)C=C(C3=O)C)O)O NPC186746 Yuanhuatin CHEMBL1096217 46886775 22917 NPC186746 C34H38O10 606.25 -2.644 4.1 4.52 9 3 144.28 13 7 44 0 InChI=1S/C34H38O10/c1-18(2)33-26(42-29(37)21-11-7-5-8-12-21)20(4)34(43-22-13-9-6-10-14-22)23-15-19(3)25(36)32(23,39)30(38)31(16-35)27(44-31)24(34)28(33)40-17-41-33/h5-14,19-20,23-24,26-28,30,35,38-39H,1,15-17H2,2-4H3/t19?,20-,23-,24+,26-,27+,28-,30-,31+,32-,33+,34+/m1/s1 YIDJXVBIMGGUNX-DSFRSVAISA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OCO[C@@]3(C(=C)C)[C@@H]([C@H]([C@@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(C1)C)Oc1ccccc1)C)OC(=O)c1ccccc1 NPC129827 Yuankanin 2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one CHEMBL3121247 157000 ZINC000085646110 34035 NPC129827 C27H30O14 578.16 -4.4591 2.89 -0.316 10 7 214.06 15 5 41 1 InChI=1S/C27H30O14/c1-36-13-6-17-20(14(29)8-16(39-17)11-2-4-12(28)5-3-11)18(7-13)40-27-25(35)23(33)22(32)19(41-27)10-38-26-24(34)21(31)15(30)9-37-26/h2-8,15,19,21-28,30-35H,9-10H2,1H3/t15-,19-,21+,22-,23+,24-,25-,26+,27-/m1/s1 ZKIXACXWZQFVAB-MUCJXJSVSA-N COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1)oc(cc2=O)c1ccc(cc1)O NPC167891 Yuexiandajisu F (2R,3R,4bR,7R,8aR,10aR)-7-ethenyl-1,1,4b,7-tetramethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-2,3-diol CHEMBL3234207 90670331 UNPD21191 NPC167891 C20H32O2 304.24 1.9371 3.44 5.559 2 2 40.46 7 3 22 1 InChI=1S/C20H32O2/c1-6-19(4)9-10-20(5)13(12-19)7-8-14-15(20)11-16(21)17(22)18(14,2)3/h6,11,13-14,16-17,21-22H,1,7-10,12H2,2-5H3/t13-,14-,16-,17+,19-,20-/m1/s1 FPJMLNAVZWUNGU-VRSGAVDSSA-N C=C[C@]1(C)CC[C@@]2([C@@H](C1)CC[C@@H]1C2=C[C@@H](O)[C@@H](C1(C)C)O)C NPC290955 Yunnacoronarin D (4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one CHEMBL511204 12187321 UNPD79781 22932 NPC290955 C20H26O3 314.19 0.6437 3.33 3.982 2 1 50.44 7 3 23 0 InChI=1S/C20H26O3/c1-19(2)8-4-9-20(3)16(6-5-14-7-10-23-13-14)15(12-21)11-17(22)18(19)20/h5-7,10-11,13,16,18,21H,4,8-9,12H2,1-3H3/b6-5+/t16-,18-,20+/m0/s1 WXFNTSIVLQOLIB-CMJFGQFFSA-N OCC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C NPC37603 Yunnanxane CHEMBL245750 11226788 22935 NPC37603 C31H46O9 562.31 1.1782 3.88 3.585 9 1 125.43 20 3 40 0 InChI=1S/C31H46O9/c1-15-13-23(40-29(36)16(2)18(4)32)27-28(39-21(7)35)26-17(3)22(37-19(5)33)11-12-31(26,10)14-24(38-20(6)34)25(15)30(27,8)9/h16,18,22-24,26-28,32H,3,11-14H2,1-2,4-10H3/t16?,18?,22-,23-,24-,26-,27-,28-,31-/m0/s1 FMPIEMVVEJGMCY-IRWPHOLZSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)C[C@@H](C2=C(C[C@@H]([C@@H]1C2(C)C)OC(=O)C(C(O)C)C)C)OC(=O)C)OC(=O)C NPC308197 Zanthosimuline 2,6-dimethyl-2-(4-methylpent-3-enyl)-3,4-dihydropyrano[3,2-c]quinolin-5-one CHEMBL512156 44559726 22953 NPC308197 C20H25NO2 311.19 1.6788 3.33 4.976 3 0 29.54 7 3 23 0 InChI=1S/C20H25NO2/c1-14(2)8-7-12-20(3)13-11-16-18(23-20)15-9-5-6-10-17(15)21(4)19(16)22/h5-6,8-10H,7,11-13H2,1-4H3 CHEBZMPFNARXFP-UHFFFAOYSA-N CC(=CCCC1(C)CCc2c(O1)c1ccccc1n(c2=O)C)C NPC105137 Zanthpodocarpin B (6R,7S)-6-[(3R,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-7a-[4-[(3R,3aS,6S,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-7-hydroxy-6,7-dihydro-1,3-benzodioxol-5-one CHEMBL1642567 50941633 40226 NPC105137 C41H44O14 760.27 -4.1052 4.43 1.966 8 2 159.06 16 9 55 0 InChI=1S/C41H44O14/c1-45-29-9-6-21(12-32(29)47-3)38-25-17-52-39(26(25)18-51-38)35-28(43)14-34-41(40(35)44,54-19-53-34)55-30-10-7-22(13-33(30)48-4)37-24-16-49-36(23(24)15-50-37)20-5-8-27(42)31(11-20)46-2/h5-14,23-26,35-40,42,44H,15-19H2,1-4H3/t23-,24-,25+,26+,35+,36+,37-,38+,39-,40+,41?/m1/s1 RQIZMJRFMKUWCE-XBYYPRNESA-N COc1cc(ccc1OC12OCOC1=CC(=O)[C@H]([C@@H]2O)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc(c(c1)OC)OC)[C@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc(c(c1)OC)O NPC214919 Zapotin 2-(2,6-dimethoxyphenyl)-5,6-dimethoxychromen-4-one CHEMBL375582 629965 UNPD30717 NPC214919 C19H18O6 342.11 -0.7108 2.89 2.68 1 0 63.22 9 3 25 0 InChI=1S/C19H18O6/c1-21-12-6-5-7-13(22-2)18(12)16-10-11(20)17-14(25-16)8-9-15(23-3)19(17)24-4/h5-10H,1-4H3 PBQMALAAFQMDSP-UHFFFAOYSA-N COc1cccc(c1c1cc(=O)c2c(o1)ccc(c2OC)OC)OC NPC203230 Z-Astringin (2S,3R,4S,5S,6R)-2-[3-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL469920 16040016 UNPD28302 NPC203230 C20H22O9 406.13 -3.1203 2.67 1.583 5 7 160.07 12 3 29 1 InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1 PERPNFLGJXUDDW-BUFXCDORSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C\c3ccc(c(c3)O)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC30594 Z-Butylidenephthalide (3Z)-3-butylidene-2-benzofuran-1-one CHEMBL249592 642376 ZINC000001573356 43282 NPC30594 C12H12O2 188.08 -0.0512 2.56 4.128 2 0 26.3 3 2 14 0 InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8- WMBOCUXXNSOQHM-FLIBITNWSA-N CCC/C=C/1\OC(=O)c2c1cccc2 NPC37005 Zedoalactone A (3aR,5S,5aS,8S,8aS)-5,8-dihydroxy-1,5,8-trimethyl-4,5a,6,7,8a,9-hexahydro-3aH-azuleno[6,5-b]furan-2-one CHEMBL2386516 15226639 UNPD75270 NPC37005 C15H22O4 266.15 0.4415 2.67 0.881 4 2 66.76 5 3 19 0 InChI=1S/C15H22O4/c1-8-9-6-11-10(4-5-14(11,2)17)15(3,18)7-12(9)19-13(8)16/h10-12,17-18H,4-7H2,1-3H3/t10-,11-,12+,14-,15-/m0/s1 BQDXDGDOYPUUOD-QIRZIZBZSA-N O=C1O[C@H]2C(=C1C)C[C@H]1[C@@H]([C@@](C2)(C)O)CC[C@]1(C)O NPC40821 Zedoalactone B (5R,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one CHEMBL2386514 15226640 UNPD136507 22962 NPC40821 C15H20O5 280.13 -0.1818 2.56 0.379 5 3 86.99 6 3 20 0 InChI=1S/C15H20O5/c1-8-9-6-11-13(2,17)4-5-15(11,19)14(3,18)7-10(9)20-12(8)16/h7,11,17-19H,4-6H2,1-3H3/t11-,13+,14-,15-/m1/s1 HPNXJLIPUVXDNH-FAAHXZRKSA-N CC1=C2C[C@@H]3[C@@](C)(O)CC[C@@]3([C@](C=C2OC1=O)(C)O)O NPC272293 Zedoalactone D (5S,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one CHEMBL2386515 44225284 ZINC000085928413 NPC272293 C15H20O5 280.13 -0.1818 2.56 0.379 5 3 86.99 6 3 20 0 InChI=1S/C15H20O5/c1-8-9-6-11-13(2,17)4-5-15(11,19)14(3,18)7-10(9)20-12(8)16/h7,11,17-19H,4-6H2,1-3H3/t11-,13+,14+,15-/m1/s1 HPNXJLIPUVXDNH-UQOMUDLDSA-N CC1=C2C[C@@H]3[C@@](C)(O)CC[C@@]3([C@@](C=C2OC1=O)(C)O)O NPC290052 Zedoarolide B (3aS,5S,5aS,8S,8aS)-3a,5,8-trihydroxy-1,5,8-trimethyl-4,5a,6,7,8a,9-hexahydroazuleno[6,5-b]furan-2-one CHEMBL2386518 73353446 ZINC000095919482 22966 NPC290052 C15H22O5 282.15 0.0516 2.56 -0.004 5 3 86.99 6 3 20 0 InChI=1S/C15H22O5/c1-8-10-6-11-9(4-5-13(11,2)17)14(3,18)7-15(10,19)20-12(8)16/h9,11,17-19H,4-7H2,1-3H3/t9-,11-,13-,14-,15-/m0/s1 DXGIJGSOOPTGDC-LCLLMFOLSA-N O=C1O[C@@]2(C(=C1C)C[C@H]1[C@@H]([C@@](C2)(C)O)CC[C@]1(C)O)O NPC216921 Zerumbone (2E,6E,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one CHEMBL245412 5470187 ZINC000028878195 22968 NPC216921 C15H22O 218.17 3.4791 3 4.143 1 0 17.07 4 1 16 0 InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ GIHNTRQPEMKFKO-SKTNYSRSSA-N C/C/1=C\CC(C)(C)/C=C/C(=O)/C(=C/CC1)/C NPC294304 Zerumbone Epoxide (1R,4E,7E,11R)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one CHEMBL512339 11368318 ZINC000101165019 22969 NPC294304 C15H22O2 234.16 2.4494 2.89 2.706 2 0 29.6 4 2 17 0 InChI=1S/C15H22O2/c1-11-6-5-8-15(4)13(17-15)10-14(2,3)9-7-12(11)16/h6-7,9,13H,5,8,10H2,1-4H3/b9-7+,11-6+/t13-,15-/m1/s1 UXYYOHOTPOQJPD-OEPOZYLCSA-N O=C1/C=C/C(C)(C)C[C@@H]2[C@@](CC/C=C/1\C)(O2)C NPC75485 Zerumin A (Z)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formylpent-3-enoic acid CHEMBL2332435 11723433 ZINC000031167008 NPC75485 C20H30O3 318.22 1.5285 3.33 6.228 3 1 54.37 9 2 23 1 InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7-/t16-,17-,20+/m0/s1 ZAWWSYIDZKWRAI-DTFKRFDDSA-N O=C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/CC(=O)O NPC250999 Zinc;1-Oxidopyridine-2-Thione zinc;1-oxidopyridine-2-thione CHEMBL3392049 3005837 22986 NPC250999 2C5H4NOS.Zn 126 -0.2219 1.68 -0.298 0 0 58.39 1 1 8 0 InChI=1S/2C5H4NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2 PICXIOQBANWBIZ-UHFFFAOYSA-N S=c1ccccn1[O-].S=c1ccccn1[O-].[Zn+2] NPC85799 Z-Piceid (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol CHEMBL509386 10178463 UNPD22828 NPC85799 C20H22O8 390.13 -2.66 2.78 2.328 5 6 139.84 11 3 28 1 InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19-,20-/m1/s1 HSTZMXCBWJGKHG-BUFXCDORSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C\c3ccc(cc3)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC311769 Z-Salignone (3S,5S,8R,9S,10S,13S,14S,17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-16-one CHEMBL2087211 70697323 UNPD220814 NPC311769 C23H37NO 343.29 1.3729 3.77 5.92 2 0 20.31 6 4 25 1 InChI=1S/C23H37NO/c1-6-18-21(25)14-20-17-8-7-15-13-16(24(4)5)9-11-22(15,2)19(17)10-12-23(18,20)3/h6,15-17,19-20H,7-14H2,1-5H3/b18-6+/t15-,16-,17+,19-,20-,22-,23+/m0/s1 MPLJLEJJNOUMDO-QXFDKJJLSA-N C/C=C/1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)N(C)C NPC308885 Zucapsaicin (Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide CHEMBL313971 1548942 UNPD70594 NPC308885 C18H27NO3 305.2 -0.0512 3 4.651 2 2 62.05 14 1 22 0 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6- YKPUWZUDDOIDPM-VURMDHGXSA-N COc1cc(CN=C(CCCC/C=C\C(C)C)O)ccc1O NPC255253 Zuclomiphene 2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine CHEMBL167779 1548955 25066 NPC255253 C26H28ClNO 405.19 1.2286 3.99 9.846 1 0 12.47 12 3 29 1 InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25- GKIRPKYJQBWNGO-QPLCGJKRSA-N CCN(CCOc1ccc(cc1)/C(=C(/c1ccccc1)\Cl)/c1ccccc1)CC NPC100005 n.a. (2S,3R,4S,5R)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol 101412375 UNPD187064 C53H86O20 1042.571245 -2.4156 5.09 3.625 20 10 294.6 12 9 73 3 InChI=1S/C53H86O20/c1-23(2)18-25-19-26(45(64-9)68-25)27-12-16-53(8)29-10-11-33-50(4,5)34(14-15-51(33,6)28(29)13-17-52(27,53)7)70-49-44(43(38(60)32(20-54)69-49)72-47-40(62)37(59)31(56)22-66-47)73-48-41(63)42(35(57)24(3)67-48)71-46-39(61)36(58)30(55)21-65-46/h10,18,24-28,30-49,54-63H,11-17,19-22H2,1-9H3/t24-,25-,26-,27-,28-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,49-,51+,52-,53+/m0/s1 MXFUWJQZQGWIOY-FETLVNPKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC=C2[C@@H]3CC[C@@]3([C@]2(C)CC[C@H]3[C@@H]2C[C@@H](O[C@@H]2OC)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O NPC100008 n.a. (2S,4S,6R,9R,9aR)-6,9-dimethyl-4-propan-2-yl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol 14583329 UNPD42403 C14H27NO 225.2092645 -0.4995 2.78 2.67 2 1 23.47 1 2 16 0 InChI=1S/C14H27NO/c1-9(2)13-7-12(16)8-14-10(3)5-6-11(4)15(13)14/h9-14,16H,5-8H2,1-4H3/t10-,11-,12+,13+,14-/m1/s1 WPYIYVXSMXASQL-PEBLQZBPSA-N O[C@H]1C[C@@H](C(C)C)N2[C@H](C1)[C@H](C)CC[C@H]2C NPC100020 n.a. UNPD46677 C36H34N2O6 590.2416868 -0.2508 4.54 5.237 2 0 70.98 3 7 44 1 InChI=1S/C36H34N2O6/c1-38-14-12-23-18-29(40-3)33-36-32(23)26(38)16-20-5-8-24(9-6-20)42-28-17-21(7-10-27(28)39-2)15-25-31-22(11-13-37-25)19-30(43-33)34(44-36)35(31)41-4/h5-10,17-19,26H,11-16H2,1-4H3/t26-/m0/s1 LDNLPQJLCPARJX-SANMLTNESA-N COc1c2C3=NCCc2cc2c1Oc1c4c(CCN([C@H]4Cc4ccc(Oc5cc(C3)ccc5OC)cc4)C)cc(c1O2)OC NPC100032 n.a. methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 101967018 24891 C27H36O14 584.2105058 -3.0811 2.89 -0.132 14 5 207.74 11 4 41 2 InChI=1S/C27H36O14/c1-4-12-13(5-6-28)15(10-38-26(12)41-27-22(32)21(31)20(30)18(8-29)40-27)24(34)39-17-7-14-16(23(33)36-3)9-37-25(35)19(14)11(17)2/h4,6,9-14,17-22,25-27,29-32,35H,1,5,7-8H2,2-3H3/t11-,12+,13-,14+,17-,18+,19+,20+,21-,22+,25+,26-,27-/m0/s1 IAXYZHODIUFGKB-CQWPOWKPSA-N O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O[C@H]1C[C@H]2[C@@H]([C@H]1C)[C@H](O)OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC100037 n.a. UNPD215794 C15H20Br2O2 389.9830041 1.9244 2.67 5.569 2 0 18.46 3 2 19 1 InChI=1S/C15H20Br2O2/c1-2-12(17)13-7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/t5-,11-,12+,13+,14-,15-/m1/s1 ZFUYDSOHVJVQNB-FZERPYLPSA-N CC[C@@H]([C@@H]1CC=CC[C@@H]2[C@H](O1)C[C@H](O2)C=C=CBr)Br NPC100052 n.a. 5320647 17577 C19H22O5 330.1467238 1.1685 3 1.983 5 0 65.13 1 5 24 0 InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12?,13?,14?,15?,17-,18?,19?/m1/s1 NGMZHPQMBVXJMC-HAPNVBLMSA-N O=C1OC(C(C)C)C23C(=C1)[C@@]1(C)CC=CC4(C1C(C3O2)OC4=O)C NPC100082 n.a. 11276107 UNPD12132 C15H26O 222.1983655 0.2921 3 5.078 1 1 20.23 1 3 16 1 InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1 KONGRWVLXLWGDV-BYGOPZEFSA-N CC([C@@H]1CC[C@H]([C@]23[C@H]1[C@H]2[C@@](C)(O)CC3)C)C NPC100112 n.a. (2R)-3-methylbut-3-en-2-ol 10678185 UNPD7588 C5H10O 86.07316494 0.6945 1.9 0.493 1 1 20.23 1 0 6 0 InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3/t5-/m1/s1 JEYLKNVLTAPJAF-RXMQYKEDSA-N CC(=C)[C@H](O)C NPC100127 n.a. (2R,3R,4S,5S,6R)-2-[(2R)-4-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 101843546 UNPD90919 C24H42O11 506.2727122 -2.4212 2.89 -0.821 11 7 178.53 8 3 35 2 InChI=1S/C24H42O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h12-13,15-23,25-31H,5-10H2,1-4H3/t12-,13+,15+,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1 FPTKMDRCLRQTLK-YEYMAEABSA-N C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)CCC1=C(C)C[C@@H](CC1(C)C)O NPC100128 n.a. cyanide 5975 CN 26.003074 0.1349 1.46 -0.566 1 0 23.79 0 0 2 0 InChI=1S/CN/c1-2/q-1 XFXPMWWXUTWYJX-UHFFFAOYSA-N [C-]#N NPC100135 n.a. UNPD221897 C12H20N2O3S2 304.0915345 1.2571 2.01 -1.02 5 3 146.51 11 0 19 1 InChI=1S/C12H20N2O3S2/c1-3-5-18-7-9(13)11(15)14-10(12(16)17)8-19-6-4-2/h3-4,9-10H,1-2,5-8,13H2,(H,14,15)(H,16,17)/t9-,10-/m0/s1 LHULZANLATXLRF-UWVGGRQHSA-N C=CCSC[C@@H](C(=O)O)N=C([C@H](CSCC=C)N)O NPC100141 n.a. 56840881 20325 C38H60O18 804.3779651 -4.5151 3.66 0.043 18 11 294.98 10 7 56 2 InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(48)26(45)23(42)18(13-40)53-32)21(37)6-10-38(16,15-37)56-33-30(49)27(46)24(43)19(54-33)14-51-31-28(47)25(44)22(41)17(12-39)52-31/h17-33,39-49H,1,4-15H2,2-3H3/t17?,18?,19?,20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,35+,36+,37+,38?/m0/s1 BXLOAAYMPNPFFB-XDCYGMHWSA-N OCC1OC(OCC2OC(OC34CCC5[C@@](C3)(CC4=C)CC[C@H]3[C@@]5(C)CCC[C@@]3(C)C(=O)OC3OC(CO)C(C(C3O)O)O)C(C(C2O)O)O)C(C(C1O)O)O NPC100146 n.a. (2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5R,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 11418678 ZINC000095910058 C21H38O8 418.2566682 -2.1497 2.89 0.804 8 6 139.84 4 3 29 1 InChI=1S/C21H38O8/c1-19(2,29-18-17(26)16(25)15(24)12(10-22)28-18)11-5-7-20(3)13(9-11)21(4,27)8-6-14(20)23/h11-18,22-27H,5-10H2,1-4H3/t11-,12-,13-,14-,15-,16+,17-,18+,20-,21-/m1/s1 KAPPVCFMUONHIO-NLBIRPCGSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]3([C@@H](C2)[C@](C)(O)CC[C@H]3O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC100148 n.a. (2R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 28125528 ZINC000000899429 C20H20O5 340.1310737 0.063 3.11 2.367 1 3 86.99 3 3 25 0 InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m1/s1 YHWNASRGLKJRJJ-QGZVFWFLSA-N CC(=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](O2)c1ccc(cc1)O)C NPC100151 n.a. UNPD121237 C30H50O 426.3861662 2.3445 4.65 12.075 1 1 20.23 5 5 31 1 InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h20-26,31H,1,8-18H2,2-7H3/t20-,21+,22+,23-,24+,25+,26-,27-,28+,29+,30-/m1/s1 QCGMIFBWAQSUQY-IRBNCGOCSA-N CC(=C)[C@@H](CC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@]13[C@@H]2CC[C@@H]2[C@@]3(C1)CC[C@@H]([C@H]2C)O)C)C)C NPC100159 n.a. UNPD28280 C27H43NO2 413.3293796 -0.045 4.1 4.269 3 2 43.7 0 6 30 0 InChI=1S/C27H43NO2/c1-15-5-8-22-16(2)25-23(28(22)14-15)12-21-19-7-6-17-11-18(29)9-10-26(17,3)20(19)13-24(30)27(21,25)4/h6,15-16,18-25,29-30H,5,7-14H2,1-4H3/t15-,16+,18-,19-,20+,21-,22+,23+,24-,25-,26+,27-/m0/s1 AANKDJLVHZQCFG-WLIQWNBFSA-N O[C@H]1CC[C@@]2(C(=CC[C@H]3[C@H]2C[C@H](O)[C@@]2([C@H]3C[C@@H]3[C@@H]2[C@H](C)[C@@H]2N3C[C@H](CC2)C)C)C1)C NPC100163 n.a. UNPD218250 C23H31NO3 369.2303939 -1.5902 3.55 6.509 2 0 38.77 10 3 27 1 InChI=1S/C23H31NO3/c25-23(24-16-10-7-11-17-24)13-9-6-4-2-1-3-5-8-12-20-14-15-21-22(18-20)27-19-26-21/h8-9,12-15,18H,1-7,10-11,16-17,19H2 CHOLQJRIMZGPNC-UHFFFAOYSA-N O=C(N1CCCCC1)C=CCCCCCCC=Cc1ccc2c(c1)OCO2 NPC100164 n.a. 1-(2,4,5-triethylphenyl)ethanone 604908 C14H20O 204.1514153 0.6668 2.89 5.607 1 0 17.07 4 1 15 1 InChI=1S/C14H20O/c1-5-11-8-13(7-3)14(10(4)15)9-12(11)6-2/h8-9H,5-7H2,1-4H3 HBRKVQBUDYDXJN-UHFFFAOYSA-N CCc1cc(C(=O)C)c(cc1CC)CC NPC100165 n.a. (5Z,9Z,12Z)-octadeca-5,9,12-trienoate 35027726 C18H30O2 277.2167552 0.5047 3.22 6.868 2 0 40.13 13 0 20 2 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,14-13- HXQHFNIKBKZGRP-URPRIDOGSA-M CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)[O-] NPC100171 n.a. 5,7-dihydroxy-3-[(4-hydroxy-1,3-benzodioxol-5-yl)methyl]-6,8-dimethylchromen-4-one 101238141 ZINC000013485149 C19H16O7 356.0896029 -0.6101 2.78 0.767 1 3 105.45 2 4 26 0 InChI=1S/C19H16O7/c1-8-14(20)9(2)18-13(15(8)21)16(22)11(6-24-18)5-10-3-4-12-19(17(10)23)26-7-25-12/h3-4,6,20-21,23H,5,7H2,1-2H3 ILSFEHDRJCUFAT-UHFFFAOYSA-N Oc1c(ccc2c1OCO2)Cc1coc2c(c1=O)c(O)c(c(c2C)O)C NPC100178 n.a. UNPD20303 C18H30O 262.2296656 1.7722 3.33 5.782 1 0 17.07 3 2 19 1 InChI=1S/C18H30O/c1-13-7-10-16-17(3,4)11-6-12-18(16,5)15(13)9-8-14(2)19/h16H,6-12H2,1-5H3/t16-,18-/m1/s1 FYTVLSLHXKPOEQ-SJLPKXTDSA-N CC(=O)CCC1=C(C)CC[C@H]2[C@]1(C)CCCC2(C)C NPC100207 n.a. ZINC000095914369 C31H48O5 499.3423496 0.3036 4.32 6.718 5 1 86.66 4 5 36 1 InChI=1S/C31H48O5/c1-26(25(35)36-6)14-16-31(24(33)34)17-15-29(4)20(21(31)18-26)8-9-23-28(3)12-7-11-27(2,19-32)22(28)10-13-30(23,29)5/h8,21-23,32H,7,9-19H2,1-6H3,(H,33,34)/p-1/t21-,22-,23+,26-,27-,28-,29+,30+,31-/m0/s1 XEYLIOGNXRRLQE-JXRVGIDESA-M COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC[C@@]1(C)CO)C(=O)[O-] NPC100209 n.a. (4S)-4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-enyl)cyclohexene 97046176 UNPD124771 C20H32 272.250401 4.6068 3.66 7.373 0 0 0 7 1 20 1 InChI=1S/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3/t20-/m1/s1 GJYJYFHBOBUTBY-HXUWFJFHSA-N CC(=CCCC1=CC[C@H](CC1)C(=C)CCC=C(C)C)C NPC100276 n.a. 4-methylundecane 520454 C12H26 170.2034508 -0.9808 2.78 7.107 0 0 0 8 0 12 1 InChI=1S/C12H26/c1-4-6-7-8-9-11-12(3)10-5-2/h12H,4-11H2,1-3H3 KNMXZGDUJVOTOC-UHFFFAOYSA-N CCCCCCCC(CCC)C NPC100284 n.a. (4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one 10551785 UNPD193577 C30H48O3 456.3603454 1.9175 4.43 7.729 3 2 57.53 1 5 33 1 InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-22,24,31,33H,9-18H2,1-7H3/t20-,21+,22+,24+,26+,27-,28+,29+,30+/m0/s1 ZSSKGAAIGRYCEP-SDDNWOMQSA-N OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C[C@H]1O)(C)C)C)C)C NPC100285 n.a. 9-hydroxy-8-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one 5245822 C20H24O10 424.136947 -2.0583 2.56 -0.045 8 5 155.14 4 4 30 0 InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3 ALEQYOXVXJKFOM-UHFFFAOYSA-N OCC1OC(OC(C2Oc3c(C2O)c2oc(=O)ccc2cc3)(C)C)C(C(C1O)O)O NPC1003 n.a. 10434964 27102 C30H48O4 472.35526 0.8905 4.32 9.207 4 2 66.76 1 6 34 1 InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20?,21+,22?,24-,25-,26-,27-,28+,29+,30+/m1/s1 ZXENWDWQTWYUGY-GVGHCBMRSA-N C[C@H]1[C@]2(O)CC[C@@H]3[C@@]1(CCC1[C@@]3(C)CC[C@@]3([C@]1(C)CC[C@@]1(C3C[C@](CC1)(C)C(=O)O)C)C)CO2 NPC100300 n.a. 442060 14937 C32H48O8 560.3349185 -3.6561 4.1 5.151 8 3 117.98 12 6 40 2 InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1 SNFRINMTRPQQLE-JQWAAABSSA-N CCCCCCCCCCCC12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C NPC100302 n.a. [(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] benzoate 21596186 ZINC000070454865 C37H52O3 544.3916455 2.6964 5.2 12.316 3 1 46.53 4 6 40 1 InChI=1S/C37H52O3/c1-32(2)28-14-13-27-26(35(28,5)17-16-30(32)40-31(39)25-11-9-8-10-12-25)15-18-37(7)29-23-33(3,24-38)19-20-34(29,4)21-22-36(27,37)6/h8-13,15,28-30,38H,14,16-24H2,1-7H3/t28-,29+,30+,33+,34+,35+,36+,37-/m0/s1 QTSNHJFHQLIOGA-YBTZDMJXSA-N OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3C(=CC[C@@H]4[C@]3(C)CC[C@H](C4(C)C)OC(=O)c3ccccc3)[C@]1(CC2)C)C NPC10031 n.a. (3S,5R,10S,13S,14S,17S)-17-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 44482325 UNPD160135 C30H50O2 442.3810808 2.4109 4.54 8.225 2 2 40.46 5 4 32 1 InChI=1S/C30H50O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h20-21,24-26,31-32H,1,9-18H2,2-8H3/t20-,21-,24+,25-,26-,28+,29-,30+/m0/s1 ZLENBWJAVXIUQZ-GSNUFDMHSA-N O[C@@H](C(=C)C)CC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC100347 n.a. UNPD105431 C40H44O15 764.2680207 -0.5061 4.21 -0.588 15 3 218.49 3 9 55 1 InChI=1S/C40H44O15/c1-16-8-28(43)53-15-38(48)22-9-20(22)36(3)24(38)11-19-18(14-52-27(42)7-6-26(41)51-13-16)35(47)54-40(19)25(36)12-39(55-49)23-10-21(23)37(4)32(39)30(40)29(31(44)33(37)45)17(2)34(46)50-5/h8,20-25,33,45,48-49H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t20-,21-,22+,23+,24-,25+,33+,36+,37+,38+,39+,40+/m1/s1 WHZVDRCEHYLPGD-RERXTAQQSA-N COC(=O)/C(=C/1\C(=O)[C@H](O)[C@@]2(C3=C1[C@]14OC(=O)C5=C1C[C@@H]1[C@]([C@@H]4C[C@]3(OO)[C@@H]3[C@H]2C3)(C)[C@@H]2C[C@@H]2[C@@]1(O)COC(=O)/C=C(\C)/COC(=O)CCC(=O)OC5)C)/C NPC100360 n.a. 5480966 C29H28O8 504.1784179 -0.2625 3.77 6.022 2 0 81.68 5 6 37 1 InChI=1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3/t15-,16+,24?/m0/s1 MBGKPRSARHEFAG-CAFRZEFWSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@H](C2OC(=O)c2ccccc2)C)C)cc2c(c1OC)OCO2 NPC100362 n.a. (1R,3S,4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol 439711 UNPD30210 C10H18O 154.1357652 1.0088 2.45 2.312 1 1 20.23 0 2 11 0 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1 IAIHUHQCLTYTSF-MRTMQBJTSA-N O[C@H]1[C@@]2(C)CC[C@@H](C1(C)C)C2 NPC100364 n.a. UNPD47096 C21H24O7 388.1522031 -1.1918 3 2.091 6 1 95.2 3 5 28 0 InChI=1S/C21H24O7/c1-11-8-14-16-13(4-3-6-20(16,17(22)25-2)18(23)27-14)21(11)9-15(28-19(21)24)12-5-7-26-10-12/h5,7,10-11,14-15,18,23H,3-4,6,8-9H2,1-2H3/t11-,14+,15+,18-,20-,21-/m1/s1 PRUZGIISEPDMEU-VJFJHBQGSA-N COC(=O)[C@]12CCCC3=C2[C@@H](O[C@H]1O)C[C@H]([C@@]13C[C@H](OC1=O)c1cocc1)C NPC100372 n.a. 159529 ZINC000004731148 C19H20O6 344.1259884 -1.1461 2.89 0.865 5 1 85.97 1 5 25 0 InChI=1S/C19H20O6/c1-9-15(20)16-14-11(17(21)25-16)3-2-4-12(14)19(9)7-13(24-18(19)22)10-5-6-23-8-10/h5-6,8-9,12-13,15-16,20H,2-4,7H2,1H3/t9-,12+,13+,15+,16-,19-/m1/s1 AONLJCCUYGGOSW-PJERILTQSA-N O[C@@H]1[C@@H]2OC(=O)C3=C2[C@@H]([C@]2([C@@H]1C)C[C@H](OC2=O)c1cocc1)CCC3 NPC10039 n.a. UNPD144103 C69H112O34 1484.703501 -8.297 5.31 -0.364 34 19 530.66 17 12 103 3 InChI=1S/C69H112O34/c1-25-38(74)43(79)49(85)57(95-25)94-24-33-42(78)45(81)55(102-60-51(87)46(82)53(26(2)96-60)100-59-52(88)54(31(72)22-92-59)101-58-48(84)40(76)30(71)21-91-58)62(98-33)103-63(89)69-17-16-64(3,4)18-28(69)27-10-11-35-66(7)14-13-37(65(5,6)34(66)12-15-67(35,8)68(27,9)19-36(69)73)99-61-50(86)44(80)41(77)32(97-61)23-93-56-47(83)39(75)29(70)20-90-56/h10,25-26,28-62,70-88H,11-24H2,1-9H3/t25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56+,57-,58+,59+,60+,61+,62+,66+,67-,68+,69-/m0/s1 CKBVDWQFFMQIGU-BTQDERTESA-N O[C@H]1[C@H](O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)O)[C@H](O[C@H]([C@@H]1O)CO[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)OC(=O)[C@]12CCC(C[C@H]2C2=CC[C@@H]3[C@]([C@@]2(C[C@@H]1O)C)(C)CC[C@@H]1[C@@]3(C)CC[C@@H](C1(C)C)O[C@H]1O[C@@H](CO[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)(C)C NPC100400 n.a. (2R,3R)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 101473436 C22H24O11 464.1318616 -3.7653 2.67 -0.716 6 6 175.37 4 4 33 1 InChI=1S/C22H24O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-11(24)13(5-9)30-2/h3-8,16,18-26,28-29H,1-2H3/t8-,16-,18+,19+,20+,21-,22-/m0/s1 HIFPGFAGQUHMAU-XYECQVTLSA-N COc1cc(ccc1O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC10041 n.a. UNPD39621 C27H30O16 610.1533849 -6.139 2.67 -1.188 11 10 265.52 6 5 43 2 InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17+,18+,20-,21-,22-,23+,26+,27-/m0/s1 IKGXIBQEEMLURG-UZPWRIRZSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC100433 n.a. UNPD158115 C10H14O4 198.0892089 -0.6412 2.12 0.413 4 1 55.76 2 2 14 0 InChI=1S/C10H14O4/c1-6(11)7-2-3-8(13-7)9-4-5-10(12)14-9/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8+,9+/m0/s1 SJSGYYGIRSKXTM-RBXMUDONSA-N C[C@@H]([C@H]1O[C@H](C=C1)[C@H]1CCC(=O)O1)O NPC100449 n.a. 7,8-dimethoxyphenanthrene-2,4,6-triol 10913128 ZINC000014650670 3891 C16H14O5 286.0841235 -1.4845 2.67 1.294 0 3 79.15 2 3 21 0 InChI=1S/C16H14O5/c1-20-15-10-4-3-8-5-9(17)6-12(18)14(8)11(10)7-13(19)16(15)21-2/h3-7,17-19H,1-2H3 RPXPLEKXBFYMQL-UHFFFAOYSA-N COc1c(O)cc2c(c1OC)ccc1c2c(O)cc(c1)O NPC10045 n.a. 6450186 C55H72N4O6.Mg 906.5145777 6.3 10.818 10 0 129.81 22 6 66 2 InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p-2/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1 MSLKMRUEVOYOOZ-VBYMZDBQSA-L COC(=O)[C@@H]1C2=C3N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c3[n-]c(=CC4=NC(=C(CC)C4=C[O-])C=C4N=C2C(=C4C)C1=O)c(c3C)C=C.[Mg+2] NPC100452 n.a. [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-3-yl] acetate 11972317 3758 C21H30O14 506.1635556 -4.0574 2.23 -1.56 12 8 225.06 9 3 35 2 InChI=1S/C21H30O14/c1-8(23)32-18-17(34-20-16(29)14(27)15(28)19(30)35-20)13(26)12(7-22)33-21(18)31-5-4-9-2-3-10(24)11(25)6-9/h2-3,6,12-22,24-30H,4-5,7H2,1H3/t12-,13-,14-,15-,16-,17+,18-,19-,20-,21-/m1/s1 XBWVJUDOEKFOCI-LQEGMYNESA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C NPC100471 n.a. 5319508 14132 C21H19N3O2 345.1477268 -0.8179 3.22 2.839 5 1 58.22 2 5 26 0 InChI=1S/C21H19N3O2/c1-12(26-2)16-10-22-11-17-15(16)9-19-20-14(7-8-24(19)21(17)25)13-5-3-4-6-18(13)23-20/h3-6,9-12,23H,7-8H2,1-2H3 WAMOGKFNOWIIFK-UHFFFAOYSA-N COC(c1cncc2c1cc1c3[nH]c4c(c3CCn1c2=O)cccc4)C NPC100479 n.a. MOL005753 C29H28O5 456.193674 0.0994 4.1 4.411 1 4 90.15 5 5 34 0 InChI=1S/C29H28O5/c1-34-28-16-27(33)25(13-18-4-9-22(31)10-5-18)23-11-6-19-15-26(32)20(14-24(19)29(23)28)12-17-2-7-21(30)8-3-17/h2-4,7-9,14-16,30-33H,5-6,10-13H2,1H3 KZUUJSONOVHQPK-UHFFFAOYSA-N COc1cc(O)c(c2c1c1cc(Cc3ccc(cc3)O)c(cc1CC2)O)CC1=CC=C(CC1)O NPC10049 n.a. [(3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate 15694555 UNPD10255 C29H44O4 456.3239599 1.5862 4.21 8.854 4 0 52.6 3 5 33 1 InChI=1S/C29H44O4/c1-8-26(4)13-9-14-27(5)20(26)12-15-28(6)21-11-10-19-17(2)32-25(31)24(19)29(21,7)23(16-22(27)28)33-18(3)30/h17,20-23H,8-16H2,1-7H3/t17-,20-,21-,22+,23-,26-,27-,28-,29+/m0/s1 KTURCTJIRXBLIM-BTQGOXGXSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CCC1=C2C(=O)O[C@H]1C)C)OC(=O)C)C)C NPC100499 n.a. (2S,4aS,4bR,7S,8S,8aR,10aR)-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2,4',5'-triol 23424859 UNPD29275 C27H40O4 428.2926598 1.0267 3.99 5.948 1 3 69.92 0 5 31 1 InChI=1S/C27H40O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h13,16,19-21,28-30H,7-12,14H2,1-6H3/t16-,19-,20+,21-,25-,26+,27-/m0/s1 HJSZCMVJNUBOQM-JZFVXYNCSA-N C[C@H]1CC[C@H]2[C@@]([C@@]31Cc1c(O3)c(C)cc(c1O)O)(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O NPC100500 n.a. MOL010227 C40H52O2 564.3967309 8.9282 5.64 10.788 2 0 34.14 10 2 42 1 InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20+ FDSDTBUPSURDBL-SHGOADQESA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C\C1=C(C)C(=O)CCC1(C)C)\C NPC100502 n.a. 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol 61126 40612 C10H16O 152.1201151 0.9431 2.45 2.147 1 1 20.23 0 1 11 0 InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3 WONIGEXYPVIKFS-UHFFFAOYSA-N CC1=CC(O)C2CC1C2(C)C NPC100515 n.a. 13917513 ZINC000085643915 27475 C27H22O18 634.0806139 -5.5485 2.45 -1.35 9 11 310.66 4 5 45 1 InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22+,23-,27+/m1/s1 MBPYHNAWMKVREM-BDYNXYCRSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O NPC100518 n.a. 443454 UNPD122768 C20H26O5 346.1780239 -0.0853 3.11 2.821 5 2 91.67 3 4 25 0 InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/t12-,13+,14-,15-,18-,19-,20+/m1/s1 QQRSSHFHXYSOMF-CXXOJBQZSA-N O=C[C@]12CCC[C@@]([C@H]2[C@@H]([C@@]23[C@H]1CC[C@H](C3)C(=C)C2)C(=O)O)(C)C(=O)O NPC10052 n.a. 1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one 344551 UNPD213043 C17H16O4 284.104859 -0.4666 2.89 4.857 1 1 55.76 5 2 21 0 InChI=1S/C17H16O4/c1-20-15-11-9-13(16(19)17(15)21-2)14(18)10-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3 DQPDCCTVAXUNSG-UHFFFAOYSA-N COc1c(OC)ccc(c1O)C(=O)C=Cc1ccccc1 NPC100521 n.a. 3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 54150205 UNPD226474 C15H18O9 342.0950822 -2.5462 2.12 -0.396 7 6 156.91 5 2 24 1 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/t10-,12-,13+,14-,15-/m1/s1 OHEYCHKLBCPRLZ-TVKJYDDYSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)C=CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC10054 n.a. (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 6325313 25594 C53H90O21 1062.59746 -3.442 4.98 3.619 21 13 336.83 14 8 74 3 InChI=1S/C53H90O21/c1-23(2)11-10-15-53(9,74-47-43(66)39(62)37(60)29(71-47)22-68-45-42(65)38(61)34(57)24(3)69-45)25-12-17-52(8)33(25)26(55)19-31-50(6)16-14-32(49(4,5)30(50)13-18-51(31,52)7)72-48-44(40(63)36(59)28(20-54)70-48)73-46-41(64)35(58)27(56)21-67-46/h11,24-48,54-66H,10,12-22H2,1-9H3/t24-,25?,26?,27+,28+,29+,30?,31?,32?,33?,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,50?,51?,52?,53?/m0/s1 XTDZKFZZAQRWGE-YCQLJQLHSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC10055 n.a. 51041310 UNPD200013 C30H48O3 456.3603454 1.6976 4.43 7.564 3 2 57.53 4 5 33 1 InChI=1S/C30H48O3/c1-19(9-8-12-25(2,3)33)20-10-13-28(7)24-21(31)17-22-26(4,5)23(32)11-14-29(22)18-30(24,29)16-15-27(20,28)6/h8,12,19-22,24,31,33H,9-11,13-18H2,1-7H3/b12-8+/t19-,20-,21+,22+,24+,27-,28+,29-,30+/m1/s1 RROWKYAPFZNHKO-FVOKRUCCSA-N C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2[C@@H](O)C[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C/C=C/C(O)(C)C NPC100559 n.a. 9,11-dihydroxy-5-methoxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one 71591732 UNPD159305 C19H16O6 340.0946882 -0.4825 2.89 1.57 1 2 85.22 1 4 25 0 InChI=1S/C19H16O6/c1-19(2)5-4-10-15-13(8-14(23-3)18(10)25-19)24-12-7-9(20)6-11(21)16(12)17(15)22/h4-8,20-21H,1-3H3 VGIAHLPVRAXCNK-UHFFFAOYSA-N COc1cc2oc3cc(O)cc(c3c(=O)c2c2c1OC(C)(C)C=C2)O NPC100562 n.a. [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] benzoate 6325886 UNPD5753 18589 C29H34O15 622.1897704 -3.7231 3 0.544 13 7 231.13 13 4 44 3 InChI=1S/C29H34O15/c1-39-18-11-15(7-9-17(18)33)8-10-21(34)41-26-22(35)19(12-30)43-29(26,14-32)44-28-24(37)23(36)25(20(13-31)40-28)42-27(38)16-5-3-2-4-6-16/h2-11,19-20,22-26,28,30-33,35-37H,12-14H2,1H3/b10-8+/t19-,20-,22-,23-,24-,25-,26+,28-,29+/m1/s1 GOAVJADMEBAWHM-WYSDTBMLSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)OC)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1ccccc1 NPC100564 n.a. 46173854 15548 C22H30O7 406.1991533 -0.3766 3.11 1.367 7 1 91.29 1 5 29 0 InChI=1S/C22H30O7/c1-10-6-12(26-5)18(24)20(2)11(10)7-14-21(3)13(8-15(23)29-14)22(4,25)19-16(17(20)21)27-9-28-19/h6,10-11,13-14,16-17,19,25H,7-9H2,1-5H3/t10-,11+,13?,14-,16+,17-,19-,20+,21-,22+/m1/s1 DUAQCTANPNATFA-IXRXLRCOSA-N COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[C@@](C3[C@@]1([C@@H](C2)OC(=O)C3)C)(C)O NPC100570 n.a. 6431015 ZINC000008234283 C15H24 204.1878008 2.4838 3.11 6.597 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 IRAQOCYXUMOFCW-OSFYFWSMSA-N CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C NPC100576 n.a. 638195 UNPD144289 15110 C30H31NO7 517.2100523 -0.4456 3.88 2.78 2 3 102.4 5 6 38 0 InChI=1S/C30H31NO7/c1-14-9-17-18-12-22(36-6)29-23(25(18)31-24(17)16-7-8-30(2,3)38-27(14)16)19(13-32)28(37-29)15-10-20(34-4)26(33)21(11-15)35-5/h7-12,19,28,31-33H,13H2,1-6H3/t19-,28+/m1/s1 XEHPAUJBOXMPQU-GDJIYFAZSA-N OC[C@H]1[C@@H](Oc2c1c1[nH]c3c(c1cc2OC)cc(c1c3C=CC(O1)(C)C)C)c1cc(OC)c(c(c1)OC)O NPC100596 n.a. UNPD100206 C25H32O6 428.2198887 0.2418 3.55 4.422 6 0 77.66 3 7 31 0 InChI=1S/C25H32O6/c1-22-8-5-15(28-13-26)11-14(22)3-4-17-16(22)6-9-23(2)18(12-19-25(17,23)30-19)24-10-7-20(27)29-21(24)31-24/h7,10,13-19,21H,3-6,8-9,11-12H2,1-2H3/t14-,15+,16+,17-,18-,19-,21+,22+,23-,24-,25-/m1/s1 CMYYMVGNLZUIOQ-AYFUEPLASA-N O=CO[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@H]2[C@@]12C=CC(=O)O[C@H]2O1)C)C NPC100607 n.a. dimethyl (5R,5'S,6R,8S)-8-acetyloxy-5'-(furan-3-yl)-6-methyl-2'-oxospiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1,1-dicarboxylate 101316809 UNPD77925 C24H28O9 460.1733325 -0.7796 3.11 2.497 8 0 118.34 7 4 33 0 InChI=1S/C24H28O9/c1-13-10-17(32-14(2)25)19-16(6-5-8-23(19,20(26)29-3)21(27)30-4)24(13)11-18(33-22(24)28)15-7-9-31-12-15/h7,9,12-13,17-18H,5-6,8,10-11H2,1-4H3/t13-,17+,18+,24-/m1/s1 HNKVZWMTWXMQLZ-GHUIIOOWSA-N COC(=O)C1(CCCC2=C1[C@@H](OC(=O)C)C[C@H]([C@@]12C[C@H](OC1=O)c1cocc1)C)C(=O)OC NPC100609 n.a. UNPD202826 C47H80O16 900.5446365 -1.817 4.87 5.469 16 10 257.68 12 7 63 4 InChI=1S/C47H80O16/c1-23(2)10-9-16-47(57,22-49)26-13-18-45(7)25(26)11-12-30-44(6)17-15-31(43(4,5)29(44)14-19-46(30,45)8)61-42-39(63-41-37(56)35(54)32(51)24(3)59-41)38(34(53)28(20-48)60-42)62-40-36(55)33(52)27(50)21-58-40/h10,24-42,48-57H,9,11-22H2,1-8H3/t24-,25+,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40-,41-,42-,44-,45+,46+,47+/m0/s1 HWFOKDTVAVJJOV-SNBLSUHDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC100616 n.a. (2R)-1-iodo-2-methylundecane 102424794 C12H25I 296.1000988 -0.144 2.67 7.143 0 0 0 9 0 13 1 InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3/t12-/m1/s1 RTWBFGUVCAVDFO-GFCCVEGCSA-N CCCCCCCCC[C@H](CI)C NPC100630 n.a. (2S,4S,5S)-2-[(3S,4S,5R,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,8,10,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4,5-dihydroxy-6,6-dimethyloxane-2-carboxylic acid 44422965 UNPD139968 C42H70O17 846.4613008 -3.8955 4.21 3.268 17 11 285.75 9 7 59 2 InChI=1S/C42H70O17/c1-37(2)33(52)21(46)15-42(59-37,36(53)54)20-9-13-40(5)19(20)7-8-25-38(3)12-11-26(39(4,18-45)24(38)10-14-41(25,40)6)57-35-32(30(50)28(48)23(17-44)56-35)58-34-31(51)29(49)27(47)22(16-43)55-34/h19-35,43-52H,7-18H2,1-6H3,(H,53,54)/t19-,20+,21+,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33+,34+,35+,38+,39-,40-,41-,42+/m1/s1 KNUUVFFIXUPTJZ-NHCLQTPTSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(C[C@H](O)[C@@H](C(O2)(C)C)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC100634 n.a. UNPD147898 C28H40O8 504.2723182 -1.4655 3.66 2.069 8 1 92.68 3 6 36 0 InChI=1S/C28H40O8/c1-15-25(29)21(31-4)12-23(34-15)35-18-9-10-27(2)17(11-18)6-7-19-20(27)8-5-16-13-32-28(3)24(16)22(14-33-28)36-26(19)30/h6,13,15,18-25,29H,5,7-12,14H2,1-4H3/t15-,18+,19+,20+,21-,22-,23+,24-,25-,27+,28+/m1/s1 QANVGLGBLJFUIP-IGYMSIGFSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O)C NPC100648 n.a. 92044466 C20H24O11 440.1318616 -2.0844 2.45 -1.095 11 4 169.05 1 6 31 1 InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17?,18?,19-,20?/m1/s1 AMOGMTLMADGEOQ-BKGDODAPSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)C13C4([C@H]2O)[C@H](OC3=O)[C@@H]([C@H](C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O NPC100665 n.a. 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one 320054 16979 C17H16O6 316.0946882 -1.4577 2.67 0.972 1 2 85.22 3 3 23 0 InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3 LWBHKKLWSUFUNZ-UHFFFAOYSA-N COc1cc2OC(CC(=O)c2c(c1)O)c1ccc(c(c1)O)OC NPC10067 n.a. [(1R,2R)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (Z)-2-methylbut-2-enoate 10362168 ZINC000033832097 27362 C20H24O7 376.1522031 1.0535 2.89 2.301 5 2 102.29 7 2 27 0 InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m1/s1 BAHUBXAYVOCLNA-FNYRBRLGSA-N C/C=C(\C(=O)O[C@@H]([C@H](C(O)(C)C)O)c1cc2ccc(=O)oc2cc1OC)/C NPC10068 n.a. (Z)-dodec-5-enoic acid 5312378 C12H22O2 198.1619799 -0.6147 2.56 4.778 2 1 37.3 9 0 14 0 InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- IJBFSOLHRKELLR-FPLPWBNLSA-N CCCCCC/C=C\CCCC(=O)O NPC100684 n.a. UNPD174107 C27H42O4 430.3083098 -0.296 3.99 4.378 4 2 58.92 0 6 31 0 InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19-,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1 QMQIQBOGXYYATH-WKYXLUFYSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@H]1CC=C3[C@]([C@@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C NPC100702 n.a. UNPD80661 C30H50O2 442.3810808 2.6561 4.54 9.068 2 2 40.46 4 4 32 1 InChI=1S/C30H50O2/c1-20(2)23(31)13-14-27(5)15-18-30(8)24-11-9-21-22(10-12-25(32)26(21,3)4)29(24,7)17-16-28(30,6)19-27/h9,22-25,31-32H,1,10-19H2,2-8H3/t22-,23+,24+,25+,27-,28+,29+,30-/m1/s1 LJCSNXYUPAISEK-CHGYTONISA-N O[C@H](C(=C)C)CC[C@]1(C)CC[C@]2([C@@](C1)(C)CC[C@@]1([C@@H]2CC=C2[C@H]1CC[C@@H](C2(C)C)O)C)C NPC100720 n.a. 3-(4-hydroxyphenyl)-5-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 189922 ZINC000031155618 C22H22O10 446.1212969 -3.386 2.78 0.923 6 5 155.14 5 4 32 0 InChI=1S/C22H22O10/c1-29-14-6-12(31-22-21(28)20(27)19(26)16(8-23)32-22)7-15-17(14)18(25)13(9-30-15)10-2-4-11(24)5-3-10/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 KSVVGBSBNPMXJF-RECXWPGBSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC100739 n.a. UNPD77430 C15H22O4 266.1518092 0.0887 2.67 0.475 4 2 66.76 0 2 19 0 InChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h6,10-14,16-17H,2,4-5,7H2,1,3H3/b8-6+/t10-,11+,12-,13+,14+/m0/s1 GRUOWKYRKACQKC-JKMWFJKESA-N C/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2[C@H](CC(=C)[C@@H](CC1)O)O)C NPC100744 n.a. 4-[(Z)-3-hydroxyprop-1-enyl]phenol 12641150 UNPD156043 C9H10O2 150.0680796 -0.4412 2.23 1.79 1 2 40.46 2 1 11 0 InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1- PTNLHDGQWUGONS-UPHRSURJSA-N OC/C=C\c1ccc(cc1)O NPC100749 n.a. (2S,3S)-2,3-dihydroxybutanedioate 5460284 C4H6O6 148.0007878 -3.07 1.24 -3.2 6 2 120.72 3 0 10 0 InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1 FEWJPZIEWOKRBE-LWMBPPNESA-L O[C@@H]([C@@H](C(=O)[O-])O)C(=O)[O-] NPC10077 n.a. 6857683 UNPD5312 31 C36H54O10 646.3716979 -0.3702 4.32 6.654 10 5 162.98 6 7 46 1 InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1 CJHYXUPCGHKJOO-AYOTXDKCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC100773 n.a. 2,2-dimethyl-3H-pyrano[3,2-g]chromene-4,8-dione 177751 UNPD112038 15244 C14H12O4 244.0735589 0.481 2.56 2.05 2 0 52.6 0 3 18 0 InChI=1S/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H3 WEDGVCZUPFZNDE-UHFFFAOYSA-N O=c1ccc2c(o1)cc1c(c2)C(=O)CC(O1)(C)C NPC100774 n.a. ZINC000004095789 C7H14O7 210.0739528 -3.0743 1.46 -1.983 7 6 130.61 2 1 14 1 InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7+/m1/s1 HAIWUXASLYEWLM-OVHBTUCOSA-N OC[C@H]1O[C@@](O)(CO)[C@H]([C@@H]([C@@H]1O)O)O NPC10078 n.a. (2R,3aS,7S,7aR)-7,7a-dimethyl-4'-methylidenespiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-2'-one 10868244 UNPD68199 C15H22O2 234.1619799 1.1627 2.89 4.638 2 0 26.3 0 3 17 0 InChI=1S/C15H22O2/c1-10-5-4-6-12-7-15(9-14(10,12)3)11(2)8-17-13(15)16/h10,12H,2,4-9H2,1,3H3/t10-,12-,14+,15+/m0/s1 OVXAYHNZXBOVPV-OBCWZRDOSA-N C[C@H]1CCC[C@@H]2[C@]1(C)C[C@@]1(C2)C(=O)OCC1=C NPC100784 n.a. 7-hydroxy-2-(2-hydroxypropyl)-5-methylchromen-4-one 5318230 31204 C13H14O4 234.0892089 -0.5257 2.45 1.284 2 2 66.76 2 2 17 0 InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3 ZYCNQWOKCMJKEZ-UHFFFAOYSA-N CC(Cc1cc(=O)c2c(o1)cc(cc2C)O)O NPC100808 n.a. 2-methylprop-2-enal 6562 UNPD43451 C4H6O 70.04186481 0.9615 1.79 0.474 1 0 17.07 1 0 5 0 InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3 STNJBCKSHOAVAJ-UHFFFAOYSA-N CC(=C)C=O NPC100811 n.a. 5319557 14236 C31H50O5 502.3658247 0.8104 4.32 6.771 5 2 68.15 2 7 36 1 InChI=1S/C31H50O5/c1-17-15-18-23(26(4,5)34-8)36-31(35-18)22(17)27(6)13-14-30-16-29(30)12-11-21(32)25(2,3)19(29)9-10-20(30)28(27,7)24(31)33/h17-24,32-33H,9-16H2,1-8H3/t17-,18?,19?,20?,21+,22?,23+,24-,27-,28-,29-,30+,31?/m1/s1 ZBGCVOZXXHKPFL-CVHRWIHWSA-N COC([C@H]1OC23OC1C[C@H](C3[C@@]1([C@]([C@H]2O)(C)C2CCC3[C@@]4([C@@]2(CC1)C4)CC[C@@H](C3(C)C)O)C)C)(C)C NPC100842 n.a. 3-phenylpropyl acetate 31226 C11H14O2 178.0993797 -0.2952 2.45 4.498 2 0 26.3 5 1 13 0 InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3 JRJGKUTZNBZHNK-UHFFFAOYSA-N CC(=O)OCCCc1ccccc1 NPC100844 n.a. UNPD135536 C15H22O9 346.1263823 -3.6773 2.12 -1.639 8 7 160.07 6 2 24 1 InChI=1S/C15H22O9/c16-5-10-12(20)13(21)14(22)15(24-10)23-6-9(18)11(19)7-1-3-8(17)4-2-7/h1-4,9-22H,5-6H2/t9-,10-,11-,12-,13+,14-,15-/m1/s1 PUGXDKPZBZICDX-KXPQCWJOSA-N OC[C@H]1O[C@@H](OC[C@H]([C@@H](c2ccc(cc2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC100876 n.a. (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid 101347850 UNPD125424 665 C52H82O24 1090.519604 -5.2694 4.54 0.686 24 13 388.04 15 8 76 3 InChI=1S/C52H82O24/c1-21(56)69-20-52-24(15-47(3,4)42(41(52)66)70-22(2)57)23-9-10-28-48(5)13-12-30(49(6,19-55)27(48)11-14-50(28,7)51(23,8)16-29(52)58)73-46-39(75-45-36(64)34(62)32(60)26(18-54)72-45)37(65)38(40(76-46)43(67)68)74-44-35(63)33(61)31(59)25(17-53)71-44/h9,24-42,44-46,53-55,58-66H,10-20H2,1-8H3,(H,67,68)/t24-,25+,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41-,42-,44-,45-,46+,48-,49+,50+,51+,52-/m0/s1 CJFSVYYGNWQUMQ-HENVUBSDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)C)COC(=O)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC100888 n.a. 1,1,3a-trimethyl-7-methylidene-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalene 595370 C15H24 204.1878008 1.6864 3.11 6.642 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11-13H,1,5-9H2,2-4H3 YLHIMAHFOWREAD-UHFFFAOYSA-N C=C1CCCC2(C1C1C(C1(C)C)CC2)C NPC100891 n.a. (8R)-4',9,9'-trihydroxy-6'-methoxy-3-[(1E,3E)-penta-1,3-dienyl]spiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,2'-cyclopenta[g]naphthalene]-1,1',3',5',8'-pentone 11016980 UNPD168334 C30H21NO9 539.1216313 -1.9038 3.66 1.393 6 4 171.32 3 6 40 0 InChI=1S/C30H21NO9/c1-3-4-5-6-14-10-13-9-12-7-8-30(22(12)26(36)17(13)29(39)31-14)27(37)20-21(28(30)38)25(35)19-18(24(20)34)15(32)11-16(40-2)23(19)33/h3-6,9-11,34-36H,7-8H2,1-2H3,(H,31,39)/b4-3+,6-5+/t30-/m1/s1 BZONSJUONOFNNP-ABUMUNDQSA-N C/C=C/C=C/c1nc(O)c2c(c1)cc1c(c2O)[C@]2(CC1)C(=O)c1c(C2=O)c(O)c2c(c1O)C(=O)C=C(C2=O)OC NPC100893 n.a. (10E)-heptadeca-1,10-dien-4,6-diyne-3,8,9-triol 6475018 41075 C17H24O3 276.1725446 -0.0211 3 3.636 3 3 60.69 8 0 20 0 InChI=1S/C17H24O3/c1-3-5-6-7-8-9-13-16(19)17(20)14-11-10-12-15(18)4-2/h4,9,13,15-20H,2-3,5-8H2,1H3/b13-9+ JKOCBLSUHOIHCL-UKTHLTGXSA-N CCCCCC/C=C/C(C(C#CC#CC(C=C)O)O)O NPC100898 n.a. methyl (E)-2-[(2S,3S,12bR)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 15560576 UNPD122607 20122 C23H30N2O4 398.2205574 -0.8415 3.33 3.156 5 1 63.79 6 4 29 0 InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19-/m1/s1 LELBFTMXCIIKKX-MYLQJJOTSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@H]1CC)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC NPC100899 n.a. UNPD198006 C20H21NO6 371.1368874 -1.0289 2.89 1.967 2 1 75.25 6 3 27 0 InChI=1S/C20H21NO6/c1-23-11-8-12(19(26-4)17(9-11)25-3)14-10-15(22)18-13(21-14)6-7-16(24-2)20(18)27-5/h6-10H,1-5H3,(H,21,22) ACSVHOKPABBLKQ-UHFFFAOYSA-N COc1cc(OC)c(c(c1)c1cc(=O)c2c([nH]1)ccc(c2OC)OC)OC NPC100909 n.a. ZINC000070455208 C30H50O2 442.3810808 2.6517 4.54 10.752 2 1 37.3 0 5 32 1 InChI=1S/C30H50O2/c1-25(2)14-9-15-27(5)20(25)13-17-30(8)21(27)10-11-22-28(6)18-23(31)26(3,4)24(32)19(28)12-16-29(22,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20-,21+,22+,23+,27-,28-,29+,30+/m0/s1 FECOIJILTPATFH-JDUAUEDGSA-N O[C@@H]1C[C@@]2(C)[C@H](C(=O)C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C NPC100911 n.a. 5458573 C28H30O9 510.1889825 -0.4072 3.55 0.685 9 1 125.43 0 8 37 0 InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4,6-7,14-16,18-19,33H,5,8-12H2,1-3H3/t14-,15+,16-,18+,19-,23+,24-,25-,26?,27-,28-/m0/s1 HVTFEHJSUSPQBK-CUWFRZQNSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)C3(O)CC[C@H]2[C@H]4CC=C3[C@]2(C)C(=O)C=CC3)O1)C NPC100931 n.a. (2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 14282774 ZINC000034264756 C21H22O12 466.1111261 -4.6738 2.45 -1.509 7 8 206.6 4 4 33 1 InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-3-7(1-2-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18+,19-,20-,21-/m1/s1 CZOXIGOPZRIBJM-JUIPTLLLSA-N OC[C@H]1O[C@@H](Oc2cc(ccc2O)[C@H]2Oc3cc(O)cc(c3C(=O)[C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC100949 n.a. UNPD214936 C20H20O7 372.120903 -1.8094 2.89 1.373 3 2 94.45 4 4 27 0 InChI=1S/C20H20O7/c1-24-15-7-10(3-5-13(15)21)18-12-9-26-19(17(12)20(23)27-18)11-4-6-14(22)16(8-11)25-2/h3-8,12,17-19,21-22H,9H2,1-2H3/t12-,17-,18-,19-/m1/s1 JOVBAVJQHJYOID-HAFFEQERSA-N COc1cc(ccc1O)[C@H]1OC[C@@H]2[C@H]1C(=O)O[C@@H]2c1ccc(c(c1)OC)O NPC100950 n.a. bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(Z)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate 11586164 UNPD22725 9112 C51H64O24 1060.378753 -5.286 4.43 4.19 22 10 362.88 26 6 75 3 InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3/b18-13-/t33-,34-,35-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48-,49+,51-/m1/s1 VNORMJNLBQYATD-VIAIADOOSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)C[C@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)OC(=O)/C=C\c2ccccc2)O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC100956 n.a. 441735 C22H33NO5 391.2358732 -1.8885 3.22 0.845 6 2 79.23 2 5 28 0 InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12-,13+,14-,15+,16-,17-,18?,20+,21-,22+/m1/s1 YPSAOPXJHSESSR-ATENDURSSA-N CO[C@H]1CC[C@@]2([C@@H]3[C@]41C(N(C2)CC)[C@H]([C@H]3O)[C@@]1([C@@H]2[C@H]4C[C@@H](CC1)OC2=O)O)C NPC100973 n.a. 3-oxo-3-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]propanoic acid 5319243 ZINC000033832402 31488 C10H16O9 280.0794321 -1.9407 1.57 -1.515 9 4 142.75 6 1 19 0 InChI=1S/C10H16O9/c1-17-10-9(16)8(15)7(14)4(19-10)3-18-6(13)2-5(11)12/h4,7-10,14-16H,2-3H2,1H3,(H,11,12)/t4-,7-,8+,9-,10-/m1/s1 JHZXMTZJWGLQRP-PMZAMSJHSA-N CO[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O NPC101 n.a. azane;2-methylpropanoic acid 13684994 C4H8O2.H3N 88.0524295 0.4945 1.68 0.466 2 1 37.3 1 0 6 0 InChI=1S/C4H8O2.H3N/c1-3(2)4(5)6;/h3H,1-2H3,(H,5,6);1H3 MDUBPQGQPBQGGN-UHFFFAOYSA-N CC(C(=O)O)C.N NPC101001 n.a. UNPD193921 C20H20O6 356.1259884 -0.5148 3 1.237 1 4 107.22 3 3 26 0 InChI=1S/C20H20O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-8,14,21-24H,4,9H2,1-2H3/t14-/m1/s1 BAEYWOSUJSUYFI-CQSZACIVSA-N CC(=CCc1c(O)ccc(c1O)[C@H]1COc2c(C1=O)c(O)cc(c2)O)C NPC101020 n.a. ZINC000095909818 C20H26O6 362.1729386 -1.4258 3 2.156 2 3 88.38 8 2 26 0 InChI=1S/C20H26O6/c1-5-26-20(2,14-7-9-17(23)19(11-14)25-4)15(12-21)13-6-8-16(22)18(10-13)24-3/h6-11,15,21-23H,5,12H2,1-4H3/t15-,20-/m1/s1 UEIZIIBKVWSXIK-FOIQADDNSA-N CCO[C@@]([C@@H](c1ccc(c(c1)OC)O)CO)(c1ccc(c(c1)OC)O)C NPC101035 n.a. UNPD80480 C23H36O6 408.2511889 1.4144 3.33 3.197 6 1 82.06 6 1 29 0 InChI=1S/C23H36O6/c1-16(2)17-9-11-18(21(25)27-4)8-7-15-23(3,29-6)20(24)14-13-19(12-10-17)22(26)28-5/h8,10,12,16,20,24H,7,9,11,13-15H2,1-6H3/b17-10-,18-8-,19-12+/t20-,23+/m0/s1 ZCQHIVUOFDKQRZ-KTQYOKFHSA-N COC(=O)/C/1=C\CC[C@@](C)(OC)[C@@H](O)CC/C(=C\C=C(\CC1)/C(C)C)/C(=O)OC NPC101042 n.a. 12303833 UNPD69466 3961 C24H40N2 356.3191493 0.5176 3.88 4.999 2 0 6.48 1 5 26 0 InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18+,19+,20+,21-,22-,23-,24-/m0/s1 GPLGAQQQNWMVMM-JLGZHIAASA-N CN([C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@@H](N(C2)C)C)C1)C)C NPC101045 n.a. UNPD166806 C50H78O16 934.5289864 -2.3351 5.2 7.756 16 6 245.04 15 7 66 4 InChI=1S/C50H78O16/c1-10-12-22-61-40(57)36-32(53)31(52)35(56)42(64-36)66-38-34(55)33(54)37(41(58)62-23-13-11-2)65-43(38)63-30-15-16-48(7)29(45(30,3)4)14-17-50(9)39(48)28(51)24-26-27-25-47(6,44(59)60)19-18-46(27,5)20-21-49(26,50)8/h24,27,29-39,42-43,52-56H,10-23,25H2,1-9H3,(H,59,60)/t27-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,42+,43-,46+,47-,48+,49-,50-/m0/s1 OAOHWIZVTUTTNU-IMUKJHFISA-N CCCCOC(=O)[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@]2([C@H]3C(=O)C=C3[C@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2)C(=O)O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C(=O)OCCCC)[C@@H]([C@H]([C@@H]1O)O)O NPC10105 n.a. MOL004562 C52H86O23 1078.555989 -6.5685 4.65 0.955 23 13 355.29 16 9 75 3 InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,48+,49-,50+,51+,52-/m1/s1 LOSNTJHBTWBJCC-CITGXLLFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC101078 n.a. hexacosyl tetracosanoate 5315798 ZINC000085490208 3437 C50H100O2 732.7723324 -12.9021 6.74 26.311 2 0 26.3 48 0 52 2 InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-49H2,1-2H3 IMCKMHHQCQXGSC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC NPC101079 n.a. (2S)-2-amino-5-[[(1R)-1-carboxy-2-propylsulfanylethyl]amino]-5-oxopentanoic acid 54090099 UNPD1934 C11H20N2O5S 292.1092927 -1.5014 1.79 -2.142 7 4 158.51 10 0 19 0 InChI=1S/C11H20N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h7-8H,2-6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 MTFUIXBAXHURMH-YUMQZZPRSA-N CCCSC[C@@H](C(=O)O)N=C(CC[C@@H](C(=O)O)N)O NPC101098 n.a. (2S,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 10114809 UNPD158321 C21H22O11 450.1162115 -4.1738 2.56 -0.806 6 7 186.37 3 4 32 1 InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20-,21-/m0/s1 ZROGCCBNZBKLEL-XEXNSLJOSA-N Oc1cc(O)c2c(c1)O[C@H]([C@H](C2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC101100 n.a. (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylheptoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 16203400 UNPD154861 C70H118O37 1550.735195 -11.1403 5.09 -1.709 37 23 594.51 27 11 107 3 InChI=1S/C70H118O37/c1-25(27(3)23-94-67-60(50(86)45(81)40(103-67)24-95-62-53(89)46(82)41(77)34(17-71)97-62)106-65-56(92)51(87)58(38(21-75)101-65)104-63-54(90)47(83)42(78)35(18-72)98-63)6-7-26(2)31-10-11-32-30-9-8-28-16-29(12-14-69(28,4)33(30)13-15-70(31,32)5)96-68-61(49(85)44(80)37(20-74)100-68)107-66-57(93)52(88)59(39(22-76)102-66)105-64-55(91)48(84)43(79)36(19-73)99-64/h8,25-27,29-68,71-93H,6-7,9-24H2,1-5H3/t25-,26-,27-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67-,68-,69+,70-/m1/s1 DADCTORALTXQBZ-KIVYAYRESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H]([C@@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)C)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC101118 n.a. 12096379 UNPD30568 20095 C39H60O11 704.4135627 -0.3125 4.54 5.657 11 3 158.05 8 7 50 2 InChI=1S/C39H60O11/c1-19-16-23(32(35(6,7)45)48-21(3)41)49-29-27(19)36(8)14-15-39-18-38(39)13-12-26(50-33-30(47-20(2)40)28(43)22(42)17-46-33)34(4,5)24(38)10-11-25(39)37(36,9)31(29)44/h19,22-30,32-33,42-43,45H,10-18H2,1-9H3/t19-,22-,23-,24+,25+,26+,27+,28+,29-,30-,32+,33+,36-,37-,38-,39+/m1/s1 HOEACCWXJIUNFZ-PJDTTXJDSA-N CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C(=O)[C@H]1[C@@H]2[C@H](C)C[C@@H](O1)[C@@H](C(O)(C)C)OC(=O)C)C NPC101119 n.a. 1,1,3-trimethyl-3-phenyl-2H-indene 19793 40552 C18H20 236.1565006 1.6426 3.44 10.072 0 0 0 1 3 18 1 InChI=1S/C18H20/c1-17(2)13-18(3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)17/h4-12H,13H2,1-3H3 ICLPNZMYHDVKKI-UHFFFAOYSA-N CC1(CC(c2c1cccc2)(C)C)c1ccccc1 NPC101122 n.a. undecan-6-ylbenzene 20660 ZINC000085531509 17125 C17H28 232.2191009 -1.4203 3.33 10.014 0 0 0 9 1 17 1 InChI=1S/C17H28/c1-3-5-8-12-16(13-9-6-4-2)17-14-10-7-11-15-17/h7,10-11,14-16H,3-6,8-9,12-13H2,1-2H3 WCABIRIFXVXGQH-UHFFFAOYSA-N CCCCCC(c1ccccc1)CCCCC NPC101153 n.a. 4-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol 10247670 UNPD95045 C20H20O6 356.1259884 -1.8128 3 2.13 2 1 66.38 3 5 26 0 InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1 VBIRCRCPHNUJAS-AFHBHXEDSA-N COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 NPC101218 n.a. 101690814 UNPD20909 C44H70O14 822.4765569 -1.9771 4.76 3.836 14 7 214.06 8 8 58 2 InChI=1S/C44H70O14/c1-22-30(49)35(58-36-32(51)31(50)34(55-23(2)47)24(19-45)56-36)33(52)37(54-22)57-29-11-12-39(5)25(40(29,6)20-46)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-53-44)28(48)18-42(41,44)8/h10,14,22,24-37,45-46,48-52H,9,11-13,15-21H2,1-8H3/t22-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,39+,40+,41-,42+,43-,44+/m1/s1 PAEBOQPQAZCVKP-TVYJJVMUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)O)O NPC101219 n.a. ethyl octadecanoate 8122 UNPD138093 40397 C20H40O2 312.3028305 -3.9723 3.44 9.452 2 0 26.3 18 0 22 2 InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3 MVLVMROFTAUDAG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OCC NPC101236 n.a. MOL006220 C40H58O4 602.4335103 6.7155 5.42 8.781 4 3 73.22 10 3 44 1 InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-23,33-34,41-43H,24-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-23-,35-22-/t33-,34+,38-,39-,40+/m1/s1 UOFVIYXYKMPTKC-SHYLTWGGSA-N C/C(=C\C=C\C(=C/C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\1/C(C)(C)C[C@H](C[C@@]1(C)O)O)/C)/C NPC101237 n.a. ZINC000070455359 C30H42N4O3 507.3335162 -0.5404 3.99 7.082 6 3 102.1 8 4 37 1 InChI=1S/C30H42N4O3/c1-19(31-7)25(35)33-24(28(2,3)4)27(37)34-18-17-29(5)16-15-23(30(29,34)6)32-26(36)22-14-10-12-20-11-8-9-13-21(20)22/h8-14,19,23-24,31H,15-18H2,1-7H3,(H,32,36)(H,33,35)/p+1/t19-,23-,24+,29+,30+/m0/s1 VBQJWOFQCTULPN-CFZPAZQDSA-O C[NH2+][C@H](C(=N[C@@H](C(C)(C)C)C(=O)N1CC[C@@]2([C@@]1(C)[C@H](CC2)N=C(c1cccc2c1cccc2)O)C)O)C NPC101241 n.a. (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 15839579 UNPD125350 C28H44O8 508.3036184 -1.3578 3.66 -0.853 8 7 158.68 5 4 36 1 InChI=1S/C28H44O8/c1-14(24(2,3)34)9-22(33)27(6,35)21-7-8-28(36)16-11-17(29)15-10-18(30)19(31)12-25(15,4)23(16)20(32)13-26(21,28)5/h11,15,18-23,30-36H,1,7-10,12-13H2,2-6H3/t15-,18+,19-,20+,21-,22+,23+,25-,26+,27+,28+/m0/s1 NDWGRONXKHTPNQ-VCSIHVNPSA-N O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(C2=CC(=O)[C@H]3[C@]([C@@H]12)(C)C[C@H](O)[C@@H](C3)O)O)[C@]([C@@H](CC(=C)C(O)(C)C)O)(O)C NPC101245 n.a. formyl 2-methylbenzoate 20063091 C9H8O3 164.0473441 0.3585 2.12 3.524 3 0 43.37 3 1 12 0 InChI=1S/C9H8O3/c1-7-4-2-3-5-8(7)9(11)12-6-10/h2-6H,1H3 ZAEFHXWWOCVZKR-UHFFFAOYSA-N O=COC(=O)c1ccccc1C NPC101251 n.a. UNPD199613 C15H20O10 360.1056468 -2.7081 2.01 -1.124 7 5 155.14 6 2 25 0 InChI=1S/C15H20O10/c1-22-13-7(17)3-6(14(21)23-2)4-8(13)24-15-12(20)11(19)10(18)9(5-16)25-15/h3-4,9-12,15-20H,5H2,1-2H3/t9-,10-,11+,12-,15-/m1/s1 NULTZDVVDLXXAM-BJIWRROBSA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2OC)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC101254 n.a. 3-[2,3-dihydroxy-6-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]phenyl]-4-methyl-6-[(1S)-1,2,2-trimethylcyclopentyl]benzene-1,2-diol 10434712 UNPD89368 C30H42O4 466.3083098 1.4892 4.32 9.826 0 4 80.92 3 4 34 1 InChI=1S/C30H42O4/c1-17-15-19(29(7)13-9-11-27(29,3)4)23(31)25(33)21(17)22-18(2)16-20(24(32)26(22)34)30(8)14-10-12-28(30,5)6/h15-16,31-34H,9-14H2,1-8H3/t29-,30-/m1/s1 TZWQPPFRZCEUCT-LOYHVIPDSA-N Cc1cc(c(c(c1c1c(C)cc(c(c1O)O)[C@@]1(C)CCCC1(C)C)O)O)[C@@]1(C)CCCC1(C)C NPC101261 n.a. methyl 2-[(1S,3R,6R,7R,10S,11E,14S)-7-acetyloxy-6,10-dihydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadec-11-en-3-yl]prop-2-enoate 46193473 UNPD115649 C23H36O7 424.2461035 0.6887 3.22 2.16 7 2 105.59 5 2 30 0 InChI=1S/C23H36O7/c1-15(20(25)28-6)17-8-13-22(4,27)18(29-16(2)24)9-12-21(3,26)10-7-11-23(5)19(14-17)30-23/h7,10,17-19,26-27H,1,8-9,11-14H2,2-6H3/b10-7+/t17-,18-,19+,21-,22-,23+/m1/s1 HYGQABJPKDJZNQ-DWXMRTLXSA-N COC(=O)C(=C)[C@@H]1CC[C@@](C)(O)[C@@H](CC[C@](/C=C/C[C@]2([C@H](C1)O2)C)(C)O)OC(=O)C NPC101278 n.a. cyclohexen-1-ylbenzene 13043 C12H14 158.1095504 0.0142 2.78 6.128 0 0 0 1 2 12 1 InChI=1S/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2 WCMSFBRREKZZFL-UHFFFAOYSA-N C1CCC(=CC1)c1ccccc1 NPC101289 n.a. (1S,6R)-3-methyl-6-propan-2-ylcyclohex-3-en-1-ol 21604552 UNPD80575 C10H18O 154.1357652 0.7951 2.45 2.249 1 1 20.23 1 1 11 0 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h4,7,9-11H,5-6H2,1-3H3/t9-,10+/m1/s1 UDQXLNRIDGDFAR-ZJUUUORDSA-N CC1=CC[C@@H]([C@H](C1)O)C(C)C NPC101318 n.a. (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-3,8,12,14,17-pentol 46173994 UNPD4267 19346 C21H34O6 382.2355388 -2.2681 3.11 -0.3 6 6 121.38 1 4 27 1 InChI=1S/C21H34O6/c1-12(22)19(25)8-9-21(27)18(19,3)16(24)11-15-17(2)6-5-14(23)10-13(17)4-7-20(15,21)26/h4,12,14-16,22-27H,5-11H2,1-3H3/t12-,14-,15+,16+,17-,18+,19+,20-,21+/m0/s1 WIOBOUWMWWLZKG-QBZJCNLTSA-N O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](O)[C@]2([C@]3(O)CC[C@@]2(O)[C@@H](O)C)C)O)C1)C NPC101324 n.a. UNPD7487 C34H22O22 782.0602723 -6.5602 2.78 -2.067 10 13 377.42 0 8 56 1 InChI=1S/C34H22O22/c35-7-2-5-10(19(39)18(7)38)11-15-13-12-14(32(49)55-29(13)24(44)21(11)41)9(20(40)23(43)28(12)56-33(15)50)4-1-6(17(37)22(42)16(4)36)31(48)54-27-8(3-52-30(5)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34+/m1/s1 SSIRGMIVWUBXFB-FVAJSQOJSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c5c(c(c5cc(C(=O)O[C@H]2[C@@H]([C@H]1O)O)c(O)c(c5O)O)c(O)c3O)c(=O)o4)O)O NPC101325 n.a. dimethyl (4aR,6aS,7R,11aS,11bS)-11b-formyl-7-methyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,4-dicarboxylate 24854301 ZINC000059585834 29977 C22H28O6 388.1885886 -0.9912 3.22 3.938 5 0 82.81 5 4 28 0 InChI=1S/C22H28O6/c1-13-14-5-6-18-21(12-23,16(14)11-17-15(13)7-10-28-17)8-4-9-22(18,19(24)26-2)20(25)27-3/h7,10,12-14,16,18H,4-6,8-9,11H2,1-3H3/t13-,14+,16+,18-,21+/m1/s1 UICODADYHFQXOT-UTYHWBTFSA-N COC(=O)C1(CCC[C@]2([C@H]1CC[C@@H]1[C@@H]2Cc2c([C@@H]1C)cco2)C=O)C(=O)OC NPC101330 n.a. UNPD64675 C20H24O6 360.1572885 1.4979 3 3.049 5 2 85.22 8 2 26 0 InChI=1S/C20H24O6/c1-12(2)17(26-23)10-15(21)13(3)8-9-24-18-11-19(22)25-16-7-5-6-14(4)20(16)18/h5-8,11,15,17,21,23H,1,9-10H2,2-4H3/b13-8+/t15-,17-/m0/s1 NKPVHABUNKIXAV-ZJTAJZJASA-N OO[C@H](C(=C)C)C[C@@H](/C(=C/COc1cc(=O)oc2c1c(C)ccc2)/C)O NPC101336 n.a. methyl (1S,4aS,5R,7aS)-5-hydroxy-7-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 70686274 UNPD218665 C17H24O10 388.136947 -2.7435 2.23 -1.802 10 5 155.14 5 3 27 0 InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5,8-14,16-22H,1,3-4H2,2H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 LSKCMNWGAHRXNA-LPGRTNKPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC10134 n.a. UNPD104173 C19H26O10 414.152597 -2.7359 2.45 0.534 9 6 158.3 6 3 29 1 InChI=1S/C19H26O10/c1-2-9-3-5-10(6-4-9)28-19-17(25)15(23)14(22)12(29-19)8-27-18-16(24)13(21)11(20)7-26-18/h2-6,11-25H,1,7-8H2/t11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1 DZMYOBBWRZTUTA-UUOPEYFDSA-N C=Cc1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC101352 n.a. 5316859 6226 C26H43NO6 465.3090381 -2.5978 3.55 0.783 7 1 69.62 7 6 33 0 InChI=1S/C26H43NO6/c1-7-27-12-24(13-29-2)9-8-17(31-4)26-15-10-14-16(30-3)11-25(28,18(15)20(14)32-5)19(23(26)27)21(33-6)22(24)26/h14-23,28H,7-13H2,1-6H3/t14?,15?,16-,17?,18?,19+,20+,21-,22?,23?,24-,25+,26?/m0/s1 VWYQWWYODNKZAS-ZAUDRUAFSA-N COC[C@]12CCC(C34C2[C@@H](OC)[C@H](C3N(C1)CC)[C@@]1(C2C4CC([C@H]2OC)[C@H](C1)OC)O)OC NPC101368 n.a. (9S)-4-methoxy-8,9-dimethyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isoquinoline 442315 ZINC000002017925 12995 C13H17NO3 235.1208434 0.0291 2.45 1.23 1 0 30.93 1 3 17 0 InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/t8-/m0/s1 PNFBXEKHLUDPIM-QMMMGPOBSA-N COc1cc2CCN([C@H](c2c2c1OCO2)C)C NPC101374 n.a. 2,7,7-trimethylcyclohepta-2,4-dien-1-one 85794676 UNPD969 C10H14O 150.1044651 2.3536 2.45 1.606 1 0 17.07 0 1 11 0 InChI=1S/C10H14O/c1-8-6-4-5-7-10(2,3)9(8)11/h4-6H,7H2,1-3H3 OPQCAZJRIRHZQK-UHFFFAOYSA-N CC1=CC=CCC(C1=O)(C)C NPC101378 n.a. UNPD183371 C27H45NO2 415.3450297 -0.3658 4.1 5.405 3 3 52.49 2 5 30 1 InChI=1S/C27H45NO2/c1-16-5-8-23(28-15-16)17(2)25-24(30)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-30H,5,7-15H2,1-4H3/t16-,17-,19-,20-,21+,22+,23+,24-,25+,26+,27+/m1/s1 IRRHFODGOMSPEE-QVOHAWANSA-N C[C@@H]1CC[C@H](NC1)[C@H]([C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)O)C NPC101387 n.a. 3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-17-(1-hydroxy-5-methylhex-4-enyl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 11968572 9140 C40H66O12 738.4554276 -1.2649 4.54 5.36 12 7 195.6 10 6 52 3 InChI=1S/C40H66O12/c1-21(2)8-7-9-24(43)22-12-15-38(5)23(22)10-11-28-39(38,6)16-13-27-37(3,4)29(14-17-40(27,28)20-42)51-36-34(30(45)25(44)19-49-36)52-35-33(48)32(47)31(46)26(18-41)50-35/h8,20,22-36,41,43-48H,7,9-19H2,1-6H3/t22?,23?,24?,25-,26-,27?,28?,29?,30+,31-,32+,33-,34-,35+,36+,38?,39?,40?/m1/s1 ZJPSMWUOOWJQFT-ODNTZTBYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)OC2CCC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(CCC=C(C)C)O)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O NPC101401 n.a. (2S,3R,5R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione 10042510 19028 C19H26O5 334.1780239 -0.9335 3 -0.419 5 3 94.83 0 4 24 0 InChI=1S/C19H26O5/c1-17-9-15(22)14(21)8-12(17)13(20)7-11-10(17)3-5-18(2)16(23)4-6-19(11,18)24/h7,10,12,14-15,21-22,24H,3-6,8-9H2,1-2H3/t10?,12-,14+,15-,17+,18+,19+/m0/s1 OMQCWEJQYPUGJG-XZHGEWTNSA-N O=C1C=C2C([C@@]3([C@H]1C[C@@H](O)[C@H](C3)O)C)CC[C@]1([C@@]2(O)CCC1=O)C NPC101404 n.a. 42616714 2231 C32H45NO10 603.3043466 -4.4156 3.77 1.209 11 4 147.38 9 7 43 1 InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17?,18-,19-,20?,21-,22?,23?,24+,25+,26?,27+,29+,30-,31+,32-/m1/s1 DHJXZSFKLJCHLH-DOAVBYFASA-N COC[C@@]12CN(CC)[C@@H]3[C@]4(C2C(OC)[C@H]3[C@@]2(C3C4C[C@@](C3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@@H](C[C@H]1O)OC NPC101416 n.a. (4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl) 2-methylprop-2-enoate 494180 18508 C19H24O6 348.1572885 0.7209 2.89 0.705 6 1 89.9 3 3 25 0 InChI=1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3 UAGDSHSRQZJWSQ-UHFFFAOYSA-N O=C1OC2C(C1C)C(OC(=O)C(=C)C)C1(C(C(C2O)C)C=CC1=O)C NPC101422 n.a. 44576012 12142 C54H90O10 898.6533991 -6.5234 6.3 15.52 10 2 148.96 33 5 64 2 InChI=1S/C54H90O10/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-41(55)61-36-52-47(64-52)43-44-50(8,9)53(44,63-42(56)33-31-29-27-24-19-17-15-13-11-2)35-39(6)51(45(43)57)34-38(5)46(54(51,60)49(52)59)62-48(58)40(7)37(3)4/h34,37,39-40,43-44,46-47,49,59-60H,10-33,35-36H2,1-9H3/t39-,40?,43+,44-,46+,47-,49-,51+,52-,53+,54-/m1/s1 DQVMDPSQAAGKSN-LZYXWQDISA-N CCCCCCCCCCCCCCCC(=O)OC[C@@]12O[C@@H]1[C@@H]1C(=O)[C@@]3([C@@]([C@@H]2O)(O)[C@@H](OC(=O)C(C(C)C)C)C(=C3)C)[C@@H](C[C@@]2([C@H]1C2(C)C)OC(=O)CCCCCCCCCCC)C NPC101426 n.a. 5,6,7,8-tetrahydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 10961589 UNPD181493 C21H20O12 464.0954761 -4.8524 2.45 0.244 6 8 206.6 3 4 33 1 InChI=1S/C21H20O12/c1-6-10(23)13(26)17(30)21(31-6)33-20-12(25)9-11(24)14(27)15(28)16(29)19(9)32-18(20)7-2-4-8(22)5-3-7/h2-6,10,13,17,21-24,26-30H,1H3/t6-,10-,13+,17+,21-/m0/s1 XSSVMGXVGVASHY-AMWZKJLXSA-N Oc1ccc(cc1)c1oc2c(O)c(O)c(c(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC101428 n.a. UNPD25898 C38H44O9 644.298533 2.3125 4.65 2.77 6 3 139.59 6 5 47 0 InChI=1S/C38H44O9/c1-17(2)9-10-22-30-26(25-21(18(3)4)12-13-36(8,45-30)33(25)42)29(40)27-28(39)23-15-20-16-24-35(6,7)47-37(32(20)41,14-11-19(5)34(43)44)38(23,24)46-31(22)27/h9,11,15,20-21,24-25,33,40,42H,3,10,12-14,16H2,1-2,4-8H3,(H,43,44)/b19-11-/t20-,21+,24+,25+,33+,36+,37+,38-/m1/s1 CNLRVNKFKWLFJE-LRMKSWRHSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1O[C@@]1(C)CC[C@H]([C@@H]2[C@@H]1O)C(=C)C)O)C NPC101429 n.a. 6H-[1]benzofuro[3,2-c]chromene-3,9-diol 442667 ZINC000000899097 C15H10O4 254.0579088 -1.2172 2.67 1.893 0 2 62.83 0 4 19 0 InChI=1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2 WYIDBNAGSMCMET-UHFFFAOYSA-N Oc1ccc2c(c1)OCc1c2oc2c1ccc(c2)O NPC101430 n.a. (3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 101236698 C60H50O24 1154.269202 -10.5559 5.42 -0.317 4 20 441.52 7 12 84 1 InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54?,55?,56?,57?/m0/s1 QFLMUASKTWGRQE-CPKTYMGRSA-N Oc1cc(O)c2c(c1)OC([C@H]([C@@H]2c1c(O)cc(c2c1OC(c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1OC(c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1OC([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O NPC101443 n.a. 1-(2,4-dihydroxyphenyl)-3-[4-[4-[3-(2,4-dihydroxyphenyl)-3-oxopropyl]-2-hydroxyphenoxy]phenyl]propan-1-one 10029455 ZINC000034110164 12928 C30H26O8 514.1627678 -2.7888 3.88 4.868 2 5 144.52 10 4 38 0 InChI=1S/C30H26O8/c31-20-6-10-23(27(35)16-20)25(33)12-3-18-1-8-22(9-2-18)38-30-14-5-19(15-29(30)37)4-13-26(34)24-11-7-21(32)17-28(24)36/h1-2,5-11,14-17,31-32,35-37H,3-4,12-13H2 OCIOEDQDLZEZRK-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)CCc1ccc(cc1)Oc1ccc(cc1O)CCC(=O)c1ccc(cc1O)O NPC101458 n.a. (1R,3aR,5aR,5bR,7aR,11R,11aR,11bS,13aR,13bR)-11-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 14167335 ZINC000034239747 C30H48O2 440.3654308 3.2279 4.54 9.631 2 1 37.3 1 5 32 1 InChI=1S/C30H48O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-22,24-25,32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,24+,25+,27+,28+,29+,30-/m0/s1 POKGESLRCWHPFR-GEWRCSBCSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)CC(=O)C1(C)C)C NPC10146 n.a. 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 6455477 UNPD73317 C22H22O12 478.1111261 -4.1396 2.56 0.363 7 7 195.6 5 4 34 1 InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1 YCUNOXSUHVGZRI-XMHBHJPISA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC101466 n.a. (6aR,11aR)-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 442812 ZINC000000899890 31713 C16H14O5 286.0841235 -1.6255 2.67 1.351 0 2 68.15 1 4 21 0 InChI=1S/C16H14O5/c1-19-16-12(18)5-4-9-11-7-20-13-6-8(17)2-3-10(13)14(11)21-15(9)16/h2-6,11,14,17-18H,7H2,1H3/t11-,14-/m0/s1 FPRVFTCYJRERLF-FZMZJTMJSA-N COc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O NPC101469 n.a. 1-methyl-4-[(E)-prop-1-enyl]cyclohexene 5319725 14591 C10H16 136.1252005 1.8958 2.56 4.191 0 0 0 1 1 10 0 InChI=1S/C10H16/c1-3-4-10-7-5-9(2)6-8-10/h3-5,10H,6-8H2,1-2H3/b4-3+ YTTNUNRNRDQUKQ-ONEGZZNKSA-N C/C=C/C1CCC(=CC1)C NPC10147 n.a. methyl (1S,4aS,8S,8aS)-1-methyl-3-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylate 12304884 ZINC000072320407 C17H24O11 404.1318616 -2.8625 2.12 -1.112 11 4 161.21 5 3 28 1 InChI=1S/C17H24O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9,11-14,16-18,20-22H,3-4H2,1-2H3/t6-,7+,9+,11+,12+,13-,14+,16-,17-/m0/s1 QZCJFXSHMSZCLH-QAPDQXECSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)OC(=O)C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC101471 n.a. (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione 182295 UNPD191738 13470 C20H26O3 314.1881947 0.7725 3.33 3.391 2 1 54.37 1 3 23 0 InChI=1S/C20H26O3/c1-11(2)12-8-13-14(9-15(12)21)20(5)7-6-18(23)19(3,4)17(20)10-16(13)22/h8-9,11,17,21H,6-7,10H2,1-5H3/t17-,20+/m0/s1 VWUIHEHESVHLRX-FXAWDEMLSA-N CC(c1cc2C(=O)C[C@@H]3[C@](c2cc1O)(C)CCC(=O)C3(C)C)C NPC101476 n.a. methyl 2-[(1R,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate 6432008 UNPD207604 C13H20O3 224.1412445 -0.0847 2.56 2.139 3 0 43.37 6 1 16 0 InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+/t10-,11-/m1/s1 GEWDNTWNSAZUDX-XKFHPXPTSA-N CC/C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)OC NPC101479 n.a. 233185 UNPD214280 C28H44O3 428.3290453 2.8285 4.21 8.383 3 1 38.69 4 3 31 1 InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1 VXOZCESVZIRHCJ-SSMQBEIBSA-N O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C=C[C@@H](C(C)C)C)C)C)C=C3)C NPC101488 n.a. octacosan-14-ol 5320252 15924 C28H58O 410.4487665 -7.6081 4.43 14.187 1 1 20.23 25 0 29 2 InChI=1S/C28H58O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3 JBKPMCOKLJUDQU-UHFFFAOYSA-N CCCCCCCCCCCCCCC(CCCCCCCCCCCCC)O NPC101506 n.a. 3,4-dihydropyrano[3,4-c]pyridin-1-one 442532 ZINC000004098449 8291 C8H7NO2 149.0476785 0.1761 2.01 0.795 3 0 39.19 0 2 11 0 InChI=1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2 SIIDHCZFMSEKDS-UHFFFAOYSA-N O=C1OCCc2c1cncc2 NPC101508 n.a. 11354844 UNPD97850 27777 C42H64O16 824.419436 -3.3587 4.32 0.453 16 3 188.52 9 8 58 1 InChI=1S/C42H64O16/c1-20-36(44)29(47-6)14-34(52-20)57-38-22(3)54-35(16-31(38)49-8)58-37-21(2)53-33(15-30(37)48-7)55-28-13-23-9-11-25-26(40(23,4)17-27(28)43)12-10-24-18-50-41(5)42(24,46)32(19-51-41)56-39(25)45/h9,18,20-22,25-38,43-44,46H,10-17,19H2,1-8H3/t20-,21-,22+,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+,36-,37-,38-,40+,41+,42+/m1/s1 HSJIBYPSTQHJEF-BFVXJHJWSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@]1([C@H](OC3=O)CO2)O)C NPC10151 n.a. 101826551 UNPD100203 C56H92O27 1196.582598 -7.883 4.65 -0.565 27 15 414.21 14 11 83 3 InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-/m1/s1 QERHBVOJJKVACB-WFSGAHTASA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC101515 n.a. 441743 C32H44N2O8 584.3097664 -2.6202 3.88 3.018 10 3 130.28 8 7 42 0 InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 NWBWCXBPKTTZNQ-BAERZWJTSA-N CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C NPC101522 n.a. 2,6-dimethylheptadecane 545603 40814 C19H40 268.3130013 -1.3556 3.55 11.029 0 0 0 14 0 19 2 InChI=1S/C19H40/c1-5-6-7-8-9-10-11-12-13-16-19(4)17-14-15-18(2)3/h18-19H,5-17H2,1-4H3 RHDKKTYWDZUSCS-UHFFFAOYSA-N CCCCCCCCCCCC(CCCC(C)C)C NPC101535 n.a. 101615200 UNPD140368 C22H34O3 346.2507949 0.9193 3.55 5.38 3 1 46.53 3 4 25 1 InChI=1S/C22H34O3/c1-14-11-22-12-16(14)6-7-17(22)21(4)9-5-8-20(3,13-23)18(21)10-19(22)25-15(2)24/h16-19,23H,1,5-13H2,2-4H3/t16-,17+,18-,19+,20-,21+,22+/m1/s1 AEEKIKNDLRNSJD-CSGHFTSRSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@H](OC(=O)C)[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C NPC101542 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 76326994 UNPD34907 C53H86O22 1074.561074 -4.5046 4.87 3.807 22 13 353.9 12 9 75 3 InChI=1S/C53H86O22/c1-48(2)14-16-53(47(67)75-45-40(66)37(63)34(60)27(20-55)70-45)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)72-46-42(74-43-38(64)32(58)25(57)22-68-43)41(35(61)28(21-56)71-46)73-44-39(65)36(62)33(59)26(19-54)69-44/h8,24-46,54-66H,9-22H2,1-7H3/t24-,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1 OXVYRBXTKPWUPC-ONAHVQKTSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC101579 n.a. 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 12313122 UNPD180075 C28H32O16 624.1690349 -5.7305 2.78 -1.098 11 9 254.52 7 5 44 2 InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28+/m0/s1 UIDGLYUNOUKLBM-ZLEZCFKXSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O NPC10158 n.a. 57336524 4543 C26H46N2O 402.3610141 -0.1163 3.99 7.024 3 3 44.29 3 5 29 1 InChI=1S/C26H46N2O/c1-16(27-6)21-17(29)14-24(5)19-9-8-18-22(2,3)20(28-7)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h16-21,27-29H,8-15H2,1-7H3/t16?,17-,18+,19+,20-,21+,23-,24+,25-,26+/m1/s1 GMNAPBAUIVITMI-LVCLPGPWSA-N CNC([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)NC)C)C NPC101580 n.a. 2-butoxyethyl (9Z,12Z)-octadeca-9,12-dienoate 87553426 UNPD54205 C24H44O3 380.3290453 -1.4438 3.77 9.346 3 0 35.53 21 0 27 2 InChI=1S/C24H44O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(25)27-23-22-26-21-6-4-2/h9-10,12-13H,3-8,11,14-23H2,1-2H3/b10-9-,13-12- HOPWAAYGPGJTDW-UTJQPWESSA-N CCCCOCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC NPC101582 n.a. UNPD48482 C20H24O6 360.1572885 1.6389 3 0.725 6 1 89.9 3 3 26 0 InChI=1S/C20H24O6/c1-6-9(2)18(22)25-14-7-10(3)16-13(21)8-11(4)20(16,24)17-15(14)12(5)19(23)26-17/h6,8,12,14-15,17,24H,7H2,1-5H3/b9-6-/t12-,14-,15+,17-,20+/m0/s1 LEDWNNAHTKTAEH-YRBQZKPLSA-N C/C=C(\C(=O)O[C@H]1CC(=C2[C@]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)(O)C(=CC2=O)C)C)/C NPC101584 n.a. (3S)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 6432745 C29H48O 412.3705162 1.2566 4.54 11.071 1 1 20.23 5 4 30 1 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20?,21?,23-,24?,25?,26?,27?,28?,29?/m0/s1 HCXVJBMSMIARIN-WWUFFIEYSA-N CCC(C(C)C)/C=C/C(C1CCC2C1(C)CCC1C2CC=C2C1(C)CC[C@@H](C2)O)C NPC101593 n.a. UNPD95724 C20H30N2O3 346.2256428 -1.3038 3.11 2.084 5 0 49.85 3 4 25 0 InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-15-7-9-21-12-14-10-16(18(21)11-15)19(23)22-8-5-4-6-17(14)22/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15+,16+,17+,18-/m1/s1 WSSVDOWLXBYLHU-YBRVUSPGSA-N C/C=C(/C(=O)O[C@H]1CCN2[C@H](C1)[C@@H]1C[C@H](C2)[C@H]2N(C1=O)CCCC2)\C NPC101594 n.a. [(2R,3S,4R,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 102228838 UNPD22969 C29H36O16 640.2003351 -5.0641 2.89 -0.803 12 10 265.52 11 4 45 3 InChI=1S/C29H36O16/c1-12-22(36)23(37)25(39)28(43-12)42-11-20-27(45-21(35)7-3-13-2-5-15(30)17(32)8-13)24(38)26(40)29(44-20)41-10-19(34)14-4-6-16(31)18(33)9-14/h2-9,12,19-20,22-34,36-40H,10-11H2,1H3/b7-3+/t12-,19-,20+,22-,23+,24+,25+,26+,27+,28+,29+/m0/s1 IAXBXCJUSPUULA-OLUAFTSTSA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H](c1ccc(c(c1)O)O)O)/C=C/c1ccc(c(c1)O)O NPC101602 n.a. (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[[12-hydroxy-10-(hydroxymethyl)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 11968534 9158 C41H70O13 770.4816423 -1.5389 4.54 4.007 13 9 218.99 10 6 54 2 InChI=1S/C41H70O13/c1-21(2)9-8-13-40(7,50)22-10-14-39(6)29(22)23(44)17-27-38(39,5)15-11-26-37(3,4)28(12-16-41(26,27)20-43)53-36-34(30(46)24(45)19-51-36)54-35-33(49)32(48)31(47)25(18-42)52-35/h9,22-36,42-50H,8,10-20H2,1-7H3/t22?,23?,24-,25+,26?,27?,28?,29?,30-,31+,32-,33+,34+,35-,36-,38?,39?,40?,41?/m0/s1 ACBHUXKWIVNLOD-PFJNLRSHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(CCC=C(C)C)(O)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O NPC101613 n.a. (3S,4S)-4-[3-carboxy-1-oxo-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methoxy]propan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid 101151869 17199 C27H26O20 670.1017432 -5.4088 2.23 -2.444 14 11 344.8 11 4 47 3 InChI=1S/C27H26O20/c28-9-1-6(2-10(29)16(9)33)24(41)47-27-21(38)20(37)18(35)12(45-27)5-44-25(42)8(4-13(31)32)15-14-7(3-11(30)17(34)19(14)36)26(43)46-22(15)23(39)40/h1-3,8,12,15,18,20-22,27-30,33-38H,4-5H2,(H,31,32)(H,39,40)/t8?,12-,15+,18-,20+,21-,22+,27+/m1/s1 BNFJLSCQEIACTE-MVZZZYAMSA-N OC(=O)CC([C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC101634 n.a. UNPD167822 C20H34O3 322.2507949 1.5892 3.33 3.588 3 2 49.69 1 3 23 0 InChI=1S/C20H34O3/c1-7-12(2)14-10-15-19(5,23-14)11-13(21)17-18(3,4)9-8-16(22)20(15,17)6/h7,13-17,21-22H,8-11H2,1-6H3/b12-7+/t13-,14+,15+,16-,17+,19-,20+/m1/s1 HRURXHCQQKLODO-NNCOEODRSA-N C/C=C(/[C@@H]1C[C@H]2[C@@](O1)(C)C[C@H]([C@@H]1[C@]2(C)[C@H](O)CCC1(C)C)O)\C NPC101638 n.a. (3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 56840797 4036 C29H42O9 534.2828829 -2.3302 3.66 1.742 9 4 142.75 4 6 38 0 InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16?,18-,19+,20-,21+,22?,24-,25+,26+,27-,28-,29-/m0/s1 QBILRDAMJUPXCX-PXLUOVCNSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1CC(O)[C@@H](C(O1)C)O NPC101649 n.a. UNPD72848 C15H10O5 270.0528234 -1.2665 2.56 0.453 2 3 94.83 0 3 20 0 InChI=1S/C15H10O5/c1-6-4-7-8(5-11(6)18)15(20)13-10(17)3-2-9(16)12(13)14(7)19/h2-5,16-18H,1H3 RLTYFLICIIZAKQ-UHFFFAOYSA-N Cc1cc2c(cc1O)C(=O)c1c(C2=O)c(O)ccc1O NPC101658 n.a. (3R)-5,7-dihydroxy-3-(2,4,5-trimethoxyphenyl)-2,3-dihydrochromen-4-one 12971610 ZINC000014645832 5585 C18H18O7 346.1052529 -1.627 2.67 0.361 1 2 94.45 4 3 25 0 InChI=1S/C18H18O7/c1-22-13-7-15(24-3)14(23-2)6-10(13)11-8-25-16-5-9(19)4-12(20)17(16)18(11)21/h4-7,11,19-20H,8H2,1-3H3/t11-/m0/s1 DWYGHGCLIOYRFR-NSHDSACASA-N COc1cc(OC)c(cc1[C@@H]1COc2c(C1=O)c(O)cc(c2)O)OC NPC101679 n.a. 11585828 UNPD70531 C38H56N8O9 768.4170254 -4.0152 3.77 1.606 16 7 256.39 5 4 55 2 InChI=1S/C38H56N8O9/c1-7-21(4)31-36(53)42-26(18-24-12-14-25(47)15-13-24)33(50)41-23(6)37(54)45-16-8-10-27(45)34(51)39-19-29(48)40-22(5)32(49)43-30(20(2)3)38(55)46-17-9-11-28(46)35(52)44-31/h12-15,20-23,26-28,30-31,47H,7-11,16-19H2,1-6H3,(H,39,51)(H,40,48)(H,41,50)(H,42,53)(H,43,49)(H,44,52)/t21-,22-,23-,26-,27-,28-,30-,31-/m0/s1 RCLUPZYCRSJKQW-BNXWCBMGSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](C)N=C(O)CN=C([C@H]2N(C(=O)[C@@H](N=C([C@@H](N=C1O)Cc1ccc(cc1)O)O)C)CCC2)O)C(C)C)C NPC10168 n.a. (E)-3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one 14034812 UNPD165336 C19H20O6 344.1259884 -0.5702 2.89 2.703 1 1 74.22 7 2 25 0 InChI=1S/C19H20O6/c1-22-13-7-5-12(17(10-13)24-3)6-8-15(20)19-16(21)9-14(23-2)11-18(19)25-4/h5-11,21H,1-4H3/b8-6+ IAUDUEQNUVKNBT-SOFGYWHQSA-N COc1ccc(c(c1)OC)/C=C/C(=O)c1c(O)cc(cc1OC)OC NPC101680 n.a. [(4R,4aS,5R,6aR,11aS,11bR)-5-benzoyloxy-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl benzoate 10951647 UNPD76810 C34H36O6 540.2511889 0.0222 4.54 9.094 5 1 85.97 7 6 40 1 InChI=1S/C34H36O6/c1-22-25-15-18-38-28(25)20-27-26(22)19-29(40-31(36)24-13-8-5-9-14-24)34(37)32(2,16-10-17-33(27,34)3)21-39-30(35)23-11-6-4-7-12-23/h4-9,11-15,18,26-27,29,37H,1,10,16-17,19-21H2,2-3H3/t26-,27-,29+,32+,33+,34+/m0/s1 SCMZVYCEBFUYQW-JJHRHQKCSA-N O=C(c1ccccc1)OC[C@@]1(C)CCC[C@]2([C@@]1(O)[C@H](OC(=O)c1ccccc1)C[C@@H]1[C@@H]2Cc2c(C1=C)cco2)C NPC101682 n.a. (2R,3S)-8-[(2R,3S,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 102400062 UNPD182395 C30H26O13 594.1373409 -5.6416 3.33 0.06 2 11 240.99 3 6 43 1 InChI=1S/C30H26O13/c31-12-1-2-13-22(7-12)42-29(11-5-19(36)26(40)20(37)6-11)27(41)23(13)24-16(33)9-15(32)14-8-21(38)28(43-30(14)24)10-3-17(34)25(39)18(35)4-10/h1-7,9,21,23,27-29,31-41H,8H2/t21-,23+,27-,28+,29+/m0/s1 KQBOEJCDGYYZJZ-SKJPFCOYSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O NPC101692 n.a. UNPD197762 C15H24O3 252.1725446 1.254 2.78 1.098 3 2 57.53 5 1 18 0 InChI=1S/C15H24O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7,11,13-14,16-17H,4,6,8-9H2,1-3H3/b10-5+/t11-,13-,14+/m1/s1 YORRHCZTHOSEJZ-FVWHFSBDSA-N C[C@@H]([C@H]1C[C@H](O)C(=CC1=O)C)CC/C=C(/CO)\C NPC10171 n.a. 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 100925474 UNPD82653 C29H34O16 638.184685 -4.9819 2.89 -1.263 10 8 243.52 8 5 45 1 InChI=1S/C29H34O16/c1-10-21(32)24(35)26(37)28(42-10)41-9-19-23(34)25(36)27(38)29(45-19)43-12-6-13(30)20-14(31)8-15(44-16(20)7-12)11-4-17(39-2)22(33)18(5-11)40-3/h4-8,10,19,21,23-30,32-38H,9H2,1-3H3/t10-,19+,21-,23+,24+,25-,26+,27+,28+,29+/m0/s1 XQKBGHNKHIYCQA-NLHBWZQLSA-N COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC101711 n.a. 5369926 C15H22O 218.1670653 2.2947 3 3.987 1 0 12.53 2 3 16 0 InChI=1S/C15H22O/c1-10(2)6-7-15-12-8-11(12)13(3,4)9-14(15,5)16-15/h6-7,11-12H,1,8-9H2,2-5H3/b7-6+ JEWBTTPLZBTNTA-VOTSOKGWSA-N CC(=C)/C=C/C12OC2(C)CC(C2C1C2)(C)C NPC101712 n.a. N-[2-(1H-indol-3-yl)ethyl]-2-(methylamino)benzamide 5319506 UNPD72199 14128 C18H19N3O 293.1528122 -0.7771 3 4.528 4 3 60.41 5 3 22 0 InChI=1S/C18H19N3O/c1-19-16-8-4-3-7-15(16)18(22)20-11-10-13-12-21-17-9-5-2-6-14(13)17/h2-9,12,19,21H,10-11H2,1H3,(H,20,22) ALKZZCZKVMJWBG-UHFFFAOYSA-N CNc1ccccc1C(=NCCc1c[nH]c2c1cccc2)O NPC101713 n.a. (2S,3R,4S,5R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S,4S,5R)-4,5-dihydroxy-2,6,6-trimethyloxan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol 21579924 UNPD98694 C46H78O18 918.5188157 -3.6173 4.54 2.757 18 11 287.14 8 8 64 2 InChI=1S/C46H78O18/c1-41(2)26-10-14-44(6)27(15-21(47)29-20(9-13-45(29,44)7)46(8)16-22(48)37(57)42(3,4)64-46)43(26,5)12-11-28(41)62-40-36(63-39-35(56)31(52)24(50)18-59-39)33(54)32(53)25(61-40)19-60-38-34(55)30(51)23(49)17-58-38/h20-40,47-57H,9-19H2,1-8H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,43-,44+,45+,46-/m0/s1 MHJGIILTHJAIRY-KANWYQKQSA-N O[C@@H]1[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H](C(O1)(C)C)O)C)C NPC101715 n.a. (13S)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol 11291216 22918 C21H25NO4 355.1783583 -0.2407 3.22 2.326 1 1 51.16 3 4 26 0 InChI=1S/C21H25NO4/c1-12-14-5-6-17(23)21(26-4)16(14)11-22-8-7-13-9-18(24-2)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20?/m0/s1 PVYYNJAXBCIMNG-SVZXGPMESA-N COc1cc2c(cc1OC)CCN1C2[C@@H](C)c2c(C1)c(OC)c(cc2)O NPC101718 n.a. [(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-6-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-sulfonatooxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate 21606640 UNPD4724 C27H42O13S2 636.1910333 -2.5602 2.78 -0.044 13 2 225.61 7 5 42 1 InChI=1S/C27H42O13S2/c1-13(28)17-5-6-18-16-12-21(38-25-23(30)22(29)24(14(2)37-25)40-42(34,35)36)20-11-15(39-41(31,32)33)7-9-27(20,4)19(16)8-10-26(17,18)3/h8,14-18,20-25,29-30H,5-7,9-12H2,1-4H3,(H,31,32,33)(H,34,35,36)/p-2/t14-,15+,16+,17-,18+,20-,21+,22-,23-,24-,25+,26-,27-/m1/s1 ODZYKOCODGILSX-VYUXCLNLSA-L O[C@H]1[C@H](O[C@H]2C[C@H]3[C@@H]4CC[C@@H]([C@@]4(C)CC=C3[C@@]3([C@@H]2C[C@H](CC3)OS(=O)(=O)[O-])C)C(=O)C)O[C@@H]([C@H]([C@@H]1O)OS(=O)(=O)[O-])C NPC101724 n.a. 2-ethenyl-1,1-dimethyl-3-methylidenecyclohexane 550088 29104 C11H18 150.1408506 1.9689 2.67 4.936 0 0 0 1 1 11 0 InChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h5,10H,1-2,6-8H2,3-4H3 YRBXRKRLOGXJAN-UHFFFAOYSA-N C=CC1C(=C)CCCC1(C)C NPC101733 n.a. 21773247 UNPD72491 C15H20Br2O2 389.9830041 3.0177 2.67 2.51 2 1 29.46 0 3 19 0 InChI=1S/C15H20Br2O2/c1-9-7-11-14(8-10(9)16)12(2,3)15(17,19-11)6-5-13(14,4)18/h5-6,11,18H,7-8H2,1-4H3/t11-,13+,14-,15-/m0/s1 CPFUVETXJNUCPL-ATGSNQNLSA-N BrC1=C(C)C[C@H]2[C@]3(C1)[C@](C)(O)C=C[C@@](C3(C)C)(O2)Br NPC101738 n.a. 45934366 C32H40O8 552.2723182 0.7685 4.1 6.756 8 0 108.5 8 5 40 1 InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14- SDGDWRYYHQOQOJ-JXAWBTAJSA-N O=C(OC1C(C)CC2(C1C(OC(=O)C)C1(CCC3C(/C=C(\C2=O)/C)C3(C)C)CO1)OC(=O)C)Cc1ccccc1 NPC101748 n.a. 4-[(2R,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol 13844305 ZINC000014760155 C20H24O4 328.1674592 0.0944 3.22 5.684 0 1 47.92 6 3 24 1 InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3/t13-,14-/m1/s1 QDDILOVMGWUNGD-ZIAGYGMSSA-N COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc2c(c1)OCO2)C)C NPC101751 n.a. UNPD126272 C19H26O6 350.1729386 0.5282 2.89 1.368 6 2 93.06 3 3 25 0 InChI=1S/C19H26O6/c1-9(2)16(21)25-14-13-10(3)17(22)24-11(13)8-18(4)12(20)6-7-19(5,23)15(14)18/h11-15,20,23H,1,3,6-8H2,2,4-5H3/t11-,12+,13+,14-,15+,18-,19-/m0/s1 JBJSUETZPQOLDN-LKMJIRPGSA-N O=C(C(=C)C)O[C@H]1[C@H]2[C@@H](OC(=O)C2=C)C[C@@]2([C@@H]1[C@@](C)(O)CC[C@H]2O)C NPC101753 n.a. UNPD155138 C41H72O16 820.4820362 -5.3681 4.21 1.918 16 12 279.68 15 6 57 3 InChI=1S/C41H72O16/c1-18(2)20(10-13-54-37-32(51)30(49)35(57-37)25(46)17-55-38-33(52)29(48)34(56-38)24(45)16-42)7-6-19(3)27-28(47)31(50)36-40(27,5)12-9-26-39(4)11-8-21(43)14-22(39)23(44)15-41(26,36)53/h18-38,42-53H,6-17H2,1-5H3/t19-,20-,21+,22-,23+,24+,25+,26-,27+,28-,29-,30-,31-,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 VRNHKOVJPWZXPD-FYVUJJDLSA-N OC[C@@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)OCC[C@H](C(C)C)CC[C@H]([C@H]1[C@@H](O)[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C)O)O NPC101766 n.a. ZINC000038259912 C17H22O6 322.1416384 0.6411 2.67 2.866 5 2 93.06 8 1 23 0 InChI=1S/C17H22O6/c1-5-12(3)16(20)23-10-17(21,9-22-13(4)18)14-7-6-11(2)8-15(14)19/h5-8,19,21H,9-10H2,1-4H3/b12-5-/t17-/m1/s1 QFYNDCRFXVUINR-OMLDUKLJSA-N C/C=C(\C(=O)OC[C@@](c1ccc(cc1O)C)(COC(=O)C)O)/C NPC101785 n.a. 12304409 UNPD175603 40109 C27H44O4 432.3239599 0.1181 3.99 6.494 4 2 58.92 0 6 31 1 InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1 FWCXELAAYFYCSR-HJXRQQMRSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C NPC101786 n.a. UNPD113479 C39H46O10 674.3090977 -0.2917 4.65 6.706 10 3 144.28 12 7 49 2 InChI=1S/C39H46O10/c1-6-7-8-9-10-11-15-20-36-47-33-29-32-35(22-40,46-32)34(43)37(44)27(21-24(4)30(37)42)39(29,49-36)25(5)31(38(33,48-36)23(2)3)45-28(41)19-18-26-16-13-12-14-17-26/h10-21,25,27,29,31-34,40,43-44H,2,6-9,22H2,1,3-5H3/b11-10+,19-18+,20-15+/t25-,27-,29+,31-,32+,33-,34-,35+,36-,37-,38+,39+/m1/s1 PGWFWMDCOBABRO-MNFWPPMYSA-N CCCCC/C=C/C=C/[C@]12O[C@H]3[C@](O2)(C(=C)C)[C@@H]([C@H]([C@@]2(O1)[C@H]3[C@@H]1O[C@@]1([C@H]([C@]1([C@H]2C=C(C1=O)C)O)O)CO)C)OC(=O)/C=C/c1ccccc1 NPC101790 n.a. (4-hydroxy-2-methylphenyl) acetate 19848408 C9H10O3 166.0629942 0.1005 2.12 1.722 1 1 46.53 2 1 12 0 InChI=1S/C9H10O3/c1-6-5-8(11)3-4-9(6)12-7(2)10/h3-5,11H,1-2H3 RPBYFWCDWKXDJU-UHFFFAOYSA-N CC(=O)Oc1ccc(cc1C)O NPC10180 n.a. (4aR,5R,8R,8aR)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one 10683031 ZINC000015058362 37877 C15H20O4 264.1361591 -0.176 2.67 0.76 3 2 70.67 0 3 19 0 InChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3/t10-,13-,14+,15-/m1/s1 QXEXMTIZXNCRJO-QPKOPYBWSA-N Cc1coc2c1C(=O)[C@@H]1[C@](C2)(C)[C@H](O)CC[C@@]1(C)O NPC101804 n.a. 3-(2-hydroxy-3,4-dimethoxyphenyl)-2H-chromen-7-ol 11779541 ZINC000014758919 23884 C17H16O5 300.0997736 -0.8945 2.78 1.747 0 2 68.15 3 3 22 0 InChI=1S/C17H16O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-8,18-19H,9H2,1-2H3 SZZKTMJLZNFNGL-UHFFFAOYSA-N COc1c(OC)ccc(c1O)C1=Cc2c(OC1)cc(cc2)O NPC101806 n.a. 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 44257975 C27H30O16 610.1533849 -6.3274 2.67 -2.579 11 11 276.52 6 5 43 2 InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-11(32)5-14-17(21(18)35)10(31)4-13(40-14)8-1-2-12(9(30)3-8)42-27-25(39)23(37)20(34)16(7-29)43-27/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15?,16?,19-,20-,22+,23?,24?,25?,26+,27-/m1/s1 HVGLWBMWGLOBHA-ZFWWAFFJSA-N OCC1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(c(c3O)[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)O)C(C([C@@H]1O)O)O NPC101815 n.a. [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-undec-9-enoyl]oxypropyl] heptadecanoate;hexane 57339418 23163 C33H64NO8P.C6H14 633.4369546 -5.3717 3.99 10.727 9 2 144.19 34 0 43 2 InChI=1S/C33H64NO8P.C6H14/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-19-12-10-8-6-4-2;1-3-5-6-4-2/h4,6,31H,3,5,7-30,34H2,1-2H3,(H,37,38);3-6H2,1-2H3/b6-4+;/t31-;/m1./s1 IHMFOGGBLPFNGE-NZFZEANASA-N CCCCCC.CCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/C)COP(=O)(OCCN)O NPC10182 n.a. UNPD224045 C24H28O5 396.193674 0.0603 3.55 5.806 4 1 80.67 6 3 29 1 InChI=1S/C24H28O5/c1-23(2)11-4-12-24(3)19(15-26)18(14-25)20(13-21(23)24)29-22(28)10-7-16-5-8-17(27)9-6-16/h5-10,14-15,19,21,27H,4,11-13H2,1-3H3/t19-,21-,24+/m0/s1 YVIMZBRWYFADCK-ZCVJKFOLSA-N O=CC1=C(OC(=O)C=Cc2ccc(cc2)O)C[C@@H]2[C@]([C@H]1C=O)(C)CCCC2(C)C NPC101820 n.a. 2,2-dimethylhexan-3-one 221168 C8H16O 128.1201151 1.0905 2.23 1.754 1 0 17.07 3 0 9 0 InChI=1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3 PYCHXHVFOZBVEY-UHFFFAOYSA-N CCCC(=O)C(C)(C)C NPC101822 n.a. (4aR,6aR,6aR,6bR,8aS,11S,12S,12aS,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-3-one 101290252 UNPD10707 C30H50O2 442.3810808 2.5091 4.54 9.723 2 1 37.3 0 5 32 1 InChI=1S/C30H50O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21-,22+,24+,26-,27-,28+,29+,30-/m0/s1 VCUCVBNQZJFUDR-MUCDMIIJSA-N C[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@@]([C@]3(C)CC[C@@]2(C)CC[C@]1(C)O)(C)CC[C@@H]1[C@]4(C)CCC(=O)C1(C)C NPC101839 n.a. UNPD128963 C37H54O6 594.3920394 1.0025 4.87 8.127 4 3 96.22 4 6 43 1 InChI=1S/C37H54O6/c1-21-13-18-37(32(40)41)20-19-35(6)28(27(37)22(21)2)29(39)30(42-8)31-34(5)16-15-26(43-24-11-9-23(38)10-12-24)33(3,4)25(34)14-17-36(31,35)7/h9-13,22,25-31,38-39H,14-20H2,1-8H3,(H,40,41)/t22-,25+,26-,27-,28-,29+,30+,31+,34-,35+,36+,37-/m0/s1 XMKJZHFUCPILAV-OOQCDKNMSA-N CO[C@@H]1[C@H](O)[C@@H]2[C@@H]3[C@@H](C)C(=CC[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@H]1CC2)(C)C)Oc1ccc(cc1)O)C)C)C(=O)O)C NPC101850 n.a. 4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenol 49836433 ZINC000003589095 C18H24O 256.1827154 2.8614 3.33 7.589 0 1 20.23 6 1 19 1 InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m0/s1 LFYJSSARVMHQJB-SZEUEKNRSA-N C=C[C@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C NPC101853 n.a. UNPD87853 C20H24O3 312.1725446 1.5192 3.33 4.79 3 0 43.37 0 5 23 0 InChI=1S/C20H24O3/c1-10-16-14(23-18(10)22)8-13-12(17(16)21)4-5-15-19(13,2)7-6-11-9-20(11,15)3/h4,11,13-15H,5-9H2,1-3H3/t11-,13-,14-,15+,19+,20+/m0/s1 KIQWNCGQYMBUGO-VNIZZSJESA-N O=C1C2=C(C)C(=O)O[C@H]2C[C@H]2C1=CC[C@@H]1[C@]2(C)CC[C@@H]2[C@@]1(C)C2 NPC101858 n.a. UNPD61975 C21H38O9 434.2515828 -2.7228 2.78 -0.226 9 7 160.07 4 3 30 1 InChI=1S/C21H38O9/c1-19(2,27)10-5-7-20(3)12(23)6-8-21(4,28)17(20)16(10)30-18-15(26)14(25)13(24)11(9-22)29-18/h10-18,22-28H,5-9H2,1-4H3/t10-,11+,12+,13-,14+,15+,16-,17+,18+,20-,21-/m1/s1 VGXNFZRPOVNSBV-VIYDXFDISA-N OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2[C@](C)(O)CC[C@@H]3O)C)C(O)(C)C)[C@H]([C@H]([C@@H]1O)O)O NPC101864 n.a. methyl (1S,4aR,5S,8aR)-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 101987389 UNPD115359 C21H36O3 336.266445 0.8684 3.44 5.889 3 1 46.53 7 2 24 1 InChI=1S/C21H36O3/c1-15(11-14-22)7-9-17-16(2)8-10-18-20(17,3)12-6-13-21(18,4)19(23)24-5/h15,17-18,22H,2,6-14H2,1,3-5H3/t15-,17-,18+,20+,21-/m0/s1 RBLSXVITVQCZSU-SQFBREILSA-N OCC[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)OC)C NPC10187 n.a. 2,2,4a,8-tetramethyl-1,2a,3,4,5,6-hexahydrocyclobuta[i]indene 578929 16580 C15H24 204.1878008 2.6921 3.11 6.501 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h6,12H,5,7-10H2,1-4H3 WHXUZXDWQKUIJL-UHFFFAOYSA-N CC1=CCCC2(C31CC(C3CC2)(C)C)C NPC101870 n.a. 5-hydroxy-3-(4-hydroxy-7-methyl-5,8-dioxonaphthalen-1-yl)-2-methylnaphthalene-1,4-dione 12232585 ZINC000085850673 C22H14O6 374.0790382 -0.4497 3.22 1.01 4 2 108.74 1 4 28 0 InChI=1S/C22H14O6/c1-9-8-15(25)19-14(24)7-6-11(18(19)20(9)26)16-10(2)21(27)12-4-3-5-13(23)17(12)22(16)28/h3-8,23-24H,1-2H3 CKYANOPNBSDDHH-UHFFFAOYSA-N O=C1C(=C(C(=O)c2c1cccc2O)c1ccc(c2c1C(=O)C(=CC2=O)C)O)C NPC10188 n.a. [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] acetate 10596537 ZINC000039061509 308 C17H26O10 390.152597 -3.0762 2.23 -0.823 10 5 155.14 5 3 27 0 InChI=1S/C17H26O10/c1-7(19)25-9-5-17(2,23)11-8(9)3-4-24-15(11)27-16-14(22)13(21)12(20)10(6-18)26-16/h3-4,8-16,18,20-23H,5-6H2,1-2H3/t8-,9+,10+,11+,12+,13-,14+,15-,16-,17-/m0/s1 WEXQOMZVOZSANG-MUIWGTDSSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC101888 n.a. 53399184 4055 C27H26O18 638.111914 -4.8499 2.45 -0.519 15 11 310.66 3 5 45 2 InChI=1S/C27H26O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-2,7-8,13,19,22-23,27-38H,3-5H2 GCYIQTOCHJBSMY-UHFFFAOYSA-N OC1C2COC(=O)C3CC(=C(C(=C3C3=C(C(=C(CC3C(=O)OC1C(C(O2)OC(=O)c1cc(O)c(c(c1)O)O)O)O)O)O)O)O)O NPC101893 n.a. UNPD52502 C29H36O5 464.2562743 1.2294 4.1 6.639 5 2 83.83 4 4 34 1 InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(33)29(16-19(3)26(32)24(29)25(17)31)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31-32H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22+,24-,25-,26-,29+/m0/s1 LZNNPFFCMZVLLZ-NXMQWNJLSA-N O=C(O[C@]12C[C@@H]([C@@H]([C@@H]1[C@@H](O)/C(=C\C[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)/C)O)C)/C=C/c1ccccc1 NPC101899 n.a. 5,8-dihydroxy-2-phenylchromen-4-one 11055 ZINC000000898960 17839 C15H10O4 254.0579088 -1.4242 2.67 3.163 1 2 66.76 1 3 19 0 InChI=1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H KYLWJAUHHPTDDH-UHFFFAOYSA-N Oc1ccc(c2c1oc(cc2=O)c1ccccc1)O NPC101908 n.a. (2E,4E,6R)-7-(3,4-dimethoxyphenyl)-N-ethyl-6-hydroxyhepta-2,4-dienamide 72196849 UNPD214383 C17H23NO4 305.1627082 0.3239 2.78 2.239 3 2 71.28 8 1 22 0 InChI=1S/C17H23NO4/c1-4-18-17(20)8-6-5-7-14(19)11-13-9-10-15(21-2)16(12-13)22-3/h5-10,12,14,19H,4,11H2,1-3H3,(H,18,20)/b7-5+,8-6+/t14-/m0/s1 XAJXBWHLLVMCFS-OBUCXMDBSA-N CCN=C(/C=C/C=C/[C@@H](Cc1ccc(c(c1)OC)OC)O)O NPC101917 n.a. 1-methyl-2-[(6Z,9Z)-pentadeca-6,9-dienyl]quinolin-4-one 5319750 ZINC000031168178 14646 C25H35NO 365.2718647 -0.1459 3.99 9.775 2 0 20.31 12 2 27 2 InChI=1S/C25H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-21-25(27)23-19-16-17-20-24(23)26(22)2/h7-8,10-11,16-17,19-21H,3-6,9,12-15,18H2,1-2H3/b8-7-,11-10- ZVODRCBOPULJKJ-NQLNTKRDSA-N CCCCC/C=C\C/C=C\CCCCCc1cc(=O)c2c(n1C)cccc2 NPC101920 n.a. UNPD180477 C36H62O10 654.4342982 -0.8913 4.32 4.48 10 8 180.3 8 5 46 1 InChI=1S/C36H62O10/c1-18(2)20(38)10-14-36(8,46-31-29(43)28(42)27(41)23(17-37)45-31)19-9-12-35(7)26(19)21(39)15-25-33(5)16-22(40)30(44)32(3,4)24(33)11-13-34(25,35)6/h19-31,37-44H,1,9-17H2,2-8H3/t19-,20-,21+,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,33-,34+,35+,36-/m0/s1 OJHJWHWLBAPWLV-LPWNYWENSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)C)(CC[C@@H](C(=C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC101929 n.a. 1-(furan-3-yl)-4-methylpent-3-en-1-one 42978 ZINC000100826429 6715 C10H12O2 164.0837296 1.1731 2.34 1.751 1 0 30.21 3 1 12 0 InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3 MGIXHQSSTZKVOO-UHFFFAOYSA-N CC(=CCC(=O)c1cocc1)C NPC101933 n.a. (4bS)-3-[(4bS)-2-hydroxy-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol 5320650 17582 C40H58O2 570.4436811 2.6458 5.64 15.59 0 2 40.46 3 6 42 1 InChI=1S/C40H58O2/c1-23(2)33-25-13-15-31-37(5,6)17-11-19-39(31,9)29(25)21-27(35(33)41)28-22-30-26(34(24(3)4)36(28)42)14-16-32-38(7,8)18-12-20-40(30,32)10/h21-24,31-32,41-42H,11-20H2,1-10H3/t31?,32?,39-,40-/m1/s1 RFUVOURUUJLQSB-QFFMKFBWSA-N CC(c1c(O)c(cc2c1CCC1[C@]2(C)CCCC1(C)C)c1cc2c(c(c1O)C(C)C)CCC1[C@]2(C)CCCC1(C)C)C NPC101961 n.a. 2-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile 5318434 UNPD31536 C16H18N2O6 334.1164863 -2.5581 2.34 -0.492 7 5 138.96 4 3 24 0 InChI=1S/C16H18N2O6/c17-4-3-8-6-18-11-5-9(1-2-10(8)11)23-16-15(22)14(21)13(20)12(7-19)24-16/h1-2,5-6,12-16,18-22H,3,7H2/t12-,13-,14+,15-,16-/m1/s1 RNCPXADAJMCQLQ-IBEHDNSVSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)[nH]cc3CC#N)[C@@H]([C@H]([C@@H]1O)O)O NPC101970 n.a. [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate 11818850 UNPD183801 20932 C59H72O33 1308.395585 -7.8838 4.32 0.345 31 14 497.79 29 8 92 3 InChI=1S/C59H72O33/c1-26(64)79-24-37-49(81-27(2)65)50(87-55-45(75)43(73)40(70)33(20-60)82-55)47(77)57(85-37)88-51-48(86-39(69)19-13-29-10-16-32(67)17-11-29)36(23-63)84-58(52(51)89-56-46(76)44(74)41(71)34(21-61)83-56)92-59(25-80-38(68)18-12-28-8-14-31(66)15-9-28)53(42(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-63,66-67,70-77H,20-25H2,1-2H3/b18-12+,19-13+/t33-,34-,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+,55+,56+,57+,58-,59+/m1/s1 IMOMQWSGISWIID-BDGZMTBQSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC10200 n.a. UNPD82626 C20H26O4 330.1831093 2.1458 3.22 3.133 3 0 56.51 3 3 24 0 InChI=1S/C20H26O4/c1-11(2)8-17(22)24-19-18-12(3)10-23-16(18)9-14-15(21)7-6-13(4)20(14,19)5/h8,10,13-14,19H,6-7,9H2,1-5H3/t13-,14-,19+,20+/m0/s1 QNHNROHJVAPNMT-AFHBHXEDSA-N CC(=CC(=O)O[C@@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)CCC2=O)C NPC102000 n.a. MOL001457 C20H20NO4 339.1470582 -0.3623 3.11 2.57 1 1 51.16 3 4 25 0 InChI=1S/C20H20NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11,22H,6-7H2,1-3H3 DIAORPOAESVSJD-UHFFFAOYSA-N COc1cc2CCN3[C](c2cc1O)C=c1c(=C3)c(OC)c(cc1)OC NPC102002 n.a. [(4S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] (E)-2-methylbut-2-enoate 102003238 UNPD7832 C35H56O5 556.4127749 2.4976 4.76 8.621 5 3 86.99 4 5 40 1 InChI=1S/C35H56O5/c1-10-21(2)29(39)40-28-19-30(3,4)17-23-22-11-12-25-32(7)15-14-26(37)31(5,6)24(32)13-16-33(25,8)34(22,9)18-27(38)35(23,28)20-36/h10-11,23-28,36-38H,12-20H2,1-9H3/b21-10+/t23-,24-,25+,26-,27+,28-,32-,33+,34+,35-/m0/s1 NFAUACMRIYFJJD-KZHHKZRASA-N C/C=C(/C(=O)O[C@H]1CC(C)(C)C[C@@H]2[C@@]1(CO)[C@H](O)C[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)\C NPC102027 n.a. UNPD122137 C80H130O42 1762.803668 -11.2977 5.64 -3.03 42 23 648.5 22 14 122 3 InChI=1S/C80H130O42/c1-28-42(86)51(95)56(100)65(110-28)108-25-37-49(93)53(97)64(121-68-57(101)52(96)48(92)36(21-81)113-68)73(114-37)115-38-26-109-67(55(99)50(38)94)118-61-44(88)30(3)112-70(59(61)103)120-63-47(91)35(85)24-107-72(63)122-74(104)80-18-16-75(4,5)20-32(80)31-10-11-40-76(6)14-13-41(77(7,27-82)39(76)12-15-79(40,9)78(31,8)17-19-80)116-71-62(46(90)34(84)23-106-71)119-69-58(102)60(43(87)29(2)111-69)117-66-54(98)45(89)33(83)22-105-66/h10,28-30,32-73,81-103H,11-27H2,1-9H3/t28-,29-,30-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45+,46+,47+,48-,49-,50+,51+,52+,53+,54-,55-,56-,57-,58-,59-,60+,61+,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,76+,77-,78-,79-,80-/m0/s1 KQZCLLYCIUQNDV-DHRNLIRCSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3CO[C@@H]([C@H]([C@@H]3O)O)O[C@H]3[C@H](O)[C@@H](O[C@@H]4[C@H](OC[C@@H]([C@H]4O)O)OC(=O)[C@@]45CCC(C[C@H]5C5=CC[C@@H]6[C@]([C@]5(CC4)C)(C)CC[C@H]4[C@@]6(C)CC[C@@H]([C@@]4(C)CO)O[C@H]4OC[C@@H]([C@H]([C@@H]4O[C@H]4O[C@@H](C)[C@@H]([C@H]([C@@H]4O)O[C@H]4OC[C@@H]([C@H]([C@@H]4O)O)O)O)O)O)(C)C)O[C@H]([C@@H]3O)C)O[C@H]([C@@H]([C@H]2O)O)CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC102031 n.a. ZINC000002015811 C20H23NO4 341.1627082 -0.3484 3.11 1.998 1 1 48.95 4 4 25 0 InChI=1S/C20H23NO4/c1-22-15-9-12-7-14-18-11(5-6-21-14)8-17(24-3)20(25-4)19(18)13(12)10-16(15)23-2/h8-10,14,21H,5-7H2,1-4H3/t14-/m1/s1 MZSUVQFIWWXTFR-CQSZACIVSA-N COc1cc2c(cc1OC)C[C@@H]1c3c2c(OC)c(cc3CCN1)OC NPC102058 n.a. [2,6-dihydroxy-4-methoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone 46206549 UNPD214468 C21H24O11 452.1318616 -3.984 2.56 -0.583 6 7 186.37 6 3 32 1 InChI=1S/C21H24O11/c1-30-11-5-8(3-4-9(11)23)16(25)14-10(24)6-12(31-2)15(18(14)27)21-20(29)19(28)17(26)13(7-22)32-21/h3-6,13,17,19-24,26-29H,7H2,1-2H3/t13-,17-,19+,20-,21+/m1/s1 KSOWHVQOWQYKAL-RDZBXBSQSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc(c(c1O)C(=O)c1ccc(c(c1)OC)O)O NPC102060 n.a. 101204872 UNPD186463 C51H82O21 1030.53486 -5.7105 4.76 1.728 21 11 314.83 10 10 72 2 InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-45-39(60)36(57)33(54)22(3)64-45)43(35(56)31(18-53)68-48)70-46-41(62)38(59)42(23(4)65-46)69-47-40(61)37(58)34(55)30(17-52)67-47/h7,20-23,25-48,52-62H,8-19H2,1-6H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44+,45-,46-,47-,48+,49-,50-,51+/m0/s1 DSIMBHGLGKGFRL-TWSYMNKQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC102063 n.a. UNPD39544 C42H64O17 840.4143506 -4.2073 4.21 0.71 17 7 249.59 10 8 59 2 InChI=1S/C42H64O17/c1-19-36(59-38-35(50)33(48)31(46)26(58-38)18-54-37-34(49)32(47)30(45)25(16-43)57-37)24(52-4)15-29(55-19)56-22-6-9-40(2)21(14-22)5-11-42-12-7-23(20-13-28(44)53-17-20)41(3,39(42)51)10-8-27(40)42/h13,19,21-27,29-38,43,45-50H,5-12,14-18H2,1-4H3/t19-,21-,22+,23-,24-,25-,26-,27-,29+,30-,31-,32+,33+,34-,35-,36+,37-,38+,40+,41-,42+/m1/s1 YUXPMUIKXCUNQY-ICDHCYMKSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C NPC102067 n.a. bis(10H-indolo[3,2-b]quinolin-11-yl)methanone 10600127 UNPD144865 C31H18N4O 462.1480612 -1.1046 4.32 8.645 5 2 74.43 2 8 36 1 InChI=1S/C31H18N4O/c36-31(25-17-9-1-5-13-21(17)32-27-19-11-3-7-15-23(19)34-29(25)27)26-18-10-2-6-14-22(18)33-28-20-12-4-8-16-24(20)35-30(26)28/h1-16,34-35H BOMINIHNGZWSLU-UHFFFAOYSA-N O=C(c1c2ccccc2nc2c1[nH]c1c2cccc1)c1c2ccccc2nc2c1[nH]c1c2cccc1 NPC10209 n.a. [(2R,3R,4R,5R,6S)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 11972425 15609 C18H22O9 382.1263823 -1.4161 2.45 0.51 7 3 131.75 7 2 27 0 InChI=1S/C18H22O9/c1-9-15(22)16(26-10(2)19)17(18(23)25-9)27-14(21)7-5-11-4-6-12(20)13(8-11)24-3/h4-9,15-18,20,22-23H,1-3H3/b7-5+/t9-,15+,16+,17+,18+/m0/s1 NIFRPWXJGCHSOO-VKGNHKAUSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)O[C@H]([C@H]([C@H]2OC(=O)C)O)C)ccc1O NPC102091 n.a. 1-methyl-2-propan-2-ylbenzene 10703 ZINC000001699439 40456 C10H14 134.1095504 1.2149 2.56 5.785 0 0 0 1 1 10 1 InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 WWRCMNKATXZARA-UHFFFAOYSA-N CC(c1ccccc1C)C NPC1021 n.a. 91895419 ZINC000085511731 13179 C30H50O3 458.3759955 1.1781 4.43 8.497 3 3 60.69 1 5 33 1 InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1 VYUNCIDAMBNEFU-HGUPHKDTSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CC[C@H](C3(C)C)O)C1)C)C NPC102100 n.a. (6E)-6,10-dimethyl-3-propan-2-ylcyclodec-6-ene-1,4-dione 5316216 15371 C15H24O2 236.17763 1.6904 2.89 2.522 2 0 34.14 1 1 17 0 InChI=1S/C15H24O2/c1-10(2)13-9-14(16)12(4)7-5-6-11(3)8-15(13)17/h6,10,12-13H,5,7-9H2,1-4H3/b11-6+ KDPFMRXIVDLQKX-IZZDOVSWSA-N C/C/1=C\CCC(C)C(=O)CC(C(=O)C1)C(C)C NPC10211 n.a. [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-octadec-9-enoate 16058264 UNPD31451 C53H92O7 840.6843053 -2.1806 6.52 19.07 7 3 105.45 26 5 60 2 InChI=1S/C53H92O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,27,37-39,41-46,48-51,55-57H,8-15,18-26,28-36H2,1-7H3/b17-16-/t38-,39-,41+,42+,43-,44+,45+,46-,48-,49+,50-,51-,52+,53-/m1/s1 MEEONOMPSMYAQO-MBEOCFQISA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3[C@@H](CC[C@H](C(C)C)CC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O NPC102114 n.a. sodium;4-(2-carboxy-2-hydroxyethyl)-2-hydroxyphenolate 101781900 C9H10O5.Na 197.0449984 -2.0492 1.9 0.122 3 3 100.82 3 1 14 0 InChI=1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1 ZMMKVDBZTXUHFO-UHFFFAOYSA-M OC(=O)C(Cc1ccc(c(c1)O)[O-])O.[Na+] NPC102121 n.a. (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 101228664 UNPD36934 C60H50O24 1154.269202 -10.5559 5.42 -0.317 4 20 441.52 7 12 84 1 InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48-,49+,50-,51-,52-,53-,54+,55+,56+,57+/m0/s1 QFLMUASKTWGRQE-FSEIEVOYSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O NPC102123 n.a. 16132407 27163 C102H74O65 2338.248503 -18.6079 5.53 -2.531 30 36 1090.03 22 18 167 3 InChI=1S/C102H74O65/c103-33-1-21(2-34(104)59(33)117)88(136)162-82-79-51(156-100(148)85(82)165-91(139)24-7-39(109)62(120)40(110)8-24)19-152-94(142)30-16-48(69(127)75(133)57(30)55-28(97(145)159-79)13-44(114)66(124)73(55)131)154-47-10-25(9-41(111)63(47)121)92(140)166-86-83(163-89(137)22-3-35(105)60(118)36(106)4-22)80-52(157-101(86)149)20-153-95(143)31-17-49(70(128)76(134)58(31)56-29(98(146)160-80)14-45(115)67(125)74(56)132)155-78-32(15-46(116)68(126)77(78)135)99(147)167-87-84(164-90(138)23-5-37(107)61(119)38(108)6-23)81-50(158-102(87)150)18-151-93(141)26-11-42(112)64(122)71(129)53(26)54-27(96(144)161-81)12-43(113)65(123)72(54)130/h1-17,50-52,79-87,100-135,148-150H,18-20H2/t50-,51?,52-,79-,80-,81-,82+,83+,84+,85-,86-,87-,100?,101?,102?/m1/s1 DKWBPKQHAPBPBK-IIJAWXDASA-N OC1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O[C@H]4C(O)O[C@H]5[C@H]([C@@H]4OC(=O)c4cc(O)c(c(c4)O)O)OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC5)cc(c(c4O)O)O)O)O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)Oc1cc2C(=O)OCC4OC(O)[C@@H]([C@H]([C@@H]4OC(=O)c4c(c2c(c1O)O)c(O)c(c(c4)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O NPC102128 n.a. 6325235 8591 C38H62O14 742.4139567 -3.6545 4.1 1.909 14 8 217.22 5 8 52 2 InChI=1S/C38H62O14/c1-17-5-10-38(48-15-17)18(2)27-24(52-38)12-22-20-6-9-37(46)13-19(11-26(41)36(37,4)21(20)7-8-35(22,27)3)49-34-32(28(42)23(40)16-47-34)51-33-31(45)30(44)29(43)25(14-39)50-33/h17-34,39-46H,5-16H2,1-4H3/t17?,18?,19-,20?,21?,22?,23-,24?,25+,26+,27?,28-,29+,30-,31+,32+,33-,34-,35?,36-,37-,38?/m0/s1 ZAICENVVVBXBGE-BRLBGBCRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2C[C@@H](O)[C@]3([C@](C2)(O)CCC2C3CCC3(C2CC2C3C(C)C3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC102130 n.a. (1Z,3E,6E,10E,14R)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene 45272262 C20H32 272.250401 4.1756 3.66 8.26 0 0 0 1 1 20 1 InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8+,18-10+,19-11+/t20-/m1/s1 DMHADBQKVWXPPM-JXXMNCPBSA-N C/C/1=C\CC/C(=C/C/C=C(/C=C\[C@H](CC1)C(C)C)\C)/C NPC102144 n.a. 3-[(3S,5S,8R,9R,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 11875905 UNPD152863 22285 C23H34O4 374.2457096 -0.0325 3.55 3.685 4 2 66.76 1 5 27 0 InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16-,17+,18+,19+,21-,22+,23-/m0/s1 XZTUSOXSLKTKJQ-LGSQWSTJSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C NPC102149 n.a. UNPD209471 C36H63NO13 717.4299411 -2.9502 3.88 0.144 14 4 186.21 7 4 50 1 InChI=1S/C36H63NO13/c1-12-24-18(3)27(38)19(4)31(41)36(16-45-36)15-35(8,43)32(50-34-29(40)23(37(9)10)13-17(2)46-34)20(5)30(21(6)33(42)48-24)49-26-14-25(44-11)28(39)22(7)47-26/h17-30,32,34,38-40,43H,12-16H2,1-11H3/t17-,18-,19+,20-,21+,22+,23+,24-,25-,26-,27-,28-,29-,30-,32+,34-,35+,36+/m0/s1 JDVWIIXSTFTJLI-QARMDWCASA-N CO[C@H]1C[C@@H](O[C@@H]([C@@H]1O)C)O[C@@H]1[C@@H](C)C(=O)O[C@@H](CC)[C@H](C)[C@H](O)[C@H](C(=O)[C@]2(C[C@@]([C@@H]([C@H]1C)O[C@@H]1O[C@@H](C)C[C@H]([C@@H]1O)N(C)C)(C)O)OC2)C NPC102150 n.a. 50987574 7673 C20H30O5 350.2093241 -1.2604 3.11 0.511 5 4 97.99 0 4 25 0 InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11-,12-,13-,14+,15?,17-,19+,20?/m0/s1 NFENNPKUXFGPST-CFXFEWSOSA-N O[C@H]1C[C@H]2[C@]3(C)[C@@H](O)CCC([C@@H]3C[C@H](C32[C@H](C1C(=C)C3=O)O)O)(C)C NPC102158 n.a. (3S,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol 11392484 19204 C20H30O2 302.2245802 1.1002 3.44 6.126 1 2 40.46 1 3 22 1 InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18?,20+/m0/s1 PRYXPGFZVGZNBL-GCZMORHFSA-N O[C@H]1CC(C)(C)C2[C@@](C1)(C)c1cc(O)c(cc1CC2)C(C)C NPC102162 n.a. [(1S,7R,8aS)-1-methyl-7-prop-1-en-2-yl-1,2,3,5,6,7,8,8a-octahydroazulen-4-yl]methanol 101615177 ZINC000015264320 C15H24O 220.1827154 1.2732 3 3.615 1 1 20.23 2 2 16 0 InChI=1S/C15H24O/c1-10(2)12-5-6-13(9-16)14-7-4-11(3)15(14)8-12/h11-12,15-16H,1,4-9H2,2-3H3/t11-,12+,15-/m0/s1 XDJJQGUABGVLLV-ZOWXZIJZSA-N OCC1=C2CC[C@@H]([C@@H]2C[C@@H](CC1)C(=C)C)C NPC102166 n.a. 5,7-dihydroxy-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one 21721817 11318 C22H18O5 362.1154237 -1.3582 3.33 4.063 1 3 86.99 3 4 27 0 InChI=1S/C22H18O5/c23-16-9-5-4-8-14(16)10-15-17(24)11-20-21(22(15)26)18(25)12-19(27-20)13-6-2-1-3-7-13/h1-9,11,19,23-24,26H,10,12H2 KSBALECVCJXYHU-UHFFFAOYSA-N O=C1CC(Oc2c1c(O)c(c(c2)O)Cc1ccccc1O)c1ccccc1 NPC102172 n.a. UNPD106256 C22H34Br2O4 520.0823838 1.7273 3.22 5.908 4 1 55.76 4 4 28 1 InChI=1S/C22H34Br2O4/c1-13(25)27-21(9-7-15(23)19(2,3)12-21)11-14-5-10-22-16(24)6-8-20(4,17(14)22)28-18(22)26/h14-18,26H,5-12H2,1-4H3/t14-,15-,16-,17+,18+,20+,21-,22-/m0/s1 CKHNDLWTFRQLAJ-UAJZKUBTSA-N CC(=O)O[C@@]1(CC[C@@H](C(C1)(C)C)Br)C[C@@H]1CC[C@@]23[C@H]1[C@@](C)(CC[C@@H]2Br)O[C@H]3O NPC102177 n.a. (3S)-1',2'-bis(1H-indol-3-yl)-3',5'-dioxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-cyclopentene]-3-carboxylic acid 11203291 UNPD18518 C32H22N4O4 526.1641052 -2.752 4.1 5.202 8 5 130.84 3 8 40 1 InChI=1S/C32H22N4O4/c37-29-26(20-14-33-22-10-4-1-8-17(20)22)27(21-15-34-23-11-5-2-9-18(21)23)30(38)32(29)28-19(13-25(36-32)31(39)40)16-7-3-6-12-24(16)35-28/h1-12,14-15,25,33-36H,13H2,(H,39,40)/t25-/m0/s1 MTYFENJTEZHZIP-VWLOTQADSA-N OC(=O)[C@@H]1Cc2c3ccccc3[nH]c2C2(N1)C(=O)C(=C(C2=O)c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2 NPC102181 n.a. 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 11968667 UNPD173865 C21H20O10 432.1056468 -3.9318 2.67 0.883 6 6 166.14 3 4 31 1 InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21+/m1/s1 SOSLMHZOJATCCP-RKWUQAGCSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O NPC10220 n.a. didecyl undecyl phosphate 3086565 32971 C31H65O4P 532.4620472 -7.11 4.32 14.171 4 0 54.57 31 0 36 2 InChI=1S/C31H65O4P/c1-4-7-10-13-16-19-22-25-28-31-35-36(32,33-29-26-23-20-17-14-11-8-5-2)34-30-27-24-21-18-15-12-9-6-3/h4-31H2,1-3H3 SLUXXEHSJSKZNN-UHFFFAOYSA-N CCCCCCCCCCCOP(=O)(OCCCCCCCCCC)OCCCCCCCCCC NPC102206 n.a. (2R,3R,4R,5R)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol 10889945 UNPD43739 C13H19NO3 237.1364935 -1.0072 2.45 1.266 3 2 52.93 2 2 17 0 InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11-,12-,13-/m1/s1 GJZNAEFHIYPPEM-HUXSOILUSA-N COc1ccc(cc1)[C@@H]1[C@@H](O)[C@@H]([C@H](N1C)C)O NPC102217 n.a. (1S,4S)-4-methyl-1-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-4-ol 6428444 C15H26O 222.1983655 2.1302 3 4.683 1 1 20.23 4 2 16 0 InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13?,14-,15-/m0/s1 IRDFGGRWKUKANK-WUCCLRPBSA-N CC(=CCCC([C@]12CC[C@](C2C1)(C)O)C)C NPC102218 n.a. 5088771 17576 C19H22O9 394.1263823 -1.7134 2.56 -2.867 9 3 138.35 2 6 28 0 InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3 LCHSSOYHOCFOEO-UHFFFAOYSA-N OCC(C1OC(=O)C=C2C31OC3C1OC(=O)C3(C1C2(C)C1OC1C3O)C)(O)C NPC102227 n.a. UNPD77630 C24H36O7 436.2461035 0.0092 3.33 0.743 7 3 113.29 5 3 31 0 InChI=1S/C24H36O7/c1-12-16-10-24(22(5,6)29)11-18(28)13(2)19(24)20(30-14(3)25)21(31-15(4)26)23(16,7)9-8-17(12)27/h16-18,20-21,27-29H,1,8-11H2,2-7H3/t16-,17+,18+,20-,21+,23-,24+/m1/s1 YRWXTCHFJFCDPP-AEJBIRJGSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)C2=C(C)[C@H](C[C@]2(C[C@H]2[C@@]1(C)CC[C@@H](C2=C)O)C(O)(C)C)O NPC102231 n.a. 1-(8-methoxy-2,2-dimethylchromen-6-yl)ethanone 10466473 ZINC000013306407 C14H16O3 232.1099444 0.6021 2.67 2.291 1 0 35.53 2 2 17 0 InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-13(10)12(8-11)16-4/h5-8H,1-4H3 UZSIRLFMNAGZAL-UHFFFAOYSA-N COc1cc(cc2c1OC(C)(C)C=C2)C(=O)C NPC102266 n.a. 46926108 C55H71N4O6.Mg 907.5224027 6.3 10.818 10 1 126.98 22 6 66 2 InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1 NSMUHPMZFPKNMZ-VBYMZDBQSA-M COC(=O)[C@@H]1C2=C3N=C([C@H]([C@@H]3CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)C)C=c3[n-]c(=CC4=NC(=C(CC)C4=CO)C=C4N=C2C(=C4C)C1=O)c(c3C)C=C.[Mg+2] NPC102281 n.a. octadeca-8,10-diynoic acid 5312666 ZINC000095913974 C18H28O2 276.2089301 -1.4401 3.22 7.02 2 1 37.3 11 0 20 2 InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-7,12-17H2,1H3,(H,19,20) JRBUVHZXBJFVBZ-UHFFFAOYSA-N CCCCCCCC#CC#CCCCCCCC(=O)O NPC102285 n.a. 7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one 182622 UNPD169027 25845 C15H16O3 244.1099444 1.751 2.78 4.434 1 0 35.53 3 2 18 0 InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3 BTXKAWICQLJRID-UHFFFAOYSA-N C=CC(c1cc2ccc(cc2oc1=O)OC)(C)C NPC102304 n.a. (3aS,4R,7aS)-3a,4-dihydroxy-2,3,4,5,7,7a-hexahydro-1-benzofuran-6-one 10749706 UNPD53265 C8H12O4 172.0735589 -1.931 1.9 -1.291 4 2 66.76 0 2 12 0 InChI=1S/C8H12O4/c9-5-3-6(10)8(11)1-2-12-7(8)4-5/h6-7,10-11H,1-4H2/t6-,7+,8+/m1/s1 DDRIMXADTYBMJR-CSMHCCOUSA-N O=C1C[C@@H](O)[C@@]2([C@H](C1)OCC2)O NPC102305 n.a. UNPD10266 C22H17NO4 359.115758 -1.2052 3.33 4.206 1 2 71.81 2 5 27 0 InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25)/t15-/m1/s1 XFYYJHYSDXQMAE-OAHLLOKOSA-N Oc1ccc(cc1)C[C@@H]1COc2c(O1)cc1c(c2)c2ccccc2nc1O NPC102307 n.a. ZINC000035075875 C18H28O10 404.1682471 -1.2821 2.34 -0.553 10 6 173.98 10 1 28 1 InChI=1S/C18H28O10/c1-9(11(20)7-13(21)22)5-3-4-6-10(2)17(26)28-18-16(25)15(24)14(23)12(8-19)27-18/h3-4,6,9,11-12,14-16,18-20,23-25H,5,7-8H2,1-2H3,(H,21,22)/b4-3+,10-6+/t9-,11-,12-,14-,15+,16-,18+/m1/s1 JWAGJGCOOSEMAU-KEVOZXHESA-N OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C[C@H]([C@@H](CC(=O)O)O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O NPC102323 n.a. UNPD42007 C33H40O19 740.2163791 -6.9256 3 -1.059 15 11 304.21 8 6 52 2 InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20+,21+,23+,24-,25-,26+,27-,28+,31+,32+,33-/m0/s1 PEFASEPMJYRQBW-IYAQIDNUSA-N Oc1ccc(cc1)c1oc2cc(O[C@H]3O[C@@H](C)[C@H]([C@@H]([C@@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O NPC102328 n.a. 11-[(E)-2-[(1S,5R)-5-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-1,3-dimethylcyclohex-3-en-1-yl]ethenyl]-1,3,8,10-tetrahydroxy-5-propan-2-ylidene-6H-benzo[c]xanthen-7-one 102090249 38364 C50H46O12 838.2989269 1.2241 5.64 6.258 2 8 214.44 6 8 62 2 InChI=1S/C50H46O12/c1-22(2)7-9-30-44(59)43-39(58)19-37(56)40(49(43)61-46(30)28-10-8-26(51)15-34(28)53)25-13-24(5)20-50(6,21-25)12-11-29-35(54)18-38(57)42-45(60)33-17-31(23(3)4)32-14-27(52)16-36(55)41(32)48(33)62-47(29)42/h7-8,10-16,18-19,25,51-58H,9,17,20-21H2,1-6H3/b12-11+/t25-,50+/m0/s1 MBERTEPRJGSNKJ-ZXRYJGQHSA-N CC(=CCc1c(oc2c(c1=O)c(O)cc(c2[C@H]1C=C(C)C[C@@](C1)(C)/C=C/c1c(O)cc(c2c1oc1c3c(O)cc(cc3C(=C(C)C)Cc1c2=O)O)O)O)c1ccc(cc1O)O)C NPC102330 n.a. 11508313 ZINC000095911246 C20H32O4 336.2300595 -0.0132 3.22 3.557 4 1 55.76 0 4 24 0 InChI=1S/C20H32O4/c1-13-14(21)10-15-17(2,3)6-5-7-18(15,4)20(13)9-8-19(24-20)11-16(22)23-12-19/h13,15-16,22H,5-12H2,1-4H3/t13-,15+,16+,18+,19+,20-/m1/s1 GJCMFIRSMWNKEA-WQENPGRGSA-N O[C@H]1OC[C@@]2(C1)CC[C@@]1(O2)[C@H](C)C(=O)C[C@@H]2[C@]1(C)CCCC2(C)C NPC102332 n.a. 1-[[4-[2-hydroxy-5-[(7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 362563 C36H40N2O6 596.288637 -0.8492 4.54 5.005 2 3 94.86 8 6 44 1 InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3 FDABVSXGAMFQQH-UHFFFAOYSA-N COc1cc2CCN(C(c2cc1O)Cc1ccc(cc1)Oc1cc(ccc1O)CC1N(C)CCc2c1cc(O)c(c2)OC)C NPC102366 n.a. ZINC000095918706 C43H87NO5 697.6584249 -12.309 5.53 17.583 6 5 113.51 40 0 49 2 InChI=1S/C43H87NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(47)43(49)44-39(38-45)42(48)40(46)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-42,45-48H,3-38H2,1-2H3,(H,44,49)/t39-,40-,41+,42-/m0/s1 YADUGDLSXPPFIP-GFUJKPJOSA-N CCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H]([C@H](CCCCCCCCCCCCCC)O)O)CO)O)O NPC102390 n.a. 91666328 UNPD201386 C29H36O6 480.2511889 1.2474 3.99 6.141 6 1 89.9 5 4 35 1 InChI=1S/C29H36O6/c1-16-12-13-21-22(28(21,5)6)14-17(2)26(32)29(35-27(33)20-10-8-7-9-11-20)15-18(3)24(31)23(29)25(16)34-19(4)30/h7-12,14,18,21-25,31H,13,15H2,1-6H3/b16-12-,17-14+/t18-,21-,22+,23+,24-,25-,29+/m0/s1 CAVBUGMAOTUZCY-BAONBLBSSA-N CC(=O)O[C@H]1/C(=C\C[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]1[C@@H](O)[C@H](C2)C)OC(=O)c1ccccc1)\C)/C NPC102396 n.a. (2S,3R,4S,5S,6R)-2-[4-hydroxy-2-[(2E,6Z)-8-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 21577105 ZINC000095914432 C23H34O8 438.225368 -0.0066 3.11 1.285 6 6 139.84 9 2 31 1 InChI=1S/C23H34O8/c1-13(5-4-6-14(2)11-24)7-8-16-10-17(26)15(3)9-18(16)30-23-22(29)21(28)20(27)19(12-25)31-23/h6-7,9-10,19-29H,4-5,8,11-12H2,1-3H3/b13-7+,14-6-/t19-,20-,21+,22-,23-/m1/s1 JOWYQHXQROUWMG-LYVOBZOBSA-N OC/C(=C\CC/C(=C/Cc1cc(O)c(cc1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)/C)/C NPC10241 n.a. 3-heptadecanoyloxy-4-(trimethylazaniumyl)butanoate 53477803 24959 C24H47NO4 413.350509 -6.0956 3.55 7.218 4 0 66.43 21 0 29 2 InChI=1S/C24H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(28)29-22(20-23(26)27)21-25(2,3)4/h22H,5-21H2,1-4H3 DWSFAVOTORHAAL-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)OC(C[N+](C)(C)C)CC(=O)[O-] NPC102449 n.a. 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,4R,5S)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 24211973 32901 C27H30O15 594.1584703 -5.6787 2.78 -0.654 11 9 245.29 6 5 42 2 InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20+,21+,22?,23?,26+,27-/m0/s1 RTATXGUCZHCSNG-TYSPDFDMSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@H](C2O)O)O)[C@H]([C@H](C1O)O)O)O NPC102455 n.a. MOL000190 C17H24O9 372.1420323 -2.114 2.34 -0.465 6 5 138.07 7 2 26 0 InChI=1S/C17H24O9/c1-4-9(19)8-5-10(23-2)16(11(6-8)24-3)26-17-15(22)14(21)13(20)12(7-18)25-17/h4-6,9,12-15,17-22H,1,7H2,2-3H3/t9-,12-,13-,14+,15-,17+/m1/s1 MATKEAOBTGAMFZ-HPMMKSJPSA-N C=C[C@H](c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O NPC102467 n.a. (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-formyl-1,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 10577404 UNPD102118 C30H46O6 502.3294392 -0.0124 4.1 5.37 6 4 115.06 2 5 36 1 InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,16-17,19-23,32-33,36H,8-15H2,1-6H3,(H,34,35)/t17-,19-,20-,21-,22-,23+,25+,26-,27-,28-,29-,30+/m1/s1 KJANSOMALXNCRY-SRTWMZKRSA-N O=C[C@@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@](C)(O)[C@@H](CC1)C)C(=O)O)C)C NPC102469 n.a. 5281711 ZINC000004098621 C28H10O16 601.9968842 -4.0468 2.78 -0.924 4 8 267.04 0 8 44 1 InChI=1S/C28H10O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,29-36H UGAJKWZVPNVCIO-UHFFFAOYSA-N Oc1cc2c(=O)oc3c(c2c(c1O)O)c1c(=O)oc2c4c1c(c3O)oc(=O)c4c1c(c2O)oc(=O)c2c1c(O)c(O)c(c2)O NPC102485 n.a. 3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]-5-(3-methylbut-2-enyl)phenyl]propanoic acid 5315670 ZINC000033830079 C19H26O4 318.1831093 2.0612 3.11 2.69 3 3 77.76 8 1 23 0 InChI=1S/C19H26O4/c1-13(2)4-7-16-10-15(6-9-18(21)22)11-17(19(16)23)8-5-14(3)12-20/h4-5,10-11,20,23H,6-9,12H2,1-3H3,(H,21,22)/b14-5+ JGRRPNPEKNCQBH-LHHJGKSTSA-N OC/C(=C/Cc1cc(CCC(=O)O)cc(c1O)CC=C(C)C)/C NPC102495 n.a. (Z)-octadec-9-ene 5352245 C18H36 252.2817012 -2.3744 3.44 10.066 0 0 0 14 0 18 2 InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3/b18-17- HSNQNPCNYIJJHT-ZCXUNETKSA-N CCCCCCCC/C=C\CCCCCCCC NPC102503 n.a. methyl (E)-octadec-2-enoate 5370350 C19H36O2 296.2715304 -3.0648 3.33 8.918 2 0 26.3 16 0 21 2 InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h17-18H,3-16H2,1-2H3/b18-17+ CYUVJOWXJUNPHY-ISLYRVAYSA-N CCCCCCCCCCCCCCC/C=C/C(=O)OC NPC102504 n.a. UNPD97671 C27H44O4 432.3239599 -0.2323 3.99 5.432 4 2 58.92 0 6 31 1 InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21+,22+,23-,24+,25+,26-,27-/m1/s1 BQNMOLSYHYSCMS-DGQYHUHNSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C NPC102506 n.a. (2R,4S)-2-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-4-chloro-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-ol 101519536 UNPD201839 C30H50BrClO6 620.2479291 1.4385 3.88 6.094 6 1 69.68 6 5 38 1 InChI=1S/C30H50BrClO6/c1-25(2)19(31)11-14-30(8,38-25)22-13-16-28(6)21(34-22)9-10-23(36-28)29(7)15-12-20(35-29)27(5,33)17-18(32)24-26(3,4)37-24/h18-24,33H,9-17H2,1-8H3/t18-,19+,20-,21+,22+,23+,24+,27+,28-,29-,30-/m0/s1 LAGSZTCWDHVZKN-AMUPKOLXSA-N Cl[C@H]([C@H]1OC1(C)C)C[C@]([C@@H]1CC[C@@](O1)(C)[C@H]1CC[C@@H]2[C@](O1)(C)CC[C@@H](O2)[C@]1(C)CC[C@H](C(O1)(C)C)Br)(O)C NPC102511 n.a. [(9S,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate 12314635 17015 C21H24O7 388.1522031 0.495 3 3.658 5 0 88.13 6 3 28 0 InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19+/m1/s1 GVBNSPFBYXGREE-VEQZCADJSA-N CCC(C(=O)O[C@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C NPC102516 n.a. (2,2-dimethyl-5-oxopyrano[3,2-c]quinolin-6-yl)methyl acetate 11289552 UNPD2096 C17H17NO4 299.115758 0.0227 2.78 3.236 5 0 55.84 3 3 22 0 InChI=1S/C17H17NO4/c1-11(19)21-10-18-14-7-5-4-6-12(14)15-13(16(18)20)8-9-17(2,3)22-15/h4-9H,10H2,1-3H3 JXPDGNCKRXEJET-UHFFFAOYSA-N CC(=O)OCn1c(=O)c2C=CC(Oc2c2c1cccc2)(C)C NPC102518 n.a. UNPD98334 C23H18O7 406.1052529 -2.7989 3.22 2.702 2 4 124.29 4 4 30 0 InChI=1S/C23H18O7/c24-14-5-1-12(2-6-14)19-10-9-16-17(26)11-18(27)20(23(16)30-19)22(29)21(28)13-3-7-15(25)8-4-13/h1-8,11,19,24-27H,9-10H2/t19-/m0/s1 ZHQNPYUTOBOVDN-IBGZPJMESA-N Oc1ccc(cc1)[C@@H]1CCc2c(O1)c(c(cc2O)O)C(=O)C(=O)c1ccc(cc1)O NPC102519 n.a. (2S,3S,4R,5R,6R)-6-[[(6aR,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid 11968348 3521 C47H74O18 926.4875155 -2.6555 4.65 5.072 18 10 291.82 9 8 65 3 InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24+,25?,26?,27?,28-,29+,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45?,46+,47-/m0/s1 SVZYIOROKNINRX-DQSFLNFSSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CCC4(C(=CCC5[C@@]4(C)CCC4[C@]5(C)CCC(C4(C)C)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O)O)O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC102527 n.a. 441786 UNPD220001 C28H36O11 548.225762 -0.4629 3.33 1.867 11 3 165.89 6 5 39 1 InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1 IRQXZTBHNKVIRL-AYXPYFKUSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C(C)C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O NPC102529 n.a. (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,6R,8R,10R,12S,13S,14S,17S)-3,12-dihydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 118705163 C42H72O13 784.4972924 -1.2252 4.65 4.147 13 9 218.99 9 6 55 2 InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23-,24+,25+,26?,27+,28+,29-,30+,31+,32-,33+,34+,35?,36-,37+,39+,40-,41+,42+/m0/s1 AGBCLJAHARWNLA-OMQKQAHXSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@]3(C)C([C@@]4(C2C(C)(C)[C@H](O)CC4)C)C[C@@H]([C@@H]2[C@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC102532 n.a. MOL001651 C20H20O8 388.1158176 -1.4774 2.78 0.985 7 3 122.52 7 3 28 0 InChI=1S/C20H20O8/c1-26-19(24)14-10-27-20(25)17-12(9-21)8-15(18(14)17)28-16(23)7-4-11-2-5-13(22)6-3-11/h2-8,10,15,17-18,20-22,25H,9H2,1H3/b7-4-/t15-,17+,18+,20-/m0/s1 NGBISIYSMBMXDF-ZUYCYQCLSA-N COC(=O)C1=CO[C@@H]([C@H]2[C@H]1[C@@H](OC(=O)/C=C\c1ccc(cc1)O)C=C2CO)O NPC102534 n.a. trimethylsilyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 5366426 C21H38O2Si 350.264107 2.205 3.44 9.475 2 0 26.3 15 0 24 2 InChI=1S/C21H38O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-24(2,3)4/h6-7,9-10,12-13H,5,8,11,14-20H2,1-4H3/b7-6-,10-9-,13-12- DCFAEXKJEMZTKR-QNEBEIHSSA-N CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[Si](C)(C)C NPC102536 n.a. (2S,3'S,4'R,5'R,7S)-3',4,4',5',7-pentahydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]spiro[3H-1-benzofuran-2,2'-oxane]-6-one 45276863 C27H30O15 594.1584703 -5.8195 2.78 -1.508 14 10 264.13 5 5 42 2 InChI=1S/C27H30O15/c28-8-15-19(34)20(35)21(36)25(41-15)27(39)22(37)16(13(30)6-3-10-1-4-11(29)5-2-10)17(32)12-7-26(42-24(12)27)23(38)18(33)14(31)9-40-26/h1-6,14-15,18-21,23,25,28-29,31-36,38-39H,7-9H2/b6-3+/t14-,15-,18-,19-,20+,21-,23+,25-,26+,27-/m1/s1 NBZIPKJEUVMIGV-OGTJPSRISA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)[C@@]1(O)C(=O)C(=C(C2=C1O[C@]1(C2)OC[C@H]([C@H]([C@@H]1O)O)O)O)C(=O)/C=C/c1ccc(cc1)O NPC102545 n.a. 6-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 11968406 5224 C29H34O14 606.1948558 -4.2244 3.11 0.608 10 6 203.06 8 5 43 1 InChI=1S/C29H34O14/c1-12-21(30)24(33)26(35)28(41-12)40-11-20-23(32)25(34)27(36)29(43-20)42-19-9-17-15(8-18(19)38-3)22(31)16(10-39-17)13-4-6-14(37-2)7-5-13/h4-10,12,20-21,23-30,32-36H,11H2,1-3H3/t12-,20+,21+,23+,24+,25-,26+,27+,28+,29+/m0/s1 MOCLEWVMFMAVFB-DTGSHKACSA-N COc1cc2c(cc1O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]1O)O)O)occ(c2=O)c1ccc(cc1)OC NPC102617 n.a. (1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 44481270 UNPD148373 C40H56O2 568.428031 8.6213 5.64 11.283 2 2 40.46 10 2 42 1 InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37+/m1/s1 KBPHJBAIARWVSC-QFWMQKQBSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C[C@@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@H](CC1(C)C)O)C)\C NPC102622 n.a. UNPD99642 C28H46O 398.3548661 2.1615 4.43 10.105 1 1 20.23 5 4 29 1 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23-,24-,25-,26-,27+,28-/m1/s1 INDVLXYUCBVVKW-VTJNYFSKSA-N O[C@H]1CC[C@]2(C(=CC[C@H]3[C@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C1)C NPC102630 n.a. (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate 7251168 24343 C15H20O4 263.1283341 1.1052 2.67 0.397 4 1 77.43 3 1 19 0 InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1 JLIDBLDQVAYHNE-YKALOCIXSA-M [O-]C(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C NPC102668 n.a. 3-heptadeca-1,3-dienylbenzene-1,2-diol 131273 12423 C23H36O2 344.2715304 -2.8461 3.77 9.921 0 2 40.46 14 1 25 2 InChI=1S/C23H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(24)23(21)25/h14-20,24-25H,2-13H2,1H3 FUOWEJHSBRKZIE-UHFFFAOYSA-N CCCCCCCCCCCCCC=CC=Cc1cccc(c1O)O NPC102685 n.a. UNPD230005 C46H91NO5 737.689725 -11.042 5.86 18.774 6 5 113.51 42 0 52 2 InChI=1S/C46H91NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-44(50)46(52)47-42(41-48)45(51)43(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h25,27,42-45,48-51H,3-24,26,28-41H2,1-2H3,(H,47,52)/b27-25+/t42-,43+,44+,45-/m0/s1 JRXLSZDYBOXACC-IIVPYLGKSA-N CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H]([C@@H](CCCCCC/C=C/CCCCCCCCCC)O)O)CO)O)O NPC10269 n.a. 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 44258316 20499 C22H22O10 446.1212969 -3.7117 2.78 0.011 6 6 166.14 4 4 32 1 InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15?,18-,20+,21?,22+/m1/s1 ABRULANJVVJLFI-NOYZTADKSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O NPC102699 n.a. 447364 UNPD137874 C8H7NO5 197.0324223 -0.0052 1.68 1.807 2 2 100.67 3 1 14 0 InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12) QBHBHOSRLDPIHG-UHFFFAOYSA-N OC(=O)Cc1ccc(c(c1)N(=O)=O)O NPC102722 n.a. 3-methylbutyl 4-methylpentanoate 530283 C11H22O2 186.1619799 1.0687 2.45 3.998 2 0 26.3 7 0 13 0 InChI=1S/C11H22O2/c1-9(2)5-6-11(12)13-8-7-10(3)4/h9-10H,5-8H2,1-4H3 XGGPQUVMPUGUIC-UHFFFAOYSA-N CC(CCOC(=O)CCC(C)C)C NPC102738 n.a. UNPD77056 C16H28O6 316.1885886 -0.6315 2.56 1.607 6 4 99.38 5 2 22 0 InChI=1S/C16H28O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h10-20H,1,3-8H2,2H3/t10-,11-,12-,13-,14+,15-,16-/m1/s1 MONAHUOUARCHLM-QORBILMTSA-N OC[C@H]1O[C@@H](OC[C@@H]2CC[C@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC102748 n.a. (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-(3-methylidenepent-4-enyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene 11323257 UNPD106944 C20H32 272.250401 3.1287 3.66 8.946 0 0 0 4 2 20 1 InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1 KYLKKZSVPLUGCC-CMKODMSKSA-N C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C NPC102759 n.a. UNPD56985 C19H30O4 322.2144094 -1.1643 3.11 1.383 4 3 77.76 0 4 23 0 InChI=1S/C19H30O4/c1-18-8-11(21)6-13(18)12-7-15(22)14-5-10(20)3-4-19(14,2)17(12)16(23)9-18/h11-17,21-23H,3-9H2,1-2H3/t11-,12-,13-,14+,15+,16+,17+,18-,19-/m0/s1 ZSBRIEFEGVKBMB-ULWJLUNJSA-N O=C1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1C[C@@H](C2)O)C)C NPC102765 n.a. 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 90470831 C29H34O15 622.1897704 -4.5216 3 -0.3 10 7 223.29 8 5 44 1 InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29?/m0/s1 DUXQKCCELUKXOE-CVACCJHASA-N COc1c(OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)OC NPC102766 n.a. 2,2,4-trimethyl-3H-pyran-6-one 247461 C8H12O2 140.0837296 1.6317 2.12 1.405 2 0 26.3 0 1 10 0 InChI=1S/C8H12O2/c1-6-4-7(9)10-8(2,3)5-6/h4H,5H2,1-3H3 ZSQHRLJAKWRVJQ-UHFFFAOYSA-N CC1=CC(=O)OC(C1)(C)C NPC10277 n.a. (6aS,11aS)-3-methoxy-2-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-6a,9-diol 92470518 ZINC000014819551 C21H22O5 354.1467238 0.2731 3.22 2.874 1 2 68.15 3 4 26 0 InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3/t20-,21+/m0/s1 WOKIXZBYDPTMJD-LEWJYISDSA-N COc1cc2OC[C@@]3([C@H](c2cc1CC=C(C)C)Oc1c3ccc(c1)O)O NPC102781 n.a. 5-[(3R,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole 12697524 C21H22O6 370.1416384 -1.4043 3.11 2.649 2 0 55.38 4 5 27 0 InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20-,21-/m0/s1 AWOGQCSIVCQXBT-PBFVBANWSA-N COc1cc(ccc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2c(c1)OCO2 NPC102803 n.a. 7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-5-olate 25202794 12078 C21H20O10 431.0978218 -4.2656 2.67 0.883 6 5 168.97 3 4 31 0 InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21+/m0/s1 SOSLMHZOJATCCP-MKMJNHTISA-M O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)[O-] NPC102809 n.a. 3,4-dioxonaphthalen-1-olate 25202955 12575 C10H6O3 173.023869 -1.4074 2.23 1.839 3 0 57.2 0 2 13 0 InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H/p-1 WVCHIGAIXREVNS-UHFFFAOYSA-M O=C1C=C([O-])c2c(C1=O)cccc2 NPC102813 n.a. 8-hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione 167673 ZINC000085511995 13456 C22H14O6 374.0790382 -0.3608 3.22 1.55 4 2 108.74 1 4 28 0 InChI=1S/C22H14O6/c1-9-3-13-15(23)7-11(21(27)19(13)17(25)5-9)12-8-16(24)14-4-10(2)6-18(26)20(14)22(12)28/h3-8,25-26H,1-2H3 FMQQGWMGTKBWHR-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)C=C(C2=O)C1=CC(=O)c2c(C1=O)c(O)cc(c2)C NPC10282 n.a. (2R,4aR,4bS,7S,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-2,4b-diol 86289490 UNPD155337 16236 C20H32O2 304.2402303 1.4619 3.44 4.287 2 2 40.46 1 3 22 0 InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1 RGLTYROISYBKIW-BDUQCRIQSA-N C=C[C@]1(C)CC[C@@]2(C(=C1)CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)O NPC102826 n.a. 4-methylpentyl 3-methylbutanoate 71587815 C11H22O2 186.1619799 1.0687 2.45 3.998 2 0 26.3 7 0 13 0 InChI=1S/C11H22O2/c1-9(2)6-5-7-13-11(12)8-10(3)4/h9-10H,5-8H2,1-4H3 UBSHDOVFGRHFJF-UHFFFAOYSA-N CC(CCCOC(=O)CC(C)C)C NPC10283 n.a. (E)-9-oxodec-2-enoic acid 1713086 UNPD155650 C10H16O3 184.1099444 -0.7062 2.23 1.867 3 1 54.37 7 0 13 0 InChI=1S/C10H16O3/c1-9(11)7-5-3-2-4-6-8-10(12)13/h6,8H,2-5,7H2,1H3,(H,12,13)/b8-6+ INJRDZMWIAYEMM-SOFGYWHQSA-N CC(=O)CCCCC/C=C/C(=O)O NPC102832 n.a. (3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 10380176 ZINC000014758732 C17H18O5 302.1154237 -1.1516 2.78 1.882 0 2 68.15 3 3 22 0 InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m0/s1 NQRBAPDEZYMKFL-NSHDSACASA-N COc1c(OC)ccc(c1O)[C@@H]1COc2c(C1)ccc(c2)O NPC10285 n.a. [(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylazanium 6951208 C9H13NO2 168.1024537 -2.301 2.12 0.576 1 3 57.07 3 1 12 0 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1 YRCWQPVGYLYSOX-VIFPVBQESA-O O[C@H](c1ccc(cc1)O)C[NH2+]C NPC102854 n.a. UNPD153502 C27H44O3 416.3290453 0.6314 4.1 6.044 3 2 57.53 6 4 30 1 InChI=1S/C27H44O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,28-29H,5,7-16H2,1-4H3/t17-,18-,20-,21+,22+,23+,24+,26-,27+/m0/s1 ANPHLQXCHVRCDX-KKZJBSMNSA-N OC[C@H](CCC(=O)[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C NPC102883 n.a. UNPD192851 C22H22O6 382.1416384 0.3752 3.22 3.566 1 1 74.22 3 4 28 0 InChI=1S/C22H22O6/c1-22(2)8-7-14-17(28-22)6-5-13(20(14)26-4)15-11-16-18(25-3)9-12(23)10-19(16)27-21(15)24/h5-6,9-11,23H,7-8H2,1-4H3 XILBZGRYBSYBDA-UHFFFAOYSA-N COc1c2CCC(Oc2ccc1c1cc2c(OC)cc(cc2oc1=O)O)(C)C NPC102889 n.a. 4-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]benzaldehyde 23426957 UNPD28151 C15H18O 214.1357652 1.1217 3 5.979 1 0 17.07 2 2 16 1 InChI=1S/C15H18O/c1-11-8-9-15(3,12(11)2)14-6-4-13(10-16)5-7-14/h4-7,10,12H,1,8-9H2,2-3H3/t12-,15+/m0/s1 KRHXCOJQYVTERL-SWLSCSKDSA-N O=Cc1ccc(cc1)[C@]1(C)CCC(=C)[C@@H]1C NPC102895 n.a. 42433495 ZINC000012153228 C15H24O 220.1827154 1.9144 3 4.607 1 0 12.53 0 3 16 0 InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15+/m0/s1 NVEQFIOZRFFVFW-RMRHIDDWSA-N C=C1CC[C@H]2O[C@@]2(CC[C@H]2[C@H]1CC2(C)C)C NPC102903 n.a. 2-[4-[4-(2-hydroxyethyl)phenyl]peroxyphenyl]ethanol 5315547 ZINC000085489113 2746 C16H18O4 274.1205091 0.4468 2.78 3.486 2 2 58.92 7 2 20 0 InChI=1S/C16H18O4/c17-11-9-13-1-5-15(6-2-13)19-20-16-7-3-14(4-8-16)10-12-18/h1-8,17-18H,9-12H2 PCKUKHGHYZTWTL-UHFFFAOYSA-N OCCc1ccc(cc1)OOc1ccc(cc1)CCO NPC102907 n.a. 16175790 20954 C48H28O30 1084.066539 3.44 -1.655 12 16 0 78 2 InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3-14(51)27(55)32(20)60/h1-5,17,37,40-41,48-63,70H,6H2/t17-,37-,40+,41-,48?/m1/s1 XLTUFSWXCLUYIA-OMAMPWTPSA-N OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3Oc3cc4c5c6c(c(c7c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c7O)O)c(O)c(O)c6oc4=O)c(=O)oc5c3O)O)O NPC102927 n.a. MOL006937 C19H32O4 324.2300595 -2.0321 3.11 4.768 4 2 70.06 14 1 23 1 InChI=1S/C19H32O4/c1-2-3-4-9-12-17-18(23-17)15-14-16(20)11-8-6-5-7-10-13-19(21)22/h8,11,14-18,20H,2-7,9-10,12-13H2,1H3,(H,21,22)/b11-8+,15-14+/t16-,17+,18-/m0/s1 DGMXRTMOXTYKIJ-SAVRDAEDSA-N CCCCCC[C@H]1O[C@H]1/C=C/[C@H](/C=C/CCCCCC(=O)O)O NPC102942 n.a. methyl octadeca-2,5-diynoate 42151 MOL005111 C19H30O2 290.2245802 -1.1181 3.33 7.955 2 0 26.3 11 0 21 2 InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-13,16H2,1-2H3 XQDLQQYTXOVDQQ-UHFFFAOYSA-N CCCCCCCCCCCCC#CCC#CC(=O)OC NPC102949 n.a. 102480384 UNPD140120 C29H46O3 442.3446953 2.1535 4.32 8.148 3 1 46.53 0 6 32 1 InChI=1S/C29H46O3/c1-24(2)15-16-28-13-8-20-27(6)11-7-18-25(3,4)22(30)10-12-26(18,5)19(27)9-14-29(20,21(28)17-24)32-23(28)31/h18-22,30H,7-17H2,1-6H3/t18-,19+,20-,21+,22-,26-,27+,28+,29+/m0/s1 BXYSGLMDXBBDOL-PVOLRHMGSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@]23[C@H]1CC[C@@]1([C@H]3CC(C)(C)CC1)C(=O)O2)C)C NPC102961 n.a. UNPD178393 C32H48O6 528.3450893 2.0364 4.32 4.452 6 2 93.06 0 5 38 0 InChI=1S/C32H48O6/c1-25(2)11-9-13-27(5)21-19-23(33)38-30(8)16-18-32(36)26(3,4)12-10-14-28(32,6)22(30)20-24(34)37-29(21,7)15-17-31(25,27)35/h19-20,35-36H,9-18H2,1-8H3/b21-19-,22-20+/t27-,28-,29-,30-,31-,32-/m1/s1 VKJYKDHBQXUBKE-WCXNNLSISA-N O=C1/C=C/2\[C@@](C)(CC[C@@]3([C@]2(C)CCCC3(C)C)O)OC(=O)/C=C\2/[C@@](O1)(C)CC[C@@]1([C@]2(C)CCCC1(C)C)O NPC102962 n.a. 2-(2-phenylethyl)-6-[[(5S,6R,7R,8S)-5,6,7-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-8-yl]oxy]chromen-4-one 14283395 ZINC000085531494 C34H30O8 566.1940679 -2.2824 4.32 8.268 6 3 122.52 8 6 42 1 InChI=1S/C34H30O8/c35-26-18-23(13-11-20-7-3-1-4-8-20)40-28-16-15-22(17-25(26)28)42-34-32(39)31(38)30(37)29-27(36)19-24(41-33(29)34)14-12-21-9-5-2-6-10-21/h1-10,15-19,30-32,34,37-39H,11-14H2/t30-,31+,32+,34-/m0/s1 JFANYIGTUNUOBD-HCACAHHJSA-N O[C@@H]1[C@H](O)[C@@H](O)c2c([C@H]1Oc1ccc3c(c1)c(=O)cc(o3)CCc1ccccc1)oc(cc2=O)CCc1ccccc1 NPC102983 n.a. (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(4aS,6aS,6aS,6bR,8aS,10S,12R,12aS,13R,14bS)-10,12-dihydroxy-13-methoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 101357083 UNPD167936 11983 C49H82O19 974.5450304 -4.0575 4.76 2.425 19 12 307.37 11 8 68 3 InChI=1S/C49H82O19/c1-44(2)11-13-49(14-12-46(5)22(23(49)17-44)15-24(62-8)40-47(46,6)10-9-28-45(3,4)29(53)16-30(54)48(28,40)7)21-63-42-38(35(59)32(56)26(19-51)65-42)68-43-39(36(60)33(57)27(20-52)66-43)67-41-37(61)34(58)31(55)25(18-50)64-41/h15,23-43,50-61H,9-14,16-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42+,43-,46+,47+,48+,49+/m0/s1 PCILUPHMAXJENU-PASCNPLGSA-N OC[C@H]1O[C@@H](OC[C@]23CC[C@@]4(C(=C[C@H]([C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)[C@H](O)C[C@@H](C4(C)C)O)OC)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC102990 n.a. ZINC000070454800 C23H38O4 378.2770097 -2.5235 3.55 7.544 0 2 58.92 15 1 27 2 InChI=1S/C23H38O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20(26-2)18-21(27-3)23(19)25/h7-8,18,24-25H,4-6,9-17H2,1-3H3/b8-7- OTPSEYOSRIUHQM-FPLPWBNLSA-N CCCC/C=C\CCCCCCCCCc1c(O)c(OC)cc(c1O)OC NPC102991 n.a. 5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid 6124136 39388 C16H16O8 336.0845175 -1.6276 2.34 0.438 6 5 144.52 5 2 24 0 InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+ QMPHZIPNNJOWQI-DUXPYHPUSA-N O=C(OC1CC(=CC(C1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC103006 n.a. 2-(4-pyrrolidin-1-ylphenyl)acetic acid 14154587 C12H15NO2 205.1102787 -0.7446 2.45 2.13 3 1 40.54 3 2 15 0 InChI=1S/C12H15NO2/c14-12(15)9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3-6H,1-2,7-9H2,(H,14,15) ZFNIWSXJLHQUHT-UHFFFAOYSA-N OC(=O)Cc1ccc(cc1)N1CCCC1 NPC103007 n.a. 5-[(3S,5S,8R,9S,10R,13R,14S,17S)-3,5-dihydroxy-10,13-dimethyl-15-oxo-2,3,4,6,7,8,9,11,12,14,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 46938950 UNPD104274 C24H32O5 400.2249741 -0.6761 3.55 2.471 5 2 83.83 1 5 29 0 InChI=1S/C24H32O5/c1-22-8-7-17-16(6-10-24(28)12-15(25)5-9-23(17,24)2)21(22)19(26)11-18(22)14-3-4-20(27)29-13-14/h3-4,13,15-18,21,25,28H,5-12H2,1-2H3/t15-,16+,17-,18+,21+,22+,23+,24-/m0/s1 KRUXZXSQFGRHRX-SXQOXSLASA-N O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C(=O)C[C@@H]2c1ccc(=O)oc1)C)C NPC103014 n.a. (E)-4-[(1S,3S,6R)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]but-3-en-2-one 14605579 ZINC000005159264 1335 C13H20O3 224.1412445 0.5443 2.56 1.187 3 1 49.83 2 2 16 0 InChI=1S/C13H20O3/c1-9(14)5-6-13-11(2,3)7-10(15)8-12(13,4)16-13/h5-6,10,15H,7-8H2,1-4H3/b6-5+/t10-,12-,13+/m0/s1 VYKLRWGPNUVKNC-HNSJSBKASA-N CC(=O)/C=C/[C@@]12O[C@@]2(C)C[C@H](CC1(C)C)O NPC103034 n.a. ZINC000253389238 C47H76O18 928.5031656 -3.8484 4.65 4.212 18 11 294.98 10 8 65 2 InChI=1S/C47H76O18/c1-42(2)13-15-47(41(59)65-40-37(58)34(55)32(53)26(63-40)20-61-38-36(57)33(54)31(52)25(18-48)62-38)16-14-45(5)22(23(47)17-42)7-8-28-43(3)11-10-29(64-39-35(56)30(51)24(50)19-60-39)44(4,21-49)27(43)9-12-46(28,45)6/h7,23-40,48-58H,8-21H2,1-6H3/t23-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1 CCRXMHCQWYVXTE-DYAYZTPCSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@H]5[C@]6(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]5OC[C@@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC103035 n.a. 2,3-dimethyldecane 86544 40670 C12H26 170.2034508 -0.4268 2.78 7.046 0 0 0 7 0 12 1 InChI=1S/C12H26/c1-5-6-7-8-9-10-12(4)11(2)3/h11-12H,5-10H2,1-4H3 ZCTGYLNFWOQVHV-UHFFFAOYSA-N CCCCCCCC(C(C)C)C NPC10305 n.a. 5-hydroxy-2-(2-hydroxyphenyl)-7-methoxychromen-4-one 15559079 ZINC000014807307 C16H12O5 284.0684735 -1.476 2.67 2.297 1 2 75.99 2 3 21 0 InChI=1S/C16H12O5/c1-20-9-6-12(18)16-13(19)8-14(21-15(16)7-9)10-4-2-3-5-11(10)17/h2-8,17-18H,1H3 PXFLNHWWYOVFDA-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1O NPC103057 n.a. [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate 10918995 UNPD35505 C16H25N5O15P2 589.0822384 -3.8352 0.8 -4.935 20 10 327.81 8 4 38 2 InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 LQEBEXMHBLQMDB-JGQUBWHWSA-N O[C@@H]1[C@@H](COP(=O)(OP(=O)(O[C@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=N)nc2O NPC103094 n.a. (1R,2S,3R,4S,5R)-5-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol 5460956 UNPD6703 C7H12O6 192.0633881 -2.3078 1.57 -1.823 6 4 99.38 1 2 13 0 InChI=1S/C7H12O6/c8-2-7-6(11)5(10)4(9)3(13-7)1-12-7/h3-6,8-11H,1-2H2/t3-,4-,5-,6+,7-/m1/s1 GKUQBELMWYQKKJ-BNWJMWRWSA-N OC[C@@]12OC[C@@H](O1)[C@H]([C@H]([C@@H]2O)O)O NPC103100 n.a. (E)-1-(2,4-dihydroxyphenyl)-3-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]prop-2-en-1-one 14539881 UNPD33092 12375 C25H28O5 408.193674 1.3657 3.66 4.882 1 4 97.99 8 2 30 0 InChI=1S/C25H28O5/c1-16(2)5-4-6-17(3)7-8-18-13-19(24(29)15-23(18)28)9-12-22(27)21-11-10-20(26)14-25(21)30/h5,7,9-15,26,28-30H,4,6,8H2,1-3H3/b12-9+,17-7+ ARIUOJMONLRTJR-NNVJOTTFSA-N C/C(=C\Cc1cc(/C=C/C(=O)c2ccc(cc2O)O)c(cc1O)O)/CCC=C(C)C NPC103109 n.a. 70639878 C38H48O6 600.3450893 4.7573 4.98 5.661 3 2 93.06 9 3 44 1 InChI=1S/C38H48O6/c1-21(2)11-10-12-24(7)14-16-26-31(39)27(15-13-22(3)4)34-30(32(26)40)33(41)28-19-25-20-29-36(8,9)44-37(35(25)42,18-17-23(5)6)38(28,29)43-34/h11,13-14,17,19,25,29,39-40H,10,12,15-16,18,20H2,1-9H3/b24-14+/t25-,29?,37?,38-/m1/s1 BYSLEZZCJZXNQG-ZWUALNCXSA-N CC(=CCc1c(O)c(C/C=C(/CCC=C(C)C)\C)c(c2c1O[C@]13C(=C[C@@H]4CC1C(OC3(CC=C(C)C)C4=O)(C)C)C2=O)O)C NPC103110 n.a. 1-[(7-hydroxy-4-methoxy-9,10-dihydrophenanthren-2-yl)oxy]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 14583570 ZINC000013378519 C30H26O6 482.1729386 -1.389 4.1 5.236 0 3 88.38 4 6 36 1 InChI=1S/C30H26O6/c1-34-26-14-21(13-18-4-3-16-11-19(31)6-9-22(16)28(18)26)36-30-24-8-5-17-12-20(32)7-10-23(17)29(24)27(35-2)15-25(30)33/h6-7,9-15,31-33H,3-5,8H2,1-2H3 BVYFCXSYMJWBBS-UHFFFAOYSA-N COc1cc(cc2c1c1ccc(cc1CC2)O)Oc1c(O)cc(c2c1CCc1c2ccc(c1)O)OC NPC103123 n.a. UNPD229440 C14H21NO3 251.1521435 1.3484 2.56 2.073 4 2 69.89 8 0 18 0 InChI=1S/C14H21NO3/c1-14(2,18)12-15-13(17)10-8-6-4-3-5-7-9-11-16/h3,5,7-11,18H,4,6,12H2,1-2H3,(H,15,17)/b5-3+,9-7+,10-8+ VHSAEFITJMNRDX-MWZJNRMFSA-N O=C/C=C/C=C/CC/C=C/C(=NCC(O)(C)C)O NPC10315 n.a. (2Z,7Z)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,7-dien-1-ol 91748908 C15H26O 222.1983655 1.4837 3 4.337 1 1 20.23 1 1 16 0 InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h8,10-11,14-16H,5-7,9H2,1-4H3/b12-8-,13-10- JZGKKDAVPHTIQS-KDVDBFTISA-N C/C/1=C/CC(C(C)C)C(/C=C(\CCC1)/C)O NPC103152 n.a. 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol 196831 ZINC000014727570 C27H34O5 438.2406242 2.6032 3.88 4.822 0 2 68.15 7 3 32 0 InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3/t18-/m0/s1 GDAAEAXMNLVRCZ-SFHVURJKSA-N COc1cc2OC[C@H](Cc2c(c1CC=C(C)C)OC)c1ccc(c(c1O)CC=C(C)C)O NPC103167 n.a. 3-(1,3-benzodioxol-5-yl)-6-methoxy-8,8-dimethylpyrano[2,3-h]chromen-4-one 12309400 UNPD75071 C22H18O6 378.1103383 -0.1134 3.22 3.433 1 0 63.22 2 5 28 0 InChI=1S/C22H18O6/c1-22(2)7-6-13-20-14(9-18(24-3)21(13)28-22)19(23)15(10-25-20)12-4-5-16-17(8-12)27-11-26-16/h4-10H,11H2,1-3H3 SQBVRNCDBATODN-UHFFFAOYSA-N COc1cc2c(=O)c(coc2c2c1OC(C)(C)C=C2)c1ccc2c(c1)OCO2 NPC103177 n.a. methyl (11E,14E,17E)-icosa-11,14,17-trienoate 5367326 MOL003975 C21H36O2 320.2715304 -0.4229 3.55 8.997 2 0 26.3 16 0 23 2 InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11H,3,6,9,12-20H2,1-2H3/b5-4+,8-7+,11-10+ XQAVRBUXEPJVRC-JSIPCRQOSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=O)OC NPC103180 n.a. UNPD194786 C27H48O12 564.314577 -3.6695 3.11 1.698 12 8 198.76 9 4 39 2 InChI=1S/C27H48O12/c1-12(2)14-6-7-27(3)13(10-36-25-23(34)21(32)19(30)17(8-28)38-25)4-5-16(27)15(14)11-37-26-24(35)22(33)20(31)18(9-29)39-26/h12-26,28-35H,4-11H2,1-3H3/t13-,14-,15-,16-,17+,18+,19-,20+,21+,22-,23+,24-,25-,26+,27-/m1/s1 BZZQPBIRQSCVAL-HWAWMFQESA-N OC[C@@H]1O[C@H](OC[C@@H]2[C@H](CC[C@]3([C@@H]2CC[C@@H]3CO[C@@H]2O[C@@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C)C(C)C)[C@@H]([C@@H]([C@H]1O)O)O NPC103189 n.a. (5R)-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one 11964091 UNPD69005 4286 C15H22O 218.1670653 2.8276 3 3.578 1 0 17.07 4 1 16 0 InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8,14H,3,5,7,9-10H2,1-2,4H3/t14-/m1/s1 FNSXIWZZZIJORF-CQSZACIVSA-N CC(=CCCC(=C)[C@@H]1CC=C(C(=O)C1)C)C NPC103209 n.a. 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 11968791 15274 C33H42O19 742.2320291 -6.5551 3 -2.153 15 11 304.21 9 6 52 2 InChI=1S/C33H42O19/c1-11-22(38)25(41)28(44)31(46-11)52-30-27(43)24(40)20(10-35)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(5-3-12)47-32-29(45)26(42)23(39)19(9-34)50-32/h2-7,11,17,19-20,22-36,38-45H,8-10H2,1H3/t11-,17?,19+,20+,22+,23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+/m0/s1 FHXACOPOJBXRQQ-BANNQNFNSA-N OC[C@H]1O[C@@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(cc2)O[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O NPC10321 n.a. 10554272 UNPD149945 C33H40O6 532.282489 3.5588 4.43 4.437 3 2 93.06 6 3 39 0 InChI=1S/C33H40O6/c1-18(2)9-10-21-23(34)15-24(35)26-27(36)22-16-31(13-11-19(3)4)17-25-30(7,8)39-32(29(31)37,14-12-20(5)6)33(22,25)38-28(21)26/h9,11-12,15-16,25,34-35H,10,13-14,17H2,1-8H3/t25-,31+,32-,33+/m0/s1 QDXKAHJQAXFABR-SRWWWFMASA-N CC(=CC[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c(O)cc(c2C(=O)C4=C[C@](C1=O)(CC=C(C)C)C3)O)(C)C)C NPC103212 n.a. UNPD162040 C18H14O7 342.0739528 -2.0814 2.67 1.796 3 3 113.29 4 3 25 0 InChI=1S/C18H14O7/c1-9(19)18(23)24-12-6-13(21)17-14(22)8-15(25-16(17)7-12)10-2-4-11(20)5-3-10/h2-9,19-21H,1H3/t9-/m1/s1 HATNSSGJRODWED-SECBINFHSA-N O=C([C@H](O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O NPC103225 n.a. UNPD213040 C21H22O10 434.1212969 -2.1296 2.67 3.129 8 4 151.98 8 3 31 0 InChI=1S/C21H22O10/c1-28-12-7-8-14(13(9-12)19(25)26)30-21-18(24)17(23)16(22)15(31-21)10-29-20(27)11-5-3-2-4-6-11/h2-9,15-18,21-24H,10H2,1H3,(H,25,26)/t15-,16-,17+,18-,21-/m1/s1 AIPCQJMCAJYCGF-ZIKOTGLESA-N COc1ccc(c(c1)C(=O)O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O NPC103238 n.a. 5,9,10-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 11859087 ZINC000014768876 C23H22O6 394.1416384 0.9864 3.33 2.95 1 3 96.22 2 4 29 0 InChI=1S/C23H22O6/c1-11(2)5-6-14-20-13(9-10-23(3,4)29-20)18(26)16-17(25)12-7-8-15(24)19(27)22(12)28-21(14)16/h5,7-10,24,26-27H,6H2,1-4H3 UXGOBHOKJVVTDU-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)c(O)ccc1c2=O)O)C NPC103239 n.a. 5479007 3948 C16H27NO 249.2092645 -1.2285 3 2.861 2 1 23.47 0 4 18 0 InChI=1S/C16H27NO/c1-11-8-12-9-15(18)14-5-3-7-17-6-2-4-13(12)16(14,17)10-11/h11-15,18H,2-10H2,1H3/t11-,12+,13+,14+,15-,16-/m0/s1 ICWQJNDZXVMLCK-OLZWRCARSA-N C[C@H]1C[C@@H]2C[C@@H]([C@@H]3[C@]4(C1)[C@@H]2CCCN4CCC3)O NPC103245 n.a. (2R,3R,4S,5S,6R)-2-[[12-hydroxy-10-(hydroxymethyl)-4,4,8,14-tetramethyl-17-[6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 11968541 9167 C47H80O18 932.5344657 -3.2858 4.65 2.899 18 12 298.14 13 7 65 3 InChI=1S/C47H80O18/c1-22(2)9-8-13-46(7,65-42-39(59)36(56)34(54)27(63-42)20-61-40-37(57)32(52)25(51)19-60-40)23-10-14-45(6)31(23)24(50)17-29-44(45,5)15-11-28-43(3,4)30(12-16-47(28,29)21-49)64-41-38(58)35(55)33(53)26(18-48)62-41/h9,23-42,48-59H,8,10-21H2,1-7H3/t23?,24?,25-,26-,27-,28?,29?,30?,31?,32+,33-,34-,35+,36+,37-,38-,39-,40-,41+,42+,44?,45?,46?,47?/m1/s1 RKRNJSMAHSAIAX-HZOFJCDDSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O NPC103264 n.a. 3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 14756216 ZINC000059762858 C26H28O11 516.1631617 -2.2104 3.11 2.277 7 7 186.37 6 4 37 1 InChI=1S/C26H28O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21,23,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,23-,26-/m1/s1 FJSOHLNMRNSYFR-RGLOOMPQSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC103267 n.a. UNPD108945 C19H28O4 320.1987594 -1.4058 3.11 0.97 4 2 74.6 0 4 23 0 InChI=1S/C19H28O4/c1-18-8-12(21)7-13(18)16-14(22)6-10-5-11(20)3-4-19(10,2)17(16)15(23)9-18/h10-11,13-14,16-17,20,22H,3-9H2,1-2H3/t10-,11+,13+,14+,16-,17+,18+,19+/m1/s1 WNLTXJGYAZRERY-YUGBDXPCSA-N O[C@H]1CC[C@]2([C@H](C1)C[C@@H]([C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC(=O)C2)C)O)C NPC103271 n.a. (E)-tridec-3-en-1-yne 5363493 C13H22 178.1721507 -0.4764 2.89 6.488 0 0 0 8 0 13 1 InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h1,5,7H,4,6,8-13H2,2H3/b7-5+ DIJCALIAWJLDBT-FNORWQNLSA-N CCCCCCCCC/C=C/C#C NPC103281 n.a. (3Z,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one 6509497 ZINC000013462928 19412 C20H16O6 352.0946882 -0.3976 3 3.341 2 0 63.22 3 5 26 0 InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6-/t14-/m0/s1 CMJGAYUQSLJSCR-WACFDSSMSA-N O=C1OC[C@@H](/C/1=C/c1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC103299 n.a. 10-(4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl)-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one 5320386 16547 C30H22O7 494.136553 -1.5481 3.99 4.298 2 5 135.29 1 6 37 0 InChI=1S/C30H22O7/c1-12-6-16-23(15-4-3-5-19(32)25(15)29(36)26(16)20(33)8-12)24-17-7-13(2)9-21(34)27(17)30(37)28-18(24)10-14(31)11-22(28)35/h3-11,23-24,31-35H,1-2H3 VUUFXTUVVIEIMH-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(C1c3cccc(c3C(=O)c3c1cc(C)cc3O)O)c1c(C2=O)c(O)cc(c1)O NPC103308 n.a. UNPD213611 C14H20O2 220.1463299 0.5827 2.78 1.669 2 0 34.14 1 2 16 0 InChI=1S/C14H20O2/c1-9-6-13(16)7-12-5-4-11(10(2)15)8-14(9,12)3/h7,9,11H,4-6,8H2,1-3H3/t9-,11-,14+/m0/s1 QCJDBRHVNBUTLZ-NURSFMCSSA-N O=C1C[C@H](C)[C@@]2(C(=C1)CC[C@@H](C2)C(=O)C)C NPC10331 n.a. [(4R,4aS,5R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-yl]methyl benzoate 53388797 UNPD202441 C27H34O5 438.2406242 -0.9973 3.88 6.592 4 2 79.9 4 5 32 1 InChI=1S/C27H34O5/c1-17-19-10-13-31-22(19)15-21-20(17)14-23(28)27(30)25(2,11-7-12-26(21,27)3)16-32-24(29)18-8-5-4-6-9-18/h4-6,8-10,13,17,20-21,23,28,30H,7,11-12,14-16H2,1-3H3/t17-,20-,21-,23+,25+,26+,27+/m0/s1 JHLIGJWHMBDYBJ-TZTMANEESA-N O[C@@H]1C[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)[C@](C)(CCC2)COC(=O)c1ccccc1)C NPC103318 n.a. UNPD13314 C24H28O6 412.1885886 1.1724 3.44 3.409 2 4 107.22 5 3 30 0 InChI=1S/C24H28O6/c1-12(2)6-7-14-13(3)10-17-20(22(14)27)23(28)19-15(8-9-24(4,5)29)21(26)16(25)11-18(19)30-17/h6,10-11,25-27,29H,7-9H2,1-5H3 WLBPRBAOWJHYPP-UHFFFAOYSA-N CC(=CCc1c(C)cc2c(c1O)c(=O)c1c(o2)cc(c(c1CCC(O)(C)C)O)O)C NPC103339 n.a. ZINC000014620207 C20H28O3 316.2038448 2.0917 3.33 2.913 3 1 54.37 4 3 23 0 InChI=1S/C20H28O3/c1-13-5-4-9-19(3,18(22)23)16(13)8-10-20-11-14(2)15(12-20)6-7-17(20)21/h5,15-16H,2,4,6-12H2,1,3H3,(H,22,23)/t15-,16+,19-,20-/m1/s1 ZUYXVRQAXIJXPF-WOUAJJJCSA-N CC1=CCC[C@@]([C@H]1CC[C@@]12CC(=C)[C@@H](C1)CCC2=O)(C)C(=O)O NPC103343 n.a. 625285 3401 C20H27NO5 361.188923 -1.1735 3 0.131 4 2 71.39 3 4 26 0 InChI=1S/C20H27NO5/c1-24-17-7-12-5-4-6-21-11-16(23)14-8-15(22)19(26-3)10-20(14,21)13(12)9-18(17)25-2/h7-9,15-16,19,22-23H,4-6,10-11H2,1-3H3 UEGWMHGITVWRJW-UHFFFAOYSA-N COC1CC23N(CCCc4c3cc(OC)c(c4)OC)CC(C2=CC1O)O NPC103344 n.a. (2R,3R,4S,5S,6R)-2-deca-4,6-diynoxy-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 46830349 UNPD196426 C21H32O10 444.1995472 -2.8234 2.67 0.132 10 6 158.3 9 2 31 1 InChI=1S/C21H32O10/c1-2-3-4-5-6-7-8-9-10-28-19-17(25)16(24)15(23)14(31-19)11-29-20-18(26)21(27,12-22)13-30-20/h14-20,22-27H,2-3,8-13H2,1H3/t14-,15-,16+,17-,18+,19-,20-,21-/m1/s1 BOFOQQHNACWIOH-RHAOSNMYSA-N CCCC#CC#CCCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O NPC103347 n.a. MOL000430 C5H12NO2 118.0868036 1.68 2 1 37.3 2 0 8 0 InChI=1S/C5H12NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3,(H,7,8) GMTCLSZGPOBNLA-UHFFFAOYSA-N OC(=O)C[N](C)(C)C NPC103349 n.a. 3000798 UNPD3408 C29H38O16 642.2159851 -4.0141 2.89 -1.466 16 6 245.04 7 6 45 2 InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3/t9-,11-,13+,14+,16+,17-,18+,19+,20+,21+,22+,23-,25+,27-,28+,29-/m0/s1 BYBDRFPMKPUWDZ-NBVZOQEMSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC103354 n.a. (3R)-3-[(2-acetyl-3,5-dihydroxyphenyl)methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one 5317333 ZINC000015214955 7754 C18H16O7 344.0896029 -2.1118 2.67 1.494 3 4 124.29 3 3 25 0 InChI=1S/C18H16O7/c1-8(19)16-9(2-11(20)6-14(16)22)4-13-5-10-3-12(21)7-15(23)17(10)18(24)25-13/h2-3,6-7,13,20-23H,4-5H2,1H3/t13-/m1/s1 YAAJRTVBAVFJQG-CYBMUJFWSA-N Oc1cc(C[C@H]2OC(=O)c3c(C2)cc(cc3O)O)c(c(c1)O)C(=O)C NPC103370 n.a. methyl 2-[(5R,6S)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate 52912460 UNPD63199 C16H18O4 274.1205091 2.3416 2.78 2.741 4 0 52.6 4 2 20 0 InChI=1S/C16H18O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,8,12H,1,3,7H2,2,4-5H3/t12-,16+/m0/s1 JVYKKRDPTBBMIB-BLLLJJGKSA-N COC(=O)C(=C)[C@@H]1CC2=C(C)C(=O)OC2=C[C@@]1(C)C=C NPC103382 n.a. (3R)-7-chloro-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one 102258989 UNPD221872 C10H9ClO4 228.0189364 -0.2041 2.01 1.375 2 2 66.76 0 2 15 0 InChI=1S/C10H9ClO4/c1-4-2-5-7(12)3-6(11)9(13)8(5)10(14)15-4/h3-4,12-13H,2H2,1H3/t4-/m1/s1 MIIMVCLEBONLDP-SCSAIBSYSA-N C[C@H]1OC(=O)c2c(C1)c(O)cc(c2O)Cl NPC103383 n.a. [(2S,4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate 21668708 UNPD116721 C22H32O3 344.2351449 1.1289 3.55 6.444 2 1 46.53 3 3 25 1 InChI=1S/C22H32O3/c1-13(2)16-11-15-7-8-19-21(4,5)20(25-14(3)23)9-10-22(19,6)17(15)12-18(16)24/h11-13,19-20,24H,7-10H2,1-6H3/t19-,20-,22+/m0/s1 PHSKKUGTTBRRRA-JAXLGGSGSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCc1c2cc(O)c(c1)C(C)C)C NPC103390 n.a. (1R,6S,8aR)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,6,7,8-hexahydronaphthalen-1-ol 21575628 ZINC000085757133 C15H24O 220.1827154 0.9048 3 3.966 1 1 20.23 1 2 16 0 InChI=1S/C15H24O/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h9-10,12,14,16H,3,5-8H2,1-2,4H3/t12-,14-,15-/m1/s1 SKTNVTDTHGDEEV-BPLDGKMQSA-N CC([C@@H]1CC[C@@]2(C(=C1)C(=C)CC[C@H]2O)C)C NPC103402 n.a. 2-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propan-1-one 25203730 UNPD171401 C20H28O4 332.1987594 2.8444 3.22 3.753 1 3 77.76 6 1 24 0 InChI=1S/C20H28O4/c1-11(2)7-9-14-18(22)15(10-8-12(3)4)20(24)16(19(14)23)17(21)13(5)6/h7-8,13,22-24H,9-10H2,1-6H3 KKFIZYKKQLWBKH-UHFFFAOYSA-N CC(=CCc1c(O)c(CC=C(C)C)c(c(c1O)C(=O)C(C)C)O)C NPC103404 n.a. MOL010211 C32H54O 454.4174663 2.5986 4.87 12.036 1 1 20.23 5 4 33 1 InChI=1S/C32H54O/c1-10-24(20(2)3)12-11-21(4)28-19-22(5)32(9)27-14-13-25-23(6)29(33)16-17-30(25,7)26(27)15-18-31(28,32)8/h10,14,20-23,25-26,28-29,33H,11-13,15-19H2,1-9H3/b24-10-/t21-,22+,23+,25+,26+,28-,29+,30+,31-,32+/m1/s1 MHNJBCPXLRYFRC-QJZMYNMSSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1C[C@@H]([C@@]2([C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C)C NPC103438 n.a. (4aS,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one 21635672 UNPD97319 C15H20O3 248.1412445 0.8776 2.78 1.27 3 1 46.53 0 3 18 0 InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h11-13,16H,1,4-7H2,2-3H3/t11-,12-,13+,15+/m0/s1 UCBTXCZDWDKENW-RMRHIDDWSA-N C=C1CC[C@H]([C@]2([C@H]1CC1=C(C)C(=O)O[C@H]1C2)C)O NPC103459 n.a. 70698020 UNPD200274 C17H21NO6 335.1368874 -2.47 2.56 -0.186 4 3 91.62 1 5 24 0 InChI=1S/C17H21NO6/c1-22-13-9-7-18-5-4-16(10(9)6-12-14(13)24-8-23-12)15(20)11(19)2-3-17(16,18)21/h6,11,15,19-21H,2-5,7-8H2,1H3/t11-,15-,16+,17-/m0/s1 DFOCCDUEYLZMRH-UQCMEYCASA-N COc1c2CN3CC[C@]4(c2cc2c1OCO2)[C@@]3(O)CC[C@@H]([C@@H]4O)O NPC103465 n.a. (2S,3R,4S,5S,6R)-2-[4-[3a-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 5318329 31267 C26H32O12 536.1893765 -4.2082 3 -0.334 8 6 176.76 7 5 38 1 InChI=1S/C26H32O12/c1-33-17-8-13(3-5-15(17)28)24-26(32)11-36-23(14(26)10-35-24)12-4-6-16(18(7-12)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14?,19-,20-,21+,22-,23?,24?,25-,26?/m1/s1 GQLQVPZSTWXDBQ-DVPLLZJVSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C2OCC3(C2COC3c2ccc(c(c2)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC103480 n.a. UNPD170826 C20H26O5 346.1780239 -0.212 3.11 3.329 5 1 80.67 3 3 25 0 InChI=1S/C20H26O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-12,14-15,23H,5-7H2,1-4H3/t12-,14-,15-,20+/m0/s1 IKFUOVBMEQRIIS-LTKYSVDLSA-N O=C[C@@H]1C=C(C(C)C)C(=C2[C@H]1[C@]1(CCCC([C@@H]1C=O)(C)C)C(=O)O2)O NPC103483 n.a. (2S,3S,4S)-4-[(2Z,4E,6S)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 5311075 UNPD68314 C15H21NO6 311.1368874 -0.1859 2.34 -0.002 7 4 123.93 7 1 22 0 InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10-,11+,13-/m0/s1 VZFRNCSOCOPNDB-UQJDIMSYSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\C=C\[C@@H](C(=O)O)C)/C NPC103497 n.a. (4Z)-2-methyl-4-(5-phenyl-1,2-oxazolidin-3-ylidene)cyclohexa-2,5-dien-1-one 49771170 17075 C16H15NO2 253.1102787 0.4676 2.89 3.38 1 1 38.33 1 3 19 0 InChI=1S/C16H15NO2/c1-11-9-13(7-8-15(11)18)14-10-16(19-17-14)12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3/b14-13- PESGIJSKABCHLK-YPKPFQOOSA-N O=C1C=C/C(=C\2/NOC(C2)c2ccccc2)/C=C1C NPC103498 n.a. 6-(2-hydroxyphenyl)-4-methoxypyran-2-one 44435547 ZINC000028861914 26766 C12H10O4 218.0579088 -0.6679 2.34 2.255 3 1 55.76 2 2 16 0 InChI=1S/C12H10O4/c1-15-8-6-11(16-12(14)7-8)9-4-2-3-5-10(9)13/h2-7,13H,1H3 FUNJTUFBEHVWPN-UHFFFAOYSA-N COc1cc(=O)oc(c1)c1ccccc1O NPC103501 n.a. UNPD209894 C15H20BrClO 330.038605 3.508 2.78 4.436 1 0 9.23 4 1 18 0 InChI=1S/C15H20BrClO/c1-3-5-6-11-15-13(17)9-7-8-10-14(18-15)12(16)4-2/h1,5-8,12-15H,4,9-11H2,2H3/b6-5-,8-7?/t12-,13-,14-,15-/m1/s1 BWALZYVILRSXNY-FGARJFSKSA-N CC[C@H]([C@H]1CC=CC[C@H]([C@H](O1)C/C=C\C#C)Cl)Br NPC103505 n.a. [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]oxan-2-yl]methyl (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 102408530 UNPD191925 C37H44O15 728.2680207 -3.5373 3.88 1.766 8 6 212.29 15 5 52 2 InChI=1S/C37H44O15/c1-45-26-12-19(5-8-24(26)38)7-10-31(40)49-18-30-33(42)34(43)35(44)37(52-30)51-17-23-22(11-20-6-9-25(39)27(13-20)46-2)16-50-36(23)21-14-28(47-3)32(41)29(15-21)48-4/h5-10,12-15,22-23,30,33-39,41-44H,11,16-18H2,1-4H3/b10-7-/t22-,23-,30+,33+,34-,35+,36+,37+/m0/s1 QIVBVEZLUWGMPA-ZMKKNZQLSA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1CO[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)Cc1ccc(c(c1)OC)O NPC103518 n.a. 46919486 UNPD39063 C26H30BrN3O5 543.1368832 0.0969 3.33 2.725 7 3 102.34 2 6 35 0 InChI=1S/C26H30BrN3O5/c1-6-22(2,3)26-24(33,13-25(34)21(32)29-11-7-8-17(29)20(31)30(25)26)15-12-16(27)19-14(18(15)28-26)9-10-23(4,5)35-19/h6,9-10,12,17,28,33-34H,1,7-8,11,13H2,2-5H3/t17-,24+,25-,26-/m0/s1 CMOVPBJSCURJDN-RRGUOAIQSA-N C=CC([C@]12Nc3c([C@]2(O)C[C@]2(N1C(=O)[C@@H]1CCCN1C2=O)O)cc(c1c3C=CC(O1)(C)C)Br)(C)C NPC103522 n.a. 5321446 20161 C22H29NO3 355.2147438 -1.0092 3.44 2.635 4 1 49.77 2 4 26 0 InChI=1S/C22H29NO3/c1-11-8-20-9-22(25)18-19(3)5-4-6-21(18)16(20)15(26-12(2)24)13(11)7-14(20)17(21)23(22)10-19/h13-18,25H,1,4-10H2,2-3H3/t13?,14?,15?,16?,17?,18?,19?,20?,21?,22-/m0/s1 DWUXLTHMRXTVCJ-RDWLVGASSA-N CC(=O)OC1C2CC3C4(C1C15CCCC6(C5[C@@](C4)(N(C31)C6)O)C)CC2=C NPC103531 n.a. [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 4-hydroxybenzoate 102165350 UNPD63097 C48H70O17 918.4613008 -4.4093 4.87 1.584 16 6 238.59 12 8 65 3 InChI=1S/C48H70O17/c1-24-40(52)33(57-7)21-38(59-24)65-42-26(3)61-39(22-34(42)58-8)64-41-25(2)60-37(20-32(41)51)62-31-14-15-44(5)29(19-31)13-16-47(55)35(44)23-36(63-43(53)28-9-11-30(50)12-10-28)45(6)46(54,27(4)49)17-18-48(45,47)56/h9-13,24-26,31-42,50-52,54-56H,14-23H2,1-8H3/t24-,25+,26+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,44-,45+,46+,47-,48+/m0/s1 NMHNNGLQZHGFFA-FRCLPOJLSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccc(cc3)O)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C NPC103534 n.a. [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate 11541511 ZINC000008214621 C32H48O9 576.3298331 -1.0354 3.99 3.681 9 2 120.75 6 6 41 0 InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 JLPDBLFIVFSOCC-XYXFTTADSA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O)C NPC103553 n.a. (E)-tridec-4-en-6-yne 5367374 C13H22 178.1721507 0.0388 2.89 6.413 0 0 0 6 0 13 1 InChI=1S/C13H22/c1-3-5-7-9-11-13-12-10-8-6-4-2/h7,9H,3-6,8,10,12H2,1-2H3/b9-7+ NPZMKXJJWSFOQL-VQHVLOKHSA-N CCCCCCC#C/C=C/CCC NPC103557 n.a. (4R,5S,6R)-4-hydroxy-5-methyl-6-propan-2-yloxan-2-one 11105821 UNPD156999 C9H16O3 172.1099444 0.0889 2.12 0.959 3 1 46.53 1 1 12 0 InChI=1S/C9H16O3/c1-5(2)9-6(3)7(10)4-8(11)12-9/h5-7,9-10H,4H2,1-3H3/t6-,7+,9+/m0/s1 GZGROEXVPWSNDV-LKEWCRSYSA-N O=C1C[C@@H](O)[C@@H]([C@H](O1)C(C)C)C NPC103569 n.a. [(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 101394765 UNPD35092 C25H28O12 520.1580763 -2.9192 2.89 0.877 11 5 181.44 8 4 37 1 InChI=1S/C25H28O12/c1-2-15-23(35-11-16-22(31)33-10-9-25(15,16)32)37-24-21(30)20(29)19(28)17(36-24)12-34-18(27)8-5-13-3-6-14(26)7-4-13/h2-8,11,15,17,19-21,23-24,26,28-30,32H,1,9-10,12H2/b8-5+/t15-,17+,19+,20-,21+,23-,24-,25+/m0/s1 CRZUKDMWTZQWQG-DOIYPIOUSA-N C=C[C@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O NPC10357 n.a. UNPD4180 C16H14O8 334.0688674 -2.9787 2.34 0.013 2 5 136.68 2 3 24 0 InChI=1S/C16H14O8/c1-23-10-4-7(17)5-11-12(10)14(21)15(22)16(24-11)6-2-8(18)13(20)9(19)3-6/h2-5,15-20,22H,1H3/t15-,16+/m0/s1 OAVCGVSJTQIJAZ-JKSUJKDBSA-N COc1cc(O)cc2c1C(=O)[C@@H]([C@H](O2)c1cc(O)c(c(c1)O)O)O NPC103585 n.a. 5317540 8251 C29H36N2O6 508.2573369 -2.2511 3.77 2.22 6 1 97.66 5 6 37 0 InChI=1S/C29H36N2O6/c1-14-9-23-25(18(14)12-32)17(27(33)37-23)8-15(2)26-16-10-24-29(11-21(30-26)19(16)13-36-24)20-6-4-5-7-22(20)31(35-3)28(29)34/h4-7,14-19,21,23-25,32H,8-13H2,1-3H3 RYYFGGXCSSVYIZ-UHFFFAOYSA-N OCC1C(C)CC2C1C(CC(C1=NC3C4C1CC(C1(C3)C(=O)N(c3c1cccc3)OC)OC4)C)C(=O)O2 NPC103593 n.a. UNPD163977 C24H42N2 358.3347993 0.5813 3.88 6.264 2 0 6.48 1 5 26 1 InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16-,17+,18+,19+,20+,21-,22-,23-,24-/m0/s1 ZUKZAQFFEBCYLE-FZDJYLQRSA-N CN([C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]23[C@H]1CC[C@@H]3[C@@H](N(C2)C)C)C)C NPC103594 n.a. ethyl (2Z)-2-hydroxyimino-2-methylsulfanylacetate 20260950 C5H9NO3S 163.0303141 0.8729 1.46 1.077 2 1 84.19 4 0 10 0 InChI=1S/C5H9NO3S/c1-3-9-5(7)4(6-8)10-2/h8H,3H2,1-2H3/b6-4- KWUFIDBPFUUSIN-XQRVVYSFSA-N CCOC(=O)/C(=N/O)/SC NPC103598 n.a. 23641114 C25H41NO7 467.2883027 -3.4454 3.33 -0.217 8 3 100.85 6 6 33 0 InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14?,15-,16+,17?,18+,19?,20?,21+,22+,23-,24+,25-/m1/s1 YOTUXHIWBVZAJQ-GCCMSUICSA-N CO[C@@H]1C[C@@]2(O)C3[C@H]([C@@H]1CC3[C@@]13[C@H]4[C@]2(O)C(OC)C1[C@@](CN4CC)(CO)CC[C@@H]3OC)OC NPC103608 n.a. UNPD2217 C42H32O9 680.2046326 -4.4105 5.09 5.977 0 9 182.07 3 9 51 2 InChI=1S/C42H32O9/c43-21-5-1-18(2-6-21)33-28-14-23(45)9-10-27(28)37-36-29(15-26(48)16-30(36)49)38(33)40-32(51)17-31(50)39-35(20-11-24(46)13-25(47)12-20)34(41(37)42(39)40)19-3-7-22(44)8-4-19/h1-17,33-35,37-38,41,43-51H/t33-,34+,35+,37+,38+,41-/m0/s1 FWPQMKZSFDFHKZ-IKPIUSLMSA-N Oc1ccc(cc1)[C@H]1c2cc(O)ccc2[C@@H]2c3c([C@H]1c1c(O)cc(c4c1[C@H]2[C@@H]([C@H]4c1cc(O)cc(c1)O)c1ccc(cc1)O)O)cc(O)cc3O NPC103614 n.a. [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 5317657 ZINC000056874795 30822 C28H28O11 540.1631617 -2.5067 3.33 1.371 8 5 180.05 8 4 39 0 InChI=1S/C28H28O11/c1-13-9-18(32)23(26-22(13)19(33)11-17(37-26)10-14(2)30)27-28(25(36)24(35)20(12-29)38-27)39-21(34)8-5-15-3-6-16(31)7-4-15/h3-9,11,20,24-25,27-29,31-32,35-36H,10,12H2,1-2H3/b8-5+/t20-,24-,25+,27+,28-/m1/s1 QACRJXSXSVUOFZ-HINKZNOMSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C NPC103619 n.a. (3S,5S,10S,13R,14S)-5,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 6708764 C30H44O9 548.298533 -1.9217 3.77 1.832 9 3 131.75 5 6 39 0 InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17?,19-,20?,21?,22?,23?,25?,26?,27+,28-,29-,30-/m0/s1 XQCGNURMLWFQJR-LZLVDNNYSA-N COC1CC(O[C@H]2CC[C@]3([C@](C2)(O)CCC2C3CC[C@]3([C@]2(O)CCC3C2=CC(=O)OC2)C)C=O)OC(C1O)C NPC103648 n.a. (3S,3aR,5R,8R,8aS)-8-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,8-dihydroxy-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one 11114722 UNPD17015 C27H46O15 610.2836708 -5.4835 2.78 -2.508 15 10 256.29 9 4 42 2 InChI=1S/C27H46O15/c1-24(2,42-23-21(35)20(34)18(32)15(8-28)40-23)12-4-5-26(38,14-7-17(31)25(3,37)13(14)6-12)11-39-27(10-30)22(36)19(33)16(9-29)41-27/h12-16,18-23,28-30,32-38H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,18-,19-,20+,21-,22+,23+,25+,26+,27-/m1/s1 DOVPOPWCZBPBQQ-HKSXIDQLSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)OC[C@@]1(O)CC[C@H](C[C@@H]2[C@@H]1CC(=O)[C@@]2(C)O)C(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)(C)C NPC103671 n.a. [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate 5355853 UNPD68595 24453 C13H22O2 210.1619799 2.795 2.67 3.517 2 0 26.3 7 0 15 0 InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+ BYCHQEILESTMQU-FMIVXFBMSA-N CCC(=O)OC/C=C(/CCC=C(C)C)\C NPC103681 n.a. UNPD71263 C42H66O20 890.4147445 -5.1826 3.88 1.221 20 10 310.28 19 6 62 3 InChI=1S/C42H66O20/c1-19(10-13-55-35(51)23-17-57-37(27-21(23)8-11-41(27,3)53)61-39-33(49)31(47)29(45)25(14-43)59-39)6-5-7-20(2)16-56-36(52)24-18-58-38(28-22(24)9-12-42(28,4)54)62-40-34(50)32(48)30(46)26(15-44)60-40/h17-22,25-34,37-40,43-50,53-54H,5-16H2,1-4H3/t19-,20+,21-,22-,25-,26-,27-,28-,29-,30-,31+,32+,33-,34-,37+,38+,39+,40+,41+,42+/m1/s1 DDZSTZLOUPLIAN-IGGVZGQQSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)OCC[C@@H](CCC[C@@H](COC(=O)C2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC103688 n.a. 4,4,8-trimethyl-2,3,8,9-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione 626608 11351 C19H20O3 296.1412445 0.0397 3.22 4.852 3 0 43.37 0 4 22 0 InChI=1S/C19H20O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,10H,4-5,8-9H2,1-3H3 VUIHARLRBGHPEA-UHFFFAOYSA-N CC1COC2=C1C(=O)c1c(C2=O)c2CCCC(c2cc1)(C)C NPC103690 n.a. [(1S,4aR,6S,6aS,7R,11aS,11bS)-6-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate 11561120 ZINC000035819273 2874 C24H34O7 434.2304534 -0.5298 3.33 2.927 6 2 106.2 4 4 31 0 InChI=1S/C24H34O7/c1-13(25)30-18-12-24(28)21(3,4)9-7-19(31-14(2)26)22(24,5)16-11-17-15(8-10-29-17)23(6,27)20(16)18/h8,10,16,18-20,27-28H,7,9,11-12H2,1-6H3/t16-,18-,19-,20-,22-,23-,24+/m0/s1 ZUOSXOQNJTXIGG-XWVCWXBLSA-N CC(=O)O[C@H]1C[C@@]2(O)C(C)(C)CC[C@@H]([C@@]2([C@@H]2[C@@H]1[C@@](C)(O)c1c(C2)occ1)C)OC(=O)C NPC103695 n.a. 14237636 ZINC000031168289 36598 C16H14O4 270.0892089 -0.9901 2.78 1.731 0 2 58.92 1 4 20 0 InChI=1S/C16H14O4/c1-19-16-11-7-20-13-6-10(17)4-8-2-3-9(5-12(16)18)14(11)15(8)13/h4-6,17-18H,2-3,7H2,1H3 GNUBOQVVIAMPSG-UHFFFAOYSA-N COc1c(O)cc2c3c1COc1c3c(CC2)cc(c1)O NPC103700 n.a. (1R,4S)-4-tert-butylcyclohex-2-en-1-ol 6427100 13763 C10H18O 154.1357652 1.4466 2.45 3.266 1 1 20.23 1 1 11 0 InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h4,6,8-9,11H,5,7H2,1-3H3/t8-,9+/m1/s1 NGXNAIZTJAUMGV-BDAKNGLRSA-N O[C@@H]1CC[C@@H](C=C1)C(C)(C)C NPC103711 n.a. (3Z,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene 5317320 ZINC000062233807 43304 C15H24 204.1878008 4.4725 3.11 6.136 0 0 0 6 0 15 1 InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12- CXENHBSYCFFKJS-LOQWIJHWSA-N C=C/C(=C\C/C=C(\CCC=C(C)C)/C)/C NPC103728 n.a. 3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 11029048 UNPD48809 C33H40O20 756.2112937 -7.2883 2.89 -2.241 16 12 324.44 10 6 53 2 InChI=1S/C33H40O20/c34-7-17-22(39)25(42)28(45)31(50-17)49-13-5-15(37)20-16(6-13)47-10-14(21(20)38)11-1-3-12(4-2-11)48-33-30(27(44)24(41)19(9-36)52-33)53-32-29(46)26(43)23(40)18(8-35)51-32/h1-6,10,17-19,22-37,39-46H,7-9H2/t17-,18-,19-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33-/m1/s1 DXPLUBSZMWAOPG-TWSMYHQDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC10374 n.a. UNPD127782 C9H6N2S 174.0251692 0.1702 2.12 2.259 2 1 56.92 0 3 12 0 InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,11H NHMBEDDKDVIBQD-UHFFFAOYSA-N c1ccc2c(c1)c1cnsc1[nH]2 NPC103746 n.a. [(4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate 14447801 ZINC000033849458 792 C27H38O7 474.2617536 1.3097 3.66 4.859 7 0 91.43 9 4 34 0 InChI=1S/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1 TWZAPYCYRPQAOD-PIJHPVSDSA-N C/C=C(/C(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@H]([C@]([C@H]1CCC[C@]12OC1)(C)CCC1=CC(=O)OC1)C)\C NPC103763 n.a. 3-(3,4-dihydroxyphenyl)-2-[(E)-3-[4-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxypropanoic acid 10347565 24293 C28H24O12 552.1267762 -2.4879 3.22 3.855 6 6 200.28 12 3 40 2 InChI=1S/C28H24O12/c1-38-28(37)25(14-17-3-7-19(30)21(32)12-17)39-23-8-4-15(10-22(23)33)5-9-26(34)40-24(27(35)36)13-16-2-6-18(29)20(31)11-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14- JRSJLGASDWZQGF-ILWOKKNDSA-N COC(=O)/C(=C/c1ccc(c(c1)O)O)/Oc1ccc(cc1O)/C=C/C(=O)OC(C(=O)O)Cc1ccc(c(c1)O)O NPC103770 n.a. (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 16007240 UNPD9166 C52H86O21 1046.56616 -3.8876 4.87 2.946 21 12 333.67 15 8 73 3 InChI=1S/C52H86O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,22,25-47,53,55-65H,8,10-21,23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1 AFEVCSJFNQWWDF-AZFNEDKCSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC103771 n.a. (3R,4S,5R)-4-[(2R,3S)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one 56841054 11358 C29H44O8 520.3036184 -1.1455 3.77 1.159 8 5 144.52 4 5 37 0 InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16+,17+,19+,21-,22+,23+,24-,26-,27-,28+,29-/m1/s1 NEFYSBQJYCICOG-KBTANIATSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@]([C@@H](C[C@@H]1[C@@H](C)OC(=O)[C@@H]1C)O)(O)C)C NPC103775 n.a. 5317796 25646 C23H30O7 418.1991533 -0.642 3.22 2.163 1 2 86.61 5 3 30 0 InChI=1S/C23H30O7/c1-11-8-13-9-15(24)20(27-4)22(29-6)17(13)18-14(19(25)12(11)2)10-16(26-3)21(28-5)23(18)30-7/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19?/m0/s1 FNANNZAGLCKFOL-MVBRQXBDSA-N COc1cc2C(O)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c(c(c3)O)OC NPC103777 n.a. [(4S,4aR,5R,6S,8aS,9R,9aS)-6,9-dihydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate 10784989 UNPD195446 C20H28O6 364.1885886 0.835 3 1.712 6 2 93.06 3 3 26 0 InChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-14-10(3)19(24)25-16(14)15(22)12-7-8-13(21)11(4)20(12,17)5/h6,11-13,15-17,21-22H,7-8H2,1-5H3/b9-6-/t11-,12+,13-,15+,16-,17+,20+/m0/s1 CEFVJFNDUOLSEQ-QQFXRVDWSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2[C@@H]([C@@H]2[C@@]1(C)[C@@H](C)[C@@H](O)CC2)O)/C NPC103793 n.a. UNPD20244 C15H20O3 248.1412445 1.5764 2.78 1.989 3 0 43.37 0 3 18 0 InChI=1S/C15H20O3/c1-8-4-5-12(16)11-6-13-10(7-15(8,11)3)9(2)14(17)18-13/h8,11,13H,4-7H2,1-3H3/t8-,11-,13-,15+/m0/s1 IXMDYOSMFGVWJY-ZUVQAIGSSA-N CC1=C2C[C@]3(C)[C@@H](C)CCC(=O)[C@@H]3C[C@@H]2OC1=O NPC103795 n.a. UNPD28345 C62H52O16 1052.325536 -7.314 6.52 7.006 5 13 290.68 8 13 78 2 InChI=1S/C62H52O16/c63-25-45-57(73)58(74)59(75)62(78-45)31-17-30(18-36(68)19-31)48-50-40(21-38(70)23-43(50)76-60(48)28-5-13-34(66)14-6-28)51-47(27-3-11-33(65)12-4-27)55-46(26-1-9-32(64)10-2-26)49-39(20-37(69)22-41(49)71)52-54-44(24-42(72)53(51)56(54)55)77-61(52)29-7-15-35(67)16-8-29/h1-24,45-48,51-52,55,57-75H,25H2/t45-,46+,47-,48+,51+,52+,55+,57+,58+,59-,60+,61-,62-/m0/s1 MPIYIDQWIUXIQD-AHLDTSHMSA-N OC[C@@H]1O[C@@H](c2cc(O)cc(c2)[C@H]2[C@H](Oc3c2c(cc(c3)O)[C@@H]2[C@H](c3ccc(cc3)O)[C@@H]3c4c2c(O)cc2c4[C@@H](c4c([C@H]3c3ccc(cc3)O)c(O)cc(c4)O)[C@@H](O2)c2ccc(cc2)O)c2ccc(cc2)O)[C@H]([C@@H]([C@@H]1O)O)O NPC103798 n.a. (2R,3R,4S,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol 5317246 ZINC000013544857 C8H16O6 208.0946882 -1.8545 1.68 -1.184 6 4 99.38 3 1 14 0 InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5+,6+,7-,8-/m1/s1 WYUFTYLVLQZQNH-DWOUCZDBSA-N CCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O NPC10383 n.a. 8,9-dimethoxy-2,3-dihydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium 10105261 UNPD160357 C14H16NO2 230.1181038 -1.5683 2.67 2.251 0 0 22.34 2 3 17 0 InChI=1S/C14H16NO2/c1-16-13-8-10-5-7-15-6-3-4-12(15)11(10)9-14(13)17-2/h5,7-9H,3-4,6H2,1-2H3/q+1 BHUXEEVRLQFWKE-UHFFFAOYSA-N COc1cc2c(cc1OC)cc[n+]1c2CCC1 NPC103833 n.a. [(3S,3aR,4S,9aS,9bR)-9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 14565842 UNPD30771 C23H24O7 412.1522031 -0.6167 3.22 0.524 6 2 110.13 5 4 30 0 InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3/t12-,17-,20+,21-,22-/m0/s1 ICJJPTZLMALYBH-ZUQDHHQASA-N OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)OC(=O)Cc1ccc(cc1)O NPC103834 n.a. (2S,3S,4S,5R,6R)-6-[(3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;azane 45357226 23259 C42H62O16.H3N 822.4037859 -1.6063 4.32 4.414 16 8 267.04 7 7 58 2 InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35?,38+,39-,40-,41+,42+;/m0./s1 ILRKKHJEINIICQ-UFTZEXNXSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)C(O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C.N NPC103838 n.a. ZINC000100822780 C30H22O8 510.1314677 -2.6388 3.88 2.744 3 6 155.52 2 6 38 1 InChI=1S/C30H22O8/c1-12-5-16-24(18-9-14(32)10-22(36)28(18)30(38)26(16)20(34)6-12)23-15-3-2-4-19(33)25(15)29(37)27-17(23)7-13(11-31)8-21(27)35/h2-10,23-24,31-36H,11H2,1H3/t23-,24-/m0/s1 DJTVMANCSQLMCX-ZEQRLZLVSA-N OCc1cc(O)c2c(c1)[C@H](c1c(C2=O)c(O)ccc1)[C@H]1c2cc(C)cc(c2C(=O)c2c1cc(O)cc2O)O NPC10384 n.a. (4E)-3,3-dimethyl-4-(3-methylbut-3-enylidene)-5-methylidenebicyclo[4.1.0]heptane 5371839 C15H22 202.1721507 3.2166 3.11 5.789 0 0 0 2 2 15 1 InChI=1S/C15H22/c1-10(2)6-7-14-11(3)13-8-12(13)9-15(14,4)5/h7,12-13H,1,3,6,8-9H2,2,4-5H3/b14-7- PHDRQUPMFWWDKK-AUWJEWJLSA-N CC(=C)C/C=C\1/C(=C)C2CC2CC1(C)C NPC103845 n.a. (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 180948 ZINC000111956906 C30H36O7 508.2461035 1.7381 3.99 4.446 2 5 127.45 8 3 37 0 InChI=1S/C30H36O7/c1-15(2)7-9-18(17(5)6)13-22-25(33)21(11-8-16(3)4)26(34)24-27(35)28(36)30(37-29(22)24)20-12-10-19(31)14-23(20)32/h7-8,10,12,14,18,28,30-34,36H,5,9,11,13H2,1-4,6H3/t18-,28+,30-/m1/s1 AMIPWEKLJVRITL-XRRXVPKJSA-N CC(=CC[C@@H](C(=C)C)Cc1c2O[C@@H]([C@H](C(=O)c2c(c(c1O)CC=C(C)C)O)O)c1ccc(cc1O)O)C NPC103851 n.a. dodec-5-en-7-yne 27820 C12H20 164.1565006 0.3268 2.78 5.844 0 0 0 5 0 12 1 InChI=1S/C12H20/c1-3-5-7-9-11-12-10-8-6-4-2/h9,11H,3-8H2,1-2H3 RAWCIZOYSXHPJN-UHFFFAOYSA-N CCCCC=CC#CCCCC NPC103855 n.a. 10090556 UNPD8201 C22H26O5 370.1780239 2.7724 3.33 3.538 4 0 65.74 4 3 27 0 InChI=1S/C22H26O5/c1-11(2)16-8-7-15-10-18(27-22(15)24)19(12(3)4)17-9-13(5)20(26-17)21(16)25-14(6)23/h9-10,16,18-19,21H,1,3,7-8H2,2,4-6H3/t16-,18+,19-,21-/m0/s1 FVHJAJORVDHEDF-KRQVXIAISA-N CC(=O)O[C@H]1[C@@H](CCC2=C[C@H]([C@H](c3oc1c(C)c3)C(=C)C)OC2=O)C(=C)C NPC103875 n.a. 6602271 UNPD183368 33492 C18H20N2 264.1626486 0.4323 3.22 2.911 2 1 19.03 0 3 20 0 InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3+/t14-/m0/s1 LCVACABZTLIWCE-MIJQFGFMSA-N C/C=C/1\CN2CC[C@H]1C(=C)c1c(C2)c2c([nH]1)cccc2 NPC103887 n.a. 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one 15959353 C23H24O11 476.1318616 -4.5122 2.78 0.342 6 7 186.37 5 4 34 1 InChI=1S/C23H24O11/c1-32-14-4-9(2-3-12(14)26)22-23(20(30)17-13(27)6-11(25)7-15(17)33-22)34-16-5-10(8-24)18(28)21(31)19(16)29/h2-4,6-7,10,16,18-19,21,24-29,31H,5,8H2,1H3/t10-,16-,18-,19+,21+/m1/s1 ACDZACLWASKTRT-VQGUZFFKSA-N OC[C@H]1C[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC103890 n.a. UNPD192595 C26H36O5 428.2562743 1.9067 3.77 4.598 4 0 65.74 9 2 31 0 InChI=1S/C26H36O5/c1-5-7-26(28)31-16-20(3)24-12-10-19(2)14-25-15-23(18-30-25)9-6-8-22(11-13-24)17-29-21(4)27/h8,10,15,18,24H,3,5-7,9,11-14,16-17H2,1-2,4H3/b19-10+,22-8-/t24-/m0/s1 ZYZOFJJZDAYDND-LZLNYOMDSA-N CCCC(=O)OCC(=C)[C@@H]1CC/C(=C/CCc2cc(C/C(=C/C1)/C)oc2)/COC(=O)C NPC103898 n.a. MOL008416 C35H62O6 578.4546397 -0.3832 4.65 11.752 6 4 99.38 9 5 41 1 InChI=1S/C35H62O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-19-29-30(36)31(37)32(38)33(39)41-29/h20-33,36-39H,7-19H2,1-6H3/t21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32+,33+,34+,35-/m1/s1 CUYGVCVTDFNAFS-LEMGOPKFSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)C NPC103911 n.a. [(2R,3S)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate 5317460 ZINC000085506431 8101 C27H26O13 558.1373409 -0.6797 3 3.454 7 0 167.03 13 3 40 1 InChI=1S/C27H26O13/c1-12(28)34-19-9-21(35-13(2)29)20-11-25(38-16(5)32)26(40-22(20)10-19)18-7-23(36-14(3)30)27(39-17(6)33)24(8-18)37-15(4)31/h7-10,25-26H,11H2,1-6H3/t25-,26+/m0/s1 GTPHHLBEAVQTMM-IZZNHLLZSA-N CC(=O)Oc1cc2O[C@H](c3cc(OC(=O)C)c(c(c3)OC(=O)C)OC(=O)C)[C@H](Cc2c(c1)OC(=O)C)OC(=O)C NPC103933 n.a. (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal 181526 MOL000733 C12H22O11 342.1162115 -4.5375 1.57 -4.433 11 8 197.37 8 1 23 2 InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8+,9-,10+,11+,12+/m0/s1 DKXNBNKWCZZMJT-WUJBLJFYSA-N OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O NPC103935 n.a. 11094424 UNPD146273 C58H96O27 1224.613898 -7.8154 4.87 0.121 27 15 414.21 18 10 85 3 InChI=1S/C58H96O27/c1-22(21-75-51-44(70)41(67)37(63)32(18-59)79-51)10-15-58(74-7)23(2)35-31(85-58)17-30-28-9-8-26-16-27(11-13-56(26,5)29(28)12-14-57(30,35)6)78-55-50(84-52-45(71)40(66)36(62)24(3)76-52)49(39(65)34(20-61)81-55)83-53-47(73)43(69)48(25(4)77-53)82-54-46(72)42(68)38(64)33(19-60)80-54/h8,22-25,27-55,59-73H,9-21H2,1-7H3/t22-,23-,24-,25-,27-,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52-,53-,54-,55+,56-,57-,58+/m0/s1 SYSUVSWAEOKAPR-MZVWYRGJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC103972 n.a. UNPD37012 C20H30O8 398.1940679 -1.3486 2.78 0.906 8 3 125.82 4 4 28 0 InChI=1S/C20H30O8/c1-8(2)6-11(21)26-10-7-18(4,23)20(25)14(19(5,24)15-16(20)28-15)13-12(10)9(3)17(22)27-13/h8-10,12-16,23-25H,6-7H2,1-5H3/t9-,10-,12+,13-,14-,15-,16+,18+,19-,20+/m0/s1 MGXGYVFGGBQQIP-PAMUPXPHSA-N CC(CC(=O)O[C@H]1C[C@@](C)(O)[C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@]([C@@H]1[C@H]2O1)(C)O)O)C NPC104001 n.a. 101992949 UNPD72420 C45H74O17 886.4926009 -4.3999 4.54 3.398 17 9 255.91 8 9 62 2 InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h19-42,46-54H,6-18H2,1-5H3/t19-,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 MTIGBMJVOSJZQH-NZAXNGIGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC104023 n.a. 5,8,10-trihydroxy-2,2-dimethyl-9,12-bis(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 16724087 UNPD153199 C28H30O6 462.2042387 2.8638 3.88 3.991 1 3 96.22 4 4 34 0 InChI=1S/C28H30O6/c1-14(2)7-9-16-20(29)13-19-23(31)21-22(30)17-11-12-28(5,6)34-25(17)18(10-8-15(3)4)26(21)33-27(19)24(16)32/h7-8,11-13,29-30,32H,9-10H2,1-6H3 AQUXPMPDPAMIHE-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)oc1c(c2=O)c(O)c2c(c1CC=C(C)C)OC(C=C2)(C)C)C NPC104038 n.a. UNPD54627 C23H22O7 410.136553 -0.3221 3.22 1.035 6 1 106.97 5 4 30 0 InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,10,14,17,20-22,25H,2,7-9H2,1H3/t14-,17+,20-,21+,22+/m1/s1 VJUBMORWJMSGDS-QSNUMARGSA-N O=C[C@H]1CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O NPC10405 n.a. (2E,4E,8E)-N-(2-hydroxy-2-methylpropyl)tetradeca-2,4,8-trienamide 101936592 C18H31NO2 293.2354792 1.0904 3.11 5.737 3 2 52.82 11 0 21 2 InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h8-9,12-15,21H,4-7,10-11,16H2,1-3H3,(H,19,20)/b9-8+,13-12+,15-14+ OMYRBCZBTQDJHF-FINOOKRKSA-N CCCCC/C=C/CC/C=C/C=C/C(=NCC(O)(C)C)O NPC104050 n.a. [(1R,4S,4aS,8aS)-4-hydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (2E,4E,6E)-octa-2,4,6-trienoate 23843911 ZINC000031155934 C23H34O5 390.2406242 1.1166 3.44 4.17 5 3 86.99 7 2 28 0 InChI=1S/C23H34O5/c1-5-6-7-8-9-11-19(26)28-18-14-17(15-24)23(27,16-25)22(4)13-10-12-21(2,3)20(18)22/h5-9,11,14,18,20,24-25,27H,10,12-13,15-16H2,1-4H3/b6-5+,8-7+,11-9+/t18-,20+,22+,23-/m1/s1 VYUGROORELIDOB-MOHQOPMHSA-N C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CO NPC104052 n.a. UNPD227330 C21H28O3 328.2038448 1.5644 3.44 5.765 2 2 57.53 1 3 24 1 InChI=1S/C21H28O3/c1-19(2,3)14-10-12-13(11-15(14)22)21(6)9-7-8-20(4,5)18(21)17(24)16(12)23/h10-11,22,24H,7-9H2,1-6H3/t21-/m1/s1 XQXBACZATWJMSK-OAQYLSRUSA-N OC1=C2C(C)(C)CCC[C@@]2(c2c(C1=O)cc(c(c2)O)C(C)(C)C)C NPC104060 n.a. 2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-7-olate 25200491 11780 C21H22O5 353.1388988 0.1377 3.22 2.886 1 1 78.82 4 3 26 0 InChI=1S/C21H22O5/c1-12(2)4-9-15-16(23)10-19(25-3)20-17(24)11-18(26-21(15)20)13-5-7-14(22)8-6-13/h4-8,10,18,22-23H,9,11H2,1-3H3/p-1 YKGCBLWILMDSAV-UHFFFAOYSA-M COc1cc(O)c(c2c1C(=O)CC(O2)c1ccc(cc1)[O-])CC=C(C)C NPC104064 n.a. UNPD167987 C52H88O24 1096.566554 -6.7275 4.54 0.55 24 14 375.52 16 9 76 3 InChI=1S/C52H88O24/c1-20(19-68-46-40(63)38(61)35(58)30(16-53)71-46)9-12-52(67-6)21(2)33-29(76-52)14-26-24-8-7-23-13-28(27(56)15-51(23,5)25(24)10-11-50(26,33)4)70-49-45(75-47-41(64)37(60)34(57)22(3)69-47)43(66)44(32(18-55)73-49)74-48-42(65)39(62)36(59)31(17-54)72-48/h20-49,53-66H,7-19H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44+,45-,46-,47+,48+,49-,50+,51+,52+/m1/s1 CBITYXQPHKKIBT-JVGAROPFSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(OC)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC10407 n.a. 111402 C15H24O 220.1827154 1.4108 3 4.854 1 0 17.07 0 3 16 0 InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3 CHPQWDBBFXQHQC-UHFFFAOYSA-N O=C1CC23CC(C1C)C(C3CCC2C)(C)C NPC104073 n.a. (2S)-5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one 42608051 ZINC000059777472 27076 C25H26O6 422.1729386 0.9708 3.55 2.804 1 3 96.22 3 4 31 0 InChI=1S/C25H26O6/c1-13(2)5-6-14-9-17(23(29)16-7-8-25(3,4)31-24(14)16)20-12-19(28)22-18(27)10-15(26)11-21(22)30-20/h5,7-11,20,26-27,29H,6,12H2,1-4H3/t20-/m0/s1 MKFGDBFFGQCOGU-FQEVSTJZSA-N CC(=CCc1cc([C@@H]2CC(=O)c3c(O2)cc(cc3O)O)c(c2c1OC(C)(C)C=C2)O)C NPC104080 n.a. 101910434 UNPD31265 C15H24O 220.1827154 1.4755 3 3.89 1 0 12.53 1 3 16 0 InChI=1S/C15H24O/c1-10(2)13-6-5-11(3)14-8-7-12(4)15(14,9-13)16-14/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15+/m0/s1 RGRYQUWGSJPMMK-VQJWOFKYSA-N CC(=C)[C@@H]1CC[C@@H]([C@]23[C@](C1)(O2)[C@@H](C)CC3)C NPC104084 n.a. 5321982 ZINC000033834031 25200 C29H32O7 492.2148034 -0.1264 3.88 5.671 0 0 64.61 6 5 36 1 InChI=1S/C29H32O7/c1-16-12-18-13-21(30-3)26(31-4)28(32-5)23(18)24-20(14-22-27(29(24)33-6)35-15-34-22)25(17(16)2)36-19-10-8-7-9-11-19/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25+/m0/s1 GPXYRIDQNFPWMN-XOWTYJCDSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@@H]([C@H]2Oc2ccccc2)C)C)cc(c(c1OC)OC)OC NPC1041 n.a. UNPD27806 C25H44N2 372.3504494 1.2503 3.99 6.265 2 0 6.48 3 4 27 1 InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20-,21-,22+,23+,24+,25-/m1/s1 YTNIUPZRMQLHNV-UILJXENUSA-N CN([C@@H]1CC[C@]2(C(=CC[C@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](N(C)C)C)C)C1)C)C NPC104102 n.a. 7-methyl-3-methylideneoctan-1-ol 22764431 UNPD129230 24231 C10H20O 156.1514153 0.9217 2.45 3.226 1 1 20.23 6 0 11 0 InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h9,11H,3-8H2,1-2H3 XVHWVIJKRDQEME-UHFFFAOYSA-N OCCC(=C)CCCC(C)C NPC104140 n.a. (1S,4aS,5S,7aS)-5-acetyloxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid 11026417 UNPD166096 507 C18H24O12 432.1267762 -3.3662 2.12 -2.41 12 6 192.44 7 3 30 2 InChI=1S/C18H24O12/c1-6(21)28-9-2-7(3-19)11-12(9)8(16(25)26)5-27-17(11)30-18-15(24)14(23)13(22)10(4-20)29-18/h2,5,9-15,17-20,22-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 DKSJVXMWGQVIEW-DILZHRMZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3OC(=O)C)CO)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC104153 n.a. (1R,5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-ol 10080594 UNPD128946 C10H18O 154.1357652 1.5569 2.45 2.069 1 1 20.23 0 1 11 0 InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3/t8-,10-/m1/s1 JGVWYJDASSSGEK-PSASIEDQSA-N C[C@@H]1CCC(=C(C)C)[C@@H](C1)O NPC104154 n.a. (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl) 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 5318450 11104 C14H23NO6 301.1525375 -1.9536 2.23 -1.519 7 4 110.46 5 2 21 0 InChI=1S/C14H23NO6/c1-8(16)14(20,13(2,3)19)12(18)21-10-5-7-15-6-4-9(17)11(10)15/h5,8-9,11,16-17,19-20H,4,6-7H2,1-3H3 WEZOTHIZHDZTOB-UHFFFAOYSA-N OC1CCN2C1C(=CC2)OC(=O)C(C(O)(C)C)(C(O)C)O NPC104168 n.a. UNPD224664 C40H56 536.4382018 8.935 5.86 14.734 0 0 0 10 2 40 1 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14?,27-25+,28-26+,31-17?,32-18?,33-21?,34-22+ OENHQHLEOONYIE-VSUJAWCVSA-N CC(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C)C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C NPC10417 n.a. methyl (2S,4aS,6bR,9S,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate 5319677 14493 C31H50O4 486.3709101 1.2901 4.43 8.67 4 2 66.76 3 5 35 1 InChI=1S/C31H50O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8,21-24,32-33H,9-19H2,1-7H3/t21-,22?,23?,24-,26+,27-,28-,29+,30?,31+/m0/s1 OLFMGIZTWHFEJC-LTJBUQOPSA-N COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CCC3[C@@](C1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H]([C@]1(C)CO)O)C NPC104179 n.a. 3,4,6-trimethoxyphenanthrene-2,7-diol 356766 UNPD138199 C17H16O5 300.0997736 -1.076 2.78 2.024 0 2 68.15 3 3 22 0 InChI=1S/C17H16O5/c1-20-14-8-11-9(6-12(14)18)4-5-10-7-13(19)16(21-2)17(22-3)15(10)11/h4-8,18-19H,1-3H3 XGYYXBDYFNKQER-UHFFFAOYSA-N COc1cc2c(cc1O)ccc1c2c(OC)c(c(c1)O)OC NPC104183 n.a. 5318857 12296 C47H74O19 942.4824301 -4.027 4.54 0.743 19 11 304.21 8 7 66 2 InChI=1S/C47H74O19/c1-41(2)24-8-11-43(4)25(16-20(50)27-36-46(7,59)45(6)13-15-47(36,40(58)66-45)14-12-44(27,43)5)42(24,3)10-9-26(41)63-37-33(57)34(21(51)19-60-37)64-39-35(31(55)29(53)23(18-49)62-39)65-38-32(56)30(54)28(52)22(17-48)61-38/h20-26,28-35,37-39,48-57,59H,8-19H2,1-7H3/t20-,21+,22?,23-,24?,25?,26+,28-,29?,30?,31+,32-,33?,34+,35?,37?,38+,39?,42+,43-,44?,45?,46+,47?/m1/s1 RXALPINRMDHCFJ-IITPARHQSA-N OC[C@H]1OC(O[C@H]2[C@@H](O)COC(C2O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2(C3C[C@@H](O)C3=C4C5(CCC23C)CCC([C@@]4(C)O)(OC5=O)C)C)C)C([C@H](C1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O NPC10419 n.a. 11968824 16652 C54H88O23 1104.571639 -5.6797 4.87 1.133 23 13 363.13 12 10 77 3 InChI=1S/C54H88O23/c1-23-32(60)36(64)39(67)44(70-23)76-42-38(66)34(62)25(19-56)72-46(42)77-43-41(75-45-40(68)37(65)33(61)24(18-55)71-45)35(63)26(20-57)73-47(43)74-31-10-11-50(5)27(48(31,2)3)8-12-51(6)28(50)9-13-54-29-16-49(4,21-58)14-15-53(29,22-69-54)30(59)17-52(51,54)7/h21,23-47,55-57,59-68H,8-20,22H2,1-7H3/t23-,24+,25+,26+,27?,28?,29?,30?,31?,32+,33+,34+,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-,45-,46-,47-,49?,50?,51?,52?,53?,54?/m0/s1 PUNXWVNJOCAGCC-BRWJMLTHSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CCC34C2(C)CC(C2(C4CC(C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O NPC104190 n.a. (3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran 126537 UNPD111223 C10H16O 152.1201151 0.8666 2.45 1.979 1 0 9.23 0 2 11 0 InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m1/s1 KBPPPUZMFQKLNP-UTLUCORTSA-N CC1=C[C@H]2[C@@H](CC1)[C@@H](CO2)C NPC1042 n.a. 2-[(4S)-4-hydroxy-3,6-dioxodioxan-4-yl]acetic acid 54759166 23224 C6H6O7 190.0113525 -1.0976 1.35 -1.343 7 2 110.13 2 1 13 0 InChI=1S/C6H6O7/c7-3(8)1-6(11)2-4(9)12-13-5(6)10/h11H,1-2H2,(H,7,8)/t6-/m0/s1 WCPDBYPYIAOHBP-LURJTMIESA-N OC(=O)C[C@]1(O)CC(=O)OOC1=O NPC10421 n.a. (3S,6E)-1,4-dimethyl-3-[(2S)-3,3,3-trichloro-2-methylpropyl]-6-[(2S)-3,3,3-trichloro-2-methylpropylidene]piperazine-2,5-dione 15344842 UNPD78546 C14H18Cl6N2O2 455.9499439 2.6977 1.9 4.551 4 0 40.62 5 1 24 0 InChI=1S/C14H18Cl6N2O2/c1-7(13(15,16)17)5-9-11(23)22(4)10(12(24)21(9)3)6-8(2)14(18,19)20/h5,7-8,10H,6H2,1-4H3/b9-5+/t7-,8-,10-/m0/s1 XJCMCNILUZGERI-QLRJEXERSA-N O=C1[C@H](C[C@@H](C(Cl)(Cl)Cl)C)N(C)C(=O)/C(=C\[C@@H](C(Cl)(Cl)Cl)C)/N1C NPC104241 n.a. (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tridecan-3-one 102510965 C20H32O4 336.2300595 -3.1193 3.22 4.594 2 2 66.76 13 1 24 1 InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-17(21)15-18(22)12-10-16-11-13-19(23)20(14-16)24-2/h11,13-14,17,21,23H,3-10,12,15H2,1-2H3/t17-/m0/s1 POEQJXMZRAIOBX-KRWDZBQOSA-N CCCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O NPC104256 n.a. 2,4-dimethylhexanedioic acid 549851 C8H14O4 174.0892089 0.0458 1.9 0.807 4 2 74.6 5 0 12 0 InChI=1S/C8H14O4/c1-5(4-7(9)10)3-6(2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12) OEEUPULXQBRPEO-UHFFFAOYSA-N OC(=O)CC(CC(C(=O)O)C)C NPC104257 n.a. 4-[(7-hydroxy-2H-chromen-3-yl)methyl]benzene-1,2-diol 71307370 ZINC000077031588 41150 C16H14O4 270.0892089 -0.795 2.78 2.093 0 3 69.92 2 3 20 0 InChI=1S/C16H14O4/c17-13-3-2-12-6-11(9-20-16(12)8-13)5-10-1-4-14(18)15(19)7-10/h1-4,6-8,17-19H,5,9H2 HPLBTDJMPUFEPF-UHFFFAOYSA-N Oc1ccc2c(c1)OCC(=C2)Cc1ccc(c(c1)O)O NPC10426 n.a. (1R,1aR,4R,4aS,7R,7aS,7bS)-1,4-bis(hydroxymethyl)-1,7-dimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 24777879 UNPD198031 C15H26O3 254.1881947 -0.7202 2.78 1.759 3 3 60.69 2 3 18 0 InChI=1S/C15H26O3/c1-9-3-4-10-12(9)13-11(14(13,2)7-16)5-6-15(10,18)8-17/h9-13,16-18H,3-8H2,1-2H3/t9-,10+,11-,12-,13-,14-,15+/m1/s1 XJCYHYLKHMEKAZ-CCCRVJQASA-N OC[C@@]1(O)CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@H]3C)[C@]2(C)CO NPC104271 n.a. 5,7-dimethoxy-2-(2,4,6-trimethoxyphenyl)chromen-4-one 5320479 ZINC000014644378 16857 C20H20O7 372.120903 -0.7626 2.89 2.236 1 0 72.45 6 3 27 0 InChI=1S/C20H20O7/c1-22-11-7-15(25-4)20(16(8-11)26-5)18-10-13(21)19-14(24-3)6-12(23-2)9-17(19)27-18/h6-10H,1-5H3 BZDNMWJCXMJWNR-UHFFFAOYSA-N COc1cc(OC)c(c(c1)OC)c1cc(=O)c2c(o1)cc(cc2OC)OC NPC104272 n.a. [(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6bR,12aR,14bR)-10-[(2S,3R,4R,5R)-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-14b-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-1H-picene-4a-carboxylate 11968827 16711 C70H114O36 1530.70898 -9.3489 5.2 -2.718 36 21 571.12 20 12 106 3 InChI=1S/C70H114O36/c1-26-37(77)43(83)54(104-57-50(90)52(28(76)23-93-57)101-58-46(86)41(81)38(78)29(20-72)96-58)61(95-26)99-32-24-94-56(45(85)40(32)80)100-36-12-13-66(6)33(65(36,4)5)11-14-67(7)34(66)9-10-35-68(67,8)16-18-69(17-15-64(2,3)25-70(35,69)92)63(91)106-60-48(88)44(84)53(31(22-74)98-60)103-62-55(49(89)51(102-62)27(75)19-71)105-59-47(87)42(82)39(79)30(21-73)97-59/h10,26-34,36-62,71-90,92H,9,11-25H2,1-8H3/t26-,27?,28+,29+,30+,31+,32+,33?,34?,36?,37+,38+,39+,40-,41-,42-,43+,44+,45+,46+,47+,48+,49-,50+,51+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,66-,67+,68?,69+,70+/m0/s1 VTFYIOPXPFTCQF-JGDKNQBSSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@@]3(O)C3=CCC4[C@@](C3(CC2)C)(C)CCC2[C@]4(C)CCC(C2(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O)(C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C(CO)O)O)O NPC104278 n.a. (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one 11036082 27739 C20H20O7 372.120903 -2.0146 2.89 1.123 3 4 116.45 2 4 27 0 InChI=1S/C20H20O7/c1-20(2,25)14-7-11-13(26-14)8-12(22)15-16(23)17(24)18(27-19(11)15)9-3-5-10(21)6-4-9/h3-6,8,14,17-18,21-22,24-25H,7H2,1-2H3/t14?,17-,18+/m0/s1 LFOTZGWNITYXGY-CXRLMVSZSA-N Oc1ccc(cc1)[C@H]1Oc2c(C(=O)[C@@H]1O)c(O)cc1c2CC(O1)C(O)(C)C NPC104281 n.a. UNPD195790 C48H28O30 1084.066539 3.44 4.351 30 17 0 78 2 InChI=1S/C48H28O30/c49-11-2-7-16(29(57)26(11)54)17-8(3-12(50)27(55)30(17)58)45(68)78-41-40(77-44(7)67)37-14(73-48(41)71)5-72-42(65)10-1-6(24(52)34(62)25(10)53)15-22-20-21-23(47(70)76-38(20)35(63)32(15)60)19(33(61)36(64)39(21)75-46(22)69)18-9(43(66)74-37)4-13(51)28(56)31(18)59/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48+/m1/s1 ZRKSVMFLACVUIU-OGJBWQGYSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(c(c(c3O)O)O)c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O NPC104287 n.a. (2S,3S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroinden-1-one 23260007 ZINC000095914619 C20H28O8 396.1784179 -1.1357 2.78 0.315 8 5 136.68 5 3 28 0 InChI=1S/C20H28O8/c1-8-6-12-14(9(2)11(8)4-5-21)15(23)10(3)19(12)28-20-18(26)17(25)16(24)13(7-22)27-20/h6,10,13,16-22,24-26H,4-5,7H2,1-3H3/t10-,13-,16-,17+,18-,19+,20+/m1/s1 GTPYMQNYDRMGEN-ZBVSVKGWSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC104307 n.a. (6S,9R)-6,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-11-one 101517941 ZINC000085995855 9979 C16H22O5 294.1467238 -2.8991 2.67 2.819 3 3 86.99 0 2 21 0 InChI=1S/C16H22O5/c1-10-6-7-12(17)5-3-2-4-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3/t10-,12+/m1/s1 DWMVQHSGOMTURZ-PWSUYJOCSA-N O[C@H]1CCCCc2cc(O)cc(c2C(=O)O[C@@H](CC1)C)O NPC104308 n.a. UNPD176267 C22H28O7 404.1835032 -0.852 3.11 2.385 2 2 86.61 10 2 29 0 InChI=1S/C22H28O7/c1-14(21(24)16-8-9-17(25-2)18(13-16)26-3)29-22-19(27-4)11-15(7-6-10-23)12-20(22)28-5/h6-9,11-14,21,23-24H,10H2,1-5H3/b7-6+/t14-,21-/m0/s1 JTUBQGXAXOEMNN-WUFITARHSA-N OC/C=C/c1cc(OC)c(c(c1)OC)O[C@H]([C@@H](c1ccc(c(c1)OC)OC)O)C NPC104311 n.a. (3Z,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one 6506046 ZINC000015119277 11467 C21H20O6 368.1259884 -0.1985 3.11 3.414 2 0 63.22 5 4 27 0 InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8-/t15-/m0/s1 CSKOHFAJPKLSBP-CRNMQVKPSA-N COc1cc(ccc1OC)/C=C/1\C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 NPC104316 n.a. 2-hydroxy-6-tetradecylbenzoic acid 5318118 ZINC000085508485 31132 C21H34O3 334.2507949 -4.0424 3.44 9.984 2 2 57.53 14 1 24 2 InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(22)20(18)21(23)24/h14,16-17,22H,2-13,15H2,1H3,(H,23,24) DNTSXRMSSGNLFL-UHFFFAOYSA-N CCCCCCCCCCCCCCc1cccc(c1C(=O)O)O NPC104323 n.a. (1S,4S)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol 12618691 UNPD120953 C10H16O 152.1201151 1.7929 2.45 2.068 1 1 20.23 1 1 11 0 InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10-/m1/s1 MKPMHJQMNACGDI-NXEZZACHSA-N CC(=C)[C@H]1CC[C@](C=C1)(C)O NPC104332 n.a. UNPD167224 C42H72O14 800.492207 -1.7252 4.54 3.873 14 10 239.22 10 6 56 2 InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)54-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(38(3,4)35(39)23(46)17-41(26,40)7)55-36-33(51)31(49)29(47)24(18-43)53-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31+,32-,33+,34+,35-,36+,37+,39-,40+,41-,42-/m0/s1 AVTXSAWPGCSYFO-RWDBXDLASA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@@]3([C@H](C2(C)C)[C@@H](O)C[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@@H]([C@H]1O)O)O NPC104338 n.a. UNPD107731 C36H57NO3 551.4338447 -0.8977 4.98 12.523 4 2 62.32 22 2 40 2 InChI=1S/C36H57NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-35(38)40-28-33(36(4,5)39)32-27-37-34-26-30(23-22-29(2)3)24-25-31(32)34/h13-14,22,24-27,33,37,39H,6-12,15-21,23,28H2,1-5H3/b14-13-/t33-/m0/s1 BIOWYXSQPYZCCF-AIZOVOQSSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](C(O)(C)C)c1c[nH]c2c1ccc(c2)CC=C(C)C NPC104340 n.a. (2R,3R,4R,5R,6S)-2-[3-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-methyloxane-3,4,5-triol 15690602 UNPD136323 C27H38O12 554.2363267 -3.7008 3.11 0.279 7 6 176.76 13 3 39 2 InChI=1S/C27H38O12/c1-14-22(29)25(32)26(33)27(38-14)37-9-5-6-15-7-8-17(18(10-15)34-2)39-21(13-28)23(30)16-11-19(35-3)24(31)20(12-16)36-4/h7-8,10-12,14,21-23,25-33H,5-6,9,13H2,1-4H3/t14-,21-,22-,23+,25+,26+,27+/m0/s1 RDQCMSSPFVKWMK-FMBJGOALSA-N OC[C@@H]([C@@H](c1cc(OC)c(c(c1)OC)O)O)Oc1ccc(cc1OC)CCCO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC104354 n.a. UNPD56306 C15H24O3 252.1725446 0.4823 2.78 3.232 3 2 57.53 2 2 18 0 InChI=1S/C15H24O3/c1-9-4-7-13(15(2,3)18)12-8-10(14(16)17)5-6-11(9)12/h8-9,11-13,18H,4-7H2,1-3H3,(H,16,17)/t9-,11+,12+,13-/m1/s1 YVNQIXNGSFWMAR-LPTSXCQYSA-N C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C(=O)O)C(O)(C)C NPC10437 n.a. 2-amino-6-(1,2-dihydroxypropyl)-1,8-dihydropteridine-4,7-dione 6325360 9852 C9H11N5O4 253.0811038 -2.1164 1.46 -1.266 8 6 154.94 2 2 18 1 InChI=1S/C9H11N5O4/c1-2(15)5(16)3-7(17)12-6-4(11-3)8(18)14-9(10)13-6/h2,5,15-16H,1H3,(H4,10,12,13,14,17,18) IZMMJLZUJAZKES-UHFFFAOYSA-N CC(C(c1nc2c(O)nc(=N)[nH]c2nc1O)O)O NPC104381 n.a. 100925385 34378 C46H58N4O9 810.4203794 -1.9554 5.09 4.011 12 3 154.1 10 9 59 1 InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42-,43-,44-,45-,46+/m1/s1 JXLYSJRDGCGARV-UHHJTAMBSA-N COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)OC(=O)C)(CC)C=CC1 NPC104396 n.a. 5316416 4848 C30H42O11 578.2727122 0.7788 3.55 2.235 11 1 151.73 10 3 41 1 InChI=1S/C30H42O11/c1-13-21(36)12-23(38-16(4)32)30(10)25(13)26(39-17(5)33)20-11-22(37-15(3)31)14(2)24(29(20,8)9)27(40-18(6)34)28(30)41-19(7)35/h20-23,25-28,36H,1,11-12H2,2-10H3/t20?,21-,22-,23-,25-,26+,27+,28-,30+/m0/s1 NTRHFSRAAXRZLC-XTKVCTDDSA-N CC(=O)O[C@H]1CC2[C@@H](OC(=O)C)[C@@H]3C(=C)[C@@H](O)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C NPC104403 n.a. [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,4-dimethoxynaphthalene-2-carboxylate 10005113 ZINC000100076952 18763 C28H26O7 474.1678532 0.3688 3.77 6.164 5 1 99.13 8 4 35 1 InChI=1S/C28H26O7/c1-28(2,14-21-23(29)17-10-6-7-11-18(17)24(30)25(21)31)15-35-27(32)20-13-22(33-3)16-9-5-8-12-19(16)26(20)34-4/h5-13,29H,14-15H2,1-4H3 PLRHCWSHDGZDQF-UHFFFAOYSA-N COc1c(cc(c2c1cccc2)OC)C(=O)OCC(CC1=C(O)c2c(C(=O)C1=O)cccc2)(C)C NPC104405 n.a. ethyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamate 101942512 UNPD45057 C16H23NO7 341.1474521 -1.0979 2.34 1.629 7 4 120.97 6 2 24 0 InChI=1S/C16H23NO7/c1-3-22-16(21)17-8-10-4-6-11(7-5-10)24-15-14(20)13(19)12(18)9(2)23-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,21)/t9-,12-,13+,14+,15-/m0/s1 UNNZZQOFLFJJJZ-NBUQLFNLSA-N CCOC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC104428 n.a. (2E,4Z)-N-(2-methylpropyl)undeca-2,4-dien-8,10-diynamide 15609884 UNPD77741 C15H19NO 229.1466642 2.7809 2.89 3.843 2 1 32.59 6 0 17 0 InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h1,9-12,14H,7-8,13H2,2-3H3,(H,16,17)/b10-9-,12-11+ PSAKYIJFKFCZFO-XAZJVICWSA-N C#CC#CCC/C=C\C=C\C(=NCC(C)C)O NPC104441 n.a. UNPD204828 C48H82O19 962.5450304 -3.8851 4.65 2.109 19 13 318.37 13 7 67 3 InChI=1S/C48H82O19/c1-20(2)23(50)11-15-48(9,67-43-39(61)36(58)33(55)27(65-43)19-62-41-37(59)34(56)31(53)21(3)63-41)22-10-13-47(8)30(22)24(51)16-29-45(6)17-25(52)40(44(4,5)28(45)12-14-46(29,47)7)66-42-38(60)35(57)32(54)26(18-49)64-42/h21-43,49-61H,1,10-19H2,2-9H3/t21-,22-,23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,45-,46+,47+,48-/m0/s1 ZJHFRSIXTCRNKH-XWWVUDIPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CC[C@@H](C(=C)C)O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC104448 n.a. (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 71311077 C28H44O 396.339216 2.1449 4.43 9.88 1 1 20.23 5 3 29 1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9?,23-12+,24-13+/t20-,22+,25-,26+,27-,28+/m0/s1 MECHNRXZTMCUDQ-RVHPUGADSA-N O[C@H]1CCC(=C)/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C=C[C@@H](C(C)C)C)C)C)/C1 NPC104450 n.a. heptyl octanoate 61342 C15H30O2 242.2245802 -2.8221 2.89 6.396 2 0 26.3 13 0 17 2 InChI=1S/C15H30O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h3-14H2,1-2H3 TZXWLJYLYILFGM-UHFFFAOYSA-N CCCCCCCOC(=O)CCCCCCC NPC104490 n.a. henicosan-1-ol 85014 UNPD150716 C21H44O 312.339216 -5.8694 3.66 10.524 1 1 20.23 19 0 22 2 InChI=1S/C21H44O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22/h22H,2-21H2,1H3 FIPPFBHCBUDBRR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCO NPC104495 n.a. (8aS,13aS)-5a-propoxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one 5320723 17920 C24H28N2O3 392.2099928 -1.0929 3.55 2.453 5 0 42.01 3 7 29 0 InChI=1S/C24H28N2O3/c1-2-10-29-24-13-16-15-7-11-28-19-12-20(27)26-18-6-4-3-5-17(18)23(24,22(26)21(16)19)8-9-25(24)14-15/h3-7,16,19,21-22H,2,8-14H2,1H3/t16?,19?,21?,22-,23-,24?/m0/s1 HSSPPKUPUVYOBZ-BHLWPHEPSA-N CCCOC12CC3C4=CCOC5C3[C@H]3[C@]2(CCN1C4)c1ccccc1N3C(=O)C5 NPC104502 n.a. 2-phenylethyl 3-methylbut-2-enoate 61997 UNPD129182 C13H16O2 204.1150298 1.6256 2.67 4.807 2 0 26.3 5 1 15 0 InChI=1S/C13H16O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3 QTCRFFUEUAXZNW-UHFFFAOYSA-N O=C(C=C(C)C)OCCc1ccccc1 NPC104506 n.a. 10,13-dimethyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 100068 C30H50O 426.3861662 2.0241 4.65 11.739 1 1 20.23 4 5 31 1 InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3 YRPMZHRSQIFCLR-UHFFFAOYSA-N OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(C2CC2(C)C(C(C)C)C)C)C)C1)C NPC104509 n.a. 2-cyclopropylthiophene 580132 ZINC000032150619 28047 C7H8S 124.0346713 0.7957 2.12 2.546 0 0 28.24 1 2 8 0 InChI=1S/C7H8S/c1-2-7(8-5-1)6-3-4-6/h1-2,5-6H,3-4H2 MDWWPRNUHKMQCT-UHFFFAOYSA-N c1csc(c1)C1CC1 NPC104543 n.a. [(3S,5S,6S,8S,10S,13S,14S,17S)-6-hydroxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate 21770557 UNPD175053 C27H44O7S 511.2729497 -0.1494 3.55 3.095 7 2 132.34 7 4 35 0 InChI=1S/C27H44O7S/c1-16(2)12-17(28)15-27(5,30)24-7-6-20-19-14-23(29)22-13-18(34-35(31,32)33)8-10-25(22,3)21(19)9-11-26(20,24)4/h9,16,18-20,22-24,29-30H,6-8,10-15H2,1-5H3,(H,31,32,33)/p-1/t18-,19-,20-,22+,23-,24-,25+,26-,27-/m0/s1 DYWMNMJQHRHTGH-FBSZESMXSA-M CC(CC(=O)C[C@@]([C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-])O)(O)C)C NPC10455 n.a. 1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene 28481 C15H24 204.1878008 2.3854 3.11 6.298 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3 MBIPADCEHSKJDQ-UHFFFAOYSA-N CC1CCC=C2C1(C)C1C(C1(C)C)CC2 NPC104551 n.a. (1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol 3009626 UNPD216672 C20H30O3 318.2194948 -0.3197 3.33 4.203 3 3 60.69 2 3 23 0 InChI=1S/C20H30O3/c1-18(2,23)13-6-7-15-14(10-13)16(22)11-17-19(3,12-21)8-5-9-20(15,17)4/h6-7,10,16-17,21-23H,5,8-9,11-12H2,1-4H3/t16-,17-,19-,20+/m0/s1 FTCCXIDYXDLLRK-QGZVKYPTSA-N OC[C@]1(C)CCC[C@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(O)(C)C)C NPC104555 n.a. 7-hydroxy-3-[6-hydroxy-2,4-dimethoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one 5319013 UNPD146198 12788 C22H22O6 382.1416384 0.1865 3.22 3.057 1 2 85.22 5 3 28 0 InChI=1S/C22H22O6/c1-12(2)5-7-15-18(26-3)10-17(24)20(22(15)27-4)16-11-28-19-9-13(23)6-8-14(19)21(16)25/h5-6,8-11,23-24H,7H2,1-4H3 GGWMNTNDTRKETA-UHFFFAOYSA-N COc1c(CC=C(C)C)c(OC)cc(c1c1coc2c(c1=O)ccc(c2)O)O NPC10456 n.a. 2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-7-hydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 42607818 20079 C30H34O4 458.2457096 3.7688 4.32 6.2 1 1 55.76 5 4 34 1 InChI=1S/C30H34O4/c1-18(2)7-9-20-15-22(16-21-13-14-30(5,6)34-28(20)21)27-17-26(32)24-11-12-25(31)23(29(24)33-27)10-8-19(3)4/h7-8,11-16,27,31H,9-10,17H2,1-6H3 CVRQUKAFPCFUQW-UHFFFAOYSA-N CC(=CCc1c(O)ccc2c1OC(CC2=O)c1cc(CC=C(C)C)c2c(c1)C=CC(O2)(C)C)C NPC104564 n.a. (2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol 24861831 UNPD40966 13496 C18H32O16 504.1690349 -6.0072 1.68 -4.771 16 11 268.68 7 3 34 2 InChI=1S/C18H32O16/c19-1-4-7(20)11(24)14(27)17(33-4)31-3-6-9(22)12(25)15(28)18(34-6)30-2-5-8(21)10(23)13(26)16(29)32-5/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11+,12+,13-,14-,15-,16-,17+,18+/m1/s1 FBJQEBRMDXPWNX-YOFXRGKYSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O NPC104565 n.a. (4R,4aS,6R)-6-[(2S)-1,2-dihydroxypropan-2-yl]-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one 15601439 UNPD215942 C15H24O3 252.1725446 -0.0792 2.78 1.262 3 2 57.53 2 2 18 0 InChI=1S/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3/t10-,12-,14+,15-/m1/s1 DJPISZPEZJGKKI-WAZAZEMKSA-N OC[C@]([C@@H]1CCC2=CC(=O)C[C@H]([C@@]2(C1)C)C)(O)C NPC104569 n.a. 2-[(3R,5S,8R)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-ol 72607 C15H26O 222.1983655 1.3215 3 4.027 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m1/s1 TWVJWDMOZJXUID-UTUOFQBUSA-N C[C@@H]1CC[C@@H](CC2=C1CC[C@H]2C)C(O)(C)C NPC104574 n.a. MOL004993 C20H20O6 356.1259884 -0.3973 3 1.833 1 4 107.22 3 3 26 0 InChI=1S/C20H20O6/c1-10(2)3-5-12-14(22)8-16(24)19-17(25)9-18(26-20(12)19)11-4-6-13(21)15(23)7-11/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m1/s1 XJUDJFVOICLOMY-GOSISDBHSA-N CC(=CCc1c(O)cc(c2c1O[C@H](CC2=O)c1ccc(c(c1)O)O)O)C NPC104587 n.a. 1,4-diethyl-2-methylbenzene 139518 ZINC000002600008 28938 C11H16 148.1252005 1.2558 2.67 6.169 0 0 0 2 1 11 1 InChI=1S/C11H16/c1-4-10-6-7-11(5-2)9(3)8-10/h6-8H,4-5H2,1-3H3 ZEHGGUIGEDITMM-UHFFFAOYSA-N CCc1ccc(c(c1)C)CC NPC104588 n.a. 92043552 MOL004202 C21H21NO4 351.1470582 -0.3517 3.22 3.74 1 0 40.16 2 5 26 0 InChI=1S/C21H21NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-9,12,20H,10-11H2,1-3H3/t12-,20+/m0/s1 XSOKSDXTNIQQJD-FKIZINRSSA-N COc1cc2c(cc1OC)C=CN1[C@@H]2[C@@H](C)c2c(C1)c1OCOc1cc2 NPC104590 n.a. [(Z)-hex-3-enyl] pentanoate 5367682 C11H20O2 184.1463299 -0.6263 2.45 3.604 2 0 26.3 8 0 13 0 InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5- XPFTVTFOOTVHIA-ALCCZGGFSA-N CCCCC(=O)OCC/C=C\CC NPC104591 n.a. 78358546 C33H47NO11 633.3149113 -4.4674 3.77 0.132 11 4 156.61 10 7 45 1 InChI=1S/C33H47NO11/c1-7-34-14-30(15-40-2)19(35)12-20(42-4)32-18-13-31(38)27(45-29(37)16-8-10-17(41-3)11-9-16)21(18)33(39,26(36)28(31)44-6)22(25(32)34)23(43-5)24(30)32/h8-11,18-28,35-36,38-39H,7,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25?,26+,27-,28+,30+,31-,32?,33-/m1/s1 OKZRRYTYGSMPAD-SHANDMFISA-N COC[C@@]12CN(CC)C3C4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccc(cc3)OC)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC NPC104593 n.a. (2S)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 42608062 ZINC000014813222 C26H30O5 422.2093241 1.3817 3.77 4.793 1 2 75.99 7 3 31 0 InChI=1S/C26H30O5/c1-15(2)6-7-18(16(3)4)12-20-21(28)13-24(30-5)25-22(29)14-23(31-26(20)25)17-8-10-19(27)11-9-17/h6,8-11,13,18,23,27-28H,3,7,12,14H2,1-2,4-5H3/t18-,23+/m1/s1 HWMUITXPRSEDHI-JPYJTQIMSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1)O)C[C@H](C(=C)C)CC=C(C)C NPC104608 n.a. (3aS,6S,9aR,10S)-10-methyl-4-oxo-2,3,3a,6,7,8,9,9a-octahydro-1H-pyrrolo[2,3]imidazo[3,5-a]pyridin-10-ium-6-carboxylate 11379412 UNPD124805 C12H18N2O3 238.1317424 -4.5044 2.23 -0.373 4 0 60.44 1 3 17 0 InChI=1S/C12H18N2O3/c1-14-7-3-5-9(14)11(15)13-8(12(16)17)4-2-6-10(13)14/h8-10H,2-7H2,1H3/t8-,9-,10+,14-/m0/s1 LEWGEDTVGDPLGM-RZGXBDKHSA-N [O-]C(=O)[C@@H]1CCC[C@@H]2N1C(=O)[C@H]1[N@+]2(C)CCC1 NPC104609 n.a. ZINC000085644760 C30H26O12 578.1424263 -5.1813 3.44 0.165 2 10 220.76 3 6 42 1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27+,28+,29-/m1/s1 XFZJEEAOWLFHDH-RKROXNPRSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@H]2c1c(O)cc(c2c1O[C@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC104616 n.a. (2R,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 9904033 ZINC000087666880 C15H12O6 288.0633881 -2.4666 2.45 0.562 2 4 107.22 1 3 21 0 InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15-/m1/s1 PADQINQHPQKXNL-HUUCEWRRSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O)O NPC104619 n.a. (E,6R,8S)-1-chlorotridec-1-ene-6,8-diol 102369027 UNPD123720 C13H25ClO2 248.1543077 -1.9682 2.56 3.91 2 2 40.46 10 0 16 0 InChI=1S/C13H25ClO2/c1-2-3-5-8-12(15)11-13(16)9-6-4-7-10-14/h7,10,12-13,15-16H,2-6,8-9,11H2,1H3/b10-7+/t12-,13+/m0/s1 DOJFCHNSBVYWMU-APIKWLIHSA-N CCCCC[C@@H](C[C@@H](CCC/C=C/Cl)O)O NPC10462 n.a. UNPD163393 C15H24 204.1878008 1.4779 3.11 6.473 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11,13H,3,5-9H2,1-2,4H3/t13-,15-/m1/s1 MBANDXQCQFFUAJ-UKRRQHHQSA-N CC([C@@H]1CC[C@@]2(C(=C1)C(=C)CCC2)C)C NPC104631 n.a. 3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one 79036 C10H14O 150.1044651 1.8709 2.45 1.536 1 0 17.07 1 1 11 0 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3 SEZLYIWMVRUIKT-UHFFFAOYSA-N CC1=CC(=O)C(CC1)C(=C)C NPC104652 n.a. (3aS,5aR,6R,9S,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,9,9a,9b-octahydrobenzo[g][1]benzofuran-2,8-dione 101245659 32338 C15H20O4 264.1361591 0.1753 2.67 0.652 4 1 63.6 0 3 19 0 InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h8-9,11-13,17H,1,4-6H2,2-3H3/t8-,9+,11-,12?,13+,15+/m1/s1 CDBASCXKUBOQGK-DYTVFZPVSA-N O=C1C[C@@H](O)[C@]2(C([C@@H]1C)[C@H]1OC(=O)C(=C)[C@@H]1CC2)C NPC104653 n.a. 4-cyclopropylbutanoic acid 19758456 C7H12O2 128.0837296 -0.0323 2.01 2.048 2 1 37.3 4 1 9 0 InChI=1S/C7H12O2/c8-7(9)3-1-2-6-4-5-6/h6H,1-5H2,(H,8,9) QTFPLPYKIHFSLC-UHFFFAOYSA-N OC(=O)CCCC1CC1 NPC104664 n.a. [(3aR,4R,6Z,10E,11aR)-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate 5281492 ZINC000004098164 16267 C17H22O5 306.1467238 1.0508 2.78 1.137 5 1 72.83 3 2 22 0 InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)8-14(19)16-11(2)17(20)22-15(16)7-10/h6-7,14-16,19H,2,4-5,8-9H2,1,3H3/b10-7+,13-6-/t14-,15-,16-/m1/s1 XFJQSSRNKXJHCG-KZTFHYRBSA-N CC(=O)OC/C/1=C\CC/C(=C/[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/C NPC104668 n.a. UNPD33538 C51H84O24 1080.535254 -6.8695 4.43 -0.083 24 14 375.52 12 10 75 3 InChI=1S/C51H84O24/c1-19-7-10-51(66-18-19)20(2)32-27(75-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43+,44-,45-,46+,47+,48+,49+,50+,51-/m0/s1 OJXYLGQQFXELNY-YGVZALSTSA-N OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@@]3(C[C@@H]2O)C)CC[C@@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@@]2(O3)CC[C@@H](CO2)C)C)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O)O NPC104671 n.a. (5aR,10aS)-1,2,3,5a,6,7,8,10a-octahydrodipyrrolo[1,2-c:1',2'-f]pyrazine-5,10-dione 6542165 ZINC000012410569 C10H14N2O2 194.1055277 -2.7126 2.12 -0.154 4 0 40.62 0 3 14 0 InChI=1S/C10H14N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h7-8H,1-6H2/t7-,8+ BKASXWPLSXFART-OCAPTIKFSA-N O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CCC2 NPC104674 n.a. ZINC000013434338 C15H14O5 274.0841235 0.2373 2.56 1.805 3 0 65.13 3 3 20 0 InChI=1S/C15H14O5/c1-15(2)14(20-15)13(17)9-6-8-4-5-12(16)19-10(8)7-11(9)18-3/h4-7,14H,1-3H3/t14-/m1/s1 VFKJAXDQCDDPCK-CQSZACIVSA-N COc1cc2oc(=O)ccc2cc1C(=O)[C@H]1OC1(C)C NPC104679 n.a. UNPD117115 C30H48O4 472.35526 1.6495 4.32 8.381 4 3 77.76 5 5 34 1 InChI=1S/C30H48O4/c1-18(25(33)34)7-8-21(31)19(2)20-11-13-28(6)23-10-9-22-26(3,4)24(32)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-24,31-32H,8-17H2,1-6H3,(H,33,34)/b18-7+/t19-,20+,21+,22-,23-,24+,27+,28-,29+,30-/m0/s1 WCKMOTWOWWZGCU-KQAAUUFSSA-N O[C@@H]([C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@H](C2(C)C)O)C)C)C/C=C(/C(=O)O)\C NPC104688 n.a. (Z)-non-6-enal 5362720 UNPD195263 29288 C9H16O 140.1201151 -0.2469 2.34 3.485 1 0 17.07 6 0 10 0 InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,9H,2,5-8H2,1H3/b4-3- RTNPCOBSXBGDMO-ARJAWSKDSA-N O=CCCCC/C=C\CC NPC104700 n.a. 1,7-dihydroxy-3,4-dimethoxyxanthen-9-one 5490798 ZINC000014764340 5844 C15H12O6 288.0633881 -1.4421 2.45 0.689 1 2 85.22 2 3 21 0 InChI=1S/C15H12O6/c1-19-11-6-9(17)12-13(18)8-5-7(16)3-4-10(8)21-15(12)14(11)20-2/h3-6,16-17H,1-2H3 NQNPLVZPJSLIIA-UHFFFAOYSA-N COc1c(OC)cc(c2c1oc1ccc(cc1c2=O)O)O NPC104724 n.a. (1R,4S)-4,7-dimethyl-1-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalene 10798255 C15H24 204.1878008 2.2988 3.11 5.643 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-13H,5-8H2,1-4H3/t12-,13+/m0/s1 ULTBCADWJVQRCF-QWHCGFSZSA-N CC1=CC2=C(CC1)[C@@H](C)CC[C@@H]2C(C)C NPC104729 n.a. (Z)-octadec-13-enoic acid 5312441 UNPD160110 C18H34O2 282.2558803 -2.3427 3.22 8.192 2 1 37.3 15 0 20 2 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-6H,2-4,7-17H2,1H3,(H,19,20)/b6-5- BDLLSHRIFPDGQB-WAYWQWQTSA-N CCCC/C=C\CCCCCCCCCCCC(=O)O NPC104738 n.a. (4S,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one 14376452 UNPD193334 C12H20O3 212.1412445 1.7491 2.45 1.431 3 1 46.53 1 1 15 0 InChI=1S/C12H20O3/c1-6-7(2)9-8(3)10(13)12(4,5)11(14)15-9/h6,8-10,13H,1-5H3/b7-6+/t8-,9-,10-/m0/s1 TXJOTIFCEKOXSM-WQPYABEOSA-N C/C=C(/[C@@H]1OC(=O)C([C@H]([C@H]1C)O)(C)C)\C NPC104743 n.a. UNPD117639 C15H20O4 264.1361591 0.7618 2.67 1.8 4 1 55.76 2 3 19 0 InChI=1S/C15H20O4/c1-9-4-5-11(10(2)13(16)17)8-12-15(9)7-6-14(3,18-12)19-15/h6-7,9,11-12H,2,4-5,8H2,1,3H3,(H,16,17)/t9-,11+,12-,14+,15+/m0/s1 OIJMJIIQRTXRKC-PISGWYDKSA-N OC(=O)C(=C)[C@@H]1CC[C@@H]([C@@]23[C@H](C1)O[C@@](O3)(C)C=C2)C NPC104755 n.a. 92211489 UNPD112959 C18H21NO5 331.1419728 -1.1714 2.78 0.034 3 1 60.39 2 5 24 0 InChI=1S/C18H21NO5/c1-21-10-3-4-18-12-6-13-17(24-9-23-13)16(22-2)11(12)7-19(8-15(18)20)14(18)5-10/h3-4,6,10,14-15,20H,5,7-9H2,1-2H3/t10-,14-,15-,18+/m0/s1 QAHZAHIPKNLGAS-INKHSBHDSA-N CO[C@H]1C=C[C@@]23[C@H](C1)N(Cc1c3cc3OCOc3c1OC)C[C@@H]2O NPC104772 n.a. 92179515 MOL005898 C15H22 202.1721507 1.8244 3.11 6.583 0 0 0 0 2 15 1 InChI=1S/C15H22/c1-12(2)6-5-7-14-11-8-10(13(14,3)4)9-15(11,12)14/h5,7,10-11H,6,8-9H2,1-4H3/t10-,11-,14-,15-/m0/s1 KRRPIPKRJIIGHL-GVARAGBVSA-N CC1(C)CC=C[C@]23[C@@]41C[C@H](C[C@@H]24)C3(C)C NPC104775 n.a. (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 101218682 32337 C27H44O7 480.3087037 -1.1982 3.66 1.049 7 6 138.45 5 4 34 1 InChI=1S/C27H44O7/c1-23(2,32)22(31)8-10-26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-9-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26+,27+/m0/s1 VUBCOFCCIFBERZ-SASGHFKCSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@](CCC(C(O)(C)C)O)(O)C)C NPC104788 n.a. hydron;1-methyl-2,9-dihydropyrido[3,4-b]indol-7-one;chloride 74764758 C12H10N2O.ClH 198.0793129 -0.8687 2.45 2.112 3 2 44.89 0 3 15 0 InChI=1S/C12H10N2O.ClH/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;/h2-6,13-14H,1H3;1H RBOUBJPHXSVUTH-UHFFFAOYSA-N O=c1ccc2c(c1)[nH]c1c2cc[nH]c1C.Cl NPC104809 n.a. 10995951 UNPD44173 2205 C37H58O10 662.4029981 -1.1892 4.43 5.934 10 4 144.14 5 8 47 1 InChI=1S/C37H58O10/c1-20(38)45-22-16-32(6)24-9-8-23-30(2,3)25(46-29-27(41)26(40)21(39)17-43-29)10-11-34(23)18-35(24,34)13-14-36(32)19-44-37(31(4,5)42)15-12-33(7,47-37)28(22)36/h21-29,39-42H,8-19H2,1-7H3/t21-,22+,23+,24+,25+,26+,27-,28-,29+,32+,33+,34-,35+,36+,37+/m1/s1 UFCGPJWMJBSBEB-FPWOVRJGSA-N CC(=O)O[C@H]1C[C@@]2([C@@]3([C@H]1[C@]1(C)CC[C@@](O1)(OC3)C(O)(C)C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C NPC104811 n.a. ethyl tridecanoate 119908 UNPD69281 C15H30O2 242.2245802 -2.5323 2.89 6.607 2 0 26.3 13 0 17 2 InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3 QJYYMNOTJXIOBP-UHFFFAOYSA-N CCCCCCCCCCCCC(=O)OCC NPC104839 n.a. (E)-2-ethylnonacos-2-enal 5317016 ZINC000085504746 30936 C31H60O 448.4644165 -6.2184 4.76 15.582 1 0 17.07 27 0 32 2 InChI=1S/C31H60O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31(4-2)30-32/h29-30H,3-28H2,1-2H3/b31-29+ OGSVWBDEBNOQIG-OWWNRXNESA-N CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C(/C=O)\CC NPC104840 n.a. 8-[(2R,3S)-3-octyloxiran-2-yl]octanoic acid 12235227 UNPD151173 C18H34O3 298.2507949 -4.1526 3.11 6.4 3 1 49.83 15 1 21 2 InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1 IMYZYCNQZDBZBQ-DLBZAZTESA-N CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)O NPC104847 n.a. [(5S,6R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate 11972406 13812 C13H21NO4 255.1470582 -0.3705 2.34 0.583 5 2 70 3 2 18 0 InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8?,9-,10?,11+,12?/m0/s1 YZFJTFVPCWEPND-VDWITIIISA-N C/C=C(/C(=O)OC1CC2C([C@@H]([C@H](C1)N2C)O)O)\C NPC104863 n.a. UNPD220112 C37H44O13 696.2781915 -1.5343 4.1 6.191 13 3 184.35 10 6 50 2 InChI=1S/C37H44O13/c1-19(38)46-25-17-24-34(3,4)30(41)28(47-20(2)39)31(49-33(43)22-15-11-8-12-16-22)35(24,5)29-27(48-32(42)21-13-9-7-10-14-21)26-23(40)18-45-36(26,6)50-37(25,29)44/h7-16,23-31,40-41,44H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28+,29-,30-,31+,35+,36-,37-/m1/s1 GXKFNMIKBKSMLQ-UFDUEGIDSA-N CC(=O)O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(C)[C@H]3[C@H](OC(=O)c4ccccc4)[C@@H]4[C@H](O)CO[C@@]4(O[C@]3(O)[C@@H](C[C@H]2C([C@@H]1O)(C)C)OC(=O)C)C NPC104882 n.a. (9S,11bS)-7,11-dihydroxy-3,4,9,11b-tetramethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one 442547 ZINC000004098464 32175 C20H22O4 326.1518092 0.6479 3.22 2.147 1 2 66.76 0 4 24 0 InChI=1S/C20H22O4/c1-9-5-6-20(4)13(11(9)3)8-14(21)15-16(20)18(23)19-12(17(15)22)7-10(2)24-19/h8,10,22-23H,5-7H2,1-4H3/t10-,20-/m0/s1 IQGPVLVWUUPQMQ-FVINQWEUSA-N C[C@H]1Cc2c(O1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CCC(=C2C)C NPC104885 n.a. 2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-olate 54758660 7801 C15H10O6 285.039913 -2.6747 2.45 2.344 2 3 110.05 1 3 21 0 InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H/p-1 XHEFDIBZLJXQHF-UHFFFAOYSA-M [O-]c1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O NPC104892 n.a. 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 44257698 C26H28O14 564.1479056 -5.8452 2.78 -2.34 10 10 247.06 4 5 40 1 InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13?,17+,18-,21+,22?,23?,25+,26+/m1/s1 MMDUKUSNQNWVET-ISRRCNJUSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@H]([C@@H](C2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O NPC104893 n.a. 6-[(1R,2S)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-7-methoxychromen-2-one 51534031 ZINC000014589889 C16H20O6 308.1259884 -0.2609 2.56 1.083 4 2 85.22 5 2 22 0 InChI=1S/C16H20O6/c1-16(2,19)15(18)14(21-4)10-7-9-5-6-13(17)22-11(9)8-12(10)20-3/h5-8,14-15,18-19H,1-4H3/t14-,15+/m1/s1 GIRZZQJILPTTEK-CABCVRRESA-N COc1cc2oc(=O)ccc2cc1[C@H]([C@@H](C(O)(C)C)O)OC NPC104895 n.a. [(1R,4R)-4-methyl-1-propan-2-yl-4-bicyclo[3.1.0]hexanyl] acetate 6430763 C12H20O2 196.1463299 0.8814 2.56 3.496 2 0 26.3 3 2 14 0 InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12-/m1/s1 MYCFGFMJUUNKBN-PQDIPPBSSA-N CC(=O)O[C@]1(C)CC[C@]2(C1C2)C(C)C NPC104942 n.a. UNPD12021 C19H28O8 384.1784179 -0.8948 2.67 0.242 8 3 125.82 3 4 27 0 InChI=1S/C19H28O8/c1-8(2)14(20)25-10-6-17(5,23)19-11(27-19)7-16(4,22)18(19,24)13-12(10)9(3)15(21)26-13/h8-13,22-24H,6-7H2,1-5H3/t9-,10-,11-,12+,13-,16-,17+,18+,19+/m0/s1 OCMWZBCBPJGXPK-HFDQNHLESA-N O=C(C(C)C)O[C@H]1C[C@@](C)(O)[C@]23[C@]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)(O)[C@@](C[C@@H]3O2)(C)O NPC104943 n.a. hex-3-ene-2,5-diol 246990 C6H12O2 116.0837296 -0.451 1.9 0.444 2 2 40.46 2 0 8 0 InChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h3-8H,1-2H3 AQSWYJHDAKIVIM-UHFFFAOYSA-N CC(C=CC(O)C)O NPC104949 n.a. 16667701 C32H44N2O8 584.3097664 -2.6202 3.88 3.018 10 3 130.28 8 7 42 0 InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22?,23?,24?,25?,26?,27+,29-,30+,31+,32?/m1/s1 NWBWCXBPKTTZNQ-JHRWRYKUSA-N CCN1C[C@@]2(CCC([C@]34C1[C@H](CC23)[C@@]1(O)CC([C@H]2CC4C1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C NPC10495 n.a. UNPD102842 C21H24O6 372.1572885 -0.7833 3.11 2.292 4 1 74.22 5 4 27 0 InChI=1S/C21H24O6/c1-5-8-20-10-16(24-3)18(22)21(25-4,19(20)23)17(12(20)2)13-6-7-14-15(9-13)27-11-26-14/h5-7,9-10,12,17,19,23H,1,8,11H2,2-4H3/t12-,17+,19+,20-,21+/m0/s1 RTLORDLGFCTXOX-ADLWORSVSA-N C=CC[C@]12C=C(OC)C(=O)[C@@]([C@@H]2O)([C@H]([C@@H]1C)c1ccc2c(c1)OCO2)OC NPC1050 n.a. (2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanal 102288 C6H12O6 180.0633881 -2.7906 1.46 -3.325 6 5 118.22 5 0 12 0 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 GZCGUPFRVQAUEE-BGPJRJDNSA-N OC[C@H]([C@H]([C@H]([C@H](C=O)O)O)O)O NPC105004 n.a. 8-(2-hydroxy-5-prop-2-enylphenyl)-6-prop-2-enylchromen-2-one 24796112 UNPD88865 C21H18O3 318.1255944 1.8671 3.44 6.108 1 1 46.53 5 3 24 1 InChI=1S/C21H18O3/c1-3-5-14-7-9-19(22)17(12-14)18-13-15(6-4-2)11-16-8-10-20(23)24-21(16)18/h3-4,7-13,22H,1-2,5-6H2 ZVUXKRKDLKXWJI-UHFFFAOYSA-N C=CCc1ccc(c(c1)c1cc(CC=C)cc2c1oc(=O)cc2)O NPC105032 n.a. UNPD20036 C15H24 204.1878008 1.7182 3.11 6.19 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14-,15-/m1/s1 YOVSPTNQHMDJAG-RBSFLKMASA-N C=C1CCC[C@]2([C@@H]1C[C@@H](CC2)C(=C)C)C NPC105033 n.a. 2-(cyclopenten-1-yl)furan 584283 33836 C9H10O 134.0731649 0.1481 2.34 2.27 0 0 13.14 1 2 10 0 InChI=1S/C9H10O/c1-2-5-8(4-1)9-6-3-7-10-9/h3-4,6-7H,1-2,5H2 LDQSHVHRBJJNDT-UHFFFAOYSA-N C1CC=C(C1)c1ccco1 NPC105036 n.a. (9Z,11Z,13E)-octadeca-9,11,13-trienoic acid 5322021 ZINC000017104592 C18H30O2 278.2245802 -0.2551 3.22 7.304 2 1 37.3 13 0 20 2 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7-,10-9- CUXYLFPMQMFGPL-UICLQWDOSA-N CCCC/C=C/C=C\C=C/CCCCCCCC(=O)O NPC105053 n.a. UNPD91807 C38H60O10 676.4186481 -0.2399 4.54 6.428 10 3 133.14 5 8 48 1 InChI=1S/C38H60O10/c1-19-26-21(47-38(43-9)29(19)48-33(5,6)31(38)42)16-35(8)24-11-10-23-32(3,4)25(12-13-36(23)18-37(24,36)15-14-34(26,35)7)46-30-28(41)27(40)22(17-44-30)45-20(2)39/h19,21-31,40-42H,10-18H2,1-9H3/t19-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31+,34+,35-,36+,37-,38-/m0/s1 OVVRMDFFKJNAAO-AJFHBVBFSA-N CO[C@]12O[C@H]3C[C@@]4([C@]([C@H]3[C@@H]([C@H]1OC([C@H]2O)(C)C)C)(C)CC[C@@]12[C@H]4CC[C@@H]3[C@]2(C1)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)C)C NPC105071 n.a. [(1R,2aR,3S,4aR,5R,6S,7R,8R,8aR)-3,6-dibromo-7-hydroxy-2a,4a,5,8-tetramethyl-1,2,3,4,5,6,7,8-octahydrocyclobuta[i]inden-1-yl] acetate 23427812 UNPD44141 C17H26Br2O3 436.0248689 1.6007 2.78 4.625 3 1 46.53 2 3 22 0 InChI=1S/C17H26Br2O3/c1-8-13(19)14(21)9(2)17-12(22-10(3)20)7-16(17,5)11(18)6-15(8,17)4/h8-9,11-14,21H,6-7H2,1-5H3/t8-,9-,11-,12+,13-,14+,15+,16-,17+/m0/s1 CPUNTNRXTYQTGZ-NNHVWMDKSA-N CC(=O)O[C@@H]1C[C@@]2([C@@]31[C@@H](C)[C@@H](O)[C@H]([C@@H]([C@@]3(C)C[C@@H]2Br)C)Br)C NPC105094 n.a. (2-pentadecyl-1,3-dioxolan-4-yl)methyl hexadecanoate 631084 42172 C35H68O4 552.5117607 -7.9329 4.87 15.69 4 0 44.76 31 1 39 2 InChI=1S/C35H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)37-31-33-32-38-35(39-33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35H,3-32H2,1-2H3 AVXDNDYYTSRSJJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCC1COC(O1)CCCCCCCCCCCCCCC NPC1051 n.a. MOL006052 C30H48O8 536.3349185 -0.3996 3.88 6.773 8 6 155.52 3 5 38 2 InChI=1S/C30H48O8/c1-25(2)10-11-29(23(35)36)17(12-25)16-6-7-19-26(3)13-18(32)22(34)30(15-31,24(37)38)20(26)8-9-27(19,4)28(16,5)14-21(29)33/h16-22,31-34H,6-15H2,1-5H3,(H,35,36)(H,37,38)/t16-,17-,18-,19+,20-,21-,22-,26+,27+,28+,29+,30+/m0/s1 UDOSUOYRHOMPBH-XYSZSDITSA-N OC[C@]1(C(=O)O)[C@@H](O)[C@@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)C[C@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C NPC105107 n.a. UNPD93296 C18H38 254.2973512 -2.7088 3.44 10.521 0 0 0 14 0 18 2 InChI=1S/C18H38/c1-4-6-8-10-11-13-15-17-18(3)16-14-12-9-7-5-2/h18H,4-17H2,1-3H3/t18-/m1/s1 AFKUSTCGONJZHE-GOSISDBHSA-N CCCCCCCCC[C@@H](CCCCCCC)C NPC105115 n.a. UNPD128619 C22H22O11 462.1162115 -3.2243 2.67 -0.186 5 5 164.37 5 4 33 0 InChI=1S/C22H22O11/c1-29-16-3-9(4-17(30-2)20(16)27)14-7-12(24)18-11(23)5-10(6-15(18)33-14)32-22-21(28)19(26)13(25)8-31-22/h3-7,13,19,21-23,25-28H,8H2,1-2H3/t13-,19-,21-,22-/m0/s1 MJMGQZTXKNKYCG-ZQUBBXCKSA-N COc1cc(cc(c1O)OC)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O NPC105171 n.a. 3,5,5-trimethyl-4-methylidenecyclohex-2-en-1-one 641351 C10H14O 150.1044651 2.0046 2.45 2.107 1 0 17.07 0 1 11 0 InChI=1S/C10H14O/c1-7-5-9(11)6-10(3,4)8(7)2/h5H,2,6H2,1,3-4H3 MCGQFKNFKWPWAA-UHFFFAOYSA-N O=C1C=C(C)C(=C)C(C1)(C)C NPC105178 n.a. 2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol 5319490 14082 C21H28O7 392.1835032 -1.9432 3 1.264 2 4 108.61 10 2 28 0 InChI=1S/C21H28O7/c1-26-18-8-13(4-5-17(18)24)6-15(11-22)16(12-23)7-14-9-19(27-2)21(25)20(10-14)28-3/h4-5,8-10,15-16,22-25H,6-7,11-12H2,1-3H3 AMVHSCBIZLVSPF-UHFFFAOYSA-N OCC(C(Cc1ccc(c(c1)OC)O)CO)Cc1cc(OC)c(c(c1)OC)O NPC10519 n.a. 2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 5318902 ZINC000085510867 C27H30O13 562.168641 -3.9988 3 0.647 10 6 193.83 7 5 40 1 InChI=1S/C27H30O13/c1-35-13-4-2-12(3-5-13)18-9-16(28)15-7-6-14(8-19(15)39-18)38-27-25(34)23(32)22(31)20(40-27)11-37-26-24(33)21(30)17(29)10-36-26/h2-9,17,20-27,29-34H,10-11H2,1H3/t17-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1 VBKYJCSLRMZJOH-MAHFOSOTSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC105209 n.a. 1,2-dimethoxy-4-prop-1-enylbenzene 7128 UNPD215898 28081 C11H14O2 178.0993797 0.8037 2.45 3.324 0 0 18.46 3 1 13 0 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3 NNWHUJCUHAELCL-UHFFFAOYSA-N CC=Cc1ccc(c(c1)OC)OC NPC105218 n.a. (6-methyl-3-propan-2-ylcyclohex-2-en-1-yl) acetate 91748679 C12H20O2 196.1463299 1.1649 2.56 3.146 2 0 26.3 3 1 14 0 InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h7-9,12H,5-6H2,1-4H3 KLARWHVVPTTYEW-UHFFFAOYSA-N CC(=O)OC1C=C(CCC1C)C(C)C NPC105220 n.a. 1-methyl-4-(1,2,2-trimethylcyclopentyl)cyclohexa-1,4-diene 14830706 4374 C15H24 204.1878008 2.852 3.11 6.176 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,9H,5,7-8,10-11H2,1-4H3 MDJJOJZGNNCGHU-UHFFFAOYSA-N CC1=CCC(=CC1)C1(C)CCCC1(C)C NPC105222 n.a. 10697375 UNPD126957 C30H37NO7 523.2570025 1.4798 3.88 4.897 8 0 108.86 7 4 38 0 InChI=1S/C30H37NO7/c1-16-10-11-22-23(29(22,6)7)13-17(2)27(34)30(38-20(5)33)14-18(3)26(24(30)25(16)36-19(4)32)37-28(35)21-9-8-12-31-15-21/h8-9,12-13,15,18,22-26H,1,10-11,14H2,2-7H3/b17-13+/t18-,22-,23+,24-,25-,26-,30+/m0/s1 PJHBZROILRCFRB-RBZGWYANSA-N CC(=O)O[C@H]1C(=C)CC[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]1[C@@H](OC(=O)c1cccnc1)[C@H](C2)C)OC(=O)C)\C NPC105224 n.a. UNPD100608 C19H30O3 306.2194948 -0.9416 3.22 3.257 3 2 57.53 0 4 22 0 InChI=1S/C19H30O3/c1-18-6-3-4-13(18)12-9-15(21)14-8-11(20)5-7-19(14,2)17(12)16(22)10-18/h12-17,21-22H,3-10H2,1-2H3/t12-,13-,14+,15+,16-,17+,18-,19-/m0/s1 NRRGYVQICKWYRF-NGWHVPJMSA-N O=C1CC[C@]2([C@H](C1)[C@H](O)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CCC2)C)C NPC105227 n.a. UNPD69421 C16H27NO5 313.188923 -1.9279 2.56 -0.263 6 3 90.23 7 2 22 0 InChI=1S/C16H27NO5/c1-4-10(2)16(21,11(3)18)15(20)22-9-12-5-7-17-8-6-13(19)14(12)17/h5,10-11,13-14,18-19,21H,4,6-9H2,1-3H3/t10-,11-,13+,14+,16-/m0/s1 JEACDFMOGUTDGW-LQLLHXFESA-N CC[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)([C@@H](O)C)O)C NPC105238 n.a. 1-(2,4,5-trimethoxyphenyl)propan-1-one 700861 ZINC000000081248 11191 C12H16O4 224.104859 -0.3331 2.34 1.219 1 0 44.76 5 1 16 0 InChI=1S/C12H16O4/c1-5-9(13)8-6-11(15-3)12(16-4)7-10(8)14-2/h6-7H,5H2,1-4H3 KUQHFNICKXWOBZ-UHFFFAOYSA-N COc1cc(C(=O)CC)c(cc1OC)OC NPC105243 n.a. 5317769 8854 C31H44O6 512.3137891 1.0882 4.21 4.546 6 1 89.9 2 6 37 0 InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3 MKDSBDQLSLPNOQ-UHFFFAOYSA-N COC(=O)C12CCC3(C(C1=CC(=O)C1C2(C)CCC2C1(C)CCC(C2(C)C)O)CC1(CC3OC1=O)C)C NPC105255 n.a. (3S,5S,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 10693900 C28H47NO2 429.3606797 0.4213 4.21 6.496 3 1 40.54 2 5 31 1 InChI=1S/C28H47NO2/c1-17-6-9-25(29(5)16-17)18(2)21-7-8-22-20-15-26(31)24-14-19(30)10-12-28(24,4)23(20)11-13-27(21,22)3/h17-25,30H,6-16H2,1-5H3/t17-,18-,19-,20-,21+,22-,23-,24+,25+,27+,28+/m0/s1 HEOBUSMYCWXIQQ-NGLBEBEOSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]1CC[C@@H](CN1C)C)C)C)C NPC105258 n.a. UNPD211926 C17H16O4 284.104859 -0.2331 2.89 4.879 1 2 66.76 4 2 21 0 InChI=1S/C17H16O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3 JOWOJLYSOUYSCI-UHFFFAOYSA-N COc1cc(O)c(c(c1C)O)C(=O)C=Cc1ccccc1 NPC105267 n.a. (E)-hexadec-3-enoic acid 5312418 UNPD43650 C16H30O2 254.2245802 -2.3103 3 7.243 2 1 37.3 13 0 18 2 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h13-14H,2-12,15H2,1H3,(H,17,18)/b14-13+ PCBKWKNYISJGPJ-BUHFOSPRSA-N CCCCCCCCCCCC/C=C/CC(=O)O NPC105316 n.a. UNPD140514 C31H44O10 576.2934476 -0.8076 3.77 3.491 9 3 140.98 7 4 41 0 InChI=1S/C31H44O10/c1-18(10-11-23(37-6)20-8-7-9-21(33)12-20)28-19(2)24-15-31(41-28)29(3,4)17-30(5,36)25(40-31)14-27(35)38-22(16-32)13-26(34)39-24/h7-9,12,14,18-19,22-24,28,32-33,36H,10-11,13,15-17H2,1-6H3/b25-14-/t18-,19-,22+,23-,24-,28+,30-,31+/m0/s1 YHHCTNRVZNNSHN-NWFQGQPMSA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)/C=C(\O2)/[C@@](CC3(C)C)(C)O)CO)C NPC105317 n.a. 5,6-dimethoxy-2-(2,3,6-trimethoxyphenyl)-1H-quinolin-4-one 11132423 UNPD17649 C20H21NO6 371.1368874 -1.0289 2.89 1.967 2 1 75.25 6 3 27 0 InChI=1S/C20H21NO6/c1-23-14-8-9-16(25-3)20(27-5)18(14)12-10-13(22)17-11(21-12)6-7-15(24-2)19(17)26-4/h6-10H,1-5H3,(H,21,22) DRMUWMGSSNYPKK-UHFFFAOYSA-N COc1ccc(c(c1c1cc(=O)c2c([nH]1)ccc(c2OC)OC)OC)OC NPC105334 n.a. (2S,3R,3aS,4'S,5'R,6S,7aR)-3,4'-dihydroxy-3-(hydroxymethyl)-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3a,4,5,6,7,7a-hexahydro-1-benzofuran-2,2'-oxane]-6-carboxylic acid 11049298 17193 C21H34O13 494.1999411 -4.7451 2.34 -3.165 13 8 215.83 6 4 34 2 InChI=1S/C21H34O13/c22-5-14-15(25)16(26)17(27)19(33-14)31-6-10-7-32-21(4-12(10)24)20(30,8-23)11-2-1-9(18(28)29)3-13(11)34-21/h9-17,19,22-27,30H,1-8H2,(H,28,29)/t9-,10+,11-,12-,13+,14+,15+,16-,17+,19+,20-,21-/m0/s1 MKVQPLIMYJILBG-NBSHRHPWSA-N OC[C@H]1O[C@@H](OC[C@@H]2CO[C@@]3(C[C@@H]2O)O[C@H]2[C@@H]([C@@]3(O)CO)CC[C@@H](C2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC105339 n.a. 3-[(3S,5R,10S,13R,14S)-14-hydroxy-3-[(2S,3R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyl-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 23304703 15998 C36H56O13 696.3720919 -2.6178 3.99 1.833 13 6 193.83 7 7 49 2 InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21?,22?,23?,24-,26+,27-,28-,29-,30-,31-,32+,33-,34+,35-,36+/m1/s1 NBMKMJSSZYZNRL-LZLDEQLBSA-N CO[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)CCC3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C NPC105341 n.a. 2-(6-carboxy-2,3,4-trihydroxyphenyl)-3,4,5-trihydroxybenzoic acid 10315050 MOL006179 C14H10O10 338.0273965 -3.2414 1.9 -0.828 4 8 195.98 3 2 24 1 InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24) MFTSECOLKFLUSD-UHFFFAOYSA-N OC(=O)c1cc(O)c(c(c1c1c(cc(c(c1O)O)O)C(=O)O)O)O NPC105343 n.a. ZINC000014588713 C16H22O4 278.1518092 1.5587 2.78 3.348 3 1 55.76 6 1 20 0 InChI=1S/C16H22O4/c1-6-12(3)15(18)20-10-16(4,19-5)13-8-7-11(2)9-14(13)17/h6-9,17H,10H2,1-5H3/b12-6-/t16-/m1/s1 DLYGIKVZDGBGDN-NCALTVRCSA-N C/C=C(\C(=O)OC[C@](c1ccc(cc1O)C)(OC)C)/C NPC105346 n.a. [(E)-[5-methylsulfonyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] sulfate 9548639 UNPD94123 C12H23NO11S3 452.0354985 -3.4672 1.13 -2.124 10 4 245.14 10 1 27 0 InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/b13-8+/t7-,9-,10+,11-,12+/m1/s1 WJMGSLJQEIYHOF-KALKGZTMSA-M OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCCS(=O)(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC105354 n.a. 11324617 UNPD48711 C20H30O3 318.2194948 -0.5169 3.33 2.982 3 2 57.53 2 4 23 0 InChI=1S/C20H30O3/c1-17(12-21)7-3-8-18(2)15(17)6-9-19-10-14(4-5-16(18)19)20(23,11-19)13-22/h5,12,14-15,22-23H,3-4,6-11,13H2,1-2H3/t14-,15-,17+,18-,19+,20+/m1/s1 UKSAKNWEBQKXTA-ZPNQOMQUSA-N OC[C@@]1(O)C[C@@]23C[C@H]1CC=C3[C@]1([C@H](CC2)[C@](C)(C=O)CCC1)C NPC105363 n.a. UNPD48090 C13H8N2O5 272.0433214 -1.6207 2.12 1.797 4 4 123.77 1 3 20 0 InChI=1S/C13H8N2O5/c16-10-7(13(19)20)8-9(11(17)12(10)18)15-6-4-2-1-3-5(6)14-8/h1-4,16-18H,(H,19,20) FIPXTPAPLDJRFC-UHFFFAOYSA-N Oc1c(O)c(C(=O)O)c2c(c1O)nc1c(n2)cccc1 NPC105380 n.a. UNPD84042 C32H50O3 482.3759955 3.2176 4.65 9.333 3 0 43.37 2 5 35 1 InChI=1S/C32H50O3/c1-20(33)35-27-15-18-32(8)24(29(27,4)5)13-16-30(6)19-21-9-11-23-28(2,3)26(34)14-17-31(23,7)22(21)10-12-25(30)32/h9,22-25,27H,10-19H2,1-8H3/t22-,23-,24-,25-,27+,30-,31+,32-/m0/s1 JZOOFKWEJIYJQH-MGMGHGEPSA-N CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC(=O)C3(C)C)C1)C)C NPC105400 n.a. [(2S,3R,4R,5R,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-3-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate 71497048 UNPD212754 C35H38O17 730.2108998 -3.5608 3.44 0.386 12 5 227.59 10 7 52 1 InChI=1S/C35H38O17/c1-13-30(51-34-28(40)27(39)26(38)23(10-36)50-34)32(49-14(2)37)29(41)35(48-13)52-31-17-9-21(44-4)20(43-3)8-16(17)24(25-18(31)11-45-33(25)42)15-5-6-19-22(7-15)47-12-46-19/h5-9,13,23,26-30,32,34-36,38-41H,10-12H2,1-4H3/t13-,23-,26-,27+,28-,29-,30-,32-,34+,35+/m1/s1 XWUUYXTZUXKSTF-KXQAPDEZSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2OC(=O)C)O)Oc2c3COC(=O)c3c(c3c2cc(OC)c(c3)OC)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O NPC105416 n.a. 6443005 15602 C39H46O10 674.3090977 -0.1011 4.65 6.304 9 1 130.73 9 7 49 1 InChI=1S/C39H46O10/c1-21-26(25-14-15-44-19-25)16-27-33(21)39(6)28(17-32(43)48-27)38(5)30(47-23(3)41)18-29(46-22(2)40)37(4)20-45-34(35(37)38)36(39)49-31(42)13-12-24-10-8-7-9-11-24/h7-15,19,26-30,32,34-36,43H,16-18,20H2,1-6H3/b13-12+ YVGHEOPJZLXYKH-OUKQBFOZSA-N O=C(OC1C2OCC3(C2C(C2C1(C)C1=C(C)C(CC1OC(C2)O)c1cocc1)(C)C(CC3OC(=O)C)OC(=O)C)C)/C=C/c1ccccc1 NPC10542 n.a. 102417826 32422 C31H34O13 614.1999411 -3.2629 3.44 2.347 12 4 187.51 11 5 44 2 InChI=1S/C31H34O13/c1-29-13-20(33)19-12-31(29,30(19,28(39-2)44-29)15-41-26(38)17-8-10-18(32)11-9-17)43-27-24(36)23(35)22(34)21(42-27)14-40-25(37)16-6-4-3-5-7-16/h3-11,19,21-24,27-28,32,34-36H,12-15H2,1-2H3/t19?,21-,22-,23+,24-,27+,28?,29?,30?,31?/m1/s1 PBDROKLULCIDPL-OARMZRQXSA-N COC1OC2(C3(C1(COC(=O)c1ccc(cc1)O)C(C3)C(=O)C2)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O)C NPC105451 n.a. 2-[(1R)-cyclohex-3-en-1-yl]-2-oxoacetic acid 19489 UNPD43194 C8H10O3 154.0629942 0.3931 2.01 0.971 3 1 54.37 2 1 11 0 InChI=1S/C8H10O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-2,6H,3-5H2,(H,10,11)/t6-/m0/s1 XJVDGWZMESEVTD-LURJTMIESA-N OC(=O)C(=O)[C@@H]1CCC=CC1 NPC105472 n.a. UNPD224191 C31H52O 440.4018163 1.7457 4.76 11.767 1 1 20.23 7 4 32 1 InChI=1S/C31H52O/c1-7-22(8-2)23(9-3)11-10-21(4)27-14-15-28-26-13-12-24-20-25(32)16-18-30(24,5)29(26)17-19-31(27,28)6/h7,12,21,23,25-29,32H,8-11,13-20H2,1-6H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1 DANGZJDIWRRJHM-LBKBYZTLSA-N CCC(=CC)[C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)CC NPC105477 n.a. 7-methoxy-6-[(4S,5S)-1-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-4-yl]chromen-2-one 322884 14831 C15H12O6 288.0633881 0.0268 2.45 1.12 4 0 74.36 2 4 21 0 InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15?/m0/s1 VIORQNDMAWQQCV-QNIGDANOSA-N COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)C2([C@H]1O2)C NPC105501 n.a. methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 12343877 ZINC000013549918 C10H10O3 178.0629942 -0.088 2.23 2.207 2 1 46.53 3 1 13 0 InChI=1S/C10H10O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4- NITWSHWHQAQBAW-DAXSKMNVSA-N COC(=O)/C=C\c1ccc(cc1)O NPC105504 n.a. UNPD69185 C29H46N2O2 454.3559287 1.3688 4.21 5.279 4 1 41.57 5 5 33 1 InChI=1S/C29H46N2O2/c1-18(2)7-12-27(32)33-26-16-25-22(9-8-20-15-21(30-5)13-14-28(20,25)4)24-11-10-23-19(3)31(6)17-29(23,24)26/h7-8,19,21-26,30H,9-17H2,1-6H3/t19-,21+,22+,23-,24+,25-,26-,28+,29-/m1/s1 BJEAHAPLWWPUQZ-JZSDVMQQSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@H]2C[C@@H](OC(=O)CC=C(C)C)[C@]24[C@H]3CC[C@@H]4[C@H](N(C2)C)C)C1)C NPC105509 n.a. 1,1,4,7-tetramethyl-1a,2,3,4,5,6,7,7b-octahydrocyclopropa[e]azulene 530426 33236 C15H24 204.1878008 2.051 3.11 5.835 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9-10,12,14H,5-8H2,1-4H3 NUQDPKOFUKFKFD-UHFFFAOYSA-N CC1CCC2C(C3=C1CCC3C)C2(C)C NPC105518 n.a. (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 11519131 ZINC000044417146 C26H40O10 512.2621475 -2.075 3.22 1.376 10 6 166.14 6 4 36 1 InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(29)11-34-23(14)33)9-8-19(26(18,3)12-28)36-24-22(32)21(31)20(30)17(10-27)35-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24+,25+,26+/m1/s1 ZWUABKNXVCUVCG-HHPBHMTBSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H]([C@]2(C)CO)CCC(=C)[C@H]3C/C=C/2\[C@H](O)COC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC105534 n.a. UNPD150884 C23H30O11 482.1788118 -1.0066 2.78 0.592 11 3 165.89 7 4 34 1 InChI=1S/C23H30O11/c1-9(2)11-6-12-22-8-32-23(20(30)31-5,17(22)15(19(29)34-12)33-10(3)24)18(28)14(27)16(22)21(11,4)7-13(25)26/h11-12,14-18,27-28H,1,6-8H2,2-5H3,(H,25,26)/t11-,12+,14+,15+,16+,17-,18-,21-,22+,23+/m0/s1 SIBQZDWSQUHXLT-NTCRUGITSA-N COC(=O)[C@]12OC[C@]34[C@@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4C[C@H]([C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)O)C(=C)C NPC105539 n.a. UNPD222509 C18H25BrO2 352.1037921 2.1944 3.11 5.225 2 0 26.3 6 1 21 1 InChI=1S/C18H25BrO2/c1-4-6-7-12-18(21-14(3)20)16-10-8-9-11-17(19)15(5-2)13-16/h1,6-9,15-18H,5,10-13H2,2-3H3/t15-,16-,17-,18+/m0/s1 ODYCAZSSUVCHNU-XLAORIBOSA-N C#CC=CC[C@H]([C@H]1CC=CC[C@@H]([C@H](C1)CC)Br)OC(=O)C NPC105542 n.a. UNPD209950 C16H18O9 354.0950822 -2.1962 2.23 -0.447 7 6 164.75 5 2 25 1 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/t11-,12+,14+,16+/m0/s1 CWVRJTMFETXNAD-KLZCAUPSSA-N O=C(O[C@@H]1C[C@](O)(C[C@@H]([C@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O NPC105544 n.a. ZINC000070451266 C15H24 204.1878008 1.7307 3.11 6.39 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,9-10,12-14H,5-6,8H2,1-4H3/t9-,10-,12+,13-,14+/m0/s1 KDDAGEWDPAMROQ-IKOPJOCTSA-N C[C@H]1CC=C2[C@H]1[C@H]1[C@H](C1(C)C)CC[C@@H]2C NPC105547 n.a. 5-(diaminomethylideneamino)-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]pentanoic acid 11968784 1674 C18H34N4O12 498.2173225 -5.7014 1.68 -5.741 16 12 280.53 12 2 34 3 InChI=1S/C18H34N4O12/c19-17(20)21-3-1-2-7(15(29)30)22-6-18(31)14(28)13(8(24)5-32-18)34-16-12(27)11(26)10(25)9(4-23)33-16/h7-14,16,22-28,31H,1-6H2,(H,29,30)(H4,19,20,21)/t7?,8-,9-,10-,11+,12-,13-,14+,16+,18-/m1/s1 NLEHZOMZLCBMKF-TXHKITKMSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)CO[C@]([C@H]2O)(O)CNC(C(=O)O)CCCNC(=N)N)[C@@H]([C@H]([C@@H]1O)O)O NPC105550 n.a. (1S,4R,5R,6S)-N-(2-methylpropyl)-6-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,5-dipentylcyclohex-2-ene-1-carboxamide 53243800 UNPD99060 C28H50N2O2 446.3872288 -0.5191 4.1 9.22 4 2 65.18 15 1 32 2 InChI=1S/C28H50N2O2/c1-7-9-11-13-23-15-16-26(28(32)30-20-22(5)6)25(24(23)14-12-10-8-2)17-18-27(31)29-19-21(3)4/h15-18,21-26H,7-14,19-20H2,1-6H3,(H,29,31)(H,30,32)/b18-17+/t23-,24-,25+,26+/m1/s1 WPDPJKDSGPYRKL-DHEXJBJSSA-N CCCCC[C@@H]1[C@H](CCCCC)C=C[C@@H]([C@H]1/C=C/C(=NCC(C)C)O)C(=NCC(C)C)O NPC105551 n.a. (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3R,5S,6R,8S,9R,10R,12S,13S,14R,17R)-3,12-dihydroxy-17-[(E,2S)-2-hydroxy-6-methyloct-5-en-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 122173166 MOL011403 C42H72O13 784.4972924 -1.577 4.65 4.005 13 9 218.99 10 6 55 2 InChI=1S/C42H72O13/c1-9-20(2)11-10-14-42(8,51)22-12-15-40(6)24-18-26(36-39(4,5)28(45)13-16-41(36,7)23(24)17-25(44)29(22)40)53-38-35(33(49)31(47)27(19-43)54-38)55-37-34(50)32(48)30(46)21(3)52-37/h11,21-38,43-51H,9-10,12-19H2,1-8H3/b20-11+/t21-,22+,23+,24-,25-,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37-,38+,40+,41+,42-/m0/s1 QOVKKEKBURQILF-LKPKLSGCSA-N CC/C(=C/CC[C@@]([C@@H]1CC[C@]2([C@H]1[C@@H](O)C[C@@H]1[C@@H]2C[C@H]([C@H]2[C@]1(C)CC[C@H](C2(C)C)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)(O)C)/C NPC105557 n.a. (3S)-3-(6-methylhept-5-en-2-yl)-6-methylidenecyclohexene 91746521 C15H24 204.1878008 3.1924 3.11 6.399 0 0 0 4 1 15 1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14?,15-/m0/s1 PHWISBHSBNDZDX-LOACHALJSA-N CC([C@@H]1CCC(=C)C=C1)CCC=C(C)C NPC105559 n.a. UNPD51881 C21H40O4 356.2926598 -2.7403 3.33 6.925 4 1 55.76 19 0 25 2 InChI=1S/C21H40O4/c1-3-5-7-9-10-11-12-14-16-21(23)25-19-20(22)18-24-17-15-13-8-6-4-2/h13,15,20,22H,3-12,14,16-19H2,1-2H3/b15-13-/t20-/m1/s1 AQZFORIMCWMRNP-AFRXXKALSA-N CCCCCCCCCCC(=O)OC[C@@H](COC/C=C\CCCC)O NPC105562 n.a. [(1R)-1-methoxyethyl]benzene 10776403 UNPD187819 C9H12O 136.088815 -0.0509 2.34 3.388 1 0 9.23 2 1 10 0 InChI=1S/C9H12O/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m1/s1 PLKSMSKTENNPEJ-MRVPVSSYSA-N CO[C@@H](c1ccccc1)C NPC10557 n.a. (E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione 9796015 ZINC000033963476 29086 C17H22O4 290.1518092 -1.4217 2.89 3.499 2 1 63.6 9 1 21 0 InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3/b9-7+ JUKHKHMSQCQHEN-VQHVLOKHSA-N CCCCCC(=O)CC(=O)/C=C/c1ccc(c(c1)OC)O NPC105573 n.a. UNPD153781 C35H52O7 584.371304 2.5337 4.54 6.081 7 2 102.29 15 3 42 2 InChI=1S/C35H52O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29,31-33,35,37-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3/b25-10+/t24-,27+,29-,31+,32-,33+,35+/m1/s1 ZOAZAXICYHOXKH-BMZNGIAXSA-N C[C@@H](CO[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C(=C/CCC1=CC[C@H](CC1=O)C(=C)C)/C)CCCC1=CC[C@@H](CC1)C(=C)C NPC105574 n.a. 181168 ZINC000095919025 21232 C37H40N2O6 608.288637 -0.1345 4.65 5.579 2 1 72.86 3 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33(41-3)34-20-27(24)29(38)17-23-8-11-31(40)32(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(42-4)37(43-5)36(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1 KHNITWQNJMUVRC-KYJUHHDHSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2O)cc1)C)C NPC105585 n.a. (1S,5R)-6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde 1201529 UNPD41751 15211 C10H14O 150.1044651 0.6818 2.45 2.803 1 0 17.07 1 1 11 0 InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m0/s1 KMRMUZKLFIEVAO-IUCAKERBSA-N O=CC1=CC[C@H]2C[C@@H]1C2(C)C NPC10559 n.a. (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 448438 ZINC000008221270 C40H56O4 600.4178603 6.87 5.42 8.964 4 2 65.52 10 4 44 1 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 SZCBXWMUOPQSOX-WVJDLNGLSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C NPC105598 n.a. 56840488 UNPD205504 C23H22O6 394.1416384 0.3273 3.33 2.642 1 2 85.22 0 5 29 0 InChI=1S/C23H22O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h5,7,9-10,24-25H,6,8H2,1-4H3 GNAKQPCICCWJIB-UHFFFAOYSA-N Oc1cc2oc3cc4OC(C)(C)C=Cc4c(c3c(=O)c2c2c1OC(C)(C)CC2)O NPC105609 n.a. ZINC000095914541 C31H32O15 644.1741203 -3.591 3.22 -0.614 10 5 201.29 8 7 46 0 InChI=1S/C31H32O15/c1-38-19-6-14-15(7-20(19)39-2)26(16-8-40-28(36)23(16)22(14)13-3-4-18-21(5-13)44-12-43-18)45-30-27(31(37,10-32)11-42-30)46-29-25(35)24(34)17(33)9-41-29/h3-7,17,24-25,27,29-30,32-35,37H,8-12H2,1-2H3/t17-,24+,25+,27-,29-,30-,31+/m0/s1 HBUCXSOGVZJQHH-HMODPNIESA-N OC[C@@]1(O)CO[C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2 NPC105610 n.a. [(3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 45358127 7923 C29H36O15 624.2054205 -4.2978 3 0.227 11 9 245.29 11 4 44 3 InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20?,22+,23-,24-,25-,26-,27+,28-,29-/m1/s1 DTOUWTJYUCZJQD-PBFVCFKESA-N O=C(O[C@H]1C(CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O NPC105611 n.a. 5-[(E)-5-(furan-3-yl)-2-methylpent-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione 6505036 ZINC000085738949 1744 C18H20O5 316.1310737 0.6428 2.89 2.56 4 0 65.74 7 2 23 0 InChI=1S/C18H20O5/c1-12(5-4-6-13-7-8-23-11-13)9-14-10-15(19)17(21-2)18(22-3)16(14)20/h5,7-8,10-11H,4,6,9H2,1-3H3/b12-5+ AROFVSZVAKNDAP-LFYBBSHMSA-N COC1=C(OC)C(=O)C=C(C1=O)C/C(=C/CCc1cocc1)/C NPC105620 n.a. 1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol 11163864 ZINC000014444090 C22H20O4 348.1361591 -0.8517 3.44 4.266 0 3 69.92 3 4 26 0 InChI=1S/C22H20O4/c1-26-21-12-20(25)19(10-13-2-5-15(23)6-3-13)18-8-4-14-11-16(24)7-9-17(14)22(18)21/h2-3,5-7,9,11-12,23-25H,4,8,10H2,1H3 XNPQRYUNKPQOPF-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1CC2)O)Cc1ccc(cc1)O NPC105626 n.a. [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate 638872 ZINC000032297829 C13H19NO3 237.1364935 0.7337 2.45 0.583 4 1 49.77 4 2 17 0 InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-/m1/s1 VYUQPLFRNDQDHW-BTRLNGJCSA-N C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/C NPC10563 n.a. 2-methylhexane 11582 UNPD177160 C7H16 100.1252005 0.3038 2.23 4.262 0 0 0 3 0 7 0 InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3 GXDHCNNESPLIKD-UHFFFAOYSA-N CCCCC(C)C NPC105636 n.a. 5315322 22685 C28H36O6 468.2511889 0.9921 3.88 1.637 6 1 93.2 2 6 34 0 InChI=1S/C28H36O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,22-24,32H,8-12H2,1-5H3/t15-,16?,17?,18?,19?,22?,23?,24?,26+,27-,28?/m0/s1 UEXBVTCXVKSQTD-BWGSVHJFSA-N CC1=C(C)C(=O)OC(C1)[C@H](C1CCC2[C@]1(C)C(=O)CC1C2C2OC2C2([C@]1(C)C(=O)C=CC2)O)C NPC105638 n.a. (2S)-4-[9-[(2R,5S)-5-[(1S,4R)-1,4-dihydroxy-4-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]butyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one 9986398 UNPD163033 C37H66O7 622.4808545 -8.3702 4.76 9.788 7 3 105.45 25 3 44 2 InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(38)35-25-26-36(44-35)33(40)23-22-32(39)34-24-21-30(43-34)19-16-13-10-8-9-12-15-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31-,32-,33+,34-,35+,36+/m0/s1 VZEPVAAWZDUQLP-FYHSANBVSA-N CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O NPC10564 n.a. (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4S,5S)-3,4-diacetyloxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 53483549 UNPD201171 C50H78O18 966.5188157 -1.922 4.98 5.549 18 7 266.66 13 8 68 4 InChI=1S/C50H78O18/c1-24-34(56)35(57)36(58)41(62-24)68-39-37(67-43-40(64-26(3)54)38(63-25(2)53)30(21-51)65-43)29(55)22-61-42(39)66-33-13-14-46(6)31(47(33,7)23-52)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51-52,55-58H,11-23H2,1-9H3,(H,59,60)/t24-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43-,46-,47-,48+,49+,50-/m0/s1 NQZJUEANUWEVDA-QHCSWDGBSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]1[C@@H](O)CO[C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC10565 n.a. 13-ethoxy-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 5317228 7398 C23H23NO5 393.1576228 0.04 3.33 3.639 2 0 49.39 4 5 29 0 InChI=1S/C23H23NO5/c1-5-27-23-20-14(8-9-17(25-3)22(20)26-4)15-7-6-13-10-18-19(29-12-28-18)11-16(13)21(15)24(23)2/h6-11,23H,5,12H2,1-4H3 OXEZOWCIRUNPIN-UHFFFAOYSA-N CCOC1c2c(ccc(c2OC)OC)c2c(N1C)c1cc3OCOc3cc1cc2 NPC105665 n.a. (4S)-4-(4-methylphenyl)pentan-2-one 42077474 UNPD55157 C12H16O 176.1201151 0.5563 2.67 4.745 1 0 17.07 3 1 13 0 InChI=1S/C12H16O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10H,8H2,1-3H3/t10-/m0/s1 QPTHNVGZXBEQOJ-JTQLQIEISA-N CC(=O)C[C@@H](c1ccc(cc1)C)C NPC10568 n.a. (2S)-3-(hydroxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-3-enenitrile 6324886 3190 C11H17NO7 275.1005019 -2.2664 1.79 -2.82 8 5 143.4 5 1 19 0 InChI=1S/C11H17NO7/c1-5(3-13)6(2-12)18-11-10(17)9(16)8(15)7(4-14)19-11/h6-11,13-17H,1,3-4H2/t6-,7-,8+,9+,10-,11-/m1/s1 MQTLCYHUTVTHFO-VFZPANTDSA-N OCC(=C)[C@H](O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)C#N NPC105681 n.a. MOL006200 C18H28O9 388.1733325 -2.5826 2.45 -1.055 9 5 153.75 9 2 27 0 InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/b2-1-/t10-,11+,13-,15-,16+,17+,18+/m1/s1 JFDNMLUPLXZXGV-YEXHOIKSSA-N OC[C@H]1O[C@H](OCC/C=C\C[C@H]2[C@H](CCC2=O)CC(=O)O)[C@H]([C@H]([C@@H]1O)O)O NPC105688 n.a. [(3S,5R,8R,9S,10R,13R,14S,17S)-17-[(2R)-2-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate 11636139 UNPD132244 C46H82O3 682.6263965 -0.5026 6.19 18.272 3 1 46.53 21 4 49 2 InChI=1S/C46H82O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-25-41(47)49-40-30-32-43(6)36-28-33-45(8)39(46(9,48)31-23-24-35(2)3)29-34-44(45,7)37(36)26-27-38(43)42(40,4)5/h36-40,48H,2,10-34H2,1,3-9H3/t36-,37+,38-,39-,40-,43+,44-,45+,46+/m0/s1 IJUSRCSEEQJAIC-RGCNUXDKSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1[C@@H]2CC[C@]2([C@@]1(C)CC[C@@H]2[C@@](CCCC(=C)C)(O)C)C)C NPC105689 n.a. 3,7-dimethylocta-2,6-dienyl formate 7779 UNPD228670 C11H18O2 182.1306798 2.64 2.45 3.028 2 0 26.3 6 0 13 0 InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3 FQMZVFJYMPNUCT-UHFFFAOYSA-N O=COCC=C(CCC=C(C)C)C NPC105691 n.a. UNPD36999 C23H31NO2 353.2354792 0.083 3.66 4.559 3 3 56.25 0 5 26 0 InChI=1S/C23H31NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,14,18,24-26H,9-13H2,1-4H3/t14-,18+,21-,22-,23+/m1/s1 QJRNEHJGTLWRJJ-CYLSZLGPSA-N O[C@H]1CC[C@]2([C@](C1(C)C)(O)CC[C@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C NPC105707 n.a. methyl (2S)-2-[[3-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoate 101667552 C26H35N5O8 545.2485631 -3.0326 2.89 1.535 13 7 209.42 16 2 39 3 InChI=1S/C26H35N5O8/c1-4-17(26(38)39-3)28-21(34)13-19(16-9-6-5-7-10-16)29-24(36)20(14-32)30-25(37)22(15(2)33)31-23(35)18-11-8-12-27-18/h5-12,15,17,19-20,22,27,32-33H,4,13-14H2,1-3H3,(H,28,34)(H,29,36)(H,30,37)(H,31,35)/t15-,17-,19?,20-,22-/m0/s1 BBGCHTRTEYZACR-XITXLXHCSA-N OC[C@@H](C(=NC(c1ccccc1)CC(=N[C@H](C(=O)OC)CC)O)O)N=C([C@H]([C@@H](O)C)NC(=O)c1ccc[nH]1)O NPC105708 n.a. (2S,6S)-2-methyl-6-[(E)-prop-1-enyl]piperidine 11094706 UNPD103492 17376 C9H17N 139.1360995 -0.4266 2.34 2.39 1 1 12.03 1 1 10 0 InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/b5-3+/t8-,9+/m0/s1 CXQRNYIKPJXYLU-AFRAPRFESA-N C/C=C/[C@@H]1CCC[C@@H](N1)C NPC10571 n.a. (2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-trien-1-one 5372142 C15H22O 218.1670653 3.4791 3 4.143 1 0 17.07 0 1 16 0 InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7- GIHNTRQPEMKFKO-RTTFEGKLSA-N C/C/1=C/CC(C)(C)/C=C/C(=O)/C(=C\CC1)/C NPC105730 n.a. UNPD103874 C30H40O8 528.2723182 -0.2707 3.88 3.292 8 3 114.68 4 6 38 0 InChI=1S/C30H40O8/c1-15-24(32)26(35-4)25(33)28(36-15)37-17-9-11-29(2)16(13-17)5-6-18-20-7-8-21(19-14-23(31)38-27(19)34)30(20,3)12-10-22(18)29/h7-8,14-17,24-28,32-34H,5-6,9-13H2,1-4H3/t15-,16-,17+,24+,25-,26+,27-,28+,29+,30+/m1/s1 PAKNXXANXAHILQ-JJODJBOCSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC2=C3CC[C@]3(C2=CC=C3C2=CC(=O)O[C@H]2O)C)C)O[C@@H]([C@@H]1O)C NPC105731 n.a. 2-octadecoxyethyl hexadecanoate 545613 C36H72O3 552.5481462 -8.425 5.09 17.017 3 0 35.53 35 0 39 2 InChI=1S/C36H72O3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-38-34-35-39-36(37)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 ZJELZQKROOYPAX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCOCCOC(=O)CCCCCCCCCCCCCCC NPC105734 n.a. UNPD186438 C29H40O16 644.2316352 -3.8096 2.89 -2.192 16 7 248.2 7 6 45 2 InChI=1S/C29H40O16/c1-9-5-12(43-25-17(34)16(33)15(32)13(7-30)44-25)22(36)27(3)11(9)6-14-28-8-41-29(26(39)40-4,23(37)18(35)20(27)28)21(28)19(24(38)45-14)42-10(2)31/h5,11-23,25,30,32-37H,6-8H2,1-4H3/t11-,12-,13+,14+,15+,16-,17+,18+,19+,20+,21-,22+,23-,25+,27-,28+,29-/m0/s1 IPVONKABOQLBGH-OUWPDDTMSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC105749 n.a. 8-[(1R,2S,3R,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one 14409177 UNPD21462 C28H24O8 488.1471177 -0.6226 3.66 2.874 4 0 105.2 6 5 36 0 InChI=1S/C28H24O8/c1-13(29)21-22(14(2)30)26(24-18(34-4)10-6-16-8-12-20(32)36-28(16)24)25(21)23-17(33-3)9-5-15-7-11-19(31)35-27(15)23/h5-12,21-22,25-26H,1-4H3/t21-,22+,25-,26+ WZTQDHIHDRTWFQ-MNHALERFSA-N COc1ccc2c(c1[C@@H]1[C@@H](C(=O)C)[C@H]([C@@H]1c1c(OC)ccc3c1oc(=O)cc3)C(=O)C)oc(=O)cc2 NPC105751 n.a. UNPD195533 C48H76O19 956.4980802 -3.6953 4.65 0.224 19 11 312.05 9 8 67 2 InChI=1S/C48H76O19/c1-20-29(53)31(55)34(58)40(63-20)66-37-24(18-49)64-39(36(60)33(37)57)62-19-25-30(54)32(56)35(59)41(65-25)67-42(61)48-14-13-46(7)21(22(48)16-43(2,3)28(52)17-48)15-23(50)38-45(6)11-10-27(51)44(4,5)26(45)9-12-47(38,46)8/h15,20,22-27,29-41,49-51,53-60H,9-14,16-19H2,1-8H3/t20-,22+,23-,24-,25-,26-,27+,29-,30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,45+,46-,47-,48+/m0/s1 MGLPJLQSMVLSIC-UQFIOENKSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@]5(C(=C[C@@H]([C@@H]6[C@]5(C)CC[C@@H]5[C@@]6(C)CC[C@H](C5(C)C)O)O)[C@H]4CC(C(=O)C3)(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O NPC105769 n.a. 10417305 22853 C32H44O17 700.2578499 -3.8554 3.11 -1.468 17 7 265.27 9 6 49 2 InChI=1S/C32H44O17/c1-11-12-6-15-31-10-45-32(28(42)44-5,24(31)22(26(41)48-15)49-16(34)8-29(2,3)43)25(40)21(39)23(31)30(12,4)7-13(17(11)35)46-27-20(38)19(37)18(36)14(9-33)47-27/h7,11-12,14-15,18-25,27,33,36-40,43H,6,8-10H2,1-5H3/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,30-,31+,32+/m0/s1 WVPARSYXLBZOEY-AVXPLTBXSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@H](C(=O)O2)OC(=O)CC(O)(C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC105772 n.a. 5,8-dihydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one 15289454 UNPD157836 C17H14O6 314.0790382 -1.5278 2.67 1.642 1 2 85.22 3 3 23 0 InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)13-7-11(18)15-12(19)8-14(22-2)16(20)17(15)23-13/h3-8,19-20H,1-2H3 OVFDXRVXQRNNCT-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2O)OC NPC105784 n.a. (1Z)-1-butylidene-8-hydroxyisochromen-4-one 5315862 UNPD131685 3631 C13H14O3 218.0942943 -1.0401 2.56 2.52 2 1 46.53 2 2 16 0 InChI=1S/C13H14O3/c1-2-3-7-12-13-9(11(15)8-16-12)5-4-6-10(13)14/h4-7,14H,2-3,8H2,1H3/b12-7- MPUFGOPEVKRAGE-GHXNOFRVSA-N CCC/C=C/1\OCC(=O)c2c1c(O)ccc2 NPC105799 n.a. UNPD160479 C82H58O53 1890.184327 -14.7206 4.65 -1.028 26 28 883.43 21 15 135 3 InChI=1S/C82H58O53/c83-28-1-18(2-29(84)49(28)97)69(109)122-16-42-62(127-70(110)19-3-30(85)50(98)31(86)4-19)65(129-71(111)20-5-32(87)51(99)33(88)6-20)67(79(125-42)133-72(112)21-7-34(89)52(100)35(90)8-21)132-78(118)27-13-39(94)55(103)60(108)61(27)124-41-14-25-46(59(107)57(41)105)45-23(11-38(93)54(102)58(45)106)75(115)130-66-63-43(17-123-74(25)114)126-80(134-73(113)22-9-36(91)53(101)37(92)10-22)68(66)131-76(116)24-12-40(95)56(104)64-47(24)48-26(77(117)128-63)15-44(96)81(119,120)82(48,121)135-64/h1-15,42-43,48,62-63,65-68,79-80,83-95,97-108,119-121H,16-17H2/t42-,43-,48+,62-,63-,65+,66+,67-,68-,79+,80+,82-/m1/s1 FAEBOFBIIQJVBA-MDKFKTLQSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@H]4[C@H]([C@@H]3OC(=O)C3=CC(=O)C([C@]5([C@@H]3c3c(C(=O)O4)cc(c(c3O5)O)O)O)(O)O)OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC1058 n.a. MOL007487 C47H80O18 932.5344657 -2.9614 4.65 2.579 18 12 298.14 12 7 65 3 InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1 LLPWNQMSUYAGQI-GJGGZRPVSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O)O NPC105805 n.a. 2-[4-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5-dihydroxy-7-methoxychromen-4-one 100998067 UNPD33309 C34H42O19 754.2320291 -6.1731 3.11 -0.771 15 10 293.21 9 6 53 2 InChI=1S/C34H42O19/c1-11-20(36)24(40)27(43)33(49-11)53-31-21(37)12(2)48-32(29(31)45)47-10-18-22(38)25(41)28(44)34(52-18)50-14-6-4-13(5-7-14)30-26(42)23(39)19-16(35)8-15(46-3)9-17(19)51-30/h4-9,11-12,18,20-22,24-25,27-29,31-38,40-45H,10H2,1-3H3/t11-,12-,18+,20-,21-,22-,24+,25-,27+,28+,29+,31+,32+,33-,34+/m0/s1 JMALHOZLBNCFFO-GPVVNOSQSA-N COc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O NPC105817 n.a. UNPD222262 C15H18O3 246.1255944 0.8951 2.78 2.005 3 0 43.37 2 2 18 0 InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/t9-,13+,14+/m0/s1 RBRPTFMVULVGIC-CUOATXAZSA-N CC(=O)C=CC1=CC[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C NPC10582 n.a. [(3S,4aS)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] 3,4-dihydroxybenzoate 10389067 ZINC000038733772 16669 C27H30O6 450.2042387 1.0839 3.77 5.267 4 3 104.06 4 4 33 1 InChI=1S/C27H30O6/c1-14(2)18-10-15-7-9-21-26(3,4)12-17(13-27(21,5)22(15)24(31)23(18)30)33-25(32)16-6-8-19(28)20(29)11-16/h6-11,14,17,28-29,31H,12-13H2,1-5H3/t17-,27-/m0/s1 ODFVSDJLTCHLCV-SOKVYYICSA-N O=C(c1ccc(c(c1)O)O)O[C@H]1CC(C)(C)C2=CC=C3C(=C(O)C(=O)C(=C3)C(C)C)[C@]2(C1)C NPC105821 n.a. 3-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide 96931 UNPD217994 C14H17NO3 247.1208434 0.3371 2.56 2.963 2 1 51.05 4 2 18 0 InChI=1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16) WKWYNAMJWDRHBP-UHFFFAOYSA-N CC(CN=C(C=Cc1ccc2c(c1)OCO2)O)C NPC105829 n.a. (2S)-dec-3-yn-2-ol 101604284 MOL005822 C10H18O 154.1357652 -0.9073 2.45 3.634 1 1 20.23 4 0 11 0 InChI=1S/C10H18O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-7H2,1-2H3/t10-/m0/s1 PGIQIBRWODQISW-JTQLQIEISA-N CCCCCCC#C[C@@H](O)C NPC105839 n.a. (2R,3R,4S,5S,6R)-2-[(3R)-6,6-bis(3,4-dihydroxyphenyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 101497745 UNPD172356 34901 C23H28O11 480.1631617 -4.5586 2.78 0.333 7 8 189.53 5 4 34 1 InChI=1S/C23H28O11/c24-9-18-19(29)20(30)21(31)22(34-18)33-13-5-6-23(32-10-13,11-1-3-14(25)16(27)7-11)12-2-4-15(26)17(28)8-12/h1-4,7-8,13,18-22,24-31H,5-6,9-10H2/t13-,18-,19-,20+,21-,22-/m1/s1 UDQVZEIGELAKAO-QXDGOJGESA-N OC[C@H]1O[C@@H](O[C@@H]2CCC(OC2)(c2ccc(c(c2)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC10585 n.a. (3E)-2,5,5-trimethylhepta-3,6-dien-2-ol 5315406 ZINC000005355869 22906 C10H18O 154.1357652 2.2233 2.45 3.478 1 1 20.23 3 0 11 0 InChI=1S/C10H18O/c1-6-9(2,3)7-8-10(4,5)11/h6-8,11H,1H2,2-5H3/b8-7+ CSMMFGCGBLZIJE-BQYQJAHWSA-N C=CC(/C=C/C(O)(C)C)(C)C NPC105852 n.a. UNPD15472 C15H21NO2 247.1572289 1.5144 2.78 2.413 3 2 52.82 7 0 18 0 InChI=1S/C15H21NO2/c1-4-5-6-7-9-14(17)10-8-11-15(18)16-12-13(2)3/h1,8,11,13-14,17H,7,9-10,12H2,2-3H3,(H,16,18)/b11-8-/t14-/m1/s1 BZDJRFQEKCACRF-KOTGUFOOSA-N O[C@@H](C/C=C\C(=NCC(C)C)O)CCC#CC#C NPC105857 n.a. (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethyl-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 641586 ZINC000085839941 5157 C40H56O2 568.428031 7.8954 5.64 11.344 2 1 37.3 11 2 42 2 InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-24-36-34(5)28-35(41)29-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)23-25-37(42)40(10)27-15-26-39(40,8)9/h11-14,16-25,35,41H,15,26-29H2,1-10H3/b12-11+,18-13+,19-14+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t35-,40+/m1/s1 ZPLDHICCJOHBSS-WCODUNAQSA-N O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[C@]1(C)CCCC1(C)C)\C)\C)/C)/C)C NPC105863 n.a. (2R,4S,4aR,6aS,6aS,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,8,13,14,14b-octahydropicene-3,6-dione 11733114 ZINC000034656017 C28H36O5 452.2562743 0.6445 3.99 4.214 3 3 94.83 0 5 33 0 InChI=1S/C28H36O5/c1-14-11-20-26(4,24(33)22(14)31)13-21(30)28(6)19-8-7-16-15(2)23(32)18(29)12-17(16)25(19,3)9-10-27(20,28)5/h8,12,14,20,24,29,32-33H,7,9-11,13H2,1-6H3/t14-,20-,24-,25+,26-,27+,28+/m1/s1 OBZDCHOMDAAKTD-WYVBECSISA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC(=O)[C@]1([C@@]2(C)CC[C@@]2(C1=CCc1c2cc(O)c(c1C)O)C)C NPC10587 n.a. [(E)-2-[(3S,4R,5S,7S)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate 11750791 ZINC000036410181 14609 C26H38O5 430.2719243 3.0749 3.77 4.109 5 0 61.83 10 2 31 0 InChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3/b12-10+/t21-,22-,23-,26-/m0/s1 OKVYNVXFESMJAD-HJNUEABRSA-N CO[C@H]1C[C@](C)(CCC=C(C)C)[C@H](C2=C1CO[C@H]2CC(=O)C)/C=C/OC(=O)C=C(C)C NPC105870 n.a. ZINC000015256919 C19H30O5 338.2093241 -2.7687 3 4.036 3 2 75.99 12 1 24 1 InChI=1S/C19H30O5/c1-4-5-6-7-16(21)13-17(24-14(2)20)10-8-15-9-11-18(22)19(12-15)23-3/h9,11-12,16-17,21-22H,4-8,10,13H2,1-3H3/t16-,17+/m0/s1 OEGIGAPIFHYJOL-DLBZAZTESA-N CCCCC[C@@H](C[C@H](OC(=O)C)CCc1ccc(c(c1)OC)O)O NPC105874 n.a. methyl (4S,5E,6S)-4-[2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl]oxy-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 101720829 UNPD49551 11562 C31H42O17 686.2421999 -3.8822 3 -1.252 16 8 260.59 14 4 48 3 InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)13-44-29(16)48-31-25(39)23(37)22(36)19(11-32)45-31)10-21(35)47-27-20(12-33)46-30(26(40)24(27)38)43-9-8-14-4-6-15(34)7-5-14/h3-7,13,17,19-20,22-27,29-34,36-40H,8-12H2,1-2H3/b16-3+/t17-,19+,20+,22+,23-,24+,25+,26+,27+,29-,30+,31-/m0/s1 BXFDSXRULGPMLO-PEDNJZHTSA-N OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H]1C(=CO[C@H](/C/1=C/C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C(=O)OC)O)O NPC105881 n.a. (1R,2R)-1,2-dihydroxypropane-1,2,3-tricarboxylic acid 13037289 UNPD190385 C6H8O8 208.0219172 -2.0472 1.24 -3.011 8 5 152.36 5 0 14 0 InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m0/s1 ZMJBYMUCKBYSCP-BBIVZNJYSA-N OC(=O)C[C@@]([C@H](C(=O)O)O)(C(=O)O)O NPC105888 n.a. (1R,4R,5R)-4,8,8-trimethyl-5-(3-oxobutyl)bicyclo[3.2.1]octan-6-one 102305890 ZINC000014694803 C15H24O2 236.17763 0.4972 2.89 2.944 2 0 34.14 3 2 17 0 InChI=1S/C15H24O2/c1-10-5-6-12-9-13(17)15(10,14(12,3)4)8-7-11(2)16/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m1/s1 JNYTXKVQDFVROJ-HCKVZZMMSA-N CC(=O)CC[C@]12[C@H](C)CC[C@@H](C2(C)C)CC1=O NPC105904 n.a. 1-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 10336601 1162 C15H20O8 328.1158176 -2.5129 2.23 -0.217 6 4 125.68 5 2 23 0 InChI=1S/C15H20O8/c1-7(17)8-3-4-9(10(5-8)21-2)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15?/m1/s1 QUOZWMJFTQUXON-HHHGZCDHSA-N OC[C@H]1OC(Oc2ccc(cc2OC)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC105913 n.a. 2,6,8-trihydroxy-1-methoxy-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one 11968593 9614 C21H22O10 434.1212969 -4.0631 2.67 -1.286 6 7 177.14 3 4 31 1 InChI=1S/C21H22O10/c1-30-20-10(24)3-2-8-13(21-19(29)18(28)16(26)12(6-22)31-21)9-4-7(23)5-11(25)14(9)17(27)15(8)20/h2-5,12-13,16,18-19,21-26,28-29H,6H2,1H3/t12-,13?,16-,18+,19-,21+/m1/s1 ZTHRLKADVCQFRL-QNEAAJQJSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)C1c2cc(O)cc(c2C(=O)c2c1ccc(c2OC)O)O NPC105915 n.a. 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one;hydrate 16219429 9070 C10H13N5O5.H2O 283.0916685 -2.2152 1.46 -1.643 10 6 156.21 2 3 20 1 InChI=1S/C10H13N5O5.H2O/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);1H2/t3-,5-,6-,9-;/m1./s1 YCHNAJLCEKPFHB-GWTDSMLYSA-N OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]c(=N)nc2O.O NPC105919 n.a. MOL007314 C21H18O12 463.087651 -3.8693 2.45 0.337 8 7 183.21 4 4 33 1 InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/p+1/t14-,15-,16+,19-,21+/m0/s1 FNTJVYCFNVUBOL-ZUGPOPFOSA-O OC(=O)[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)[OH2+])[C@@H]([C@H]([C@@H]1O)O)O NPC105927 n.a. UNPD215198 C10H15N3O7 289.0909998 -3.0006 1.46 -2.271 10 8 167.52 0 1 20 1 InChI=1S/C10H15N3O7/c11-8-12-6(16)1-3-2(14)4-5(15)9(1,13-8)7(17)10(18,19-3)20-4/h1-7,14-18H,(H3,11,12,13)/t1-,2+,3-,4-,5-,6-,7+,9-,10+/m1/s1 LSXWHXRWALCZSK-WSXHEACLSA-N N=C1N[C@H](O)[C@@H]2[C@@]3(N1)[C@H](O)[C@H]1[C@H]([C@@H]2O[C@@]([C@H]3O)(O1)O)O NPC105933 n.a. (3R,4aR,6aS,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene 6432025 ZINC000003153996 33435 C20H34O 290.2609657 2.743 3.55 7.007 1 0 9.23 1 3 21 1 InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 IGGWKHQYMAJOHK-HHUCQEJWSA-N C=C[C@@]1(C)CC[C@H]2[C@@](O1)(C)CC[C@@H]1[C@]2(C)CCCC1(C)C NPC105945 n.a. 21574520 ZINC000042877591 C28H40O8 504.2723182 -1.4655 3.66 2.069 8 1 92.68 3 6 36 0 InChI=1S/C28H40O8/c1-15-25(29)21(31-4)12-23(34-15)35-18-9-10-27(2)17(11-18)6-7-19-20(27)8-5-16-13-32-28(3)24(16)22(14-33-28)36-26(19)30/h6,13,15,18-25,29H,5,7-12,14H2,1-4H3/t15-,18+,19-,20+,21-,22-,23+,24-,25-,27+,28+/m1/s1 QANVGLGBLJFUIP-KTQVWRAASA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O)C NPC105965 n.a. (1R,2S,4aS,8aS)-5,5-bis(hydroxymethyl)-8a-methyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carbaldehyde 101995261 UNPD98042 C20H30O5 350.2093241 -0.6386 3.11 3.014 5 2 83.83 6 3 25 0 InChI=1S/C20H30O5/c1-19-8-2-9-20(12-22,13-23)17(19)6-4-15(11-21)16(19)5-3-14-7-10-25-18(14)24/h7,11,15-17,22-23H,2-6,8-10,12-13H2,1H3/t15-,16-,17+,19+/m1/s1 DNDBWPONLLYRKA-VXNCWWDNSA-N O=C[C@H]1CC[C@H]2[C@@]([C@@H]1CCC1=CCOC1=O)(C)CCCC2(CO)CO NPC105977 n.a. (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5R)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one 46849866 UNPD133837 C53H88O22 1076.576724 -4.4145 4.87 2.074 22 13 353.9 15 8 75 3 InChI=1S/C53H88O22/c1-23(2)10-9-14-53(67,22-69-45-40(64)38(62)35(59)28(19-54)71-45)25-11-16-52(8)33(25)26(56)18-31-50(6)15-13-32(49(4,5)30(50)12-17-51(31,52)7)73-48-44(75-46-41(65)37(61)34(58)24(3)70-46)43(27(57)21-68-48)74-47-42(66)39(63)36(60)29(20-55)72-47/h10,24-25,27-48,54-55,57-67H,9,11-22H2,1-8H3/t24-,25-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-,50-,51+,52+,53+/m0/s1 UCNLOHGFINIBHN-CZQHFRLZSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2C(=O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC105984 n.a. 9-[(Z)-4-hydroxy-3-methylbut-2-enoxy]-4-methoxyfuro[3,2-g]chromen-7-one 102465417 ZINC000014650628 C17H16O6 316.0946882 0.3871 2.67 0.988 2 1 78.13 5 3 23 0 InChI=1S/C17H16O6/c1-10(9-18)5-7-22-17-15-12(6-8-21-15)14(20-2)11-3-4-13(19)23-16(11)17/h3-6,8,18H,7,9H2,1-2H3/b10-5- KMKUKYQGOPARRG-YHYXMXQVSA-N OC/C(=C\COc1c2occc2c(c2c1oc(=O)cc2)OC)/C NPC105998 n.a. ZINC000070450870 C20H28O11S 476.1352327 -1.8704 2.34 -1.231 11 4 186.51 8 4 32 1 InChI=1S/C20H28O11S/c1-27-8-4-10(30-19-17(24)16(23)15(22)11(5-21)31-19)12-7(6-28-20(26)32-2)3-9-13(12)14(8)18(25)29-9/h3,8-17,19,21-24H,4-6H2,1-2H3/t8-,9-,10+,11+,12-,13-,14+,15+,16-,17+,19-/m0/s1 MCFIEVJXRKIFFW-NKQWPUQWSA-N CO[C@H]1C[C@@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]2[C@H]3[C@@H]1C(=O)O[C@H]3C=C2COC(=O)SC NPC1060 n.a. (2R,3R,4S,5R,6R)-2-[[(1bS,2S,5aR,6S)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 6325882 18582 C21H32O15 524.1741203 -6.0902 2.12 -3.815 15 9 240.75 7 5 36 2 InChI=1S/C21H32O15/c22-3-7-10(25)12(27)14(29)19(32-7)34-16-6-1-2-31-18(9(6)21(5-24)17(16)36-21)35-20-15(30)13(28)11(26)8(4-23)33-20/h1-2,6-20,22-30H,3-5H2/t6-,7-,8-,9-,10+,11-,12+,13+,14-,15-,16+,17?,18+,19+,20+,21?/m1/s1 DLYKKFLQWHNOKY-PLWIOKFYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3C3(C2O3)CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O NPC106015 n.a. 3,4-dimethoxy-6-(2-phenylethyl)benzene-1,2-diol 85806015 ZINC000014652425 2164 C16H18O4 274.1205091 -0.8994 2.78 4.568 0 2 58.92 5 2 20 0 InChI=1S/C16H18O4/c1-19-13-10-12(14(17)15(18)16(13)20-2)9-8-11-6-4-3-5-7-11/h3-7,10,17-18H,8-9H2,1-2H3 CWSITSYPUXRHCS-UHFFFAOYSA-N COc1cc(CCc2ccccc2)c(c(c1OC)O)O NPC106021 n.a. (4aS,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde 3086504 ZINC000033831299 C20H30O3 318.2194948 0.2111 3.33 5.428 3 1 54.37 2 3 23 1 InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17+,19-,20-/m0/s1 UDKRLAJJSYRYRU-NIMBFUQJSA-N O=CC1=CC[C@H]2[C@@]([C@@H](C1)O)(C=O)CC[C@@H]1[C@]2(C)CCCC1(C)C NPC106033 n.a. 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 15559460 C21H20O11 448.1005615 -4.0917 2.56 -0.075 6 7 186.37 4 4 32 1 InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2 KBGKQZVCLWKUDQ-UHFFFAOYSA-N OCC1OC(Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(c(c2)O)O)C(C(C1O)O)O NPC106047 n.a. (3E)-7-hydroxy-3-[(3,4,5-trimethoxyphenyl)methylidene]chromen-4-one 16082056 UNPD109779 C19H18O6 342.1103383 -0.7498 2.89 1.917 1 1 74.22 4 3 25 0 InChI=1S/C19H18O6/c1-22-16-7-11(8-17(23-2)19(16)24-3)6-12-10-25-15-9-13(20)4-5-14(15)18(12)21/h4-9,20H,10H2,1-3H3/b12-6+ XCUPWTBYTPKFKR-WUXMJOGZSA-N COc1cc(/C=C/2\COc3c(C2=O)ccc(c3)O)cc(c1OC)OC NPC106059 n.a. 442987 ZINC000008234365 C27H43NO7 493.3039527 -4.2856 3.55 1.216 8 6 133.85 0 7 35 1 InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1 NPNDUIMQBJIGQS-IDFKWMMPSA-N C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2CC[C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)O)O)O NPC106071 n.a. UNPD183853 C29H42O9 534.2828829 -2.1138 3.66 1.833 9 4 142.75 4 6 38 0 InChI=1S/C29H42O9/c1-15-23(32)24(33)25(34)26(37-15)38-18-5-9-28(14-30)17(12-18)3-4-21-20(28)6-8-27(2)19(7-10-29(21,27)35)16-11-22(31)36-13-16/h11,14-15,17-21,23-26,32-35H,3-10,12-13H2,1-2H3/t15-,17-,18-,19+,20+,21-,23-,24+,25+,26-,27+,28+,29-/m0/s1 QITDIWRKOXBKAM-HAYKOXPVSA-N O=C[C@]12CC[C@@H](C[C@@H]1CC[C@H]1[C@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC106073 n.a. (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol 10973188 16608 C18H32O16 504.1690349 -6.0072 1.68 -5.2 16 11 268.68 7 3 34 2 InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-8(22)10(24)14(28)18(33-6)34-15-5(2-20)31-16(29)12(26)11(15)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17-,18+/m1/s1 OWEGMIWEEQEYGQ-FJHBCLNTSA-N OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC106076 n.a. [(1S,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate 40488241 C12H20O2 196.1463299 1.6164 2.56 3.135 2 0 26.3 3 1 14 0 InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12+/m1/s1 TUSIZTVSUSBSQI-USWWRNFRSA-N CC(=O)O[C@H]1C[C@H](CC[C@H]1C)C(=C)C NPC106083 n.a. 16151489 UNPD182462 C98H74O21 1586.472259 -9.9491 9.93 13.884 0 19 402.83 12 20 119 3 InChI=1S/C98H74O21/c99-51-15-1-42(2-16-51)73-78(49-29-58(106)33-59(107)30-49)86-70(115)41-71(116)87-83(65-35-62(110)38-68(113)80(65)74(88(73)90(86)87)43-3-17-52(100)18-4-43)77(46-9-23-55(103)24-10-46)94-95(117)92-84(67-37-64(112)40-72-82(67)79(50-31-60(108)34-61(109)32-50)96(118-72)47-11-25-56(104)26-12-47)76(45-7-21-54(102)22-8-45)89-75(44-5-19-53(101)20-6-44)81-66(36-63(111)39-69(81)114)85-93(91(89)92)98(94)119-97(85)48-13-27-57(105)28-14-48/h1-41,73-79,83-85,88-89,96-97,99-117H/t73-,74+,75+,76+,77+,78-,79-,83+,84+,85+,88+,89-,96+,97-/m1/s1 MPYIPPPGBBPHFM-IZBFEWCLSA-N Oc1ccc(cc1)[C@@H]([C@@H]1c2cc(O)cc(c2[C@@H]([C@H]2c3c1c(O)cc(c3[C@@H]([C@H]2c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O)O)c1c2O[C@@H]([C@@H]3c2c2c(c1O)[C@H]([C@@H]([C@H]2[C@H](c1c3cc(O)cc1O)c1ccc(cc1)O)c1ccc(cc1)O)c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O)c1ccc(cc1)O NPC106084 n.a. (1R,3aS,5aR,5bR,7aR,8R,9R,11aR,11bR,13aR,13bR)-9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 11812750 1180 C30H48O4 472.35526 1.2588 4.32 8.704 4 3 77.76 3 5 34 1 InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20+,21+,22+,23+,24+,26-,27-,28+,29+,30-/m0/s1 HXWLKAXCQLXHML-UMQPZAPUSA-N OC[C@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C)C NPC106102 n.a. [(2R,3R,4R,5R,6R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 10462969 12633 C36H48O19 784.2789793 -4.717 3.33 -1.316 15 9 282.21 15 5 55 3 InChI=1S/C36H48O19/c1-16-26(42)28(44)33(55-34-29(45)27(43)21(40)15-50-34)36(51-16)54-32-30(46)35(49-11-10-18-5-8-22(47-2)20(39)12-18)52-24(14-37)31(32)53-25(41)9-6-17-4-7-19(38)23(13-17)48-3/h4-9,12-13,16,21,24,26-40,42-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21+,24+,26-,27-,28+,29-,30+,31+,32+,33?,34+,35+,36-/m0/s1 ZIPURHYPGUGDEP-AMULKSGVSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1O[C@H]1OC[C@H]([C@@H]([C@@H]1O)O)O)O)O)O NPC106106 n.a. 5-methyl-2-prop-1-en-2-ylhex-4-enal 110898 34777 C10H16O 152.1201151 2.4354 2.45 2.613 1 0 17.07 4 0 11 0 InChI=1S/C10H16O/c1-8(2)5-6-10(7-11)9(3)4/h5,7,10H,3,6H2,1-2,4H3 PAIVGFRXYIGODL-UHFFFAOYSA-N O=CC(C(=C)C)CC=C(C)C NPC106114 n.a. (3S,5S,8R,9S,10R,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthrene-4,12-dione 21579652 UNPD32701 C29H38O11 562.241412 -2.9974 3.44 -0.522 11 5 180.05 3 6 40 1 InChI=1S/C29H38O11/c1-27-9-8-18(40-26-24(35)22(33)17(30)12-39-26)21(32)16(27)5-4-15-20(27)23(34)25(36)28(2)14(7-10-29(15,28)37)13-3-6-19(31)38-11-13/h3,6,11,14-18,20,22-24,26,30,33-35,37H,4-5,7-10,12H2,1-2H3/t14-,15-,16-,17-,18+,20-,22+,23+,24-,26+,27+,28+,29+/m1/s1 OSFBVTVIUMKGIG-SZKRJQDWSA-N O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)C(=O)[C@@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2=O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O NPC10612 n.a. (E,6R)-6-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one 101839117 ZINC000070455132 26761 C20H22O4 326.1518092 -0.7659 3.22 4.808 2 2 66.76 8 2 24 0 InChI=1S/C20H22O4/c1-24-20-14-16(8-12-19(20)23)13-18(22)11-10-17(21)9-7-15-5-3-2-4-6-15/h2-6,8,10-12,14,18,22-23H,7,9,13H2,1H3/b11-10+/t18-/m0/s1 ZJLYJIBMHZUJKB-ZGKFYVQTSA-N COc1cc(ccc1O)C[C@H](/C=C/C(=O)CCc1ccccc1)O NPC106153 n.a. 1-O-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) oxalate 6421322 C16H28O4 284.1987594 0.4213 2.78 5.014 4 0 52.6 8 1 20 1 InChI=1S/C16H28O4/c1-5-6-9-19-15(17)16(18)20-14-10-12(4)7-8-13(14)11(2)3/h11-14H,5-10H2,1-4H3 SUPHHMFMRORGNA-UHFFFAOYSA-N CCCCOC(=O)C(=O)OC1CC(C)CCC1C(C)C NPC106157 n.a. methyl 3-methylbutanoate 11160 UNPD184269 C6H12O2 116.0837296 0.6189 1.9 1.571 2 0 26.3 3 0 8 0 InChI=1S/C6H12O2/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3 OQAGVSWESNCJJT-UHFFFAOYSA-N COC(=O)CC(C)C NPC106179 n.a. (2S,3R,4S,5S,6R)-2-[[(3R)-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 15689656 ZINC000031394771 C23H28O10 464.1682471 -2.8985 2.89 0.774 5 5 147.3 6 4 33 0 InChI=1S/C23H28O10/c1-29-15-6-5-14(18(25)22(15)30-2)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)19(26)17(9-24)33-23/h3-6,8,12,17,19-21,23-28H,7,9-10H2,1-2H3/t12-,17+,19+,20-,21+,23+/m0/s1 SXHOGLPTLQBGDO-ZVSSUSCDSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H](C3)c2ccc(c(c2O)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC106184 n.a. (1R,3S,5S,8R,9S,10R,13S,17S)-4,4,8,10,13-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol 42632429 UNPD81733 C30H50O2 442.3810808 3.2967 4.54 9.098 2 2 40.46 4 4 32 1 InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-12-13-23-28(21,6)16-15-24-29(23,7)17-14-22-27(4,5)25(31)18-26(32)30(22,24)8/h10,13,20-22,24-26,31-32H,9,11-12,14-18H2,1-8H3/t20-,21-,22-,24-,25-,26+,28-,29-,30-/m0/s1 YTDWFQYMAFQRGV-BIMLBXDVSA-N CC(=CCC[C@@H]([C@@H]1CC=C2[C@@]1(C)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)[C@H](O)C[C@@H](C2(C)C)O)C)C NPC106194 n.a. UNPD84746 C34H50O11 634.3353124 -0.3199 3.99 4.757 10 2 147.05 9 4 45 0 InChI=1S/C34H50O11/c1-19(12-13-26(40-8)24-10-9-11-25(14-24)41-23(5)36)31-21(3)28-17-34(44-31)32(6,7)16-20(2)33(39,45-34)18-30(38)42-27(22(4)35)15-29(37)43-28/h9-11,14,19-22,26-28,31,35,39H,12-13,15-18H2,1-8H3/t19-,20+,21-,22-,26+,27+,28-,31+,33-,34-/m0/s1 CRVILYQKRGJBSA-NWCXFNLFSA-N CO[C@@H](c1cccc(c1)OC(=O)C)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@@H](O)C)C NPC106197 n.a. (4-hydroxy-3-methoxyindol-1-yl)-(4-hydroxyphenyl)methanone 46850205 UNPD146610 C16H13NO4 283.0844579 -1.6072 2.67 2.01 2 2 71.69 3 3 21 0 InChI=1S/C16H13NO4/c1-21-14-9-17(12-3-2-4-13(19)15(12)14)16(20)10-5-7-11(18)8-6-10/h2-9,18-19H,1H3 DZMMTSZAYZRIIY-UHFFFAOYSA-N COc1cn(c2c1c(O)ccc2)C(=O)c1ccc(cc1)O NPC10620 n.a. [(3S,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate 42621541 13597 C17H20O5 304.1310737 0.9094 2.78 0.63 5 0 69.67 2 3 22 0 InChI=1S/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12?,14?,15?,16+/m0/s1 QONYNSMAVSRIRD-TYVGZJNRSA-N CC(=O)OC1CC(=C2C([C@@H]3C1[C@H](C)C(=O)O3)C(=CC2=O)C)C NPC106200 n.a. UNPD145416 C23H20O7 408.120903 -2.5217 3.22 2.64 2 5 127.45 3 4 30 0 InChI=1S/C23H20O7/c1-11(12-2-6-14(24)7-3-12)18-16(26)10-17-19(20(18)27)21(28)22(29)23(30-17)13-4-8-15(25)9-5-13/h2-11,22-27,29H,1H3/t11-,22+,23-/m1/s1 UIEDSGCUURBXKP-SZGOTMDKSA-N Oc1ccc(cc1)[C@H]1Oc2cc(O)c(c(c2C(=O)[C@@H]1O)O)[C@@H](c1ccc(cc1)O)C NPC10621 n.a. (1S,2S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2,3-triol 75492726 UNPD142714 20558 C11H16O6 244.0946882 -2.034 2.01 -1.419 3 4 99.38 5 1 17 0 InChI=1S/C11H16O6/c1-16-8-3-6(10(14)7(13)5-12)4-9(17-2)11(8)15/h3-4,7,10,12-15H,5H2,1-2H3/t7-,10-/m0/s1 GIZSHQYTTBQKOQ-XVKPBYJWSA-N OC[C@@H]([C@H](c1cc(OC)c(c(c1)OC)O)O)O NPC106221 n.a. 4-[(2S,3S,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol 13870580 UNPD16802 C21H26O6 374.1729386 -1.0641 3.11 2.486 1 2 77.38 5 3 27 0 InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12-,20-,21-/m0/s1 KBIHHHDCLJQNHG-CUUCYKDWSA-N COc1cc(ccc1O)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)O NPC106250 n.a. 14350 C15H24O 220.1827154 1.9144 3 4.607 1 0 12.53 0 3 16 0 InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3 NVEQFIOZRFFVFW-UHFFFAOYSA-N C=C1CCC2OC2(CCC2C1CC2(C)C)C NPC106253 n.a. (3E)-3-hexa-2,4-diynylidenespiro[4.4]non-1-ene-4,9-dione 5318038 31095 C15H12O2 224.0837296 1.4746 2.89 2.242 2 0 34.14 0 2 17 0 InChI=1S/C15H12O2/c1-2-3-4-5-7-12-9-11-15(14(12)17)10-6-8-13(15)16/h7,9,11H,6,8,10H2,1H3/b12-7+ BHWCDCASVQVNOX-KPKJPENVSA-N CC#CC#C/C=C/1\C=CC2(C1=O)CCCC2=O NPC106296 n.a. (1S)-1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione 40785034 ZINC000008681480 C18H14O3 278.0942943 -0.0693 3.11 4.453 3 0 43.37 0 4 21 0 InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m1/s1 HARGZZNYNSYSGJ-SNVBAGLBSA-N C[C@@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1cccc2C NPC106307 n.a. UNPD18423 C15H12N2O2 252.0898776 -0.5881 2.67 2.306 4 0 44.12 1 4 19 0 InChI=1S/C15H12N2O2/c1-19-13-8-11-14-10(6-7-16-11)9-4-2-3-5-12(9)17(14)15(13)18/h2-7,13H,8H2,1H3/t13-/m1/s1 KYKGSYAHKNQQER-CYBMUJFWSA-N CO[C@@H]1Cc2nccc3c2n(C1=O)c1ccccc31 NPC106312 n.a. 23305122 11186 C18H25NO7 367.1631021 2.56 6 2 110.13 1 3 26 0 InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15?,18-,19?/m1/s1 IDIMIWQPUHURPV-BELKLQSOSA-N C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3(=O)C2[C@H](OC1=O)CC3 NPC106338 n.a. 5319412 ZINC000013382855 C21H18N2O5 378.1215717 -1.6388 3 1.478 6 1 88.96 2 5 28 0 InChI=1S/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3/t21-/m1/s1 KLFJSYOEEYWQMR-OAQYLSRUSA-N CC[C@]1(O)C(=O)OCc2c1cc1c3nc4ccc(cc4cc3Cn1c2=O)OC NPC106339 n.a. 4-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one 550361 40823 C14H22O 206.1670653 2.2824 2.89 4.314 1 0 17.07 4 1 15 0 InChI=1S/C14H22O/c1-11(2)5-4-6-12(3)13-7-9-14(15)10-8-13/h5,7,9,12-13H,4,6,8,10H2,1-3H3 CIIUTVUZULBJKL-UHFFFAOYSA-N CC(C1CCC(=O)C=C1)CCC=C(C)C NPC106348 n.a. (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(2-oxooxolan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 9997028 2132 C20H30O4 334.2144094 1.2143 3.22 5.521 4 1 63.6 4 3 24 1 InChI=1S/C20H30O4/c1-13-7-10-20(3)15(17(21)22)5-4-6-16(20)19(13,2)11-8-14-9-12-24-18(14)23/h5,13-14,16H,4,6-12H2,1-3H3,(H,21,22)/t13-,14?,16-,19+,20+/m1/s1 KLTOIXCFCZRIFD-BBOKRCSFSA-N O=C1OCCC1CC[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C(=O)O)C NPC10635 n.a. (5S,5aS,8aS,9S)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 11384429 ZINC000001532024 C22H22O8 414.1314677 -1.5006 3 1.259 3 1 92.68 4 5 30 0 InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m1/s1 YJGVMLPVUAXIQN-ZNYHDOEXSA-N COc1cc(cc(c1OC)OC)[C@@H]1[C@@H]2C(=O)OC[C@H]2[C@@H](c2c1cc1OCOc1c2)O NPC106361 n.a. 5319668 ZINC000085487024 30098 C32H44O14 652.2731061 -0.1239 3.44 1.274 14 1 190.56 12 4 46 2 InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(46-20(7)38)28(45-19(6)37)26-30(10,23(42-16(3)34)11-22(39)31(26)13-40-31)27(44-18(5)36)25(43-17(4)35)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31-,32+/m0/s1 YUGIEMWECOIFRK-ZKBWLWPRSA-N CC(=O)O[C@H]1C[C@@]2(OC(=O)C)[C@@H](OC(=O)C)[C@@H]3[C@@]4(OC4)[C@@H](O)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C NPC106367 n.a. (2R)-3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propan-1-one 15690603 UNPD21308 C21H26O8 406.1627678 -2.3137 2.89 0.907 3 3 114.68 11 2 29 1 InChI=1S/C21H26O8/c1-26-16-9-13(5-4-8-22)6-7-15(16)29-19(12-23)20(24)14-10-17(27-2)21(25)18(11-14)28-3/h6-7,9-11,19,22-23,25H,4-5,8,12H2,1-3H3/t19-/m1/s1 OBLZEQONZQCOAS-LJQANCHMSA-N OCCCc1ccc(c(c1)OC)O[C@@H](C(=O)c1cc(OC)c(c(c1)OC)O)CO NPC10637 n.a. UNPD199607 C21H22O12 466.1111261 -4.4819 2.45 -1.708 6 8 206.6 4 4 33 1 InChI=1S/C21H22O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-8(23)3-9(24)2-7/h1-3,5,11,14,17,19-24,26-30H,4,6H2/t11-,14+,17+,19-,20+,21+/m0/s1 DUGVPRQGQKRYOM-LBNJVWSVSA-N OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2O)O)c2cc(O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC106381 n.a. [(E)-2-cyano-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 11972424 UNPD93720 15585 C21H25NO10 451.147846 -2.1192 2.56 -0.317 9 5 178.93 10 2 32 0 InChI=1S/C21H25NO10/c1-29-15-8-12(2-4-14(15)24)3-5-17(25)31-11-13(9-22)6-7-30-21-20(28)19(27)18(26)16(10-23)32-21/h2-6,8,16,18-21,23-24,26-28H,7,10-11H2,1H3/b5-3+,13-6+/t16-,18-,19+,20-,21-/m1/s1 ZZGPJESHTGYKSG-QRAGBWBHSA-N OC[C@H]1O[C@@H](OC/C=C(/COC(=O)/C=C/c2ccc(c(c2)OC)O)\C#N)[C@@H]([C@H]([C@@H]1O)O)O NPC106384 n.a. UNPD116312 C41H60N10O9 836.4544735 -4.2256 3.88 3.201 18 11 314.72 15 3 60 3 InChI=1S/C41H60N10O9/c1-24(2)33-37(56)46-30(20-17-26-15-18-28(52)19-16-26)38(57)51(4)25(3)34(53)47-32(23-27-11-6-5-7-12-27)35(54)44-21-9-8-13-29(36(55)50-33)48-41(60)49-31(39(58)59)14-10-22-45-40(42)43/h5-7,11-12,15-16,18-19,24-25,29-33,52H,8-10,13-14,17,20-23H2,1-4H3,(H,44,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H4,42,43,45)(H2,48,49,60)/t25-,29+,30+,31-,32-,33-/m0/s1 ZDOVFDLIJJGVQM-VJLBXGKTSA-N OC(=N[C@@H]1CCCCN=C(O)[C@H](Cc2ccccc2)N=C([C@@H](N(C(=O)[C@H](N=C([C@@H](N=C1O)C(C)C)O)CCc1ccc(cc1)O)C)C)O)N[C@H](C(=O)O)CCCNC(=N)N NPC106386 n.a. tricos-1-ene 181154 UNPD35671 C23H46 322.3599515 -4.4576 3.99 13.061 0 0 0 20 0 23 2 InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-23H2,2H3 SJDSOBWGZRPKSB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC=C NPC106387 n.a. 5-(5-prop-1-ynylthiophen-2-yl)thiophene-2-carboxylic acid 182071 ZINC000005158123 30627 C12H8O2S2 247.9965715 2.1738 2.34 3.365 2 1 93.78 2 2 16 0 InChI=1S/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14) SJVJMFXCINSXFF-UHFFFAOYSA-N CC#Cc1ccc(s1)c1ccc(s1)C(=O)O NPC106388 n.a. UNPD204820 C42H72O14 800.492207 -2.085 4.54 3.755 14 10 239.22 9 6 56 2 InChI=1S/C42H72O14/c1-20-28(45)30(47)32(49)35(54-20)53-19-24-29(46)31(48)33(50)36(55-24)56-42(9,14-10-13-37(2,3)52)21-11-15-41(8)27(21)22(43)17-26-39(6)18-23(44)34(51)38(4,5)25(39)12-16-40(26,41)7/h10,13,20-36,43-52H,11-12,14-19H2,1-9H3/b13-10+/t20-,21-,22+,23+,24+,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35+,36-,39-,40+,41+,42-/m0/s1 HYHKEAFPAJDVLB-JLQYUCACSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@@H](O)[C@@H](C2(C)C)O)C)(C/C=C/C(O)(C)C)C NPC106389 n.a. (E)-3-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal 9883885 UNPD121821 11206 C18H16O6 328.0946882 -1.6096 2.78 1.764 2 3 96.22 4 3 24 0 InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+/t17-,18-/m1/s1 NTXXGPYGMQQSML-ZHEVZCJESA-N O=C/C=C/c1ccc2c(c1)O[C@@H]([C@H](O2)c1ccc(c(c1)O)O)CO NPC106392 n.a. 5-hydroxy-2,2,6,6-tetramethyl-4-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione 5325550 ZINC000015216509 C14H20O4 252.1361591 1.4804 2.56 1.738 4 1 71.44 2 1 18 0 InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7,16H,1-6H3 ZOAWAFFEEBTHOX-UHFFFAOYSA-N CC(C(=O)C1=C(O)C(C)(C)C(=O)C(C1=O)(C)C)C NPC106402 n.a. UNPD212343 C35H68O2 520.5219314 -8.9834 5.09 17.538 2 0 26.3 30 1 37 2 InChI=1S/C35H68O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33-35(36)37-34/h34H,2-33H2,1H3/t34-/m0/s1 KEECBJMOPMMMOY-UMSFTDKQSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]1CCC(=O)O1 NPC106407 n.a. 56841141 C28H31ClO10 562.1605749 -0.7963 3.33 -0.129 10 2 145.66 0 8 39 0 InChI=1S/C28H31ClO10/c1-22-10-17-24(3)28-18(22)19(32)27(39-28,36-11-14(22)20(33)37-17)13-9-16(31)25(29)7-4-5-15(30)23(25,2)12(13)6-8-26(28,35)21(34)38-24/h4-5,12-14,16-18,31,35H,6-11H2,1-3H3/t12?,13?,14-,16+,17+,18+,22+,23?,24-,25-,26+,27+,28-/m0/s1 YNEPXUIPALKHAU-ACZQASPMSA-N O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CCC2C4C[C@@H](O)[C@@]3(C2(C)C(=O)C=CC3)Cl)O1)C NPC106417 n.a. methyl (7E,10E)-octadeca-7,10-dienoate 5365663 C19H34O2 294.2558803 -0.6975 3.33 8.186 2 0 26.3 15 0 21 2 InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10,12-13H,3-8,11,14-18H2,1-2H3/b10-9+,13-12+ QETDZFXKONOEOC-OKLKQMLOSA-N CCCCCCC/C=C/C/C=C/CCCCCC(=O)OC NPC10642 n.a. cyclopentadecane 67525 33503 C15H30 210.234751 -4.32 3.11 8.535 0 0 0 0 1 15 1 InChI=1S/C15H30/c1-2-4-6-8-10-12-14-15-13-11-9-7-5-3-1/h1-15H2 SRONXYPFSAKOGH-UHFFFAOYSA-N C1CCCCCCCCCCCCCC1 NPC106430 n.a. (2R)-2-azaniumyl-3-butylsulfinylpropanoate 91820237 C7H15NO3S 193.0772643 -2.1695 1.68 -2.955 4 2 99.6 6 0 12 0 InChI=1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12?/m0/s1 CBFHOPPJBYHALQ-RLWMBFFFSA-N CCCCS(=O)C[C@@H](C(=O)O)N NPC106439 n.a. 44253988 UNPD14806 C30H48O4 472.35526 0.6839 4.32 7.054 4 3 69.92 1 6 34 1 InChI=1S/C30H48O4/c1-25-15-19-18-7-8-21-27(3)11-10-22(32)28(4,17-31)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)23(16-25)34-24(25)33/h7,19-24,31-33H,8-17H2,1-6H3/t19-,20+,21+,22-,23+,24+,25+,26+,27-,28+,29+,30+/m0/s1 GDBCFNOLECWRQN-QVRZSFJQSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@]2(C[C@H]1O[C@H]2O)C)C)C)C NPC106444 n.a. UNPD224871 C21H26O7 390.1678532 -2.3802 3 1.185 3 3 97.61 7 3 28 0 InChI=1S/C21H26O7/c1-25-18-8-12(4-6-16(18)23)20(27-3)15-11-28-21(14(15)10-22)13-5-7-17(24)19(9-13)26-2/h4-9,14-15,20-24H,10-11H2,1-3H3/t14-,15+,20+,21+/m1/s1 KDVJSVPEOZSZGS-UFNANVBGSA-N CO[C@H]([C@H]1CO[C@H]([C@@H]1CO)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O NPC10645 n.a. [(1R,3R,4S)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl] (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate 24862529 UNPD91392 C32H46O4 494.33961 1.4026 4.54 9.557 2 1 55.76 7 5 36 1 InChI=1S/C32H46O4/c1-8-9-10-11-20-17-24-26(22-16-19(2)12-13-23(22)31(5,6)36-24)27(33)25(20)28(34)35-29-30(3,4)21-14-15-32(29,7)18-21/h16-17,21-23,29,33H,8-15,18H2,1-7H3/t21-,22-,23-,29+,32+/m1/s1 MQJYRDGWGIZCIV-YFRVIJRPSA-N CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)O[C@@H]1[C@@]2(C)CC[C@@H](C1(C)C)C2)O)C=C(CC3)C NPC106452 n.a. UNPD180696 C13H20O2 208.1463299 0.9618 2.67 2.197 2 0 18.46 0 3 15 0 InChI=1S/C13H20O2/c1-11(2)6-4-5-10-9-14-12(3)7-8-13(10,11)15-12/h5H,4,6-9H2,1-3H3/t12-,13+/m0/s1 AKKNWGRLXKHQDH-QWHCGFSZSA-N C[C@@]12OCC3=CCCC([C@@]3(O2)CC1)(C)C NPC10646 n.a. [(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4aR,5S,6R,8aS)-5-[(Z)-5-acetyloxy-3-(acetyloxymethyl)pent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate 6324932 ZINC000095910137 C38H54O15 750.346271 1.2783 3.99 5.994 15 0 193.33 21 3 53 3 InChI=1S/C38H54O15/c1-21-13-16-38(9)29(11-10-12-31(38)37(21,8)17-14-28(19-47-23(3)40)15-18-46-22(2)39)35(45)53-36-34(51-27(7)44)33(50-26(6)43)32(49-25(5)42)30(52-36)20-48-24(4)41/h11,15,21,30-34,36H,10,12-14,16-20H2,1-9H3/b28-15-/t21-,30-,31-,32+,33+,34-,36+,37+,38-/m1/s1 NXHZGOWTGWUGET-NOEICDOXSA-N CC(=O)OC/C(=C\COC(=O)C)/CC[C@@]1(C)[C@H](C)CC[C@]2([C@@H]1CCC=C2C(=O)O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C NPC106471 n.a. UNPD91090 C13H18N2O5S 313.0858176 -2.0592 2.01 -0.207 7 2 138.56 6 2 21 0 InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-1/t6-,8+,10-/m0/s1 VUDXUIMGYZQRKK-IONOHQLYSA-M C[C@@H]([C@@H]1C(=O)N2[C@@H]1CC(=C2C(=O)O)SCCN=C(C)[O-])O NPC106477 n.a. [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methoxy-4-prop-2-enylphenoxy)oxan-2-yl]methyl 2-[(3R,4aS,5R,6S)-5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]acetate 102193291 UNPD213430 C34H44O17 724.2578499 -2.823 3.33 0.891 15 7 249.59 14 5 51 3 InChI=1S/C34H44O17/c1-4-6-15-7-8-20(21(9-15)44-3)48-33-29(41)28(40)26(38)23(50-33)14-45-24(36)11-16-10-18-17(5-2)32(46-13-19(18)31(43)47-16)51-34-30(42)27(39)25(37)22(12-35)49-34/h4-5,7-9,13,16-18,22-23,25-30,32-35,37-42H,1-2,6,10-12,14H2,3H3/t16-,17-,18+,22-,23-,25-,26-,27+,28+,29-,30-,32+,33-,34+/m1/s1 GKERFFBSWPIJCR-JZNDGEFWSA-N C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](COC(=O)C[C@@H]2OC(=O)C3=CO[C@H]([C@@H]([C@@H]3C2)C=C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC106484 n.a. 2-hydroxy-2-[2-oxo-2-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]butanedioic acid 91973797 C19H24O13 460.1216908 -3.4419 2.12 -1.722 12 7 220.51 11 2 32 3 InChI=1S/C19H24O13/c20-7-11-14(24)15(25)16(26)17(32-11)31-10-3-1-9(2-4-10)8-30-13(23)6-19(29,18(27)28)5-12(21)22/h1-4,11,14-17,20,24-26,29H,5-8H2,(H,21,22)(H,27,28)/t11-,14-,15+,16-,17-,19?/m1/s1 XAIUTKHLNZBMEG-HUNOYVTQSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)CC(C(=O)O)(CC(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC106486 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 11968830 31763 C36H58O10 650.4029981 -1.9504 4.32 4.769 10 7 177.14 5 6 46 1 InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19?,21-,22?,23?,24?,25-,26+,27-,28?,29+,31?,32?,33?,34?,35?,36?/m1/s1 LARPFJIXBULVPK-JSTBTDKVSA-N OC[C@H]1O[C@@H](OC(=O)C23CCC(C(C3C3=CCC4C(C3(CC2)C)(C)CCC2C4(C)CCC(C2(C)CO)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC10650 n.a. 8-acetylfuro[2,3-h]chromen-2-one 5315489 ZINC000013306277 316 C13H8O4 228.0422587 -0.138 2.45 2.024 2 0 56.51 1 3 17 0 InChI=1S/C13H8O4/c1-7(14)11-6-9-10(16-11)4-2-8-3-5-12(15)17-13(8)9/h2-6H,1H3 FHBLDHGQJXHHPA-UHFFFAOYSA-N O=c1ccc2c(o1)c1cc(oc1cc2)C(=O)C NPC106507 n.a. (5R)-5-methylheptan-1-ol 13218085 C8H18O 130.1357652 -0.8724 2.23 3.066 1 1 20.23 5 0 9 0 InChI=1S/C8H18O/c1-3-8(2)6-4-5-7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1 KFARNLMRENFOHE-MRVPVSSYSA-N OCCCC[C@@H](CC)C NPC106508 n.a. UNPD209945 C20H30O3 318.2194948 1.7623 3.33 6.352 3 1 46.53 2 3 23 1 InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/t15-,16-,17+,20+/m0/s1 DYYYQLXAGIXUGM-MIALQEHNSA-N O[C@@H]1OC(=O)C(=CC[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)C1 NPC106526 n.a. (2E)-2-(3,4-dihydroxyphenyl)-2-[4-(3,4-dihydroxyphenyl)-3-hydroxy-5-oxofuran-2-ylidene]acetic acid 101967051 UNPD77034 C18H12O9 372.048132 -2.6376 2.45 1.559 5 6 164.75 3 3 27 1 InChI=1S/C18H12O9/c19-9-3-1-7(5-11(9)21)13-15(23)16(27-18(13)26)14(17(24)25)8-2-4-10(20)12(22)6-8/h1-6,19-23H,(H,24,25)/b16-14+ MRRYHTCWZKZVIH-JQIJEIRASA-N O=C1O/C(=C(\c2ccc(c(c2)O)O)/C(=O)O)/C(=C1c1ccc(c(c1)O)O)O NPC106537 n.a. 5088773 17799 C20H28O4 332.1987594 0.0894 3.22 3.232 4 0 44.76 0 5 24 0 InChI=1S/C20H28O4/c1-13-11-14-15-17(2,16(21)23-14)5-4-6-18(15,3)20(13)8-7-19(24-20)9-10-22-12-19/h9-10,13-15H,4-8,11-12H2,1-3H3 OQLCWZJEAYGVQE-UHFFFAOYSA-N O=C1OC2C3C1(C)CCCC3(C)C1(C(C2)C)CCC2(O1)COC=C2 NPC106550 n.a. [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate 10685701 ZINC000015217020 7833 C15H27NO5 301.188923 -2.3344 2.45 -0.311 6 3 90.23 6 2 21 0 InChI=1S/C15H27NO5/c1-10(17)15(20,14(2,3)19)13(18)21-9-11-6-8-16-7-4-5-12(11)16/h10-12,17,19-20H,4-9H2,1-3H3/t10-,11-,12-,15+/m0/s1 QRVKSRGLONTBPX-JUFZMCDQSA-N C[C@@H]([C@](C(O)(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O NPC106555 n.a. (3E,4S)-4-hydroxy-5-methylidene-3-octadecan-2-ylideneoxolan-2-one 101741815 23013 C23H40O3 364.2977451 -3.5408 3.66 8.709 3 1 46.53 15 1 26 2 InChI=1S/C23H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)21-22(24)20(3)26-23(21)25/h22,24H,3-18H2,1-2H3/b21-19+/t22-/m1/s1 ZMKLRFZQEDMTID-SNJAAQEYSA-N CCCCCCCCCCCCCCCC/C(=C\1/C(=O)OC(=C)[C@H]1O)/C NPC106561 n.a. UNPD1351 C15H16O4 260.104859 0.423 2.67 -0.299 4 1 63.6 1 3 19 0 InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13+,14+/m1/s1 NIYXMGSLECQTQT-SWHYSGLUSA-N OCC1=CC(=O)C2=C(C)CC[C@H]3[C@@H]([C@@H]12)OC(=O)C3=C NPC106565 n.a. [(2S,3S,4R,5R)-2-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 24862644 UNPD71241 C42H44O19 852.2476792 -3.1732 3.99 3.21 15 7 283.73 20 5 61 3 InChI=1S/C42H44O19/c1-23(44)57-39-38(53)36(51)31(20-43)58-41(39)61-42(22-56-34(49)16-8-24-3-11-27(45)12-4-24)40(59-35(50)18-9-25-5-13-28(46)14-6-25)37(52)32(60-42)21-55-33(48)17-10-26-7-15-29(47)30(19-26)54-2/h3-19,31-32,36-41,43,45-47,51-53H,20-22H2,1-2H3/b16-8+,17-10+,18-9+/t31-,32-,36-,37-,38+,39-,40+,41-,42+/m1/s1 LVFWZZFIRQCFMJ-DYUFTDJRSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C NPC106567 n.a. UNPD177243 C24H36O5 404.2562743 0.811 3.55 4.59 5 0 69.67 6 3 29 0 InChI=1S/C24H36O5/c1-15(2)24(29-17(4)26)11-8-19-18(13-24)20(27)12-21-22(5,14-28-16(3)25)9-7-10-23(19,21)6/h13,15,19,21H,7-12,14H2,1-6H3/t19-,21-,22-,23+,24+/m0/s1 HFYZTKARGLZTCN-FXOREOJDSA-N CC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CC(=O)C1=C[C@@](CC[C@H]21)(OC(=O)C)C(C)C)C NPC106574 n.a. ZINC000014558069 C26H30O8 470.1940679 0.3296 3.44 1.779 2 4 133.52 6 3 34 0 InChI=1S/C26H30O8/c1-11(2)19(28)18-23(32)15(22(31)14-8-9-26(5,6)34-25(14)18)10-16-20(29)12(3)21(30)17(13(4)27)24(16)33-7/h8-9,11,29-32H,10H2,1-7H3 OQRSHOCWDKCKHR-UHFFFAOYSA-N COc1c(Cc2c(O)c3C=CC(Oc3c(c2O)C(=O)C(C)C)(C)C)c(O)c(c(c1C(=O)C)O)C NPC106591 n.a. UNPD145292 C30H52O3 460.3916455 1.591 4.43 8.928 3 2 49.69 2 5 33 1 InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,27+,28-,29-,30-/m1/s1 RQBNSDSKUAGBOI-XOZCFOERSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@@]1(C)CC[C@@H](O1)C(O)(C)C)C)C NPC106592 n.a. [5-(5-but-3-en-1-ynylthiophen-2-yl)thiophen-2-yl]methanol 24066914 UNPD129885 C13H10OS2 246.0173069 2.0304 2.56 3.608 1 1 76.71 2 2 16 0 InChI=1S/C13H10OS2/c1-2-3-4-10-5-7-12(15-10)13-8-6-11(9-14)16-13/h2,5-8,14H,1,9H2 OWMCNWKJRDTTBD-UHFFFAOYSA-N C=CC#Cc1ccc(s1)c1ccc(s1)CO NPC106626 n.a. UNPD127970 C24H28O4 380.1987594 0.1056 3.66 4.443 4 0 52.6 4 5 28 0 InChI=1S/C24H28O4/c1-3-5-11-19-16-13-12-14-17(8-4-2)24(21(14)20(16)23(26)27-19)18-10-7-6-9-15(18)22(25)28-24/h6,9,11,14,17,21H,3-5,7-8,10,12-13H2,1-2H3/b19-11-/t14-,17+,21+,24-/m0/s1 TYSOMZQRYGBSKN-UTSLYMIUSA-N CCC/C=C/1\OC(=O)C2=C1CC[C@@H]1[C@H]2[C@@]2([C@@H]1CCC)OC(=O)C1=C2CCC=C1 NPC106637 n.a. MOL011071 C9H14O 138.1044651 0.5189 2.34 1.924 1 0 9.23 0 0 10 0 InChI=1S/C9H14O/c1-9(2)7-3-5-8(10-9)6-4-7/h3,5,7-8H,4,6H2,1-2H3/t7-,8+/m0/s1 LSIBZCUWRZPYFW-JGVFFNPUSA-N CC1(C)O[C@H]2CC[C@@H]1C=C2 NPC106649 n.a. UNPD28208 C15H20O4 264.1361591 0.9041 2.67 0.719 4 1 63.6 1 2 19 0 InChI=1S/C15H20O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7-8,10,12-14,17H,3,5-6H2,1-2H3/b9-7+,11-4+/t10-,12-,13-,14+/m0/s1 KVDCMKYALKIZID-YOBAHCRPSA-N O=C/C/1=C/C[C@H](O)/C(=C/[C@@H]2[C@@H](CC1)[C@H](C)C(=O)O2)/C NPC106650 n.a. (4S,4aS,5R,8aR)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol 5317428 8017 C15H22O3 250.1568946 -0.404 2.78 1.717 2 2 53.6 0 3 18 0 InChI=1S/C15H22O3/c1-8-7-18-12-6-10-4-5-11(16)9(2)15(10,3)14(17)13(8)12/h7,9-11,14,16-17H,4-6H2,1-3H3/t9-,10+,11?,14+,15+/m0/s1 JWKRZHJQYDUUNQ-WLNJXQACSA-N OC1CC[C@H]2[C@]([C@H]1C)(C)[C@H](O)c1c(C2)occ1C NPC106653 n.a. 2-methyl-3-(3,7,11,15-tetramethylhexadecyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-diolate 45357188 22546 C31H58O2 462.4436811 -0.3848 4.65 12.641 2 0 46.12 15 2 33 2 InChI=1S/C31H58O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h22-31H,7-21H2,1-6H3/q-2 SPOXASDDFLVHCI-UHFFFAOYSA-N CC(CCCC(CCCC(C)C)C)CCCC(CCC1C(C)C([O-])C2C(C1[O-])CCCC2)C NPC106692 n.a. 11818191 UNPD43969 C16H21NO3 275.1521435 -1.6646 2.78 0.991 2 2 52.93 1 4 20 0 InChI=1S/C16H21NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,11,15,18-19H,2-5,7,9H2,1H3/t11-,15+,16+/m1/s1 CTECRPNIWSEFRW-RLCCDNCMSA-N COc1cc2c(cc1O)CN1[C@@H]3[C@@]2(CC[C@H](C3)O)CC1 NPC106705 n.a. 3-ethyl-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine 9942237 UNPD11831 C10H16N2 164.1313485 -0.6364 2.34 2.455 2 0 17.82 1 2 12 0 InChI=1S/C10H16N2/c1-3-9-8(2)11-10-6-4-5-7-12(9)10/h3-7H2,1-2H3 OSLLDMMZAKJNKZ-UHFFFAOYSA-N CCc1c(C)nc2n1CCCC2 NPC106721 n.a. UNPD204018 C26H28O14 564.1479056 -4.8279 2.78 -0.666 9 8 225.06 5 5 40 1 InChI=1S/C26H28O14/c1-9-18(30)21(33)23(35)26(37-9)39-16-7-15-17(12(28)6-14(38-15)10-2-4-11(27)5-3-10)20(32)24(16)40-25-22(34)19(31)13(29)8-36-25/h2-7,9,13,18-19,21-23,25-27,29-35H,8H2,1H3/t9-,13+,18-,19+,21+,22-,23+,25-,26-/m0/s1 NMVFWKLBYUMROT-ANOUOUJLSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O[C@@H]1OC[C@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC106729 n.a. (Z)-hexadec-3-ene 5364494 40992 C16H32 224.250401 -2.342 3.22 8.928 0 0 0 12 0 16 2 InChI=1S/C16H32/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h5,7H,3-4,6,8-16H2,1-2H3/b7-5- QIZDLUWRENVVJW-ALCCZGGFSA-N CCCCCCCCCCCC/C=C\CC NPC106731 n.a. 2-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,7-trihydroxyxanthen-9-one 21581293 ZINC000085532464 25295 C24H26O14 538.1322555 -5.4432 2.56 -2.798 10 9 236.06 5 5 38 1 InChI=1S/C24H26O14/c25-5-13-17(30)19(32)21(38-23-22(33)24(34,6-26)7-35-23)20(37-13)14-10(28)4-12-15(18(14)31)16(29)9-3-8(27)1-2-11(9)36-12/h1-4,13,17,19-23,25-28,30-34H,5-7H2/t13-,17-,19+,20+,21-,22+,23+,24-/m1/s1 LLMCZIBSELEBMK-UKHOTDCGSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)c1c(O)cc2c(c1O)c(=O)c1c(o2)ccc(c1)O NPC106741 n.a. 2-(2,5-dihydroxyphenyl)-3,5-dihydroxy-6,7,8-trimethoxychromen-4-one 5322092 ZINC000033834082 C18H16O9 376.0794321 -2.4963 2.45 0.583 2 4 134.91 4 3 27 0 InChI=1S/C18H16O9/c1-24-16-12(22)10-11(21)13(23)14(8-6-7(19)4-5-9(8)20)27-15(10)17(25-2)18(16)26-3/h4-6,19-20,22-23H,1-3H3 UWIBDEQRXHODSE-UHFFFAOYSA-N COc1c(OC)c(OC)c(c2c1oc(c1cc(O)ccc1O)c(c2=O)O)O NPC106753 n.a. (2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol 159496 C7H15NO5 193.0950226 -2.9507 1.57 -1.172 6 6 113.18 2 1 13 1 InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1 CLVUFWXGNIFGNC-QTSLKERKSA-N OC[C@H]1N[C@H](CO)[C@H](C([C@H]1O)O)O NPC106764 n.a. [(2R,3R,4R,5R,6R)-6-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 102000758 UNPD68153 C29H36O16 640.2003351 -5.0641 2.89 -1.232 12 10 265.52 11 4 45 3 InChI=1S/C29H36O16/c1-12-22(37)23(38)24(39)29(42-12)45-27-25(40)28(41-11-19(35)14-4-6-16(32)18(34)9-14)43-20(10-30)26(27)44-21(36)7-3-13-2-5-15(31)17(33)8-13/h2-9,12,19-20,22-35,37-40H,10-11H2,1H3/b7-3+/t12-,19-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 XDAXWJHQKZRSEY-PUIGDTLISA-N OC[C@H]1O[C@@H](OC[C@@H](c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC106770 n.a. (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 5281326 UNPD117003 C29H48O 412.3705162 2.3613 4.54 10.629 1 1 20.23 5 4 30 1 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 OSELKOCHBMDKEJ-WGMIZEQOSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC106792 n.a. (3R,4S,6S,9S,10S)-4,9-dibromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undecan-3-ol 156000 UNPD38282 C15H23Br2ClO 411.9804172 3.5641 2.67 4.543 1 1 20.23 0 2 19 0 InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11+,12-,14+,15+/m1/s1 JPQFUHCOKXIWBB-MIBAYGRRSA-N O[C@@H]1CC(=C)[C@]2(C([C@@H]1Br)(C)C)CC[C@]([C@H](C2)Cl)(C)Br NPC106811 n.a. MOL007404 C15H11O5 272.0684735 -1.3381 2.56 1.298 4 3 86.99 1 3 20 0 InChI=1S/C15H11O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-4,6-7,16-18H,5H2 BGJVAMDCDFYLSR-UHFFFAOYSA-N OC1=C[C]2OC(=CC(=O)C2=C(C1)O)c1ccc(cc1)O NPC106814 n.a. (2-acetamido-3-phenylpropyl) 2-benzamido-3-phenylpropanoate 5320433 16712 C27H28N2O4 444.2049074 -0.4276 3.77 9.839 6 2 91.48 11 3 33 2 InChI=1S/C27H28N2O4/c1-20(30)28-24(17-21-11-5-2-6-12-21)19-33-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,30)(H,29,31) UBQCFEASTTXIKB-UHFFFAOYSA-N CC(=NC(Cc1ccccc1)COC(=O)C(N=C(c1ccccc1)O)Cc1ccccc1)O NPC106843 n.a. UNPD75188 C30H50O 426.3861662 3.2976 4.65 11.921 1 1 20.23 4 5 31 1 InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24-,25+,27-,28+,29-,30+/m1/s1 ONQRKEUAIJMULO-NYILHPJXSA-N CC(=CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C NPC106849 n.a. UNPD49412 C18H26O16 498.1220848 -4.5363 1.68 -3.594 16 8 251.36 4 4 34 2 InChI=1S/C18H26O16/c1-2-3(19)5(21)12-17(29-2)34-13-9(8(24)11(15(27)28)32-18(13)33-12)30-16-7(23)4(20)6(22)10(31-16)14(25)26/h2-13,16-24H,1H3,(H,25,26)(H,27,28)/t2-,3-,4-,5+,6-,7+,8+,9-,10-,11-,12+,13+,16+,17+,18+/m0/s1 QWWWBLPKYYPPLX-VRNJEXTASA-N OC(=O)[C@H]1O[C@@H]2O[C@H]3[C@@H](O[C@@H]2[C@H]([C@H]1O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]([C@@H]([C@H]3O)O)C NPC106857 n.a. 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-oxopentanoic acid 597086 C13H18O5 254.1154237 0.1119 2.34 0.273 5 2 91.67 4 1 18 0 InChI=1S/C13H18O5/c1-7(14)8(4-11(17)18)12-9(15)5-13(2,3)6-10(12)16/h8,15H,4-6H2,1-3H3,(H,17,18) JSHYQFFZRQCDTK-UHFFFAOYSA-N OC(=O)CC(C1=C(O)CC(CC1=O)(C)C)C(=O)C NPC10689 n.a. 7-hydroxy-3-(4-hydroxyphenyl)-8-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 53384442 18166 C21H20O9 416.1107322 -3.823 2.78 0.4 6 6 156.91 3 4 30 1 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14?,17-,18?,19+,21+/m1/s1 HKEAFJYKMMKDOR-DTYSYODJSA-N OCC1O[C@H]([C@H](C([C@@H]1O)O)O)c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O NPC106907 n.a. MOL000408 C35H58O9 622.4080834 -1.6205 4.32 4.434 9 6 149.07 4 7 44 1 InChI=1S/C35H58O9/c1-29(2)22(43-28-25(40)24(39)20(38)16-42-28)9-11-35-17-34(35)13-12-31(5)27(33(7)10-8-23(44-33)30(3,4)41)19(37)15-32(31,6)21(34)14-18(36)26(29)35/h18-28,36-41H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,25+,26-,27-,28-,31+,32-,33+,34-,35+/m0/s1 VXHVFDQYSSFKAR-VOVRKYFDSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@@H]1CC[C@]23[C@H](C1(C)C)[C@@H](O)C[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C NPC106918 n.a. 2-[(6R,9S,9aR)-9-methyl-3-oxo-1,2,5,6,7,8,9,9a-octahydrobenzo[7]annulen-6-yl]prop-2-enoic acid 5318657 ZINC000033832043 31378 C15H20O3 248.1412445 1.0896 2.78 2.456 3 1 54.37 2 2 18 0 InChI=1S/C15H20O3/c1-9-3-4-11(10(2)15(17)18)7-12-8-13(16)5-6-14(9)12/h8-9,11,14H,2-7H2,1H3,(H,17,18)/t9-,11+,14+/m0/s1 BRMFFEZRHCLFKV-DRCTWCGVSA-N O=C1CC[C@H]2C(=C1)C[C@@H](CC[C@@H]2C)C(=C)C(=O)O NPC106929 n.a. 12-methylidene-2,3,4,5,6,7,8,9,10,11-decahydro-1H-tricyclo[5.3.1.1^{2,6}]dodecane 556729 C13H20 176.1565006 0.3399 2.89 5.487 0 0 0 0 3 13 1 InChI=1S/C13H20/c1-9-12-6-3-7-13(9)11-5-2-4-10(12)8-11/h10-13H,1-8H2 PXWLGDFWHKBCAO-UHFFFAOYSA-N C=C1C2CCCC1C1CC2CCC1 NPC106958 n.a. 4-ethylcyclohexan-1-ol 78293 ZINC000001577376 C8H16O 128.1201151 -1.1183 2.23 2.406 1 1 20.23 1 1 9 0 InChI=1S/C8H16O/c1-2-7-3-5-8(9)6-4-7/h7-9H,2-6H2,1H3 RVTKUJWGFBADIN-UHFFFAOYSA-N CCC1CCC(CC1)O NPC106963 n.a. MOL004214 C23H28O4 368.1987594 0.3948 3.55 5.488 0 1 47.92 3 4 27 1 InChI=1S/C23H28O4/c1-13-16-8-9-20(25-3)22(27-5)17(16)11-15-7-6-14-10-21(26-4)19(24)12-18(14)23(13,15)2/h8-10,12-13,15,24H,6-7,11H2,1-5H3/t13-,15+,23-/m0/s1 FUPJEWGULFOIHV-WXQIDZRNSA-N COc1cc2CC[C@H]3[C@](c2cc1O)(C)[C@@H](C)c1c(C3)c(OC)c(cc1)OC NPC106967 n.a. UNPD187000 C15H22O4 266.1518092 0.9393 2.67 2.897 3 1 55.76 6 1 19 0 InChI=1S/C15H22O4/c1-10(2)14(17)19-9-15(4,18-5)12-7-6-11(3)8-13(12)16/h6-8,10,16H,9H2,1-5H3/t15-/m0/s1 JUQOFHFHZAKXEM-HNNXBMFYSA-N CO[C@](c1ccc(cc1O)C)(COC(=O)C(C)C)C NPC106986 n.a. 51002763 UNPD192279 C20H26O4 330.1831093 1.0163 3.22 3.856 4 1 63.6 1 4 24 0 InChI=1S/C20H26O4/c1-11(2)13-10-19-9-7-14-12(6-5-8-18(14,3)4)16(19)24-17(22)20(19,23)15(13)21/h6,10-11,14,16,23H,5,7-9H2,1-4H3/t14-,16-,19-,20-/m1/s1 XENNDAKNPKZKFC-BGRCLHOASA-N CC(C1=C[C@]23[C@](C1=O)(O)C(=O)O[C@@H]3C1=CCCC([C@@H]1CC2)(C)C)C NPC106992 n.a. (Z)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)-2-methylpent-2-enoic acid 5321104 23876 C15H22O2 234.1619799 1.2869 2.89 5.251 2 1 37.3 4 1 17 1 InChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5- NZSCHTYUGUVLHG-UITAMQMPSA-N OC(=O)/C(=C\CCC1(C)C2CC3C1(C)C3C2)/C NPC1070 n.a. (2S,3S)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 21636084 ZINC000146803900 C30H22O10 542.1212969 -3.9878 3.66 1.324 2 6 173.98 3 6 40 1 InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29-,30+/m1/s1 RNQBLQALVMHBKH-JQYHKRKISA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O NPC107014 n.a. (2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 441476 23127 C6H10O7 194.0426527 -2.4112 1.35 -1.54 7 5 127.45 1 1 13 0 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1 AEMOLEFTQBMNLQ-DTEWXJGMSA-N O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O NPC107015 n.a. 2-methyldecane 23415 ZINC000001571092 40567 C11H24 156.1878008 -0.8482 2.67 6.538 0 0 0 7 0 11 1 InChI=1S/C11H24/c1-4-5-6-7-8-9-10-11(2)3/h11H,4-10H2,1-3H3 CNPVJWYWYZMPDS-UHFFFAOYSA-N CCCCCCCCC(C)C NPC107056 n.a. (2S,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid 13887348 ZINC000014720642 C13H12O9 312.048132 -1.9047 1.9 -0.277 7 5 161.59 7 1 22 0 InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11+/m1/s1 SWGKAHCIOQPKFW-BOCAPUTCSA-N O=C(O[C@@H]([C@H](C(=O)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC10706 n.a. [(8S,9S,10S,11S,14R)-17-[(2R,4S,5S)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-11-yl] acetate 5318945 1257 C32H50O5 514.3658247 2.2741 4.43 5.015 5 2 83.83 7 4 37 1 InChI=1S/C32H50O5/c1-18(2)27(36)23(34)16-19(3)21-10-14-31(8)22(21)17-24(37-20(4)33)28-30(7)13-12-26(35)29(5,6)25(30)11-15-32(28,31)9/h19,23-25,27-28,34,36H,1,10-17H2,2-9H3/t19-,23+,24+,25?,27+,28+,30+,31+,32+/m1/s1 NEZWSGYJWODBOY-YFKXNZDYSA-N CC(=O)O[C@H]1CC2=C(CC[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C(C1CC2)(C)C)C)C)[C@@H](C[C@@H]([C@H](C(=C)C)O)O)C NPC107066 n.a. 11803490 UNPD150530 C42H64O15 808.4245213 -2.9196 4.43 1.4 15 2 168.29 9 8 57 1 InChI=1S/C42H64O15/c1-20-37(44)29(46-6)14-34(51-20)56-39-22(3)53-35(16-31(39)48-8)57-38-21(2)52-33(15-30(38)47-7)54-28-13-24-10-11-25-26(41(24,4)17-27(28)43)12-9-23-18-49-42(5)36(23)32(19-50-42)55-40(25)45/h10,18,20-22,25-39,43-44H,9,11-17,19H2,1-8H3/t20-,21-,22+,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+,36-,37-,38-,39-,41+,42+/m1/s1 BOCRVBHCAQGQNQ-GEVWAFFVSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C NPC107069 n.a. UNPD99101 C22H32O6 392.2198887 1.204 3.22 2.773 6 0 77.66 5 3 28 0 InChI=1S/C22H32O6/c1-14(2)22-12-10-15(19(23)25-4)7-6-11-21(3)17(27-21)9-8-16(20(24)26-5)13-18(22)28-22/h7,13-14,17-18H,6,8-12H2,1-5H3/b15-7-,16-13+/t17-,18-,21-,22+/m1/s1 CMMSHXJIVVKGEQ-NADQPTSTSA-N COC(=O)/C/1=C\CC[C@@]2(C)O[C@@H]2CC/C(=C\[C@@H]2[C@@](CC1)(O2)C(C)C)/C(=O)OC NPC107070 n.a. (5R)-5-(hydroxymethyl)-3-methoxy-6,7-dihydro-5H-dibenzo[3,1-d:4',3'-f][7]annulene-2,9-diol 71620318 UNPD214677 C17H18O4 286.1205091 -1.4092 2.89 2.219 1 3 69.92 2 3 21 0 InChI=1S/C17H18O4/c1-21-17-8-14-11(9-18)3-2-10-6-12(19)4-5-13(10)15(14)7-16(17)20/h4-8,11,18-20H,2-3,9H2,1H3/t11-/m0/s1 OPBSKOXPQSRNGB-NSHDSACASA-N OC[C@@H]1CCc2c(c3c1cc(OC)c(c3)O)ccc(c2)O NPC107075 n.a. UNPD162216 C14H16O2 216.1150298 1.6012 2.78 2.914 2 2 40.46 5 0 16 0 InChI=1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h8-9,14-16H,10-13H2,1H3/b9-8+/t14-/m0/s1 RSXVIHBKQWNVAY-VFNNOXKTSA-N CC#CC#CC#C/C=C/CC[C@@H](CCO)O NPC10709 n.a. UNPD23768 C21H34O3 334.2507949 1.8735 3.44 5.071 3 1 46.53 6 2 24 1 InChI=1S/C21H34O3/c1-7-19(3,23)14-11-16-15(2)9-10-17-20(16,4)12-8-13-21(17,5)18(22)24-6/h7,16-17,23H,1-2,8-14H2,3-6H3/t16-,17+,19+,20+,21+/m0/s1 BVQWLNLTCUTXBO-MIGBRYPXSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC[C@@](C=C)(O)C)C NPC107102 n.a. 5-(1-methoxyethyl)-1,7-dimethyl-9,10-dihydrophenanthrene-2,6-diol 5319432 13917 C19H22O3 298.1568946 0.4373 3.22 3.745 1 2 49.69 2 3 22 0 InChI=1S/C19H22O3/c1-10-9-13-5-6-14-11(2)16(20)8-7-15(14)18(13)17(19(10)21)12(3)22-4/h7-9,12,20-21H,5-6H2,1-4H3 QJSIPUGXYKUMHM-UHFFFAOYSA-N COC(c1c2c(CCc3c2ccc(c3C)O)cc(c1O)C)C NPC107107 n.a. (1S,7S)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde 10067054 43007 C16H24O9 360.1420323 -2.8052 2.23 -1.212 9 5 145.91 4 3 25 0 InChI=1S/C16H24O9/c1-16(22)3-2-8-7(4-17)6-23-14(10(8)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6,8-15,18-22H,2-3,5H2,1H3/t8?,9-,10?,11-,12+,13-,14+,15+,16+/m1/s1 XQUFDDXBHJINGZ-UMWQONCDSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C(C3C2[C@@](C)(O)CC3)C=O)[C@@H]([C@H]([C@@H]1O)O)O NPC107111 n.a. pent-4-enal 16418 C5H8O 84.05751488 0.8055 1.9 1.359 1 0 17.07 3 0 6 0 InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2 QUMSUJWRUHPEEJ-UHFFFAOYSA-N C=CCCC=O NPC107122 n.a. (3E,5E)-3,7-dimethylocta-1,3,5-triene 6434062 15915 C10H16 136.1252005 2.6624 2.56 4.534 0 0 0 3 0 10 0 InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-9H,1H2,2-4H3/b7-6+,10-8+ PMRMCTRIVCIICU-LQPGMRSMSA-N C=C/C(=C/C=C/C(C)C)/C NPC107138 n.a. 6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-ol 535386 C15H24O2 236.17763 1.0012 2.89 1.434 2 2 40.46 2 2 17 0 InChI=1S/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h12-13,16-17H,2,4-9H2,1,3H3 BZCYMOOQNNLDTQ-UHFFFAOYSA-N OCC(=C)C1CCC2(C(=C(C)CC(C2)O)C1)C NPC107144 n.a. 24893576 2208 C37H58O10 662.4029981 -0.6716 4.43 6.036 10 4 144.14 5 8 47 1 InChI=1S/C37H58O10/c1-19(38)44-28-26-27(33(7)14-16-37(46-26,47-33)31(4,5)42)32(6)13-15-36-18-35(36)12-11-23(45-29-25(41)24(40)20(39)17-43-29)30(2,3)21(35)9-10-22(36)34(28,32)8/h20-29,39-42H,9-18H2,1-8H3/t20-,21?,22?,23+,24+,25-,26-,27?,28+,29+,32?,33+,34-,35-,36+,37+/m1/s1 WNDAONQOFISAOL-PFUKGYBLSA-N CC(=O)O[C@H]1[C@@H]2O[C@]3(CC[C@@](C2C2([C@]1(C)C1CCC4[C@@]5([C@@]1(CC2)C5)CC[C@@H](C4(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)(O3)C)C(O)(C)C NPC107149 n.a. UNPD219675 C25H31NO10 505.1947962 -3.3565 3 2.331 11 5 166.22 8 4 36 1 InChI=1S/C25H31NO10/c1-2-14-15-8-9-26(17(23(32)33)10-13-6-4-3-5-7-13)22(31)16(15)12-34-24(14)36-25-21(30)20(29)19(28)18(11-27)35-25/h2-7,12,14-15,17-21,24-25,27-30H,1,8-11H2,(H,32,33)/t14-,15+,17+,18-,19-,20+,21-,24+,25-/m1/s1 KUYOOBCAZIUXQE-UESMOWKJSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1CCN(C2=O)[C@H](C(=O)O)Cc1ccccc1)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC107151 n.a. 4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol 15628171 C13H22O3 226.1568946 0.6822 2.56 0.976 3 3 60.69 2 1 16 0 InChI=1S/C13H22O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,8,11-12,14-16H,7H2,1-4H3/b6-5+ HODWUFMHAGVDJY-AATRIKPKSA-N CC(/C=C/C1=C(C)C(O)C(CC1(C)C)O)O NPC107159 n.a. 2,5,5-trimethylhepta-1,6-dien-4-one 12308603 UNPD105415 C10H16O 152.1201151 2.5466 2.45 2.461 1 0 17.07 4 0 11 0 InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6H,1-2,7H2,3-5H3 UHZJRKGDIXMHFS-UHFFFAOYSA-N C=CC(C(=O)CC(=C)C)(C)C NPC107166 n.a. 2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid 11291664 C23H30O4 370.2144094 3.7098 3.55 6.351 2 2 66.76 7 2 27 1 InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10+ UYLFTJMQPWWDCW-MHWRWJLKSA-N C/C(=C\CCC1(C)C=Cc2c(O1)cc(c(c2O)C(=O)O)C)/CCC=C(C)C NPC107173 n.a. 443457 C19H24O5 332.1623739 -0.072 3 1.909 5 2 83.83 1 5 24 0 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17?,18+,19-/m1/s1 RSQSQJNRHICNNH-WTVOOMFRSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]13[C@H]([C@@H]2C(=O)O)C(C)([C@H](CC1)O)C(=O)O3 NPC107178 n.a. 17-ethyl-10-methyl-3-(methylamino)-2,3,4,7,8,9,11,12,13,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one 5318063 9576 C21H33NO 315.2562147 -0.9767 3.55 4.234 2 1 29.1 2 4 23 0 InChI=1S/C21H33NO/c1-4-15-16-7-8-19-17(18(16)12-20(15)23)6-5-13-11-14(22-3)9-10-21(13,19)2/h5,14-19,22H,4,6-12H2,1-3H3 LRUPHZKESQXHEJ-UHFFFAOYSA-N CCC1C(=O)CC2C1CCC1C2CC=C2C1(C)CCC(C2)NC NPC107180 n.a. (2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(2S,3S)-3-[(S)-hydroxy(phenyl)methyl]oxiran-2-yl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 101026889 ZINC000095919126 21615 C22H26O10 450.152597 -3.4849 2.78 0.917 7 6 161.6 7 4 32 1 InChI=1S/C22H26O10/c1-29-13-8-11(30-22-19(28)18(27)17(26)14(9-23)31-22)7-12(24)15(13)20-21(32-20)16(25)10-5-3-2-4-6-10/h2-8,14,16-28H,9H2,1H3/t14-,16+,17-,18+,19-,20+,21+,22-/m1/s1 LFHSZRTUBXHYFX-SYALNFSTSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)OC)[C@@H]2O[C@H]2[C@H](c2ccccc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC10720 n.a. [(1S,3aS,5S,7R,7aR)-1-(1-acetyloxyethyl)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate 6443977 7715 C23H34O5 390.2406242 1.4846 3.44 3.961 5 0 69.67 8 2 28 0 InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15?,17-,18-,20+,22+,23-/m1/s1 CFUPNMDNSQIWBB-MTLBRCJSSA-N CC/C(=C/C(=O)O[C@H]1C[C@H](C(C)C)[C@@H]2[C@@H](C1=C)CC(=O)[C@@H]2C(OC(=O)C)C)/C NPC107206 n.a. 3-methylcyclotridecan-1-one 3017257 14269 C14H26O 210.1983655 -2.1092 2.89 5.411 1 0 17.07 0 1 15 1 InChI=1S/C14H26O/c1-13-10-8-6-4-2-3-5-7-9-11-14(15)12-13/h13H,2-12H2,1H3 CVMWCRDXSQGRSJ-UHFFFAOYSA-N CC1CCCCCCCCCCC(=O)C1 NPC107217 n.a. UNPD42694 C26H34O9S 521.1845286 -1.2109 3.22 2.526 9 0 139.94 5 6 36 0 InChI=1S/C26H34O9S/c1-14(27)33-22-21(15-4-7-20(28)32-13-15)25(3)11-9-18-19(26(25)23(22)34-26)6-5-16-12-17(35-36(29,30)31)8-10-24(16,18)2/h4,7,13,16-19,21-23H,5-6,8-12H2,1-3H3,(H,29,30,31)/p-1/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 QTUQDUHMDWLQMG-OLRINKBESA-M CC(=O)O[C@H]1[C@H]2O[C@]32[C@]([C@H]1c1ccc(=O)oc1)(C)CC[C@H]1[C@H]3CC[C@H]2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-] NPC107218 n.a. UNPD105049 C21H20O6 368.1259884 -0.6156 3.11 1.686 1 2 85.22 2 4 27 0 InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3/t14-/m0/s1 OTJMSWBNEUNNEW-AWEZNQCLSA-N COc1cc(O)cc2c1C(=O)[C@@H](CO2)c1cc(O)c2c(c1)C=CC(O2)(C)C NPC10722 n.a. 1-deuteriohexadecan-1-one 10776503 27898 C16H32O 240.2453156 -3.8503 3.11 7.984 1 0 17.07 14 0 17 2 InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3/i16D NIOYUNMRJMEDGI-QNLPYAOMSA-N CCCCCCCCCCCCCCCC(=O)[2H] NPC107249 n.a. (1S,5R)-3-(3,5-dichlorophenyl)-1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione 1549061 MOL007486 C13H11Cl2NO2 283.016684 1.7309 2.34 1.986 3 0 37.38 1 3 18 0 InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3/t12-,13+ QXJKBPAVAHBARF-BETUJISGSA-N O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)[C@@]2([C@@]1(C)C2)C NPC107261 n.a. 2,3-dimethoxy-5-(6,7,8-trimethoxy-3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione 44257521 24 C20H22O8 390.1314677 -1.1743 2.78 0.78 4 0 89.52 6 3 28 0 InChI=1S/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3 TZOHVRDKXUMVIU-UHFFFAOYSA-N COC1=C(OC)C(=O)C=C(C1=O)C1COc2c(C1)cc(c(c2OC)OC)OC NPC107263 n.a. [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 100968215 UNPD55323 C28H24O16 616.1064347 -5.5598 2.78 0.666 8 10 273.36 7 5 44 1 InChI=1S/C28H24O16/c29-12-2-1-9(3-13(12)30)26-24(38)22(36)19-14(31)6-11(7-17(19)43-26)42-28-25(39)23(37)21(35)18(44-28)8-41-27(40)10-4-15(32)20(34)16(33)5-10/h1-7,18,21,23,25,28-35,37-39H,8H2/t18-,21-,23+,25-,28-/m1/s1 USBMLXYFQKQZDJ-JXOXKRRHSA-N O[C@H]1[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O)O)O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1cc(O)c(c(c1)O)O NPC107271 n.a. 6325467 12187 C15H26O3 254.1881947 -0.6381 2.78 2.013 3 2 49.69 0 2 18 0 InChI=1S/C15H26O3/c1-8-5-11(16)13-9(8)6-10-12(17)7-15(13,4)18-14(10,2)3/h8-13,16-17H,5-7H2,1-4H3/t8?,9-,10+,11-,12?,13?,15+/m1/s1 HMTVXYYWICMXMY-NSFSPRKNSA-N CC1C[C@H](C2[C@@H]1C[C@H]1C(C[C@]2(C)OC1(C)C)O)O NPC107295 n.a. [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 101676218 UNPD130533 C40H54O13 742.3564418 -1.613 4.43 3.755 10 5 190.67 10 7 53 0 InChI=1S/C40H54O13/c1-38-12-9-24(18-23(38)6-7-27-26(38)10-13-39(2)25(11-14-40(27,39)47)22-17-32(42)50-19-22)52-37-36(46)35(45)34(44)30(53-37)20-51-31(41)8-5-21-15-28(48-3)33(43)29(16-21)49-4/h5,8,15-17,23-27,30,34-37,43-47H,6-7,9-14,18-20H2,1-4H3/b8-5+/t23-,24-,25+,26-,27+,30+,34+,35-,36+,37+,38-,39+,40-/m0/s1 UMPSALOXRRADAP-JCBIKUBLSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C)[C@@H]([C@H]([C@@H]2O)O)O)cc(c1O)OC NPC107299 n.a. [(1R,2R,4E,7S,8S)-4-hydroxy-5-methyl-3,6,12-trioxo-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[9.2.1]tetradeca-4,11(14)-dien-7-yl] acetate 11704081 UNPD128302 C22H26O7 402.1678532 1.8909 3.11 2.217 7 1 106.97 4 2 29 0 InChI=1S/C22H26O7/c1-10(2)15-8-7-14-9-16(29-22(14)27)17(11(3)4)20(26)18(24)12(5)19(25)21(15)28-13(6)23/h9,15-17,21,24H,1,3,7-8H2,2,4-6H3/b18-12+/t15-,16+,17+,21-/m0/s1 KFOAFRGWCVUHFY-XPIXLHGCSA-N CC(=O)O[C@H]1[C@@H](CCC2=C[C@H]([C@H](C(=O)/C(=C(\C1=O)/C)/O)C(=C)C)OC2=O)C(=C)C NPC107322 n.a. MOL007616 C27H32O14 580.1792057 -4.8082 2.89 -1.045 10 8 225.06 6 5 41 1 InChI=1S/C27H32O14/c1-10-20(32)23(35)25(41-26-24(36)22(34)21(33)18(9-28)40-26)27(37-10)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16+,18-,20-,21-,22+,23+,24-,25-,26+,27+/m1/s1 FCCYXTAFESYJMC-GIPPTINQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](CC4=O)c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC107325 n.a. (8aR)-4,8a-dimethyl-6-propan-2-ylidene-1,2,3,5,7,8-hexahydronaphthalene 23425324 UNPD35360 41126 C15H24 204.1878008 2.7692 3.11 4.997 0 0 0 0 2 15 0 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-10H2,1-4H3/t15-/m1/s1 CRIKCAXISSWYRQ-OAHLLOKOSA-N CC1=C2CC(=C(C)C)CC[C@]2(CCC1)C NPC107327 n.a. 5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol 92131 C20H34O 290.2609657 2.5043 3.55 7.244 1 1 20.23 4 2 21 1 InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19?,20+/m0/s1 CECREIRZLPLYDM-OQLBXJDTSA-N C=CC(CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(O)C NPC107328 n.a. [(2R,3S,4R,5R,8R,9S,10S,11S,13R,14S,17R)-4-acetyloxy-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate 21579659 UNPD150429 C28H36O10 532.2308474 -1.5273 3.44 0.94 10 3 156.66 5 5 38 0 InChI=1S/C28H36O10/c1-13(29)37-19-11-26(3)18(24(22(19)32)38-14(2)30)7-6-17-21(26)23(33)25(34)27(4)16(9-10-28(17,27)35)15-5-8-20(31)36-12-15/h5,8,12,16-19,21-24,32-33,35H,6-7,9-11H2,1-4H3/t16-,17-,18+,19-,21-,22+,23+,24-,26+,27+,28+/m1/s1 VUCZVMLURMJYHT-ZBCYOUQISA-N O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)C(=O)[C@@H](O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H](OC(=O)C)[C@@H]([C@@H]2OC(=O)C)O)O NPC107329 n.a. 2-(4-hydroxy-3-methoxyphenyl)-3,5,6,7-tetramethoxychromen-4-one 14376231 UNPD29736 C20H20O8 388.1158176 -1.563 2.78 1.957 2 1 92.68 6 3 28 0 InChI=1S/C20H20O8/c1-23-12-8-10(6-7-11(12)21)17-20(27-5)16(22)15-13(28-17)9-14(24-2)18(25-3)19(15)26-4/h6-9,21H,1-5H3 POJXBGDWJHNLOI-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)OC)O)c(c(=O)c2c(c1OC)OC)OC NPC107334 n.a. (3R,4S,5S,6R)-2-[[5-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 45358109 2004 C15H24O9 348.1420323 -3.9044 2.12 -1.785 9 6 149.07 4 3 24 1 InChI=1S/C15H24O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-2,6-21H,3-5H2/t6?,7?,8?,9-,10?,11-,12+,13-,14?,15?/m1/s1 SXPWHBXTTWFWMH-BIRDSZKRSA-N OC[C@H]1OC(OC2OC=CC3C2C(CO)CC3O)[C@@H]([C@H]([C@@H]1O)O)O NPC107353 n.a. 5321707 20786 C39H48O12 708.314577 1.5091 4.43 6.959 12 0 157.8 14 4 51 3 InChI=1S/C39H48O12/c1-20-29(46-22(3)40)18-28-35(48-24(5)42)34-21(2)30(51-32(45)17-16-27-14-12-11-13-15-27)19-31(47-23(4)41)39(34,10)37(50-26(7)44)36(49-25(6)43)33(20)38(28,8)9/h11-17,28-31,34-37H,2,18-19H2,1,3-10H3/b17-16+/t28?,29-,30-,31-,34-,35+,36+,37-,39+/m0/s1 LNTSYHPESCVWKP-LROHLAKZSA-N CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)C1=C([C@H](CC([C@H]2OC(=O)C)C1(C)C)OC(=O)C)C NPC107373 n.a. [(4S)-4-azaniumyl-4-carboxybutyl]-(diaminomethylidene)azanium 444360 C6H14N4O2 176.1273258 -4.4535 1.46 -2.931 4 5 128.58 6 0 12 0 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+2/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-P OC(=O)[C@H](CCCNC(=[NH2+])N)[NH3+] NPC107382 n.a. [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,7S)-7-hydroxyocta-2,4-dienoate 51693297 ZINC000035456770 C23H32O6 404.2198887 0.8234 3.33 3.712 6 2 93.06 6 3 29 0 InChI=1S/C23H32O6/c1-15(24)9-6-5-7-10-18(25)29-17-13-16-14-28-20(26)23(16,27)22(4)12-8-11-21(2,3)19(17)22/h5-7,10,13,15,17,19,24,27H,8-9,11-12,14H2,1-4H3/b6-5+,10-7+/t15-,17+,19-,22-,23-/m0/s1 GWQSYRUODDDVOT-DBKNHBKHSA-N C[C@@H](C/C=C/C=C/C(=O)O[C@@H]1C=C2COC(=O)[C@@]2([C@@]2([C@@H]1C(C)(C)CCC2)C)O)O NPC107421 n.a. (E,6R)-6-[(2S,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol 46703589 UNPD201838 C30H51BrO6 586.2869015 0.7634 3.99 5.268 6 2 77.38 6 4 37 1 InChI=1S/C30H51BrO6/c1-25(2,32)15-9-16-27(5,33)21-13-18-29(7,35-21)24-11-10-22-28(6,36-24)19-14-23(34-22)30(8)17-12-20(31)26(3,4)37-30/h9,15,20-24,32-33H,10-14,16-19H2,1-8H3/b15-9+/t20-,21+,22-,23-,24-,27-,28+,29+,30+/m1/s1 LNPHICKKKGHENP-HPEILCDZSA-N Br[C@@H]1CC[C@@](OC1(C)C)(C)[C@H]1CC[C@]2([C@H](O1)CC[C@@H](O2)[C@]1(C)CC[C@H](O1)[C@@](C/C=C/C(O)(C)C)(O)C)C NPC10743 n.a. (6R)-6-[(1E,3E)-6-hydroxyhexa-1,3-dienyl]-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6H-thieno[3,2-g][2]benzofuran-8-one 101051392 UNPD95317 C23H26O10S 494.124668 -2.0079 2.78 -0.268 9 6 194.38 8 4 34 1 InChI=1S/C23H26O10S/c24-6-4-2-1-3-5-13-16-14(32-23-20(29)19(28)18(27)15(10-26)33-23)8-11-7-12(9-25)34-21(11)17(16)22(30)31-13/h1-3,5,7-8,13,15,18-20,23-29H,4,6,9-10H2/b2-1+,5-3+/t13-,15-,18-,19+,20-,23-/m1/s1 OGXKMFMUKVXAKQ-DQIHRKPOSA-N OCC/C=C/C=C/[C@H]1OC(=O)c2c1c(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)cc1c2sc(c1)CO NPC107451 n.a. (2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 5318405 10950 C29H38O13 594.2312413 -3.4642 3.22 0.207 7 4 163.99 10 5 42 0 InChI=1S/C29H38O13/c1-34-17-6-13(7-18(35-2)27(17)38-5)25-15-11-40-26(16(15)12-39-25)14-8-19(36-3)28(20(9-14)37-4)42-29-24(33)23(32)22(31)21(10-30)41-29/h6-9,15-16,21-26,29-33H,10-12H2,1-5H3/t15?,16?,21-,22-,23+,24-,25?,26?,29+/m1/s1 WPFUJZSUCOTGBP-IARMRDIWSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)C2OCC3C2COC3c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC107454 n.a. (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile 6451290 22449 C19H25NO10 427.147846 -3.5658 2.34 -0.397 11 6 182.09 6 3 30 2 InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19-/m0/s1 YYYCJNDALLBNEG-YQCIQBACSA-N N#C[C@@H](c1ccccc1)O[C@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC107462 n.a. [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] 1,3-benzodioxole-5-carboxylate 465430 ZINC000100076936 18758 C23H20O7 408.120903 0.1697 3.22 4.083 5 1 99.13 6 4 30 0 InChI=1S/C23H20O7/c1-23(2,11-28-22(27)13-7-8-17-18(9-13)30-12-29-17)10-16-19(24)14-5-3-4-6-15(14)20(25)21(16)26/h3-9,24H,10-12H2,1-2H3 OBJIGRUMXMZJRX-UHFFFAOYSA-N O=C1C(=C(O)c2c(C1=O)cccc2)CC(COC(=O)c1ccc2c(c1)OCO2)(C)C NPC107471 n.a. UNPD106628 C32H32N2O9 588.2107806 -2.3565 3.77 1.595 6 0 120.91 9 6 43 0 InChI=1S/C32H32N2O9/c1-39-20-11-10-18(14-21(20)40-2)26-28(31(37)33-12-6-4-8-24(33)35)27(29(26)32(38)34-13-7-5-9-25(34)36)19-15-22(41-3)30-23(16-19)42-17-43-30/h4-5,8-11,14-16,26-29H,6-7,12-13,17H2,1-3H3/t26-,27-,28+,29- RIXNFSOJXQSBJT-SVBXLRLBSA-N COc1cc(ccc1OC)[C@@H]1[C@@H]([C@H]([C@@H]1C(=O)N1CCC=CC1=O)c1cc(OC)c2c(c1)OCO2)C(=O)N1CCC=CC1=O NPC107473 n.a. (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene 15560278 ZINC000028540947 C15H24 204.1878008 2.3854 3.11 6.298 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12-,13+,15+/m1/s1 MBIPADCEHSKJDQ-PBOSXPJTSA-N C[C@@H]1CCC=C2[C@@]1(C)[C@H]1[C@H](C1(C)C)CC2 NPC107475 n.a. 7-hydroxy-8-[2-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-6-yl]chromen-2-one 56955042 UNPD205547 C24H20O11 484.1005615 -2.1275 2.89 1.124 7 5 172.21 4 5 35 0 InChI=1S/C24H20O11/c25-9-16-20(29)21(30)22(31)24(34-16)33-15-8-14-11(3-6-17(27)32-14)7-12(15)19-13(26)4-1-10-2-5-18(28)35-23(10)19/h1-8,16,20-22,24-26,29-31H,9H2/t16-,20-,21+,22-,24-/m1/s1 NNPSODHWEGYGOP-XQKZCQIMSA-N OC[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2c2c(O)ccc3c2oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O NPC107485 n.a. 3,9-dihydroxy-1-methoxy-[1]benzofuro[3,2-c]chromen-6-one 5318679 ZINC000014778644 11743 C16H10O6 298.047738 -1.2176 2.56 1.508 1 2 89.13 1 4 22 0 InChI=1S/C16H10O6/c1-20-11-5-8(18)6-12-14(11)15-13(16(19)22-12)9-3-2-7(17)4-10(9)21-15/h2-6,17-18H,1H3 OVLUQDOJWGTPHA-UHFFFAOYSA-N COc1cc(O)cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O NPC107488 n.a. UNPD148939 C35H35NO14 693.2057548 -4.5609 3.66 1.881 12 7 226.69 10 7 50 2 InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)23-11-18-3-1-2-4-22(18)36-23)33(49-27)47-20-8-5-17(6-9-20)25-13-24(39)21-10-7-19(38)12-26(21)48-25/h1-12,25,27-31,33-34,36-38,40-42,44H,13-16H2/t25-,27+,28+,29-,30+,31-,33+,34-,35+/m0/s1 PAQGTRMFWIXOKL-KSIMLUOHSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)c1cc2c([nH]1)cccc2 NPC107525 n.a. UNPD47486 C36H57NO4 567.4287593 -2.3231 4.87 11.403 5 2 74.85 22 3 41 2 InChI=1S/C36H57NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(38)40-27-31(35(2,3)39)30-26-37-32-24-28(22-23-29(30)32)25-33-36(4,5)41-33/h13-14,22-24,26,31,33,37,39H,6-12,15-21,25,27H2,1-5H3/b14-13-/t31-,33-/m1/s1 OJZXEJKHGDAIFL-QJBGTNDGSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1ccc(c2)C[C@H]1OC1(C)C NPC10753 n.a. UNPD45873 C16H10O14S2 487.9355469 -2.6596 1.46 -2.46 8 0 220.68 6 4 32 0 InChI=1S/C16H10O14S2/c1-25-11-7(29-31(19,20)21)3-5-9-10-6(15(17)27-13(9)11)4-8(30-32(22,23)24)12(26-2)14(10)28-16(5)18/h3-4H,1-2H3,(H,19,20,21)(H,22,23,24)/p-2 SQSVUJRWTMIUGY-UHFFFAOYSA-L COc1c(cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)OS(=O)(=O)[O-])OC)OS(=O)(=O)[O-] NPC107546 n.a. UNPD31028 C16H18O3 258.1255944 -0.602 2.89 3.099 1 1 38.69 1 3 19 0 InChI=1S/C16H18O3/c1-9-7-12-8-11-5-4-6-13(18-3)15(11)16(17)14(12)10(2)19-9/h4-6,8-10,17H,7H2,1-3H3/t9-,10+/m0/s1 XEEVCZPUHQFUAH-VHSXEESVSA-N COc1cccc2c1c(O)c1c(c2)C[C@@H](O[C@@H]1C)C NPC107557 n.a. UNPD57451 C20H22O4 326.1518092 1.7951 3.22 1.048 4 0 52.6 1 5 24 0 InChI=1S/C20H22O4/c1-10(2)13-5-6-19-15-14(23-17(19)22)7-11(3)8-18(15)9-12(4)16(21)20(13,19)24-18/h8-9,13-15H,1,5-7H2,2-4H3/t13-,14-,15-,18+,19+,20-/m1/s1 HCZKOYIAXQIACP-TYWUSVEKSA-N CC1=C[C@@]23[C@H]4[C@@H](C1)OC(=O)[C@]14[C@](O3)(C(=O)C(=C2)C)[C@H](CC1)C(=C)C NPC107562 n.a. UNPD78686 C25H28O5 408.193674 0.7963 3.66 5.041 2 3 86.99 6 3 30 1 InChI=1S/C25H28O5/c1-16(2)5-4-14-25(3)23(28)15-20-22(30-25)13-11-19(24(20)29)21(27)12-8-17-6-9-18(26)10-7-17/h5-13,23,26,28-29H,4,14-15H2,1-3H3/b12-8+/t23-,25-/m1/s1 SNJAWBNQVIXVSK-RMUZRLKBSA-N CC(=CCC[C@@]1(C)Oc2ccc(c(c2C[C@H]1O)O)C(=O)/C=C/c1ccc(cc1)O)C NPC107567 n.a. (2R,3R)-2-[(1R,3R)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-3-methylcyclopentan-1-one 91747363 33720 C15H24O2 236.17763 0.8008 2.89 3.04 2 0 34.14 4 2 17 0 InChI=1S/C15H24O2/c1-9-5-8-12(17)13(9)14-11(15(14,3)4)7-6-10(2)16/h9,11,13-14H,5-8H2,1-4H3/t9-,11-,13+,14-/m1/s1 ZIRTVHDRHVNBGO-QIRAZROLSA-N CC(=O)CC[C@@H]1[C@@H](C1(C)C)[C@H]1[C@H](C)CCC1=O NPC107598 n.a. ZINC000150351261 C48H67N7O10 901.4949413 -4.4914 4.87 6.303 16 7 261.1 9 5 65 3 InChI=1S/C48H67N7O10/c1-7-28(4)40-45(62)49-29(5)47(64)55-22-12-16-38(55)44(61)53-41(30(6)56)46(63)50-35(24-31-13-9-8-10-14-31)43(60)51-36(25-32-17-19-34(57)20-18-32)48(65)54-21-11-15-37(54)39(58)26-33(23-27(2)3)42(59)52-40/h8-10,13-14,17-20,27-30,33,35-38,40-41,56-57H,7,11-12,15-16,21-26H2,1-6H3,(H,49,62)(H,50,63)(H,51,60)(H,52,59)(H,53,61)/t28-,29-,30+,33-,35-,36+,37+,38+,40-,41+/m0/s1 YXJRHCIFMDKNHR-TYIWICGSSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](CC(C)C)CC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccc(cc2)O)N=C(O)[C@@H](N=C([C@H](N=C([C@@H]2N(C(=O)[C@@H](N=C1O)C)CCC2)O)[C@H](O)C)O)Cc1ccccc1)C NPC107629 n.a. UNPD72307 C20H34O3 322.2507949 0.4093 3.33 3.241 3 3 60.69 2 3 23 0 InChI=1S/C20H34O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h11,14-17,21-23H,5-10,12H2,1-4H3/t14-,15-,16+,17-,19+,20+/m1/s1 QMPZNDBIBKPBLS-UQZPWQSVSA-N OC[C@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)[C@@H](O)CCC1(C)C)O NPC107638 n.a. 97679 UNPD176944 15784 C19H11NO4 317.0688078 -0.6054 3 3.17 1 0 49.81 0 6 24 0 InChI=1S/C19H11NO4/c1-2-12-11-3-4-15-19(24-9-21-15)14(11)7-20-18(12)13-6-17-16(5-10(1)13)22-8-23-17/h1-7H,8-9H2 CNXVDVMAYXLWPD-UHFFFAOYSA-N C1Oc2c(O1)cc1c(c2)ccc2c1ncc1c2ccc2c1OCO2 NPC107648 n.a. ZINC000095908883 C26H30O3 390.2194948 3.503 3.99 7.141 1 1 46.53 5 3 29 1 InChI=1S/C26H30O3/c1-16(2)6-8-19-12-21(13-20(18(19)5)9-7-17(3)4)25-15-24(28)23-11-10-22(27)14-26(23)29-25/h6-7,10-14,25,27H,8-9,15H2,1-5H3/t25-/m1/s1 NTHAXNMCJQHGMF-RUZDIDTESA-N CC(=CCc1cc(cc(c1C)CC=C(C)C)[C@H]1CC(=O)c2c(O1)cc(cc2)O)C NPC107649 n.a. ZINC000095909917 C10H20O6 236.1259884 -2.7705 1.9 -0.3 6 4 99.38 5 1 16 0 InChI=1S/C10H20O6/c1-2-3-4-15-10(6-11)9(14)8(13)7(12)5-16-10/h7-9,11-14H,2-6H2,1H3/t7-,8+,9+,10-/m1/s1 NAJPAGUETSZHOG-XFWSIPNHSA-N CCCCO[C@]1(CO)OC[C@H]([C@@H]([C@@H]1O)O)O NPC107657 n.a. (2E,4E,12Z)-N-(4-methylpentyl)octadeca-2,4,12-trienamide 11222182 ZINC000095914430 17459 C24H43NO 361.334465 0.3451 3.88 10.272 2 1 32.59 17 0 26 2 InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(26)25-22-19-20-23(2)3/h8-9,16-18,21,23H,4-7,10-15,19-20,22H2,1-3H3,(H,25,26)/b9-8-,17-16+,21-18+ OQYWYNYZGPSILS-KVFRDMGPSA-N CCCCC/C=C\CCCCCC/C=C/C=C/C(=NCCCC(C)C)O NPC107662 n.a. (3Z)-7-hydroxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one 10423880 ZINC000038816510 11255 C17H14O4 282.0892089 -0.6462 2.89 3.016 1 1 55.76 2 3 21 0 InChI=1S/C17H14O4/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-9-13(18)4-7-15(16)17(12)19/h2-9,18H,10H2,1H3/b12-8- DLQSYZMPSWHYMW-WQLSENKSSA-N COc1ccc(cc1)/C=C\1/COc2c(C1=O)ccc(c2)O NPC10768 n.a. UNPD82001 C23H28O10 464.1682471 -3.2012 2.89 0.937 5 5 147.3 6 4 33 0 InChI=1S/C23H28O10/c1-29-12-8-16-13(4-6-15(31-16)11-3-5-14(25)18(7-11)30-2)17(9-12)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,15,19-28H,4,6,10H2,1-2H3/t15-,19-,20-,21+,22-,23-/m1/s1 CAHDEOGSDDFSTK-UEFJILAKSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2CC[C@@H](O3)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC107688 n.a. dec-4-ene 88039 C10H20 140.1565006 -0.0704 2.56 5.514 0 0 0 6 0 10 1 InChI=1S/C10H20/c1-3-5-7-9-10-8-6-4-2/h7,9H,3-6,8,10H2,1-2H3 SOVOPSCRHKEUNJ-UHFFFAOYSA-N CCCCCC=CCCC NPC107699 n.a. 2-(bromomethyl)pyrazine 12752238 C5H5BrN2 171.9636103 0.9004 1.68 1.181 2 0 25.78 1 1 8 0 InChI=1S/C5H5BrN2/c6-3-5-4-7-1-2-8-5/h1-2,4H,3H2 VNMORBLLLTZLLT-UHFFFAOYSA-N BrCc1cnccn1 NPC1077 n.a. UNPD51834 C20H26O6 362.1729386 0.8929 3 1.058 6 1 89.9 4 3 26 0 InChI=1S/C20H26O6/c1-9(2)6-15(22)25-14-7-10(3)17-13(21)8-11(4)20(17,24)18-16(14)12(5)19(23)26-18/h8-9,12,14,16,18,24H,6-7H2,1-5H3/t12-,14-,16+,18-,20+/m0/s1 KXARZMGWVGLTJB-RRTUYPMLSA-N CC(CC(=O)O[C@H]1CC(=C2[C@]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)(O)C(=CC2=O)C)C)C NPC107702 n.a. UNPD209928 C23H29NO10 479.1791461 -4.5382 2.78 -0.219 10 5 172.85 9 3 34 0 InChI=1S/C23H29NO10/c1-2-14-15(6-5-13-4-3-7-24(10-13)8-9-25)16(21(30)31)12-32-22(14)34-23-20(29)19(28)18(27)17(11-26)33-23/h2-7,10,12,14-15,17-20,22-23,25-29H,1,8-9,11H2/t14-,15+,17-,18-,19+,20-,22+,23+/m1/s1 FNYPZWBJPFEVFN-BOGWJICJSA-N OCC[n+]1cccc(c1)C=C[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)[O-])O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC107709 n.a. 10546612 2980 C22H34O4 362.2457096 0.7389 3.44 4.151 4 1 63.6 3 4 26 0 InChI=1S/C22H34O4/c1-14(23)26-13-22(25)12-21-10-7-16-19(2,3)18(24)8-9-20(16,4)17(21)6-5-15(22)11-21/h15-17,25H,5-13H2,1-4H3/t15-,16?,17-,20+,21-,22+/m0/s1 PTVDSZPMJVQUCE-XGZQQVNTSA-N CC(=O)OC[C@]1(O)C[C@@]23C[C@@H]1CC[C@H]3[C@]1(C(CC2)C(C)(C)C(=O)CC1)C NPC107712 n.a. UNPD225439 C24H40O4 392.2926598 1.9454 3.66 5.467 4 1 55.76 9 2 28 1 InChI=1S/C24H40O4/c1-7-27-22(28-8-2)14-18(16-25)10-11-19-17(3)20(26)15-21-23(4,5)12-9-13-24(19,21)6/h10,16,19-22,26H,3,7-9,11-15H2,1-2,4-6H3/b18-10+/t19-,20-,21+,24+/m0/s1 YDTXZIZBGGRDRX-YATZXNTPSA-N CCOC(C/C(=C\C[C@H]1C(=C)[C@@H](O)C[C@H]2[C@]1(C)CCCC2(C)C)/C=O)OCC NPC107714 n.a. 101421537 32354 C34H24O9 576.1420323 -3.1532 4.21 3.266 1 6 152.98 2 8 43 1 InChI=1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3/t31-,33-,34+/m0/s1 MINVTMPFZNRNNP-FZCBKRAZSA-N Oc1ccc(c(c1)O)C1=C2C(=C[C@@]3([C@H]([C@H]2c2ccc(cc2O3)O)O)C)c2c(O1)cc(cc2O)c1oc2c(c1)ccc(c2)O NPC10776 n.a. [(2S,3S,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-3-ethenyl-2,10a-dihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 10628761 UNPD29260 C40H46O13 734.2938415 -0.3143 4.43 7.527 13 2 189.03 13 5 53 3 InChI=1S/C40H46O13/c1-9-26-29(52-34(44)24-16-12-10-13-17-24)31-38(7)27(20-28(49-21(2)41)40(31,48)36(46)39(26,8)47)37(5,6)32(51-23(4)43)30(50-22(3)42)33(38)53-35(45)25-18-14-11-15-19-25/h9-19,26-33,47-48H,1,20H2,2-8H3/t26-,27-,28+,29+,30-,31+,32+,33-,38-,39-,40-/m0/s1 DMMVJHQAIBQUJU-JZDFYCIQSA-N C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@@]3(C)[C@@H](OC(=O)c4ccccc4)[C@@H](OC(=O)C)[C@H](C([C@@H]3C[C@H]([C@]2(C(=O)[C@@]1(C)O)O)OC(=O)C)(C)C)OC(=O)C NPC10777 n.a. UNPD215183 C18H22O7 350.136553 -2.3415 2.67 0.353 2 4 108.61 7 2 25 0 InChI=1S/C18H22O7/c1-23-13-5-11(4-12(20)8-13)17(21)14(9-19)10-6-15(24-2)18(22)16(7-10)25-3/h4-8,14,17,19-22H,9H2,1-3H3/t14-,17-/m1/s1 ITQBZHNRENAQGD-RHSMWYFYSA-N COc1cc(O)cc(c1)[C@H]([C@@H](c1cc(OC)c(c(c1)OC)O)CO)O NPC107775 n.a. [(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 14034262 UNPD173326 C20H20O14 484.0853053 -4.5368 2.12 -1.34 8 9 243.9 7 3 34 1 InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)16(28)17(20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16+,17-,20-/m1/s1 BEBILMUEQSTMNU-WRMYNCHHSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O NPC107782 n.a. methyl (E)-2-[(2S,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 10021817 C22H26N2O3 366.1943427 0.3682 3.33 3.159 5 1 54.56 4 4 27 0 InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h4-8,13,17,20,23H,9-12H2,1-3H3/b14-4+,18-13+/t17-,20-/m0/s1 VAMJZLUOKJRHOW-DLTYQINTSA-N CO/C=C(\[C@H]1C[C@@H]2N(C/C/1=C\C)CCc1c2[nH]c2c1cccc2)/C(=O)OC NPC107815 n.a. 3,6,6-trimethylcyclohepta-2,4-dien-1-one 14314225 ZINC000014822333 C10H14O 150.1044651 1.9605 2.45 2.239 1 0 17.07 0 1 11 0 InChI=1S/C10H14O/c1-8-4-5-10(2,3)7-9(11)6-8/h4-6H,7H2,1-3H3 ZANCPCGYQSRSLK-UHFFFAOYSA-N O=C1C=C(C)C=CC(C1)(C)C NPC107821 n.a. (5R,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 101281214 UNPD66832 32342 C30H50O3 458.3759955 2.4675 4.43 7.776 3 2 57.53 4 4 33 1 InChI=1S/C30H50O3/c1-25(2,32)15-9-16-30(8,33)21-12-18-28(6)20(21)10-11-23-27(5)17-14-24(31)26(3,4)22(27)13-19-29(23,28)7/h9,15,20-23,32-33H,10-14,16-19H2,1-8H3/b15-9+/t20-,21+,22+,23-,27+,28-,29-,30+/m1/s1 RSNKEASCSNCXKI-FGDOMUFVSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@](C/C=C/C(O)(C)C)(O)C)C)C NPC107829 n.a. UNPD11909 C27H42O5 446.3032244 0.0165 3.88 4.294 5 4 97.99 5 4 32 0 InChI=1S/C27H42O5/c1-15(2)6-9-24(31)27(5,32)23-8-7-17-16-12-20(28)19-13-21(29)22(30)14-26(19,4)18(16)10-11-25(17,23)3/h12-13,15,17-18,21-24,29-32H,6-11,14H2,1-5H3/t17-,18+,21+,22+,23-,24+,25+,26-,27-/m1/s1 NBEQHHTVOOYUFN-OHXIHUKSSA-N CC(CC[C@@H]([C@@]([C@@H]1CC[C@H]2[C@]1(C)CC[C@H]1C2=CC(=O)C2=C[C@@H]([C@H](C[C@]12C)O)O)(O)C)O)C NPC10783 n.a. (1aS,5S,6S,7bR)-5,6-dihydroxy-3,3,5,7b-tetramethyl-1a,2,4,6-tetrahydro-1H-cyclopropa[h]azulen-7-one 15139400 UNPD102004 C15H22O3 250.1568946 0.8686 2.78 2.495 3 2 57.53 0 3 18 0 InChI=1S/C15H22O3/c1-13(2)5-8-6-14(8,3)10-9(7-13)15(4,18)12(17)11(10)16/h8,12,17-18H,5-7H2,1-4H3/t8-,12+,14+,15-/m0/s1 KTKIBPTZPFNWGI-MKSSDUHQSA-N O=C1[C@@H](O)[C@@](C2=C1[C@]1(C)C[C@@H]1CC(C2)(C)C)(C)O NPC107838 n.a. 3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxychromen-4-one 14237660 ZINC000014559467 C20H16O5 336.0997736 -0.6795 3.11 2.912 1 2 75.99 1 4 25 0 InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)14-10-24-17-9-13(21)8-15(22)18(17)19(14)23/h3-10,21-22H,1-2H3 WTNXJYOYGPGIJK-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)C=CC(O2)(C)C NPC107840 n.a. UNPD194383 C27H30O15 594.1584703 -5.6787 2.78 -0.654 11 9 245.29 6 5 42 2 InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15-,17+,18+,20+,21+,22+,23-,26+,27-/m0/s1 RTATXGUCZHCSNG-SHPOBGNVSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](CO[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@@H]1O)O)O)O NPC107845 n.a. (4S,4aR,7aS,7bR)-4-hydroxy-6,6,7b-trimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,4,4a,5,7a-hexahydrocyclobuta[g]inden-7-one 11795946 UNPD158278 C21H32O8 412.209718 -1.7119 2.89 -1.23 8 5 136.68 4 4 29 0 InChI=1S/C21H32O8/c1-20(2)6-9-13(18(20)27)21(3)5-4-11(21)10(14(9)23)8-28-19-17(26)16(25)15(24)12(7-22)29-19/h9,12-17,19,22-26H,4-8H2,1-3H3/t9-,12-,13-,14+,15-,16+,17-,19-,21+/m1/s1 FZIKXHWNGMNUBK-HRDCDYDISA-N OC[C@H]1O[C@@H](OCC2=C3CC[C@@]3([C@@H]3[C@H]([C@@H]2O)CC(C3=O)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC107852 n.a. (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one 10479222 8841 C30H48O3 456.3603454 1.4742 4.43 7.052 3 2 57.53 1 5 33 1 InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22+,23+,24-,26+,27-,28+,29-,30-/m1/s1 JCGXIYQLRYPHDG-DVAIWGJFSA-N OC[C@@]1(C)CC[C@]2([C@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC107860 n.a. 100967711 UNPD176686 C20H32O2 304.2402303 0.6742 3.44 4.301 2 2 40.46 1 4 22 0 InChI=1S/C20H32O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h15-16,21-22H,1,4-13H2,2-3H3/t15-,16+,17+,18-,19-,20+/m1/s1 DMNRMQZQSQMOKH-YRIPFXIYSA-N OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@](C3)(C(=C)C1)O)C NPC10789 n.a. 6,6,9,12-tetramethylisochromeno[4,3-c]quinolin-11-one 5321951 UNPD76725 2227 C20H19NO2 305.1415788 0.3749 3.33 5.83 3 0 29.54 0 4 23 1 InChI=1S/C20H19NO2/c1-12-9-10-15-14(11-12)17-18(23-20(15,2)3)13-7-5-6-8-16(13)21(4)19(17)22/h5-11H,1-4H3 OSBHLKXCNYMURI-UHFFFAOYSA-N Cc1ccc2c(c1)c1c(OC2(C)C)c2ccccc2n(c1=O)C NPC107899 n.a. UNPD26048 C55H88O24 1132.566554 -4.9067 4.87 2.29 24 12 369.2 14 9 79 3 InChI=1S/C55H88O24/c1-23-32(59)35(62)40(67)46(73-23)78-42-36(63)34(61)27(20-56)74-47(42)79-43-38(65)37(64)41(44(68)70-8)77-48(43)75-30-13-14-52(4)28(53(30,5)22-57)12-15-55(7)29(52)11-10-24-25-18-50(2,49(69)71-9)19-31(51(25,3)16-17-54(24,55)6)76-45-39(66)33(60)26(58)21-72-45/h10,23,25-43,45-48,56-67H,11-22H2,1-9H3/t23-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36-,37-,38-,39+,40+,41-,42+,43+,45-,46-,47-,48+,50-,51+,52-,53+,54+,55+/m0/s1 ABLJNBWEDZHMJQ-XKBTUAFESA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(C[C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C(=O)OC)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC107907 n.a. 6324872 352 C36H54O10 646.3716979 -1.1941 4.32 4.156 10 4 144.14 5 8 46 0 InChI=1S/C36H54O10/c1-18(37)44-31(4,5)27-20-8-9-22-32(6)14-15-35-17-34(35)13-12-24(43-28-26(40)25(39)19(38)16-42-28)30(2,3)21(34)10-11-23(35)33(32,7)29(41)36(22,45-20)46-27/h11,19-22,24-29,38-41H,8-10,12-17H2,1-7H3/t19-,20?,21?,22?,24+,25+,26-,27+,28+,29?,32-,33?,34-,35+,36?/m1/s1 UXFGCQAPZOJGMS-IHAHCOSYSA-N CC(=O)OC([C@H]1OC23OC1CCC3[C@@]1(C(C2O)(C)C2=CCC3[C@@]4([C@@]2(CC1)C4)CC[C@@H](C3(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C)(C)C NPC107909 n.a. (5R,5aR,8aS,9R)-5-ethoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one 129404 UNPD127464 C24H26O8 442.1627678 -0.8417 3.22 2.201 3 0 81.68 6 5 32 0 InChI=1S/C24H26O8/c1-5-29-22-14-9-17-16(31-11-32-17)8-13(14)20(21-15(22)10-30-24(21)25)12-6-18(26-2)23(28-4)19(7-12)27-3/h6-9,15,20-22H,5,10-11H2,1-4H3/t15-,20+,21+,22-/m0/s1 STGBBEULPHACPI-RGXPITOMSA-N CCO[C@@H]1[C@H]2COC(=O)[C@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)OC NPC107948 n.a. UNPD128822 C15H20O3 248.1412445 1.5893 2.78 3.739 2 1 46.53 5 1 18 0 InChI=1S/C15H20O3/c1-5-11(3)15(17)18-14-8-10(2)6-7-13(14)12(4)9-16/h5-8,12,16H,9H2,1-4H3/b11-5-/t12-/m1/s1 WLQGAANKDYIUIO-DKRCXCIFSA-N OC[C@H](c1ccc(cc1OC(=O)/C(=C\C)/C)C)C NPC107949 n.a. (2R,3R)-6-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid 24177556 C27H22O12 538.1111261 -2.6612 3.11 2.782 6 6 200.28 9 4 39 1 InChI=1S/C27H22O12/c28-16-5-1-14(9-18(16)30)11-22(26(33)34)37-23(32)8-3-13-2-7-20-21(10-13)39-25(27(35)36)24(38-20)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-31H,11H2,(H,33,34)(H,35,36)/b8-3+/t22?,24-,25-/m1/s1 KPKHMGUZUPELJC-OEKAYNNHSA-N O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc2c(c1)O[C@H]([C@H](O2)c1ccc(c(c1)O)O)C(=O)O NPC107956 n.a. [(1R,4Z,6R,7S,11Z)-4-ethenyl-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadeca-4,11-dien-7-yl] acetate 5284370 UNPD27718 C21H27NO7 405.1787522 0.7179 2.89 1.228 8 0 99.21 3 2 29 0 InChI=1S/C21H27NO7/c1-6-15-11-13(2)21(4,29-14(3)23)20(26)27-12-16-7-9-22(5)10-8-17(18(16)24)28-19(15)25/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-,16-7-/t13-,17-,21+/m1/s1 LIEIOJNANXUNDT-WIOQBUNOSA-N C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C NPC107957 n.a. 17-[2-hydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 11968564 25597 C53H88O22 1076.576724 -4.3983 4.87 2.703 22 13 353.9 16 8 75 3 InChI=1S/C53H88O22/c1-24(2)9-8-15-53(67,23-69-45-40(64)38(62)35(59)29(19-54)71-45)27-12-16-50(6)26(27)10-11-32-51(50,7)17-13-31-49(4,5)33(14-18-52(31,32)22-56)73-48-44(75-46-41(65)37(61)34(58)25(3)70-46)43(28(57)21-68-48)74-47-42(66)39(63)36(60)30(20-55)72-47/h9,22,25-48,54-55,57-67H,8,10-21,23H2,1-7H3/t25-,26?,27?,28-,29+,30+,31?,32?,33?,34-,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-,50?,51?,52?,53?/m0/s1 JDQRFARSVKIANC-ZAZRCREZSA-N OC[C@H]1O[C@@H](OCC(C2CCC3(C2CCC2C3(C)CCC3C2(C=O)CCC(C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC107975 n.a. 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-ol 368982 21055 C12H14N2O 202.1106131 -1.033 2.45 1.261 2 3 48.05 0 3 15 0 InChI=1S/C12H14N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6-7,13-15H,4-5H2,1H3 AZTMWIPCEFFOJD-UHFFFAOYSA-N Oc1ccc2c(c1)[nH]c1c2CCNC1C NPC10798 n.a. (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,14-tetramethyl-1,2,3,5,6,7,9,10,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 11968560 9150 C53H90O23 1094.587289 -4.6446 4.76 2.067 23 15 377.29 16 8 76 3 InChI=1S/C53H90O23/c1-22(2)9-8-14-53(7,76-48-44(68)40(64)37(61)31(73-48)21-69-46-42(66)38(62)34(58)28(18-54)70-46)25-13-16-52(6)33(25)27(57)17-26-23-10-11-32(50(3,4)24(23)12-15-51(26,52)5)74-49-45(41(65)36(60)30(20-56)72-49)75-47-43(67)39(63)35(59)29(19-55)71-47/h9,23-49,54-68H,8,10-21H2,1-7H3/t23?,24?,25?,26?,27?,28-,29-,30-,31-,32?,33?,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,51?,52?,53?/m1/s1 GWGMUMCHLXLHTC-QWTSXOHBSA-N OC[C@H]1O[C@@H](OC2CCC3C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC107983 n.a. 3-[(2R,3S)-7-hydroxy-2,3-dimethyl-8-(3-methylbut-2-enyl)-8-(5-methyl-2-propan-2-ylidenehexyl)-4,5-dioxo-2,3,4a,8a-tetrahydrochromen-6-yl]-3-phenylpropanoic acid 5319381 31518 C35H48O6 564.3450893 3.0074 4.65 7.814 6 2 100.9 11 3 41 2 InChI=1S/C35H48O6/c1-20(2)14-15-26(22(5)6)19-35(17-16-21(3)4)33(40)29(27(18-28(36)37)25-12-10-9-11-13-25)32(39)30-31(38)23(7)24(8)41-34(30)35/h9-13,16,20,23-24,27,30,34,40H,14-15,17-19H2,1-8H3,(H,36,37)/t23-,24+,27?,30?,34?,35?/m0/s1 ILSGLZWPFKZZKT-MPZLLJQUSA-N CC(CCC(=C(C)C)CC1(CC=C(C)C)C2O[C@H](C)[C@@H](C(=O)C2C(=O)C(=C1O)C(c1ccccc1)CC(=O)O)C)C NPC107991 n.a. nonacosan-2-one 547858 UNPD163099 15660 C29H58O 422.4487665 -7.3678 4.54 14.663 1 0 17.07 26 0 30 2 InChI=1S/C29H58O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)30/h3-28H2,1-2H3 LSNQHUIPBPTUCQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C NPC107996 n.a. [(3aR,4S,6E,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate 102004890 C24H30O9 462.1889825 1.6915 3.11 0.969 9 1 125.43 9 2 33 0 InChI=1S/C24H30O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,19-22,25H,3,7,9,11-12H2,1-2,4-5H3/b13-8+,14-10+,18-6+/t19-,20+,21-,22-/m0/s1 HPWMABTYJYZFLK-GOMZETCQSA-N OC/C=C(/C(=O)O[C@H]1C/C(=C\C[C@@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/COC(=O)C)\C NPC108008 n.a. MOL004579 C16H14O6 302.0790382 -2.0581 2.56 1.081 2 3 96.22 2 3 22 0 InChI=1S/C16H14O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,15-18,20H,1H3/t15-,16-/m0/s1 CKDYDMSDCNQHEB-HOTGVXAUSA-N COc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O NPC10802 n.a. 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S)-4-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one 57396079 UNPD139019 C32H38O18 710.2058144 -6.2034 3 -1.751 14 9 272.98 11 6 50 3 InChI=1S/C32H38O18/c1-43-15-4-2-14(3-5-15)17-8-44-19-7-16(6-18(34)21(19)22(17)35)49-28-25(38)24(37)23(36)20(50-28)9-45-29-27(40)32(42,12-47-29)13-48-30-26(39)31(41,10-33)11-46-30/h2-8,20,23-30,33-34,36-42H,9-13H2,1H3/t20-,23-,24+,25-,26+,27+,28-,29-,30+,31-,32+/m1/s1 CKLMBUIIPNQRLI-DJSJNSIOSA-N COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O NPC108032 n.a. UNPD132510 C15H24 204.1878008 1.8086 3.11 6.546 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-11-6-5-8-14(4)12-7-9-15(11,14)10-13(12,2)3/h12H,1,5-10H2,2-4H3/t12-,14+,15+/m0/s1 BUDWHMNUSAOQBI-NWANDNLSSA-N C=C1CCC[C@]2([C@]31CC[C@H]2C(C3)(C)C)C NPC108036 n.a. (5S)-3-[(3R)-3-hydroxybutyl]-2,4,4-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-one 10937964 UNPD70815 22113 C19H32O8 388.209718 -1.5388 2.67 -1.078 8 5 136.68 6 2 27 0 InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)12(22)7-14(19(11,3)4)27-18-17(25)16(24)15(23)13(8-20)26-18/h9,13-18,20-21,23-25H,5-8H2,1-4H3/t9-,13-,14+,15-,16+,17-,18+/m1/s1 AJXYNZCNGHTKHQ-NBBQBKSFSA-N OC[C@H]1O[C@@H](O[C@H]2CC(=O)C(=C(C2(C)C)CC[C@H](O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC108040 n.a. 5318071 9584 C29H46N2O2 454.3559287 1.9154 4.21 5.058 4 0 32.78 5 5 33 1 InChI=1S/C29H46N2O2/c1-19(2)7-12-27(32)33-26-16-25-23(24-11-9-21-17-31(6)18-29(21,24)26)10-8-20-15-22(30(4)5)13-14-28(20,25)3/h7-8,21-26H,9-18H2,1-6H3 GZIHCSJHMIRZCP-UHFFFAOYSA-N CN1CC2C3(C1)C(OC(=O)CC=C(C)C)CC1C(C3CC2)CC=C2C1(C)CCC(C2)N(C)C NPC108042 n.a. 6-[(3,3-dimethyloxiran-2-yl)methyl]-5,7-dimethoxychromen-2-one 5316354 588 C16H18O5 290.1154237 0.6184 2.67 2.168 2 0 57.29 4 3 21 0 InChI=1S/C16H18O5/c1-16(2)13(21-16)7-10-11(18-3)8-12-9(15(10)19-4)5-6-14(17)20-12/h5-6,8,13H,7H2,1-4H3 DZSSBQWTSOMKDI-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c(c1CC1OC1(C)C)OC NPC108047 n.a. 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione 11455270 UNPD163220 C32H19N3O5 525.1324707 -2.3791 4.1 5.324 8 4 128.04 3 8 40 1 InChI=1S/C32H19N3O5/c36-28-27(21-15-35-24-12-6-3-9-18(21)24)32(40-31(28)39)29(37)25(19-13-33-22-10-4-1-7-16(19)22)26(30(32)38)20-14-34-23-11-5-2-8-17(20)23/h1-15,33-36H HODDPEOUHGCZAP-UHFFFAOYSA-N O=C1OC2(C(=C1O)c1c[nH]c3c1cccc3)C(=O)C(=C(C2=O)c1c[nH]c2c1cccc2)c1c[nH]c2c1cccc2 NPC108058 n.a. 11099201 689 C20H30O3 318.2194948 0.1505 3.33 3.628 3 2 49.69 0 3 23 0 InChI=1S/C20H30O3/c1-12-8-18-9-13(12)4-5-15(18)19-6-7-20(22,23-11-19)17(2,3)16(19)14(21)10-18/h13-16,21-22H,1,4-11H2,2-3H3/t13-,14+,15+,16+,18+,19+,20-/m0/s1 IZKLRFJACWWWBZ-GYNABYOXSA-N O[C@@H]1C[C@@]23CC(=C)[C@H](C2)CC[C@H]3[C@@]23[C@H]1C(C)(C)[C@](CC2)(OC3)O NPC108091 n.a. (5S,8R)-9,9-dimethyl-8-(3-oxobutyl)-2-oxaspiro[4.4]nonane-1,7-dione 100947293 UNPD124540 C14H20O4 252.1361591 0.3833 2.56 0.797 4 0 60.44 3 2 18 0 InChI=1S/C14H20O4/c1-9(15)4-5-10-11(16)8-14(13(10,2)3)6-7-18-12(14)17/h10H,4-8H2,1-3H3/t10-,14+/m0/s1 SMSUDEVOFTXETG-IINYFYTJSA-N CC(=O)CC[C@H]1C(=O)C[C@]2(C1(C)C)CCOC2=O NPC108100 n.a. methyl (2Z)-2-(3-hydroxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate 54699186 ZINC000016892484 32223 C19H14O5 322.0841235 -0.5454 3 6.984 5 1 72.83 4 3 24 1 InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15- OMZRMXULWNMRAE-ICFOKQHNSA-N COC(=O)/C(=C/1\OC(=O)C(=C1O)c1ccccc1)/c1ccccc1 NPC108109 n.a. ZINC000085852509 C19H18O5 326.1154237 -0.5658 3 2.764 1 2 75.99 6 2 24 0 InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3-,8-4- ISIMGBQRFXXNON-VHOZIDCHSA-N COc1cc(/C=C\C(=O)/C=C\c2ccc(c(c2)OC)O)ccc1O NPC108112 n.a. (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-4,5-diacetyloxy-3-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 21637700 UNPD37929 C50H78O18 966.5188157 -1.922 4.98 5.12 18 7 266.66 12 8 68 4 InChI=1S/C50H78O18/c1-24-34(55)39(67-41-36(57)38(65-26(3)53)30(22-62-41)64-25(2)52)37(58)42(63-24)68-40-35(56)29(54)21-61-43(40)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51,54-58H,11-23H2,1-9H3,(H,59,60)/t24-,28-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39+,40+,41-,42-,43-,46-,47-,48+,49+,50-/m0/s1 YWTUZIXCNQDLDQ-LODRMGMJSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)OC(=O)C)OC(=O)C)O)O)O NPC108133 n.a. MOL007705 C23H28O9 448.1733325 -1.8858 3 1.09 5 4 142.75 13 2 32 1 InChI=1S/C23H28O9/c1-30-18-12-14(4-6-20(25)26)10-16(22(18)28)17-11-15(13-19(31-2)23(17)29)5-7-21(27)32-9-3-8-24/h10-13,24,28-29H,3-9H2,1-2H3,(H,25,26) SMNHRWVXAVAVQF-UHFFFAOYSA-N OCCCOC(=O)CCc1cc(OC)c(c(c1)c1cc(CCC(=O)O)cc(c1O)OC)O NPC108137 n.a. UNPD187116 C95H70O62 2202.232459 -18.0565 5.09 -3.029 29 35 1043.5 21 17 157 3 InChI=1S/C95H70O62/c96-32-1-18(2-33(97)53(32)111)82(129)142-15-43-75(69(127)70(128)93(140)145-43)150-91(138)30-13-41(105)59(117)67(125)73(30)149-72-29-9-23(51(109)66(72)124)48-26(12-40(104)58(116)63(48)121)88(135)154-79-77-45(147-95(81(79)156-90(29)137)157-84(131)20-5-36(100)55(113)37(101)6-20)17-144-85(132)28-8-22(47-24(86(133)151-77)10-38(102)57(115)62(47)120)50(108)65(123)71(28)148-74-31(14-42(106)60(118)68(74)126)92(139)152-76-44(16-143-83(130)19-3-34(98)54(112)35(99)4-19)146-94(141)80-78(76)153-87(134)25-11-39(103)56(114)61(119)46(25)21-7-27(89(136)155-80)52(110)64(122)49(21)107/h1-14,43-45,69-70,75-81,93-128,140-141H,15-17H2/t43-,44-,45-,69-,70-,75-,76-,77-,78+,79+,80-,81-,93-,94-,95+/m1/s1 ZYXIYSCDSORTGU-MAAJQORQSA-N O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1cc(O)c(c(c1Oc1c2cc(c(c1O)O)c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@@H](OC2=O)[C@@H](O[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1cc(C(=O)OC2)c(Oc2c(cc(c(c2O)O)O)C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@H]([C@H]3[C@H]2OC(=O)c2cc(O)c(c(c2c2cc(C(=O)O3)c(O)c(c2O)O)O)O)O)c(c1O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O NPC108167 n.a. (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(1R,2S)-1-hydroxy-2-[4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(4-hydroxyphenyl)ethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 21586804 UNPD78648 C40H44O17 796.2578499 -6.4294 3.99 2.13 11 13 299.91 12 6 57 3 InChI=1S/C40H44O17/c41-16-28-33(48)35(50)37(52)39(56-28)54-26-13-21(12-24(45)14-26)32(47)31(19-5-9-23(44)10-6-19)30-20(4-1-18-2-7-22(43)8-3-18)11-25(46)15-27(30)55-40-38(53)36(51)34(49)29(17-42)57-40/h1-15,28-29,31-53H,16-17H2/b4-1+/t28-,29-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1 QRDUDVLKPHGKLK-JGQDWPFYSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2[C@@H]([C@H](c2cc(O)cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC108172 n.a. (3R,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 40567592 UNPD45329 C30H50O 426.3861662 3.8675 4.65 10.21 1 1 20.23 4 4 31 1 InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26-,28-,29+,30-/m1/s1 CAHGCLMLTWQZNJ-JCOWFARTSA-N CC(=CCC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)C)C NPC108175 n.a. 118701202 C34H47NO10 629.3199967 -2.0624 3.99 0.866 11 2 133.22 11 7 45 2 InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25?,26+,27-,28?,29-,31+,32+,33-,34+/m1/s1 PHDZNMWTZQPAEW-RIUBKXLISA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H](C2)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC NPC108186 n.a. UNPD109774 C58H94O27 1222.598248 -6.9052 4.87 -0.621 27 15 422.05 14 11 85 3 InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50-,51+,53+,54+,55-,56+,57-,58+/m1/s1 JPEQATLMKATGAQ-IHDZDYQGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC108197 n.a. UNPD100601 C41H52N2O10 732.3621959 -1.1067 4.65 1.962 10 4 166.3 7 6 53 0 InChI=1S/C41H52N2O10/c1-11-12-13-41(6,50)29-17-26(44)30-19(2)14-24-32(38(30)53-29)37(48)33-31(36(24)47)22(27-16-25(42(7)8)34(45)20(3)51-27)15-23(35(33)46)28-18-40(5,43(9)10)39(49)21(4)52-28/h11-12,14-15,17,20-21,25,27-28,34,39,45-46,49-50H,13,16,18H2,1-10H3/b12-11-/t20-,21+,25-,27+,28+,34-,39+,40+,41+/m1/s1 DLPLQQIGUXGBEC-KBKWBBIRSA-N C/C=C\C[C@@](c1cc(=O)c2c(o1)c1c(cc2C)C(=O)c2c(C1=O)c(O)c(cc2[C@H]1O[C@H](C)[C@H]([C@@H](C1)N(C)C)O)[C@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)N(C)C)O)(O)C NPC108199 n.a. UNPD129547 C36H36O17 740.1952497 -6.9282 3.55 -0.943 7 13 299.91 6 7 53 1 InChI=1S/C36H36O17/c37-11-25-29(47)30(48)31(49)36(51-25)53-35-28(26-21(44)7-14(38)8-24(26)50-33(35)13-2-4-17(40)20(43)6-13)27-22(45)10-18(41)15-9-23(46)32(52-34(15)27)12-1-3-16(39)19(42)5-12/h1-8,10,23,25,28-33,35-49H,9,11H2/t23-,25+,28-,29-,30-,31+,32+,33+,35-,36-/m0/s1 MLAXDMFACGRWAX-GYIRLXCFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](c3c(O)cc(c4c3O[C@@H]([C@H](C4)O)c3ccc(c(c3)O)O)O)c3c(O)cc(cc3O[C@@H]2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@H]1O)O)O NPC108201 n.a. 15329767 UNPD60739 C40H64O6 640.4702898 3.5802 5.2 7.236 6 4 99.38 4 5 46 1 InChI=1S/C40H64O6/c1-13-27(3)37(41)25-29-33(9)19-15-17-31(5,6)39(33,43)24-22-36(29,12)46-38(42,28(4)14-2)26-30-34(10)20-16-18-32(7,8)40(34,44)23-21-35(30,11)45-37/h13-14,29-30,41-44H,1-4,15-26H2,5-12H3/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1 HPZIYQOGYQSBFK-BCOYKWESSA-N C=CC(=C)[C@@]1(O)C[C@H]2[C@@](C)(CC[C@@]3([C@]2(C)CCCC3(C)C)O)O[C@@](C[C@H]2[C@@](O1)(C)CC[C@@]1([C@]2(C)CCCC1(C)C)O)(O)C(=C)C=C NPC108203 n.a. UNPD30051 C15H18O3 246.1255944 0.3139 2.78 2.866 1 0 35.51 3 3 18 0 InChI=1S/C15H18O3/c1-11-7-13(17-9-11)8-15(2)5-3-14(18-15)12-4-6-16-10-12/h4,6-7,9-10,14H,3,5,8H2,1-2H3/t14-,15-/m0/s1 LMSPQIDVRZANSJ-GJZGRUSLSA-N Cc1coc(c1)C[C@]1(C)CC[C@H](O1)c1cocc1 NPC108211 n.a. (2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol 44257194 UNPD72277 C17H18O5 302.1154237 -1.4543 2.78 2.045 0 2 68.15 3 3 22 0 InChI=1S/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-13(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1 NMMYBAVYBMEWOL-AWEZNQCLSA-N COc1ccc(cc1OC)[C@@H]1CCc2c(O1)cc(cc2O)O NPC108212 n.a. (2S,3R,4S,5S,6R)-2-[4-[(Z)-2-[3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 16040017 UNPD92541 C32H42O18 714.2371145 -6.1538 3 0.112 15 12 298.14 11 5 50 3 InChI=1S/C32H42O18/c33-10-18-21(36)24(39)27(42)30(48-18)45-15-5-3-13(4-6-15)1-2-14-7-16(46-31-28(43)25(40)22(37)19(11-34)49-31)9-17(8-14)47-32-29(44)26(41)23(38)20(12-35)50-32/h1-9,18-44H,10-12H2/b2-1-/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30-,31-,32-/m1/s1 KDOFKKLQXVZPRN-YTZOEHMTSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C\c2cc(cc(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC108221 n.a. ZINC000070455152 C19H21NO3 311.1521435 -0.4816 3.11 3.861 2 0 38.77 5 3 23 0 InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1-,8-4+,9-5+ DLKOUKNODPCIHZ-RSZQDEMGSA-N O=C(N1CCCCC1)/C=C/C=C\C=C\c1ccc2c(c1)OCO2 NPC108229 n.a. (3R,3aR,5aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene 5317335 24411 C30H50 410.3912516 3.7263 4.76 13.955 0 0 0 1 5 30 1 InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23?,24?,25-,27-,28-,29-,30+/m1/s1 ZHDRLFGZQZCZKX-QNTBECTDSA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2C1CCC1[C@]2(C)CCCC1(C)C)C)C NPC108231 n.a. [2-(3,4-dihydroxyphenyl)-6-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 5320714 31843 C37H30O16 730.1533849 -6.193 3.77 0.987 3 12 287.52 6 7 53 1 InChI=1S/C37H30O16/c38-16-9-22(43)29-27(10-16)52-36(14-2-4-19(40)21(42)6-14)34(49)31(29)30-23(44)12-26-17(32(30)47)11-28(35(51-26)13-1-3-18(39)20(41)5-13)53-37(50)15-7-24(45)33(48)25(46)8-15/h1-10,12,28,31,34-36,38-49H,11H2 DWTOBCBYINHWCP-UHFFFAOYSA-N Oc1cc(O)c2c(c1)OC(C(C2c1c(O)cc2c(c1O)CC(C(O2)c1ccc(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)c1ccc(c(c1)O)O NPC108232 n.a. 1-[(3S,8S,13R,14R)-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 5317416 7991 C21H32O4 348.2300595 -0.889 3.33 1.332 4 3 77.76 1 4 25 0 InChI=1S/C21H32O4/c1-13(22)16-6-11-21(25)19(16,3)9-7-17-18(2)8-5-15(23)12-14(18)4-10-20(17,21)24/h4,15-17,23-25H,5-12H2,1-3H3/t15-,16?,17?,18?,19+,20-,21+/m0/s1 ZQBLOEFPHMRSSU-OEPBDXGHSA-N O[C@H]1CCC2(C(=CC[C@@]3(C2CC[C@]2([C@]3(O)CCC2C(=O)C)C)O)C1)C NPC108234 n.a. 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carboxylic acid 101939212 ZINC000013481218 15069 C16H10O6 298.047738 -1.2795 2.56 2.465 4 2 100.9 2 3 22 0 InChI=1S/C16H10O6/c1-22-15-11-9(6-10(17)12(15)16(20)21)13(18)7-4-2-3-5-8(7)14(11)19/h2-6,17H,1H3,(H,20,21) HOWXBCDFXNIUJX-UHFFFAOYSA-N COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C(=O)O)O NPC108265 n.a. [(1S,4aR,6S,7R,7aR)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-6-yl] (E)-3-phenylprop-2-enoate 101599956 ZINC000095911978 32314 C25H30O11 506.1788118 -3.113 3 2.874 11 5 172.21 8 4 36 1 InChI=1S/C25H30O11/c1-13-16(34-18(28)8-7-14-5-3-2-4-6-14)9-25(32)15(10-26)12-33-23(19(13)25)36-24-22(31)21(30)20(29)17(11-27)35-24/h2-8,10,12-13,16-17,19-24,27,29-32H,9,11H2,1H3/b8-7+/t13-,16-,17+,19-,20+,21-,22+,23-,24-,25-/m0/s1 OGMPPLUGEMUXPE-LFPAWMDDSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@H](C)[C@H](C3)OC(=O)/C=C/c2ccccc2)O)C=O)[C@@H]([C@H]([C@@H]1O)O)O NPC108266 n.a. methyl 1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylate 164381 C20H20O5 340.1310737 -0.5911 3.11 2.639 5 0 69.67 2 4 25 0 InChI=1S/C20H20O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3 QRDSRFIUTJVJAD-UHFFFAOYSA-N COC(=O)C1(C)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OCC2C NPC10827 n.a. 18502774 C20H22O6 358.1416384 -0.0653 3 2.488 5 1 85.97 1 3 26 0 InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13?,14-,15?,18+,19+,20-/m0/s1 AALLCALQGXXWNA-IWSQLXGASA-N O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1(C2C2C=C[C@]1(O)C(=O)O2)C)C)c1cocc1 NPC108287 n.a. [(E)-2-[(3S,4R,5S,7R)-7-methoxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate 11362444 ZINC000086043382 C26H38O5 430.2719243 3.0749 3.77 4.109 5 0 61.83 10 2 31 0 InChI=1S/C26H38O5/c1-17(2)9-8-11-26(6)15-23(29-7)20-16-31-22(14-19(5)27)25(20)21(26)10-12-30-24(28)13-18(3)4/h9-10,12-13,21-23H,8,11,14-16H2,1-7H3/b12-10+/t21-,22-,23+,26-/m0/s1 OKVYNVXFESMJAD-RAJJPZKFSA-N CO[C@@H]1C[C@](C)(CCC=C(C)C)[C@H](C2=C1CO[C@H]2CC(=O)C)/C=C/OC(=O)C=C(C)C NPC108292 n.a. (3E)-3-[2-[(1R,3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one 21601997 UNPD182632 C20H28O4 332.1987594 0.889 3.22 3.383 4 1 63.6 2 3 24 0 InChI=1S/C20H28O4/c1-12-14(7-6-13-8-11-24-18(13)23)20(4)10-5-9-19(2,3)17(20)16(22)15(12)21/h6,14-15,17,21H,1,5,7-11H2,2-4H3/b13-6+/t14-,15+,17-,20+/m0/s1 LAIHLMZBILKPIA-VDNUWSFTSA-N O[C@@H]1C(=C)[C@H](C/C=C/2\CCOC2=O)[C@@]2([C@@H](C1=O)C(C)(C)CCC2)C NPC108303 n.a. UNPD216308 C34H32O11 616.1944618 -3.916 3.99 4.256 5 8 189.53 7 6 45 1 InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-20(12-23(38)14-25)29-28-19(4-1-17-2-7-21(36)8-3-17)11-24(39)15-26(28)44-33(29)18-5-9-22(37)10-6-18/h1-15,27,29-42H,16H2/b4-1+/t27-,29-,30-,31+,32-,33-,34-/m1/s1 FEAOPDJXSSIJJA-XPGFUGNWSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)[C@H]2[C@H](Oc3c2c(/C=C/c2ccc(cc2)O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC108309 n.a. 193710 32817 C13H23NO 209.1779644 2.67 0 0 17.07 0 3 15 0 InChI=1S/C13H23NO/c1-10-8-12-6-2-4-11-5-3-7-13(9-10)14(11,12)15/h10-13H,2-9H2,1H3/t10?,11?,12-,13+,14? NJQZDKSCLZDPMI-LJZITESISA-N CC1C[C@@H]2CCCC3N2(=O)[C@@H](C1)CCC3 NPC108314 n.a. (8S)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one 42608002 6571 C25H28O6 424.1885886 0.821 3.55 3.424 1 3 96.22 3 4 31 0 InChI=1S/C25H28O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(16)21)14-6-8-17(26)18(27)11-14/h5-6,8,11,20,26-27,29H,7,9-10,12H2,1-4H3/t20-/m0/s1 LXBLJHYLZRJNSA-FQEVSTJZSA-N CC(=CCc1c2O[C@@H](CC(=O)c2c(c2c1OC(C)(C)CC2)O)c1ccc(c(c1)O)O)C NPC108347 n.a. UNPD188789 C17H22O5 306.1467238 1.7616 2.78 1.043 5 1 72.83 2 2 22 0 InChI=1S/C17H22O5/c1-9-5-6-15(21-12(4)18)10(2)7-16-13(8-14(9)19)11(3)17(20)22-16/h5,7,13-16,19H,3,6,8H2,1-2,4H3/b9-5+,10-7+/t13-,14-,15-,16+/m0/s1 CTBUXXDUVRNHLX-MKLOJANLSA-N CC(=O)O[C@H]1C/C=C(\C)/[C@@H](O)C[C@@H]2[C@@H](/C=C/1\C)OC(=O)C2=C NPC108348 n.a. UNPD31058 C15H20Br2O2 389.9830041 1.9244 2.67 5.569 2 0 18.46 2 2 19 1 InChI=1S/C15H20Br2O2/c1-2-13-12(17)7-3-4-8-14-15(19-13)10-11(18-14)6-5-9-16/h3-4,6,9,11-15H,2,7-8,10H2,1H3/b4-3-/t5-,11+,12+,13-,14+,15+/m1/s1 MFIOGNKPHIMUQN-WQLAFUMASA-N CC[C@H]1O[C@H]2C[C@@H](O[C@H]2C/C=C\C[C@@H]1Br)C=C=CBr NPC108358 n.a. 2-amino-5-[[amino(nitramido)methylidene]amino]pentanoic acid 4367 C6H13N5O4 219.0967539 -1.5206 1.13 -1.891 6 5 154.37 8 0 15 0 InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10) MRAUNPAHJZDYCK-UHFFFAOYSA-N N=C(NN(=O)=O)NCCCC(C(=O)O)N NPC108362 n.a. methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethylimino]azanium 22524404 15373 C14H26N2O12 414.1485743 -5.8274 1.46 -3.151 12 7 219.64 7 2 28 2 InChI=1S/C14H26N2O12/c1-16(24)15-4-26-14-12(23)10(21)8(19)6(28-14)3-25-13-11(22)9(20)7(18)5(2-17)27-13/h5-14,17-23H,2-4H2,1H3/t5-,6-,7+,8-,9-,10+,11-,12-,13-,14-/m1/s1 TUCYOFDDNLIGIA-WWIIBXEESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCN=N(=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O NPC108363 n.a. (3S,4aR,8aR)-5,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene 10726905 UNPD138185 C15H24 204.1878008 2.6017 3.11 6.145 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1 OZQAPQSEYFAMCY-SOUVJXGZSA-N CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(=C)C)C NPC10839 n.a. (3R,4S,4aR,6aS,6bR,9S,10S,12aR)-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol 52940190 20099 C30H50O4 474.3709101 0.7747 4.32 7.102 4 4 80.92 1 5 34 1 InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19?,20?,21?,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1 CDDWAYFUFNQLRZ-HAVOGERZSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC([C@H]([C@H]1O)O)(C)C)C)C)C NPC108393 n.a. 6-(2-chloroethyl)-4-hydroxy-2,2,5,7-tetramethyl-3H-inden-1-one 46848401 ZINC000014618152 C15H19ClO2 266.1073575 2.9418 2.78 2.743 1 1 37.3 2 2 18 0 InChI=1S/C15H19ClO2/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h17H,5-7H2,1-4H3 CTLHVAJHBQEARJ-UHFFFAOYSA-N ClCCc1c(C)c2c(c(c1C)O)CC(C2=O)(C)C NPC108400 n.a. ZINC000000899232 C18H22O4 302.1518092 1.3403 3 3.819 4 0 52.6 4 2 22 0 InChI=1S/C18H22O4/c1-7-18(4)9-8-11(10(2)3)12-13(18)15(20)17(22-6)16(21-5)14(12)19/h7,11H,1-2,8-9H2,3-6H3/t11-,18+/m1/s1 OXNJGMNJOVOFOW-ZMZPIMSZSA-N COC1=C(OC)C(=O)C2=C(C1=O)[C@H](CC[C@]2(C)C=C)C(=C)C NPC108405 n.a. (3R,4aS,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 52319950 UNPD27521 C15H24 204.1878008 2.676 3.11 5.846 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15-/m0/s1 QEBNYNLSCGVZOH-GUTXKFCHSA-N CC(=C)[C@@H]1CCC2=CCC[C@@H]([C@@]2(C1)C)C NPC108416 n.a. 1-methyl-4-oxopyridine-2-carbonitrile 45087607 UNPD140119 C7H6N2O 134.0480128 -0.3592 1.9 0.473 3 0 44.1 0 1 10 0 InChI=1S/C7H6N2O/c1-9-3-2-7(10)4-6(9)5-8/h2-4H,1H3 IKVPLFYPMCVINP-UHFFFAOYSA-N Cn1ccc(=O)cc1C#N NPC108418 n.a. UNPD15513 C50H80O20 1000.524295 -3.6705 4.76 3.155 20 10 310.28 12 8 70 3 InChI=1S/C50H80O20/c1-22-30(54)32(56)36(60)41(65-22)69-38-33(57)31(55)25(20-51)66-42(38)70-39-35(59)34(58)37(40(61)63-8)68-43(39)67-29-13-14-47(4)26(48(29,5)21-52)12-15-50(7)27(47)11-10-23-24-18-45(2,44(62)64-9)19-28(53)46(24,3)16-17-49(23,50)6/h10,22,24-39,41-43,51-60H,11-21H2,1-9H3/t22-,24-,25+,26+,27+,28+,29-,30-,31-,32+,33-,34-,35-,36+,37-,38+,39+,41-,42-,43+,45-,46+,47-,48+,49+,50+/m0/s1 FVJPJWFXGZQMSA-AKXFRJMRSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](C)(C[C@H]2O)C(=O)OC)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC108431 n.a. (5-methyl-2-prop-1-en-2-ylhex-4-enyl) acetate 30247 32955 C12H20O2 196.1463299 2.3968 2.56 2.938 2 0 26.3 6 0 14 0 InChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3 HYNGAVZPWWXQIU-UHFFFAOYSA-N CC(=O)OCC(C(=C)C)CC=C(C)C NPC108432 n.a. (1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene 11457687 ZINC000070451052 19294 C9H14 122.1095504 1.322 2.45 3.121 0 0 0 0 2 9 0 InChI=1S/C9H14/c1-6-7(2)9-4-3-8(6)5-9/h8-9H,3-5H2,1-2H3/t8-,9+ LSIXBBPOJBJQHN-DTORHVGOSA-N CC1=C(C)[C@@H]2C[C@H]1CC2 NPC108450 n.a. 10694586 UNPD27389 C23H24O9 444.1420323 -2.041 3 0.593 4 3 123.91 2 5 32 0 InChI=1S/C23H24O9/c1-22(2)21(26)18(24)17-12(32-22)6-5-10-19(17)31-16-9-30-13-8-15(29-4)14(28-3)7-11(13)23(16,27)20(10)25/h5-8,16,18,21,24,26-27H,9H2,1-4H3/t16-,18-,21-,23-/m1/s1 XMGJLGOKKNELQY-QGKUPGEISA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1c(cc2)OC([C@@H]([C@@H]1O)O)(C)C NPC108482 n.a. 5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadecan-3-one 5317599 31031 C23H38O4 378.2770097 -3.9833 3.55 6.301 2 2 66.76 16 1 27 2 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3 HQXJXOYLPWCMGL-UHFFFAOYSA-N CCCCCCCCCCCC(CC(=O)CCc1ccc(c(c1)OC)O)O NPC108489 n.a. (Z)-octadec-2-enoic acid 5282749 C18H34O2 282.2558803 -3.3158 3.22 8.597 2 1 37.3 15 0 20 2 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/b17-16- LKOVPWSSZFDYPG-MSUUIHNZSA-N CCCCCCCCCCCCCCC/C=C\C(=O)O NPC108526 n.a. UNPD192746 C48H93NO11 859.6748628 -11.8596 5.42 13.938 12 9 212.89 41 1 60 4 InChI=1S/C48H93NO11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-39(51)42(54)35-41(53)38(37-59-48-46(57)45(56)44(55)43(36-50)60-48)49-47(58)40(52)34-32-30-28-26-23-16-14-12-10-8-6-4-2/h27,29,38-46,48,50-57H,3-26,28,30-37H2,1-2H3,(H,49,58)/b29-27+/t38-,39-,40+,41-,42+,43+,44+,45-,46+,48+/m0/s1 FCAKZIOQFYLAFJ-QXOSNMIRSA-N CCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@@H](N=C([C@@H](CCCCCCCCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC108536 n.a. 101341141 UNPD64058 8454 C41H59N3O11 769.4149597 -2.891 4.43 4.085 14 5 200.66 16 7 55 2 InChI=1S/C41H59N3O11/c1-8-21(3)35(47)55-31-24-17-25-30(31)39(49,18-27(24)51-5)41(50)33(53-7)32-38(15-14-28(52-6)40(25,32)37(41)44(9-2)19-38)20-54-36(48)23-12-10-11-13-26(23)43-34(46)22(4)16-29(42)45/h10-13,21-22,24-25,27-28,30-33,37,49-50H,8-9,14-20H2,1-7H3,(H2,42,45)(H,43,46)/t21-,22-,24+,25+,27-,28-,30+,31-,32+,33-,37-,38-,39+,40-,41+/m0/s1 AZHOXLAQVUZTSD-GXZCFPQZSA-N CC[C@@H](C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@@](C[C@@H]2OC)(O)[C@@]1([C@@H]2[C@@]43[C@@H](OC)CC[C@]([C@H]4[C@@H]1OC)(CN2CC)COC(=O)c1ccccc1N=C([C@H](CC(=N)O)C)O)O)C NPC10855 n.a. (4R,4aS,6S,8S)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 11651584 UNPD224355 C15H22O2 234.1619799 1.256 2.89 2.146 2 1 37.3 1 2 17 0 InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3/t10-,11-,14+,15+/m1/s1 AHROGQKIGMNGTG-FIXIBIHLSA-N O=C1C[C@@H](C)[C@]2(C(=C1)[C@@H](O)C[C@H](C2)C(=C)C)C NPC108554 n.a. ZINC000059586112 C26H26O7 450.1678532 -1.9105 3.55 2.678 1 3 97.61 4 5 33 0 InChI=1S/C26H26O7/c1-30-21-11-14(27)10-18-15-6-7-20-24(17(15)5-4-16(18)21)25(28)19(12-33-20)13-8-22(31-2)26(29)23(9-13)32-3/h6-11,19,25,27-29H,4-5,12H2,1-3H3/t19-,25-/m0/s1 YKRCXMNCZKEBSM-DFBJGRDBSA-N COc1cc(O)cc2c1CCc1c2ccc2c1[C@@H](O)[C@@H](CO2)c1cc(OC)c(c(c1)OC)O NPC108561 n.a. 2-(dimethylamino)-1-phenylpropan-1-ol 4374 24866 C11H17NO 179.1310142 -0.292 2.45 2.759 2 1 23.47 3 1 13 0 InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3 FMCGSUUBYTWNDP-UHFFFAOYSA-N OC(C(N(C)C)C)c1ccccc1 NPC108565 n.a. ZINC000070450831 C21H30O12 474.1737264 -3.4761 2.45 -1.267 10 7 187.76 9 3 33 1 InChI=1S/C21H30O12/c1-29-12-7-10(3-2-6-22)4-5-11(12)31-21-19(28)17(26)16(25)14(33-21)9-30-20-18(27)15(24)13(8-23)32-20/h2-5,7,13-28H,6,8-9H2,1H3/b3-2+/t13-,14-,15-,16-,17+,18-,19-,20+,21-/m1/s1 LTWWJTGBCOLWEM-NCFMXQSESA-N OC/C=C/c1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@H]2O[C@@H]([C@H]([C@H]2O)O)CO)[C@H]([C@@H]([C@H]1O)O)O NPC10857 n.a. UNPD143993 C29H46O6 490.3294392 -0.6563 3.99 4.717 6 3 96.22 1 6 35 0 InChI=1S/C29H46O6/c1-15(2)28(33)14-29(35-27(28,6)32)16(3)24-22(34-29)13-20-23-19(8-10-26(20,24)5)25(4)9-7-18(30)11-17(25)12-21(23)31/h15-20,22-24,30,32-33H,7-14H2,1-6H3/t16-,17+,18-,19+,20-,22-,23+,24-,25-,26-,27+,28-,29-/m0/s1 XQZFXRHLMVBGSW-SZTADQLBSA-N O[C@H]1CC[C@]2([C@H](C1)CC(=O)[C@@H]1[C@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)C[C@]([C@](O2)(C)O)(O)C(C)C)C)C NPC10859 n.a. UNPD30107 C52H84O22 1060.545424 -4.1452 4.76 2.299 22 12 335.06 12 10 74 3 InChI=1S/C52H84O22/c1-22(2)14-23-15-50(7,74-43-37(62)32(57)25(56)19-65-43)42-24-8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-49(30,6)51(24)20-52(42,73-23)66-21-51)70-46-41(72-44-38(63)34(59)27(17-54)68-44)40(35(60)28(18-55)69-46)71-45-39(64)36(61)33(58)26(16-53)67-45/h14,23-46,53-64H,8-13,15-21H2,1-7H3/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1 KKXTYLIJLMOZCW-SUMZYIHSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@](C)(C[C@@H](O2)C=C(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)CO NPC108598 n.a. (3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 11451194 ZINC000000900187 32528 C20H22O6 358.1416384 -0.9121 3 2.415 2 2 85.22 6 3 26 0 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m1/s1 MATGKVZWFZHCLI-CABCVRRESA-N COc1cc(ccc1O)C[C@@H]1C(=O)OC[C@H]1Cc1ccc(c(c1)OC)O NPC108602 n.a. UNPD167588 C23H26O7 414.1678532 -0.1136 3.22 2.825 1 0 64.61 6 4 30 0 InChI=1S/C23H26O7/c1-12-13(2)21(15-9-18(26-5)23-19(10-15)28-11-29-23)30-20(12)14-7-16(24-3)22(27-6)17(8-14)25-4/h7-10,12,20H,11H2,1-6H3/t12-,20-/m0/s1 VPSNRNADTQYGQE-YUNKPMOVSA-N COc1cc(cc(c1OC)OC)[C@H]1OC(=C([C@@H]1C)C)c1cc(OC)c2c(c1)OCO2 NPC108607 n.a. [(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]azanium 6918945 23736 C9H13NO 152.1075391 -1.9537 2.23 2.664 1 2 47.87 2 1 11 0 InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m0/s1 DLNKOYKMWOXYQA-IONNQARKSA-O O[C@H]([C@@H]([NH3+])C)c1ccccc1 NPC108612 n.a. 442697 ZINC000000899118 3889 C17H16O5 300.0997736 -1.0419 2.78 1.076 0 2 68.15 2 4 22 0 InChI=1S/C17H16O5/c1-20-16-10-4-3-8-5-9(18)6-12-13(8)14(10)11(7-22-12)15(19)17(16)21-2/h5-6,18-19H,3-4,7H2,1-2H3 QLYYIQVXUQYKGV-UHFFFAOYSA-N COc1c(O)c2COc3c4c2c(c1OC)CCc4cc(c3)O NPC108615 n.a. (1aR,4S,4aS,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol 178322 ZINC000005765859 C15H26O2 238.1932801 0.8196 2.89 3.324 2 2 40.46 0 3 17 0 InChI=1S/C15H26O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11-,12-,14+,15-/m1/s1 DWNPMJOWAWGIMM-CLMGUBIUSA-N C[C@@]1(O)CC[C@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@]2(C)O NPC108619 n.a. 1-[2-hydroxy-6-methoxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 5316796 ZINC000033830790 C16H22O9 358.1263823 -2.3312 2.23 -0.639 6 5 145.91 5 2 25 0 InChI=1S/C16H22O9/c1-6-8(4-9(23-3)11(7(2)18)12(6)19)24-16-15(22)14(21)13(20)10(5-17)25-16/h4,10,13-17,19-22H,5H2,1-3H3/t10-,13-,14+,15-,16-/m1/s1 HZEXCJMJSQYDRH-LMXXTMHSSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2C)O)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC108627 n.a. 3-methylbut-3-enyl 3-methylbutanoate 549297 UNPD183836 C10H18O2 170.1306798 1.9377 2.34 2.617 2 0 26.3 6 0 12 0 InChI=1S/C10H18O2/c1-8(2)5-6-12-10(11)7-9(3)4/h9H,1,5-7H2,2-4H3 TYOOXFQTUDXXCL-UHFFFAOYSA-N CC(CC(=O)OCCC(=C)C)C NPC108628 n.a. 101670839 UNPD175214 C30H52O 428.4018163 1.5087 4.65 13.098 1 1 20.23 6 5 31 1 InChI=1S/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3/t22-,23-,24+,25+,26-,27-,28+,29-,30+/m1/s1 KBRQGRJBDVDSBP-KVGGXRHNSA-N OC[C@@]1(C)CCC[C@]23[C@H]1CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCCC(C)C)C)C NPC10863 n.a. (3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 46211619 ZINC000049069789 C22H22O10 446.1212969 -3.2619 2.78 0.426 6 6 166.14 4 4 32 1 InChI=1S/C22H22O10/c23-8-16-19(27)20(28)21(29)22(32-16)31-13-6-14(25)17-15(7-13)30-9-11(18(17)26)5-10-1-3-12(24)4-2-10/h1-7,16,19-25,27-29H,8-9H2/b11-5+/t16-,19-,20+,21-,22-/m1/s1 LXFPGLZWBWQSME-VSVBYZELSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC/C(=C\c2ccc(cc2)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O NPC108645 n.a. (E)-1-methylsulfanylsulfinylprop-1-ene 5319763 14682 C4H8OS2 136.0016569 0.558 1.57 0.208 1 0 61.58 2 0 7 0 InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+ LXYFYPXBSIMFKX-ONEGZZNKSA-N C/C=C/S(=O)SC NPC108658 n.a. [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate 14396664 UNPD1978 C23H30O12 498.1737264 -3.5982 2.67 -0.117 10 6 184.6 7 4 35 1 InChI=1S/C23H30O12/c1-23(30)8-14(33-20(29)10-3-4-12(25)13(7-10)31-2)11-5-6-32-21(16(11)23)35-22-19(28)18(27)17(26)15(9-24)34-22/h3-7,11,14-19,21-22,24-28,30H,8-9H2,1-2H3/t11-,14+,15+,16+,17+,18-,19+,21-,22-,23-/m0/s1 PJAISAAYEQAVGA-YYFWYDPZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@](C)(O)C[C@H]3OC(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC10866 n.a. 28733 C30H46O16S2.2K 724.2070773 -2.2177 2.78 -0.658 16 3 272.14 12 5 48 2 InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17+,18+,19+,20+,21?,23+,24-,25+,26-,28-,29+,30+;;/m0../s1 IUCNQFHEWLYECJ-NZWIRVDUSA-L OC[C@H]1O[C@H](O[C@@H]2C[C@@H](C(=O)[O-])[C@@H]3[C@](C2)(C)C2CC[C@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)O)OC(=O)CC(C)C.[K+].[K+] NPC108663 n.a. (5R)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one 10888107 UNPD93821 C10H16O 152.1201151 1.0144 2.45 2.572 1 0 17.07 1 1 11 0 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1 WPGPCDVQHXOMQP-SECBINFHSA-N CC([C@@H]1CC=C(C(=O)C1)C)C NPC108676 n.a. UNPD222015 C20H22O7 374.136553 -1.2764 2.89 1.498 3 4 116.45 8 2 27 0 InChI=1S/C20H22O7/c1-26-19(9-13-4-7-15(22)11-18(13)24)16(20(25)27-2)8-5-12-3-6-14(21)10-17(12)23/h3-4,6-8,10-11,19,21-24H,5,9H2,1-2H3/t19-/m0/s1 XOIYYFFWMNRCSJ-IBGZPJMESA-N COC(=O)C(=CCc1ccc(cc1O)O)[C@H](Cc1ccc(cc1O)O)OC NPC108689 n.a. UNPD174993 C37H42O13 694.2625414 -0.8792 4.1 7.61 13 0 167.03 15 5 50 3 InChI=1S/C37H42O13/c1-20-18-27(45-21(2)38)30(47-23(4)40)36(19-44-33(42)25-14-10-8-11-15-25)32(49-34(43)26-16-12-9-13-17-26)29(46-22(3)39)28-31(48-24(5)41)37(20,36)50-35(28,6)7/h8-17,20,27-32H,18-19H2,1-7H3/t20-,27+,28-,29+,30+,31-,32+,36+,37-/m1/s1 GRJMOLWUEHJNNM-FPJSXKKWSA-N CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H]([C@H]([C@H]3OC(=O)C)C(O2)(C)C)OC(=O)C NPC108691 n.a. (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol 5321053 19109 C19H32O2 292.2402303 1.1115 3.33 4.96 2 2 40.46 4 2 21 0 InChI=1S/C19H32O2/c1-6-18(4,21)12-15-14(13-20)8-9-16-17(2,3)10-7-11-19(15,16)5/h6,8,15-16,20-21H,1,7,9-13H2,2-5H3/t15?,16?,18-,19?/m0/s1 YJLWCUHAERZZBY-VCCMTOOWSA-N C=C[C@@](CC1C(=CCC2C1(C)CCCC2(C)C)CO)(O)C NPC108699 n.a. methyl (1S,2R,4aS,6aS,6bR,10R,11R,12aR)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 11540363 31646 C31H50O4 486.3709101 1.5121 4.43 8.463 4 2 66.76 2 5 35 1 InChI=1S/C31H50O4/c1-18-11-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)9-10-23-28(5)17-21(32)25(33)27(3,4)22(28)12-13-30(23,29)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21-,22?,23?,24?,25+,28+,29-,30-,31+/m1/s1 BRZWXKGDPAZBLF-WDIULGROSA-N COC(=O)[C@@]12CC[C@H]([C@@H](C2C2=CCC3[C@@]([C@@]2(CC1)C)(C)CCC1[C@]3(C)C[C@H]([C@@H](C1(C)C)O)O)C)C NPC108701 n.a. [(2R,3S,4R,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 101394760 UNPD166676 C26H30O13 550.168641 -2.971 2.89 -0.207 11 5 190.67 9 4 39 1 InChI=1S/C26H30O13/c1-3-14-24(36-12-15-23(32)35-9-8-26(14,15)33)39-25-21(31)20(30)22(18(11-27)37-25)38-19(29)7-5-13-4-6-16(28)17(10-13)34-2/h3-7,10,12,14,18,20-22,24-25,27-28,30-31,33H,1,8-9,11H2,2H3/b7-5+/t14-,18+,20+,21+,22+,24-,25-,26+/m0/s1 YZIHSPLEUDRBMV-YXSMRIAXSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O NPC108713 n.a. MOL007678 C14H12NO6 291.0742871 -0.9054 2.23 0.782 4 3 107.3 4 2 21 0 InChI=1S/C14H12NO6/c1-15-4-2-3-8(7-15)14(20)21-12-10(16)5-9(13(18)19)6-11(12)17/h2-7,16-17H,1H3,(H,18,19) YWGAQQCCBWWPBN-UHFFFAOYSA-N CN1[CH]C=CC(=C1)C(=O)Oc1c(O)cc(cc1O)C(=O)O NPC108724 n.a. UNPD196741 C33H38O9 578.2515828 1.2064 4.1 1.757 6 3 139.59 5 4 42 0 InChI=1S/C33H38O9/c1-15(2)8-9-18-26-17(11-12-30(4,5)40-26)23(34)21-25(36)22-24(35)19-14-20-31(6,7)42-32(28(19)37,13-10-16(3)29(38)39)33(20,22)41-27(18)21/h8,10-12,19-20,22,24,34-35H,9,13-14H2,1-7H3,(H,38,39)/b16-10-/t19-,20-,22+,24-,32-,33-/m0/s1 GITYGECAVAWXHS-DNUMGFMBSA-N CC(=CCc1c2O[C@]34[C@@H](C(=O)c2c(c2c1OC(C)(C)C=C2)O)[C@@H](O)[C@@H]1C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C1=O)(C)C)C NPC108737 n.a. 5320331 16368 C22H24N2O4 380.1736072 -1.6394 3.22 2.554 5 1 67.87 4 5 28 0 InChI=1S/C22H24N2O4/c1-4-13-14-6-8-17(25)24-10-9-22(20(14)24)15-7-5-12(27-2)11-16(15)23-19(22)18(13)21(26)28-3/h5-8,11,13-14,20,23H,4,9-10H2,1-3H3 GAFRJVYOKFJQKI-UHFFFAOYSA-N COc1ccc2c(c1)NC1=C(C(=O)OC)C(C3C4C21CCN4C(=O)C=C3)CC NPC108745 n.a. 11968788 25454 C27H36O10 520.2308474 -4.309 3.33 1.904 6 6 158.3 5 4 37 1 InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3/t16?,20-,21-,22+,23-,27+/m1/s1 NPSYWDNXSMBWKP-RODRUXPLSA-N OC[C@H]1O[C@@H](Oc2c3CCCCC(O)CCc4cc(c(c3)c(c2OC)OC)c(O)cc4)[C@@H]([C@H]([C@@H]1O)O)O NPC108758 n.a. (3E,5R)-3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one 92983345 UNPD49884 C20H30O3 318.2194948 1.7623 3.33 6.352 3 1 46.53 2 3 23 1 InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15-,16-,17+,20+/m0/s1 DYYYQLXAGIXUGM-JHZATVQFSA-N O[C@@H]1OC(=O)/C(=C/C[C@H]2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1 NPC108759 n.a. 70698035 UNPD80200 28493 C24H28O4 380.1987594 -0.1011 3.66 5.343 4 0 52.6 4 3 28 1 InChI=1S/C24H28O4/c1-3-5-7-18-16-10-9-15-14-11-12-24(21(15)20(16)23(26)27-18)17(13-14)22(25)28-19(24)8-6-4-2/h7-8,13-15,21H,3-6,9-12H2,1-2H3/b18-7-,19-8-/t14-,15+,21-,24+/m1/s1 UBBRXVRQZJSDAK-ZJHGLIIDSA-N CCC/C=C/1\OC(=O)C2=C1CC[C@@H]1[C@H]2[C@]23CC[C@@H]1C=C3C(=O)O/C/2=C\CCC NPC108760 n.a. (2R,3S)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one 102004822 ZINC000001643072 C26H30O7 454.1991533 0.2692 3.55 3.495 2 4 116.45 7 3 33 0 InChI=1S/C26H30O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,24,26-29,31H,3,7,10H2,1-2,4-5H3/t15-,24-,26-/m1/s1 QKEDJCCCNZWOBS-BZBXLLDXSA-N COc1cc(O)c(c2c1C(=O)[C@@H](O)[C@H](O2)c1ccc(cc1O)O)C[C@H](C(=C)C)CC=C(C)C NPC108775 n.a. 5321590 20578 C36H46O15 718.2836708 -2.1893 3.77 0.674 15 3 221.79 9 7 51 1 InChI=1S/C36H46O15/c1-12-9-18-35(7,36(8,45)32(44)50-18)24-21(12)34(6)22(28(24)46-13(2)38)20-23(29(51-19(41)11-37)31(34)48-15(4)40)33(5)16(25(42)26(20)43)10-17-27(49-17)30(33)47-14(3)39/h9,12,16-17,20-24,26-31,37,43,45H,10-11H2,1-8H3 PKCWGPIJGQKWGE-UHFFFAOYSA-N OCC(=O)OC1C(OC(=O)C)C2(C)C(C3C1C1(C)C(OC(=O)C)C4OC4CC1C(=O)C3O)C(C1C2C(C)C=C2C1(C)C(C)(O)C(=O)O2)OC(=O)C NPC108776 n.a. UNPD148807 C35H52O14 696.3357063 -3.8607 3.77 -0.133 14 7 221.9 7 7 49 2 InChI=1S/C35H52O14/c1-16-29(25(39)27(41)31(43)46-16)49-32-28(42)26(40)30(23(13-36)48-32)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,15-16,18-23,25-32,36,39-44H,3-10,12-14H2,1-2H3/t16-,18+,19+,20-,21+,22-,23-,25-,26-,27+,28-,29+,30-,31+,32+,33-,34-,35+/m1/s1 OWJGPKODAQRZIX-WGALMZEGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C=O)O)O NPC108779 n.a. 1-deuterio-2-phenylethanone 10441698 17076 C8H8O 120.0575149 -0.1576 2.23 3.494 1 0 17.07 2 1 9 0 InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2/i7+1D DTUQWGWMVIHBKE-PXLNOETPSA-N [13C](=O)([2H])Cc1ccccc1 NPC108785 n.a. (2S)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propanal 16667664 C10H16O2 168.1150298 0.7276 2.34 1.638 2 0 26.3 3 1 12 0 InChI=1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3/t8-,9-,10-/m1/s1 YPZQHCLBLRWNMJ-OPRDCNLKSA-N O=C[C@H]([C@H]1CC[C@@](O1)(C)C=C)C NPC108789 n.a. pentadeca-2,14-dienal 71348716 C15H26O 222.1983655 -0.9166 3 6.605 1 0 17.07 12 0 16 2 InChI=1S/C15H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h2,13-15H,1,3-12H2 GNRUODIJARTZQU-UHFFFAOYSA-N C=CCCCCCCCCCCC=CC=O NPC10881 n.a. UNPD35887 C16H14O7 318.0739528 -2.1395 2.45 -0.948 4 3 113.29 2 3 23 0 InChI=1S/C16H14O7/c1-22-13-6-8(17)2-3-16(13,21)14-7-11(20)15-10(19)4-9(18)5-12(15)23-14/h2-5,7,13,18-19,21H,6H2,1H3/t13-,16+/m0/s1 QCUVZXMNVYCAAJ-XJKSGUPXSA-N CO[C@H]1CC(=O)C=C[C@]1(O)c1cc(=O)c2c(o1)cc(cc2O)O NPC108818 n.a. 4-[2-hydroxy-3-[(9Z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl]oxy-3-methylbutoxy]furo[3,2-g]chromen-7-one 10554599 32465 C33H38O7 546.2617536 0.5646 4.32 6.777 4 2 98.36 14 3 40 2 InChI=1S/C33H38O7/c1-5-7-8-9-10-11-12-16-25(17-14-13-15-24(34)6-2)40-33(3,4)30(35)23-38-32-26-18-19-31(36)39-29(26)22-28-27(32)20-21-37-28/h6,12,16,18-22,24-25,30,34-35H,2,5,7-11,23H2,1,3-4H3/b16-12- PZHIVNBTNDVCEU-VBKFSLOCSA-N CCCCCCC/C=C\C(OC(C(COc1c2ccoc2cc2c1ccc(=O)o2)O)(C)C)C#CC#CC(C=C)O NPC108820 n.a. 4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-one 5315646 24896 C15H24O 220.1827154 2.2015 3 4.054 1 0 17.07 3 2 16 0 InChI=1S/C15H24O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12H,5,7-10H2,1-4H3 UTVLNNVHVYZXEC-UHFFFAOYSA-N CC(=CCCC1(C)C2CCC1(C)C(=O)C2)C NPC108824 n.a. UNPD139639 C22H28O7 404.1835032 0.0734 3.11 0.858 7 2 117.97 3 3 29 0 InChI=1S/C22H28O7/c1-7-20(5)9-12(24)16-21(6)10-13(29-11(2)23)17(26)19(3,4)14(21)8-15(25)22(16,28)18(20)27/h7,10,14-16,25,28H,1,8-9H2,2-6H3/t14-,15+,16+,20-,21-,22-/m1/s1 BPJCFHARVKYGQI-VXQACOIFSA-N C=C[C@]1(C)CC(=O)[C@@H]2[C@](C1=O)(O)[C@@H](O)C[C@H]1[C@@]2(C)C=C(OC(=O)C)C(=O)C1(C)C NPC108843 n.a. UNPD25707 C20H30O6 366.2042387 -2.2214 3 0.389 6 5 110.38 0 3 26 0 InChI=1S/C20H30O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-16,21-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14+,15+,16-,18+,19-,20+/m0/s1 XWWQJYXCACMZIO-AHORZVRYSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@@H]1O)([C@@H]2O)[C@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C NPC108849 n.a. 11767947 11486 C46H58N4O8 794.4254648 -1.5163 5.2 5.132 11 2 133.87 10 9 58 2 InChI=1S/C46H58N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,22-23,28-29,38-40,47,54H,8-9,15,17-21,24-26H2,1-7H3/t28-,29+,38+,39?,40-,43-,44-,45+,46+/m1/s1 AGKYIOIIEPFTEV-NURSKSIHSA-N CC[C@H]1CN2CCc3c([C@@](C[C@H](C1)C2)(C(=O)OC)c1cc2c(cc1OC)N(C1[C@@]42CCN2[C@H]4[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C)[nH]c1c3cccc1 NPC108855 n.a. [(4S,6R,7S)-7-(2-acetyloxypropan-2-yl)-1,4-dimethyl-2-oxo-3,3a,4,5,6,7,8,8a-octahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate 5321981 21440 C22H34O5 378.2406242 1.324 3.33 3.969 5 0 69.67 6 2 27 0 InChI=1S/C22H34O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13-14,16-18,20H,9-11H2,1-7H3/b12-8-/t13-,14?,16?,17?,18-,20+/m0/s1 VUGXECYJWAHENH-PQWQBGBSSA-N C/C=C(\C(=O)O[C@@H]1C[C@H](C)C2C(C[C@@H]1C(OC(=O)C)(C)C)C(C(=O)C2)C)/C NPC108857 n.a. 4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione 626354 ZINC000032273167 11728 C19H18O3 294.1255944 0.7113 3.22 4.932 2 0 47.28 0 4 22 0 InChI=1S/C19H18O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,9H,4-5,8H2,1-3H3 QHGPIJMPUOVBOL-UHFFFAOYSA-N O=C1c2c3CCCC(c3ccc2C(=O)c2c1occ2C)(C)C NPC108860 n.a. (2R)-7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one 821279 ZINC000000338038 C16H14O4 270.0892089 -0.9456 2.78 3.012 1 1 55.76 2 3 20 0 InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3/t13-/m1/s1 QQQCWVDPMPFUGF-CYBMUJFWSA-N COc1cc(O)cc2c1C(=O)C[C@@H](O2)c1ccccc1 NPC108862 n.a. 6-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 5088914 3635 C15H16O9 340.0794321 -2.3975 2.12 -0.539 6 5 145.91 3 3 24 0 InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2 WNBCMONIPIJTSB-UHFFFAOYSA-N OCC1OC(Oc2cc3oc(=O)ccc3cc2O)C(C(C1O)O)O NPC108870 n.a. 70697734 ZINC000095099170 C38H40N2O8 652.2784662 -3.2903 4.54 8.663 6 4 142.56 12 6 48 2 InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33+,36+,37-,38-/m0/s1 XFSOIGVOVJTBKR-ISCMDCNBSA-N COc1cc(OC)c2c(c1)O[C@@]1([C@@H]([C@@]2(O)[C@H]([C@@H]1c1ccccc1)C(=NCCCCN=C(c1ccccc1)O)O)O)c1ccc(cc1)OC NPC108872 n.a. (1R,5R,6R)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene 13889655 UNPD179354 C15H24 204.1878008 2.7484 3.11 6.104 0 0 0 3 1 15 1 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m1/s1 YMBFCQPIMVLNIU-RBSFLKMASA-N CC(=CCC[C@]1(C)[C@@H]2CC=C([C@H]1C2)C)C NPC10888 n.a. UNPD199843 C15H16O9 340.0794321 -2.3975 2.12 -0.539 6 5 145.91 3 3 24 0 InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10+,11+,12-,15+/m1/s1 MMPBHSBVPREJQC-DPXQDECBSA-N OC[C@H]1O[C@@H](Oc2c(O)ccc3c2oc(=O)cc3)[C@@H]([C@H]([C@H]1O)O)O NPC108888 n.a. 3-[[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 44256848 C25H24O14 550.1322555 -3.4757 2.67 -0.613 9 8 212.67 9 4 39 1 InChI=1S/C25H24O14/c1-35-16-4-10(2-3-13(16)27)24-17(7-12-14(28)5-11(26)6-15(12)37-24)38-25-23(34)22(33)21(32)18(39-25)9-36-20(31)8-19(29)30/h2-7,18,21-23,25,32-34H,8-9H2,1H3,(H3-,26,27,28,29,30)/p+1/t18?,21-,22?,23?,25-/m1/s1 CKJPGRXYFVEMFF-PMCHZXOLSA-O COc1cc(ccc1O)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC(COC(=O)CC(=O)O)[C@H](C(C1O)O)O)O NPC108896 n.a. UNPD38405 C22H30O5 374.2093241 0.4119 3.33 3.673 5 0 69.67 4 4 27 0 InChI=1S/C22H30O5/c1-12(23)26-20-11-19-18-6-4-14-10-15(25)5-7-16(14)17(18)8-9-22(19,3)21(20)27-13(2)24/h10,16-21H,4-9,11H2,1-3H3/t16-,17+,18+,19-,20-,21-,22-/m0/s1 RBWTYFVLDDBBPV-FYYUJBKDSA-N O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@@H]2OC(=O)C)OC(=O)C)C NPC108897 n.a. UNPD96462 C23H33NO2 355.2511293 0.6579 3.66 4.506 3 0 37.38 3 4 26 0 InChI=1S/C23H33NO2/c1-15(24(3)4)19-7-8-21-18-6-5-16-13-17(26)9-11-22(16,2)20(18)10-12-23(19,21)14-25/h9,11,13-15,18-21H,5-8,10,12H2,1-4H3/t15-,18-,19+,20+,21-,22-,23-/m0/s1 OYLWPOLNGAYAOO-HYVCAIAMSA-N O=C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@@H]2[C@@H](N(C)C)C)CCC1=CC(=O)C=C[C@]31C NPC108908 n.a. (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-hydroxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid 10364396 UNPD167070 C17H23N3O7S 413.1256711 -2.0084 2.12 -2.367 9 6 211.33 12 1 28 2 InChI=1S/C17H23N3O7S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-28-8-10-1-3-11(21)4-2-10/h1-4,12-13,21H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1 GZQWDMACVJFPRW-STQMWFEESA-N OC(=O)CN=C([C@@H](N=C(CC[C@@H](C(=O)O)N)O)CSCc1ccc(cc1)O)O NPC108912 n.a. (5E,9E)-3,6,10-trimethyl-7,8,11,11a-tetrahydro-4H-cyclodeca[b]furan-2-one 5281466 C15H20O2 232.1463299 3.1071 2.89 2.905 2 0 26.3 0 2 17 0 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3/b10-7+,11-6+ SLGKCOCDZZQQLY-NXAIOARDSA-N C/C/1=C\CC/C(=C/CC2=C(C(=O)OC2C1)C)/C NPC108917 n.a. 101244247 UNPD178972 C41H62O15 794.4088713 -3.3281 4.32 0.881 15 3 179.29 8 8 56 1 InChI=1S/C41H62O15/c1-19-36(44)29(46-6)14-34(50-19)55-37-20(2)51-32(13-26(37)42)56-38-21(3)52-33(15-30(38)47-7)53-28-12-23-9-10-24-25(40(23,4)16-27(28)43)11-8-22-17-48-41(5)35(22)31(18-49-41)54-39(24)45/h9,17,19-21,24-38,42-44H,8,10-16,18H2,1-7H3/t19-,20+,21-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38-,40-,41-/m0/s1 BRAQGYOYQRQKSH-LCBPFCOWSA-N CO[C@@H]1C[C@H](O[C@H]([C@@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C NPC108936 n.a. UNPD198029 C15H22O5 282.1467238 -1.8667 2.56 -0.14 5 3 86.99 3 4 20 0 InChI=1S/C15H22O5/c1-7(4-16)9-10-8-2-3-14(6-17)5-15(8,14)12(18)11(9)20-13(10)19/h7-12,16-18H,2-6H2,1H3/t7-,8-,9-,10-,11-,12+,14-,15-/m0/s1 CDHVUVGZJHHASH-QJEBFHEISA-N OC[C@@H]([C@@H]1[C@@H]2OC(=O)[C@H]1[C@H]1[C@]3([C@@H]2O)C[C@@]3(CC1)CO)C NPC108939 n.a. 1-(1-methylpyrrolidin-2-yl)propan-2-ol 270601 C8H17NO 143.1310142 -1.2467 2.12 0.715 2 1 23.47 2 1 10 0 InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3 CWMYODFAUAJKIV-UHFFFAOYSA-N CC(CC1CCCN1C)O NPC108945 n.a. (4aS)-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one 89528182 C15H22O 218.1670653 2.3112 3 3.427 1 0 17.07 1 2 16 0 InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12H,1,5-9H2,2-4H3/t12?,15-/m0/s1 KUFXJZXMWHNCEH-CVRLYYSRSA-N CC(=C)C1CC[C@@]2(C(=C(C)C(=O)CC2)C1)C NPC108952 n.a. (1S,4R)-1-methyl-4-propan-2-ylcyclohex-2-en-1-ol 5319367 ZINC000012153666 C10H18O 154.1357652 0.9401 2.45 2.77 1 1 20.23 1 1 11 0 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10-/m1/s1 IZXYHAXVIZHGJV-NXEZZACHSA-N CC([C@H]1CC[C@](C=C1)(C)O)C NPC108954 n.a. (3S,5R,10S,13R,14R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 101282628 UNPD124043 C25H42O2 374.3184806 1.3514 3.99 6.307 2 2 40.46 2 4 27 1 InChI=1S/C25H42O2/c1-16(15-26)17-9-13-25(6)19-7-8-20-22(2,3)21(27)11-12-23(20,4)18(19)10-14-24(17,25)5/h16-17,20-21,26-27H,7-15H2,1-6H3/t16-,17-,20+,21+,23-,24-,25+/m1/s1 IMSLBKHRWPJCJZ-JILLZZLSSA-N OC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC108960 n.a. UNPD154357 C17H28O4 296.1987594 2.5479 2.89 2.236 4 2 66.76 9 0 21 0 InChI=1S/C17H28O4/c1-7-17(6,20)11-15(19)9-13(4)10-16(8-12(2)3)21-14(5)18/h7-9,15-16,19-20H,1,10-11H2,2-6H3/b13-9+/t15-,16-,17+/m1/s1 AXFCXVIWQKROFQ-IGGMFFKTSA-N C=C[C@@](C[C@@H](/C=C(/C[C@@H](C=C(C)C)OC(=O)C)\C)O)(O)C NPC108962 n.a. (4aR,6S,8aS)-6-[(1S)-1-hydroxyethyl]-6,8a-dihydro-4aH-pyrano[3,2-b]pyran-2-one 637192 UNPD165526 C10H12O4 196.0735589 -0.0269 2.12 0.568 4 1 55.76 1 2 14 0 InChI=1S/C10H12O4/c1-6(11)7-2-3-9-8(13-7)4-5-10(12)14-9/h2-9,11H,1H3/t6-,7-,8+,9-/m0/s1 YMKWNRDVGOVSHY-MAUMQABQSA-N O=C1C=C[C@@H]2[C@@H](O1)C=C[C@H](O2)[C@@H](O)C NPC108970 n.a. (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid 1715138 ZINC000005958493 C12H14O5 238.0841235 -0.0341 2.23 1.306 2 1 64.99 5 1 17 0 InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4- YTFVRYKNXDADBI-PLNGDYQASA-N COc1cc(/C=C\C(=O)O)cc(c1OC)OC NPC109024 n.a. (3R,3aS,7R,10E,11aS)-7-hydroxy-3,10-dimethyl-6-methylidene-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-2-one 13821246 UNPD106442 C15H22O3 250.1568946 0.855 2.78 1.505 3 1 46.53 0 2 18 0 InChI=1S/C15H22O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,11-14,16H,2,4-7H2,1,3H3/b9-8+/t11-,12+,13-,14-/m1/s1 LEXBBZCFWJNTGC-PCUPICAESA-N C/C/1=C\[C@H]2OC(=O)[C@@H]([C@@H]2CCC(=C)[C@@H](CC1)O)C NPC109037 n.a. 101408072 UNPD154754 32351 C30H52O5 492.3814748 -0.1952 4.21 5.518 5 5 101.15 1 5 35 1 InChI=1S/C30H52O5/c1-25(2)19-8-14-30(35)16-26(3)11-7-20-27(4,12-10-23(34)29(20,6)17-31)21(26)15-18(32)24(30)28(19,5)13-9-22(25)33/h18-24,31-35H,7-17H2,1-6H3/t18-,19+,20-,21+,22-,23-,24-,26+,27+,28+,29-,30+/m1/s1 WIYNNRAMPXOSHH-ALKAMXOTSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@](C1)(O)CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)O)C)C NPC109042 n.a. (6Z,9Z)-nonadeca-6,9-diene 14701065 UNPD73583 C19H36 264.2817012 -1.2682 3.55 10.308 0 0 0 14 0 19 2 InChI=1S/C19H36/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h11,13,17,19H,3-10,12,14-16,18H2,1-2H3/b13-11-,19-17- CHDWJDUCMSJPPJ-OHNCOSGTSA-N CCCCCCCCC/C=C\C/C=C\CCCCC NPC109043 n.a. UNPD144336 C36H52O13 692.3407917 -2.9616 3.99 1.184 13 7 204.83 6 7 49 2 InChI=1S/C36H52O13/c1-17-31(49-33-29(42)27(40)26(39)24(15-37)48-33)28(41)30(43)32(46-17)47-20-8-11-34(2)19(14-20)5-6-23-22(34)9-12-35(3)21(10-13-36(23,35)44)18-4-7-25(38)45-16-18/h4,7,14,16-17,20-24,26-33,37,39-44H,5-6,8-13,15H2,1-3H3/t17-,20-,21+,22-,23-,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-/m0/s1 NXJOCELNFPGKIV-OBKWUGBJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC109054 n.a. 3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid 5316316 26045 C7H8O7 204.0270026 -1.7912 1.46 -0.708 7 4 124.29 2 1 14 0 InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13) KUKCUROTFRBUNU-UHFFFAOYSA-N OC1C=C(OC(C1O)C(=O)O)C(=O)O NPC109071 n.a. (4R,4aS,6aR,6aS,6bR,8aR,12aR,14aS,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 7067822 UNPD32035 C30H50O 426.3861662 3.2175 4.65 12.613 1 0 17.07 0 5 31 1 InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23+,24+,26+,27+,28-,29+,30-/m0/s1 OFMXGFHWLZPCFL-NFRXNELWSA-N O=C1CC[C@H]2[C@]([C@H]1C)(C)CC[C@@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C NPC109093 n.a. octadeca-8,11,14-trienoic acid 21015 C18H30O2 278.2245802 0.4457 3.22 7.538 2 1 37.3 13 0 20 2 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,7-8,10-11H,2-3,6,9,12-17H2,1H3,(H,19,20) CTMZJQAVRYEWHS-UHFFFAOYSA-N CCCC=CCC=CCC=CCCCCCCC(=O)O NPC109110 n.a. 5320568 17301 C22H30O7 406.1991533 -0.6484 3.11 1.367 7 1 91.29 1 5 29 0 InChI=1S/C22H30O7/c1-10-6-13(26-5)19(24)20(3)12(10)7-14-21(4)18(20)17-16(27-9-28-17)11(2)22(21,25)8-15(23)29-14/h6,10-12,14,16-18,25H,7-9H2,1-5H3/t10?,11-,12?,14+,16?,17?,18?,20-,21+,22+/m0/s1 MPKJVOULXZBGDT-PLFXRZADSA-N COC1=CC(C)C2[C@@](C1=O)(C)C1C3OCOC3[C@@H]([C@]3([C@@]1([C@@H](C2)OC(=O)C3)C)O)C NPC109114 n.a. (1S,2R,7R,8aR)-1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-ol 14486926 UNPD169501 C15H24O 220.1827154 1.1729 3 3.55 1 1 20.23 1 2 16 0 InChI=1S/C15H24O/c1-10(2)12-5-6-13-7-8-14(16)11(3)15(13,4)9-12/h6,11-12,14,16H,1,5,7-9H2,2-4H3/t11-,12-,14-,15-/m1/s1 TWGYXCCDWSORFO-QHSBEEBCSA-N CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)[C@@H](CC2)O NPC109120 n.a. UNPD84533 C23H32NO9 466.2077066 -1.7642 2.89 1.404 8 0 114.43 4 3 33 0 InChI=1S/C23H32NO9/c1-7-16-20(30-14(3)25)13(2)23(5,32-15(4)26)19(27)12-29-17-8-10-24(6)11-9-18(21(17)33-24)31-22(16)28/h7-8,13,18,20-21H,9-12H2,1-6H3/q+1/b16-7-/t13-,18-,20-,21+,23-,24-/m0/s1 JYCIHINDEPKHOH-CKNKCFPQSA-N C/C=C/1\C(=O)O[C@H]2CC[N@+]3(O[C@@H]2C(=CC3)OCC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C)C NPC109131 n.a. UNPD145311 C18H26O4 306.1831093 1.2881 3 2.317 4 0 52.6 5 2 22 0 InChI=1S/C18H26O4/c1-12-6-5-7-14(10-21-4)17(20)8-16-15(12)9-18(16,3)11-22-13(2)19/h7,15-16H,1,5-6,8-11H2,2-4H3/b14-7-/t15-,16+,18+/m0/s1 KCFAQTZVEDBYAS-FEDFCMBSSA-N COC/C/1=C/CCC(=C)[C@H]2[C@@H](CC1=O)[C@@](C2)(C)COC(=O)C NPC109167 n.a. (1R,2R)-1-ethenyl-1-methyl-4-propan-2-ylidene-2-prop-1-en-2-ylcyclohexane 12309452 ZINC000059588383 C15H24 204.1878008 3.8093 3.11 5.479 0 0 0 2 1 15 1 InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m1/s1 BQSLMQNYHVFRDT-CABCVRRESA-N C=C[C@@]1(C)CCC(=C(C)C)C[C@@H]1C(=C)C NPC109169 n.a. 102061533 4065 C75H56O48 1724.194104 -13.8259 4.43 -0.08 21 27 810.6 24 12 123 3 InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(103)118-61-55(99)42(115-74(122-69(107)22-9-35(84)50(94)36(85)10-22)63(61)120-67(105)20-5-31(80)48(92)32(81)6-20)16-112-72(110)26-14-40(89)53(97)58(102)59(26)114-41-15-25-45(57(101)54(41)98)44-24(13-39(88)52(96)56(44)100)73(111)117-60-43(17-113-71(25)109)116-75(123-70(108)23-11-37(86)51(95)38(87)12-23)64(121-68(106)21-7-33(82)49(93)34(83)8-21)62(60)119-66(104)19-3-29(78)47(91)30(79)4-19/h1-15,42-43,55,60-64,74-102H,16-17H2/t42-,43-,55-,60-,61+,62+,63-,64-,74+,75+/m1/s1 VYQQXFBYXXDDMI-GBDOURBHSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2Oc2cc3C(=O)OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(c(c5)O)O)[C@@H]([C@H]([C@@H]4OC(=O)c4c(c3c(c2O)O)c(O)c(c(c4)O)O)OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC109187 n.a. 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-4-one 15223506 UNPD39131 C17H14O6 314.0790382 -1.6909 2.67 1.587 1 2 85.22 3 3 23 0 InChI=1S/C17H14O6/c1-21-13-5-9(3-4-12(13)19)11-8-23-15-7-10(18)6-14(22-2)16(15)17(11)20/h3-8,18-19H,1-2H3 ASPJBCKZFZMJSY-UHFFFAOYSA-N COc1cc(ccc1O)c1coc2c(c1=O)c(OC)cc(c2)O NPC109192 n.a. 3037126 UNPD87346 C16H25NO2 263.188529 0.5003 2.89 2.778 3 0 29.54 1 4 19 0 InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12+,13+,14-,16+/m1/s1 RYAHJFGVOCZDEI-HJRIULOKSA-N CC([C@H]1[C@H]2C(=O)O[C@@H]1[C@@H]1[C@@]3([C@H]2CC[C@@H]3CN1C)C)C NPC109197 n.a. UNPD177017 C20H30O2 302.2245802 1.3649 3.44 6.58 2 1 37.3 1 4 22 1 InChI=1S/C20H30O2/c1-13-11-15-5-6-16-18(2,17(21)22)8-4-9-19(16,3)20(15)10-7-14(13)12-20/h11,14-16H,4-10,12H2,1-3H3,(H,21,22)/t14-,15+,16-,18+,19+,20-/m0/s1 NAXNFKLYIAMLNJ-AENSMRSESA-N CC1=C[C@H]2CC[C@@H]3[C@@]([C@]42C[C@@H]1CC4)(C)CCC[C@@]3(C)C(=O)O NPC109221 n.a. 1,8,9,10-tetrahydroxy-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphtho[1,2-c]isochromen-6-one 60149145 UNPD220785 33354 C23H20O12 488.0954761 -4.1395 2.67 -0.179 6 8 206.6 3 5 35 1 InChI=1S/C23H20O12/c24-6-13-17(28)19(30)20(31)23(34-13)33-12-5-8-14-9(4-11(26)16(27)18(14)29)22(32)35-21(8)7-2-1-3-10(25)15(7)12/h1-5,13,17,19-20,23-31H,6H2/t13-,17-,19+,20-,23-/m1/s1 QZMAMORONKZFIO-PQYCZKCXSA-N OC[C@H]1O[C@@H](Oc2cc3c(c4c2c(O)ccc4)oc(=O)c2c3c(O)c(O)c(c2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC109223 n.a. (2S)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 14218028 UNPD116351 C20H20O5 340.1310737 0.063 3.11 2.367 1 3 86.99 3 3 25 0 InChI=1S/C20H20O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-9,18,21-23H,4,10H2,1-2H3/t18-/m0/s1 CGKWSLSAYABZTL-SFHVURJKSA-N CC(=CCc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C NPC109234 n.a. 4-(2,4-dihydroxyphenyl)benzene-1,2-diol 5321124 ZINC000013377067 19331 C12H10O4 218.0579088 -1.8412 2.34 1.337 0 4 80.92 1 2 16 0 InChI=1S/C12H10O4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6,13-16H GHPSCBAZRWEYJT-UHFFFAOYSA-N Oc1ccc(c(c1)O)c1ccc(c(c1)O)O NPC109245 n.a. (2R,3S,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 11182062 UNPD15349 C45H38O18 866.2058144 -7.8686 4.43 -0.076 3 15 331.14 5 9 63 1 InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1 MOJZMWJRUKIQGL-WNCKYJNFSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)c1ccc(c(c1)O)O NPC109247 n.a. UNPD221055 C34H56O4 528.4178603 -7.7413 4.76 13.757 1 2 66.76 24 2 38 2 InChI=1S/C34H56O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-28-32(37)34-31(36)26-29(35)27-33(34)38-30/h26-28,35-36H,2-25H2,1H3 NWFSQPMWHJQKSF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(o1)cc(cc2O)O NPC109268 n.a. UNPD157313 C23H39NO2 361.2980795 0.2343 3.66 7.099 3 2 52.82 2 4 26 1 InChI=1S/C23H39NO2/c1-14(24-15(2)25)19-7-8-20-18-6-5-16-13-17(26)9-11-22(16,3)21(18)10-12-23(19,20)4/h14,16-21,26H,5-13H2,1-4H3,(H,24,25)/t14-,16-,17+,18-,19+,20-,21-,22-,23+/m0/s1 VCWPWIIAWRHOAN-WKDAKXDRSA-N O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N=C(O)C)C)C)C NPC109280 n.a. (3S,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 7568440 UNPD6736 C27H44O 384.339216 1.8775 4.32 9.515 1 1 20.23 5 4 28 1 InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24-,25-,26+,27-/m1/s1 UCTLRSWJYQTBFZ-DPPILSNQSA-N CC(CCC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C)C NPC109286 n.a. (E)-9-methylundec-2-ene 5366154 28736 C12H24 168.1878008 0.4512 2.78 6.696 0 0 0 7 0 12 1 InChI=1S/C12H24/c1-4-6-7-8-9-10-11-12(3)5-2/h4,6,12H,5,7-11H2,1-3H3/b6-4+ KPHXWWCESYQGHX-GQCTYLIASA-N C/C=C/CCCCCC(CC)C NPC109297 n.a. 11635846 UNPD47491 C32H44O12 620.2832768 -2.0069 3.66 1.163 12 3 167.28 5 7 44 1 InChI=1S/C32H44O12/c1-15-9-25(42-17(3)34)32(38)28(40-15)43-22-11-19-5-6-21-20(30(19,36)12-23(22)44-32)7-8-29(4)27(18-10-26(35)39-14-18)24(41-16(2)33)13-31(21,29)37/h10,15,19-25,27-28,36-38H,5-9,11-14H2,1-4H3/t15-,19+,20+,21-,22-,23-,24-,25+,27+,28+,29-,30-,31+,32+/m1/s1 GTDWVHHOYGPTHH-AWNWBXKYSA-N CC(=O)O[C@@H]1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(O)C[C@@H]1[C@@H](C2)O[C@H]2[C@](O1)(O)[C@@H](OC(=O)C)C[C@H](O2)C)O NPC109298 n.a. (9Z,11Z)-13-hydroxyhexadeca-9,11-dienoic acid 5318221 31198 C16H28O3 268.2038448 -1.4892 2.89 4.791 3 2 57.53 12 0 19 1 InChI=1S/C16H28O3/c1-2-12-15(17)13-10-8-6-4-3-5-7-9-11-14-16(18)19/h6,8,10,13,15,17H,2-5,7,9,11-12,14H2,1H3,(H,18,19)/b8-6-,13-10- MMCGXPYQSCQHMN-RXTIBHSBSA-N CCCC(/C=C\C=C/CCCCCCCC(=O)O)O NPC109306 n.a. 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl propanoate 56679786 UNPD199560 C22H22O6 382.1416384 -0.7276 3.22 4.068 2 0 67.13 8 4 28 0 InChI=1S/C22H22O6/c1-3-21(23)25-8-4-5-14-9-16-12-18(28-22(16)20(10-14)24-2)15-6-7-17-19(11-15)27-13-26-17/h6-7,9-12H,3-5,8,13H2,1-2H3 XDGRTOUNCQCWMA-UHFFFAOYSA-N CCC(=O)OCCCc1cc(OC)c2c(c1)cc(o2)c1ccc2c(c1)OCO2 NPC109308 n.a. 5316736 5711 C13H17NO2 219.1259288 -0.4978 2.56 0.65 3 0 29.54 0 4 16 0 InChI=1S/C13H17NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4,10-11H,1-3,5-8H2/t10?,11-,13?/m0/s1 WIZZYKKFXRFBKY-AKJDGMEZSA-N O=C1CC2=CCC3CC2(O1)[C@@H]1CCCCN31 NPC10931 n.a. UNPD22239 C51H80O20 1012.524295 -2.9077 4.87 1.483 20 9 307.12 12 8 71 3 InChI=1S/C51H80O20/c1-22-32(55)34(57)37(60)43(67-22)70-40-28(21-65-23(2)52)69-42(39(62)36(40)59)66-20-27-33(56)35(58)38(61)44(68-27)71-45(63)51-16-15-49(8)24(25(51)18-46(3,4)31(54)19-51)17-26(64-10)41-48(7)13-12-30(53)47(5,6)29(48)11-14-50(41,49)9/h17,22,25-30,32-44,53,55-62H,11-16,18-21H2,1-10H3/t22-,25-,26+,27+,28+,29-,30+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,48-,49+,50+,51+/m0/s1 MVHNUTHABCQEMA-KYACVQQQSA-N CO[C@@H]1C=C2[C@@H]3CC(C)(C)C(=O)C[C@@]3(CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC109350 n.a. (3S)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 6324778 22526 C34H40O20 768.2112937 -5.5905 3 -1.656 15 9 307.12 15 5 54 3 InChI=1S/C34H40O20/c1-33(45,9-21(38)39)10-22(40)49-11-20-24(41)26(43)29(54-32-30(44)34(46,12-35)13-50-32)31(52-20)53-28-25(42)23-17(37)7-15(47-2)8-19(23)51-27(28)14-4-5-16(36)18(6-14)48-3/h4-8,20,24,26,29-32,35-37,41,43-46H,9-13H2,1-3H3,(H,38,39)/t20-,24-,26+,29-,30+,31+,32+,33+,34-/m1/s1 TZQLZVPXUSLRLJ-GMFFTIKUSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)C[C@](CC(=O)O)(O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(c(c1)OC)O NPC109351 n.a. UNPD227846 C35H67NO10 661.4764973 -7.8929 4.1 7.993 11 8 192.66 28 1 46 4 InChI=1S/C35H67NO10/c1-3-5-7-9-11-13-14-15-17-18-20-22-27(38)30(40)26(25-45-35-33(43)32(42)31(41)29(24-37)46-35)36-34(44)28(39)23-21-19-16-12-10-8-6-4-2/h15,17,26-33,35,37-43H,3-14,16,18-25H2,1-2H3,(H,36,44)/b17-15-/t26-,27+,28+,29+,30-,31+,32-,33+,35+/m0/s1 ZGQGMSVUSQHADH-RUBAWHMHSA-N CCCCCCCCCC[C@H](C(=N[C@H]([C@@H]([C@@H](CCC/C=C\CCCCCCCC)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC109358 n.a. (3R,3aR,3bS,5S,6aR)-6a-hydroxy-5-(hydroxymethyl)-3,3a,5-trimethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one 21672080 UNPD149422 C15H22O3 250.1568946 0.4763 2.78 0.261 3 2 57.53 1 3 18 0 InChI=1S/C15H22O3/c1-9-11(17)4-10-5-15(18)7-13(2,8-16)6-12(15)14(9,10)3/h4,9,12,16,18H,5-8H2,1-3H3/t9-,12-,13-,14+,15+/m0/s1 DNUNLBFMRIHNOC-JLGPQHSXSA-N OC[C@@]1(C)C[C@@H]2[C@@](C1)(O)CC1=CC(=O)[C@@H]([C@@]21C)C NPC109361 n.a. 2-ethyl-4,5-dimethylphenol 247477 ZINC000001691007 40747 C10H14O 150.1044651 1.1306 2.45 3.371 0 1 20.23 1 1 11 0 InChI=1S/C10H14O/c1-4-9-5-7(2)8(3)6-10(9)11/h5-6,11H,4H2,1-3H3 ZUDAICPAUJSPHK-UHFFFAOYSA-N CCc1cc(C)c(cc1O)C NPC109387 n.a. 5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one 196468 ZINC000031161177 C16H18O8 338.1001675 -1.742 2.34 1.309 7 4 125.68 3 3 24 0 InChI=1S/C16H18O8/c1-7-3-2-4-8-12(7)9(5-11(18)22-8)23-16-15(21)14(20)13(19)10(6-17)24-16/h2-5,10,13-17,19-21H,6H2,1H3/t10-,13-,14+,15-,16-/m1/s1 DXBGTODWNFZHCD-LMXXTMHSSA-N OC[C@H]1O[C@@H](Oc2cc(=O)oc3c2c(C)ccc3)[C@@H]([C@H]([C@@H]1O)O)O NPC109407 n.a. ZINC000059586731 C20H26O6 362.1729386 -1.7057 3 0.316 4 4 99.38 5 3 26 0 InChI=1S/C20H26O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h6-8,13,15,20-24H,3-5,9-10H2,1-2H3/t13-,15-,20-/m0/s1 KJIONTCDDJOZNE-KPHUOKFYSA-N OC[C@@H]1Cc2cc(OC)c(cc2[C@@H]([C@H]1CO)C1=CC(=C(CC1)O)OC)O NPC109409 n.a. (2S)-5-amino-2-[[(1R)-1-carboxyethyl]amino]pentanoic acid 13748388 31748 C8H16N2O4 204.111007 -2.4772 1.68 -3.009 6 4 112.65 7 0 14 0 InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6+/m1/s1 ZQKXJZFWRBQTIO-RITPCOANSA-N C[C@H](C(=O)O)N[C@H](C(=O)O)CCCN NPC10941 n.a. UNPD110820 C11H16O10S2 370.0028386 -3.208 1.35 -2.551 7 2 190.08 7 1 23 0 InChI=1S/C11H16O10S2/c1-20-7-3-6(4-8(21-2)10(7)13)11(23(17,18)19)9(5-12)22(14,15)16/h3-4,9,11-13H,5H2,1-2H3,(H,14,15,16)(H,17,18,19)/p-2/t9-,11+/m1/s1 AAFVLPFGNUQZQZ-KOLCDFICSA-L OC[C@@H](S(=O)(=O)[O-])[C@@H](S(=O)(=O)O)c1cc(OC)c(c(c1)OC)[O-] NPC109418 n.a. UNPD69384 C15H17NO3 259.1208434 -0.0601 2.67 2.682 2 1 51.58 2 3 19 0 InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m0/s1 OYGWMFMSZPRSPD-LBPRGKRZSA-N COc1c2C[C@H](Oc2nc2c1cccc2)C(O)(C)C NPC109428 n.a. MOL007309 C50H82O18 970.5501158 -5.1514 4.98 4.754 18 12 305.98 10 8 68 2 InChI=1S/C50H82O18/c1-20-13-26(25-14-21(2)50(8)27(33(25)22(20)3)9-10-32-47(5)16-28(53)43(62)48(6,19-52)31(47)11-12-49(32,50)7)44(63)66-29-15-24(35(55)38(58)36(29)56)18-64-45-41(61)39(59)42(30(17-51)67-45)68-46-40(60)37(57)34(54)23(4)65-46/h9,20-26,28-43,45-46,51-62H,10-19H2,1-8H3/t20-,21+,22-,23-,24+,25-,26+,28-,29+,30-,31-,32+,33-,34-,35+,36-,37+,38-,39-,40-,41-,42-,43+,45-,46+,47+,48-,49+,50+/m0/s1 YVKBRGWBLOSUFH-LIUQNNJESA-N OC[C@@H]1O[C@H](OC[C@H]2C[C@@H](OC(=O)[C@@H]3C[C@H](C)[C@@H]([C@H]4[C@H]3C[C@@H](C)[C@@]3(C4=CC[C@H]4[C@@]3(C)CC[C@H]3[C@@]4(C)C[C@@H]([C@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O NPC109445 n.a. 90479675 UNPD50061 8499 C30H44O4 468.3239599 1.719 4.32 5.48 4 1 63.6 0 6 34 1 InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3/t18-,20-,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1 SSHDNSCEQSPWIM-FVTWEACWSA-N O=C1C=C2[C@@H]3C[C@]4(C)C[C@H]([C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)OC4=O NPC109452 n.a. 2-methyl-3-(2-methylpropyl)pyrazine 26333 C9H14N2 150.1156984 1.0748 2.23 2.433 2 0 25.78 2 1 11 0 InChI=1S/C9H14N2/c1-7(2)6-9-8(3)10-4-5-11-9/h4-5,7H,6H2,1-3H3 ZHMIODDNZRIENW-UHFFFAOYSA-N CC(Cc1nccnc1C)C NPC109464 n.a. methyl 4-methylhexanoate 519893 40783 C8H16O2 144.1150298 0.1983 2.12 2.709 2 0 26.3 5 0 10 0 InChI=1S/C8H16O2/c1-4-7(2)5-6-8(9)10-3/h7H,4-6H2,1-3H3 OTOLBWRSIUFKOJ-UHFFFAOYSA-N CCC(CCC(=O)OC)C NPC109468 n.a. (7R,9aR)-4,4,7,9a-tetramethyl-1,2,3,6,8,9-hexahydrobenzo[7]annulen-7-ol 11736203 UNPD123685 22643 C15H26O 222.1983655 1.3701 3 4.386 1 1 20.23 0 2 16 0 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)10-11-15(4,16)9-6-12(13)14/h6,16H,5,7-11H2,1-4H3/t14-,15+/m1/s1 BXGVVQADPFXGHD-CABCVRRESA-N C[C@]1(O)CC=C2[C@](CC1)(C)CCCC2(C)C NPC109473 n.a. 101391408 UNPD66056 C21H28O9 424.1733325 -0.2258 2.78 0.145 9 2 120.75 7 3 30 0 InChI=1S/C21H28O9/c1-12(10-22)17(23)28-15-9-20(3,25)21(27-5)7-6-19(2,30-21)8-14-16(15)13(11-26-4)18(24)29-14/h8,15,22,25H,1,6-7,9-11H2,2-5H3/b14-8+/t15-,19+,20+,21-/m0/s1 VIRRBXJHWACOBN-CYDVCVIESA-N COCC1=C2/C(=C\[C@@]3(C)CC[C@@]([C@](C[C@@H]2OC(=O)C(=C)CO)(C)O)(O3)OC)/OC1=O NPC109479 n.a. MOL006077 C12H17N4OS 266.1201322 -1.338 2.12 0.598 5 3 97.01 4 2 18 0 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15) NRFUQFSJQZTSJH-UHFFFAOYSA-N CC1=C(CCO)S[CH]N1Cc1cnc([nH]c1=N)C NPC109493 n.a. [(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate 14630580 UNPD14668 C23H24O8 428.1471177 -0.5156 3.11 3.173 4 0 89.52 8 4 31 0 InChI=1S/C23H24O8/c1-14(24)31-23(11-16-5-6-18(26-2)20(10-16)27-3)17(12-28-22(23)25)8-15-4-7-19-21(9-15)30-13-29-19/h4-7,9-10,17H,8,11-13H2,1-3H3/t17-,23+/m0/s1 AJJJAWBHPZAOKJ-GAJHUEQPSA-N COc1cc(ccc1OC)C[C@]1(OC(=O)C)C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 NPC109494 n.a. (2R)-2-azaniumyl-3-[(E)-prop-1-enyl]sulfinylpropanoate 90657185 C6H11NO3S 177.0459642 -1.2701 1.57 -3.569 4 2 99.6 4 0 11 0 InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 OKYHUOHBRKWCQJ-FTJYXMLISA-N C/C=C/S(=O)C[C@@H](C(=O)O)N NPC109500 n.a. (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]oxolan-2-one 16215736 ZINC000095099095 29495 C42H46O12 742.2989269 -1.0072 4.76 5.036 4 2 148.44 15 6 54 2 InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28-,29+,30+/m0/s1 XYMRYKOVQDOJFH-VZNYXHRGSA-N COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc(c1O)c1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc(c1O)OC NPC109503 n.a. (E)-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 5281759 UNPD101477 C15H18O9 342.0950822 -2.5462 2.12 -0.396 7 6 156.91 5 2 24 1 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1 QOPSZFXPZWQLOG-VHCZEJTMSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O NPC109504 n.a. UNPD56812 C45H76O19 920.4980802 -5.3891 4.32 1.997 19 12 307.37 12 8 64 3 InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t18-,19+,20+,21-,22+,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45+/m1/s1 WROHFEWGWYQNPP-KCDAGXIBSA-N OC[C@@H]1O[C@H](O[C@H]2C[C@H]3CC[C@H]4[C@H]([C@]3(C[C@@H]2O)C)CC[C@]2([C@@H]4C[C@H]3[C@@H]2[C@@H]([C@](O3)(O)CC[C@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O NPC109508 n.a. 4-butoxy-4-oxobutanoic acid 78829 ZINC000005513983 29647 C8H14O4 174.0892089 -0.7744 1.9 0.961 4 1 63.6 7 0 12 0 InChI=1S/C8H14O4/c1-2-3-6-12-8(11)5-4-7(9)10/h2-6H2,1H3,(H,9,10) OGYSYXDNLPNNPW-UHFFFAOYSA-N CCCCOC(=O)CCC(=O)O NPC109515 n.a. 7-methoxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one 5317839 ZINC000015263542 8988 C20H24O3 312.1725446 3.6284 3.33 5.904 1 0 35.53 5 2 23 1 InChI=1S/C20H24O3/c1-7-20(4,5)16-11-15-10-14(9-8-13(2)3)17(22-6)12-18(15)23-19(16)21/h7-8,10-12H,1,9H2,2-6H3 ITCYTGAJOJILCW-UHFFFAOYSA-N C=CC(c1cc2cc(CC=C(C)C)c(cc2oc1=O)OC)(C)C NPC109516 n.a. (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 11306674 17500 C18H32O16 504.1690349 -6.0574 1.68 -4.814 16 11 268.68 8 3 34 2 InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 NIBVDXPSJBYJFT-HRUWSWHBSA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@]([C@H]([C@@H]2O)O)(CO)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC109527 n.a. UNPD173986 C20H22O9 406.1263823 -3.5075 2.67 0.571 4 6 149.07 3 4 29 1 InChI=1S/C20H22O9/c21-10-6-16-11(2-4-15(28-16)9-1-3-12(22)13(23)5-9)17(7-10)29-20-19(26)18(25)14(24)8-27-20/h1,3,5-7,14-15,18-26H,2,4,8H2/t14-,15-,18+,19-,20+/m0/s1 PZVKVKGBUIREFM-WOCWYEKDSA-N O[C@H]1CO[C@@H]([C@H]([C@@H]1O)O)Oc1cc(O)cc2c1CC[C@H](O2)c1ccc(c(c1)O)O NPC109562 n.a. 101637224 UNPD76730 5610 C20H28O9 412.1733325 -2.6752 2.67 -0.583 9 6 156.91 0 5 29 1 InChI=1S/C20H28O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-14,16,21-24,26-27H,5-6H2,1-3H3/t8-,9-,10-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1 UWYRJXAFHUSILA-COVYVVSUSA-N O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@]3(O)OC[C@]41[C@@H](C2)OC(=O)[C@@H]([C@]4([C@H]([C@H]3O)C)O)O NPC109571 n.a. 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 20846200 C30H46O9 550.3141831 -1.6372 3.77 1.911 9 4 134.91 4 6 39 0 InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-,26+,27?,28+,29-,30+/m1/s1 CPFNIKYEDJFRAT-VWPHWFBBSA-N CO[C@@H]1[C@@H](O)C(O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O)C NPC109577 n.a. [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 11972466 20005 C46H50O22 954.2793732 -2.8977 4.1 2.211 16 6 308.26 24 5 68 3 InChI=1S/C46H50O22/c1-24(47)61-21-35-40(55)42(57)43(64-25(2)48)45(65-35)68-46(23-63-38(53)16-10-27-7-13-30(50)33(19-27)59-4)44(66-39(54)17-11-28-8-14-31(51)34(20-28)60-5)41(56)36(67-46)22-62-37(52)15-9-26-6-12-29(49)32(18-26)58-3/h6-20,35-36,40-45,49-51,55-57H,21-23H2,1-5H3/b15-9+,16-10+,17-11+/t35-,36-,40-,41-,42+,43-,44+,45+,46+/m1/s1 JRGWEHCLTJUJTI-IYVIWEKNSA-N COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@H](O[C@@]2(COC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O NPC109592 n.a. [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,9,10-triacetyloxy-5,13-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate 6325022 ZINC000070454697 C28H40O11 552.2570621 0.0878 3.33 0.809 11 3 165.89 9 2 39 1 InChI=1S/C28H40O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14-/t20-,21-,22-,23-,24-,27+/m0/s1 KSZOOYZKDSXGIR-CCFPQACYSA-N OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](O)C(=C(C2(C)C)[C@H](/C(=C(/[C@H](C[C@@H]1O)OC(=O)C)\C)/OC(=O)C)OC(=O)C)C NPC109622 n.a. (3aR,4aR,5R,8aR,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one 10060674 ZINC000034147576 C15H22O3 250.1568946 0.1513 2.78 2.637 3 1 46.53 0 3 18 0 InChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12-,14-,15-/m1/s1 ZALRIXVWAYTYQJ-URFZWBKFSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)CCC[C@@]1(C)O NPC109625 n.a. nonadecan-10-one 10441 ZINC000070454152 30563 C19H38O 282.2922658 -4.1236 3.44 8.657 1 0 17.07 16 0 20 2 InChI=1S/C19H38O/c1-3-5-7-9-11-13-15-17-19(20)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 YUPOCHDBBHTUBJ-UHFFFAOYSA-N CCCCCCCCCC(=O)CCCCCCCCC NPC109647 n.a. N'-[3-(2-aminophenyl)-3-oxopropyl]-N-[4-[[2-(1H-indol-3-yl)acetyl]amino]butyl]propanediamide 10096579 UNPD176111 C26H31N5O4 477.2376045 -2.7883 3.33 3.458 9 5 156.65 13 3 35 1 InChI=1S/C26H31N5O4/c27-21-9-3-1-8-20(21)23(32)11-14-30-26(35)16-25(34)29-13-6-5-12-28-24(33)15-18-17-31-22-10-4-2-7-19(18)22/h1-4,7-10,17,31H,5-6,11-16,27H2,(H,28,33)(H,29,34)(H,30,35) MGLJCVMZOZBUHA-UHFFFAOYSA-N OC(=NCCCCN=C(Cc1c[nH]c2c1cccc2)O)CC(=NCCC(=O)c1ccccc1N)O NPC109650 n.a. ZINC000095914657 C19H30O10 418.1838972 -2.3193 2.45 -0.553 6 6 158.3 8 2 29 1 InChI=1S/C19H30O10/c1-19(2,25)6-5-9-16(27-4)10(21)7-11(26-3)17(9)29-18-15(24)14(23)13(22)12(8-20)28-18/h7,12-15,18,20-25H,5-6,8H2,1-4H3/t12-,13-,14+,15-,18+/m1/s1 PKWMURGVCHGUKQ-NSIVTLKISA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(c(c2CCC(O)(C)C)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC109658 n.a. (2R)-2-phenyl-2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile 92450246 MOL006221 C14H17NO6 295.1055873 -2.3296 2.23 0.897 7 4 123.17 4 2 21 0 InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11+,12+,13-,14+/m0/s1 ZKSZEJFBGODIJW-DHRKEOQWSA-N OC[C@@H]1O[C@@H](O[C@H](c2ccccc2)C#N)[C@H]([C@@H]([C@@H]1O)O)O NPC109688 n.a. 101685533 ZINC000095912780 12643 C22H34O6 394.2355388 -0.2346 3.22 3.35 6 1 82.06 2 4 28 0 InChI=1S/C22H34O6/c1-14(23)27-20(5)16(24)11-15-18(2,3)7-6-8-19(15,4)22(20)10-9-21(28-22)12-17(25)26-13-21/h15,17,25H,6-13H2,1-5H3/t15-,17-,19-,20-,21+,22-/m0/s1 PYWYXDQVIHVOOS-YXJJOUJBSA-N O[C@H]1OC[C@]2(C1)CC[C@]1(O2)[C@@]2(C)CCCC([C@@H]2CC(=O)[C@]1(C)OC(=O)C)(C)C NPC109690 n.a. UNPD142288 C15H23NO5 297.1576228 -1.7989 2.45 0.687 6 3 107.19 3 2 21 0 InChI=1S/C15H23NO5/c1-8-3-10(14(20)15(2,21)7-8)11(17)4-9-5-12(18)16-13(19)6-9/h8-11,17,21H,3-7H2,1-2H3,(H,16,18,19)/t8-,10-,11-,15-/m1/s1 SUOBVRUNPIKYHC-ORXWAGORSA-N OC1=NC(=O)CC(C1)C[C@H]([C@H]1C[C@@H](C)C[C@@](C1=O)(C)O)O NPC109699 n.a. N'-(3-aminopropyl)butane-1,4-diamine;phosphoric acid 16219943 20130 2C7H19N3.3H3O4P 145.1578976 -2.7378 1.9 -0.654 3 3 64.07 7 0 10 0 InChI=1S/2C7H19N3.3H3O4P/c2*8-4-1-2-6-10-7-3-5-9;3*1-5(2,3)4/h2*10H,1-9H2;3*(H3,1,2,3,4) RQFVSMCFDFGRDX-UHFFFAOYSA-N OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.NCCCNCCCCN.NCCCNCCCCN NPC109701 n.a. 1,2,3,9,10-pentamethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline 98472 33785 C21H25NO5 371.1732729 -0.4002 3.11 1.554 1 1 58.18 5 4 27 0 InChI=1S/C21H25NO5/c1-23-15-9-11-8-14-17-12(6-7-22-14)19(25-3)21(27-5)20(26-4)18(17)13(11)10-16(15)24-2/h9-10,14,22H,6-8H2,1-5H3 MXTWKFQBYULPCY-UHFFFAOYSA-N COc1cc2c(cc1OC)CC1c3c2c(OC)c(c(c3CCN1)OC)OC NPC109709 n.a. 17751043 20009 C27H44O3 416.3290453 0.3408 4.1 7.306 3 1 38.69 0 6 30 1 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18?,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 GMBQZIIUCVWOCD-XAUPDSTMSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCC3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NPC109731 n.a. (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3R,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol 102437251 UNPD208009 C42H72O13 784.4972924 -0.9589 4.65 5.747 13 9 218.99 10 6 55 3 InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 SWIROVJVGRGSPO-XRBUSOSMSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC109735 n.a. MOL005919 C30H38O16 654.2159851 -4.6556 3 -0.713 12 9 254.52 12 4 46 3 InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-21(41-2)15-5-7-17(33)19(35)10-15)44-20(11-31)27(28)45-22(36)8-4-14-3-6-16(32)18(34)9-14/h3-10,13,20-21,23-35,37-40H,11-12H2,1-2H3/b8-4-/t13-,20+,21+,23-,24+,25-,26+,27-,28-,29-,30-/m0/s1 OWIYIDLFNMCIFO-KTUMJEOVSA-N OC[C@H]1O[C@H](OC[C@H](c2ccc(c(c2)O)O)OC)[C@@H]([C@@H]([C@H]1OC(=O)/C=C\c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O NPC109736 n.a. 2,3-dimethyl-5-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione 10219885 17501 C13H16O2 204.1150298 2.8759 2.67 1.757 2 0 34.14 2 1 15 0 InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3 VBFJJMPOYIKNHB-UHFFFAOYSA-N CC(=CCC1=CC(=O)C(=C(C1=O)C)C)C NPC109748 n.a. UNPD37331 C55H88O24 1132.566554 -4.2455 4.87 3.938 24 13 380.2 15 9 79 3 InChI=1S/C55H88O24/c1-22(2)24-11-16-55(50(70)79-48-41(66)36(61)34(59)28(75-48)21-72-46-43(68)38(63)44(26(19-56)73-46)77-49-42(67)37(62)39(64)45(69)78-49)18-17-53(7)25(32(24)55)9-10-30-52(6)14-13-31(51(4,5)29(52)12-15-54(30,53)8)76-47-40(65)35(60)33(58)27(74-47)20-71-23(3)57/h24-49,56,58-69H,1,9-21H2,2-8H3/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49+,52-,53+,54+,55-/m0/s1 RYRBXTWVSOVEQI-XKDJXWPVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H](C5(C)C)O[C@@H]3O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC109757 n.a. 1747701 MOL005907 C15H24O 220.1827154 0.2991 3 4.79 1 1 20.23 0 2 16 0 InChI=1S/C15H24O/c1-12(2)6-5-11(16)15-10-7-9(13(15,3)4)8-14(10,12)15/h9-11,16H,5-8H2,1-4H3/t9-,10+,11+,14-,15+/m1/s1 URRFLKHHGNPGCX-TZHPCZLDSA-N O[C@H]1CCC([C@]23[C@]41[C@H]2C[C@@H](C4(C)C)C3)(C)C NPC109782 n.a. 3,8-dimethyl-5-propan-2-yl-1,2-dihydronaphthalene 5316074 UNPD31073 30809 C15H20 200.1565006 2.2539 3.11 7.141 0 0 0 1 2 15 1 InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,8-10H,5,7H2,1-4H3 VTUZIFHLLUSULC-UHFFFAOYSA-N CC1=Cc2c(CC1)c(C)ccc2C(C)C NPC10980 n.a. UNPD12698 C17H14O9 362.063782 -3.2488 2.34 0.724 2 5 145.91 3 3 26 0 InChI=1S/C17H14O9/c1-24-16-11(21)9-10(20)12(22)13(23)17(25-2)15(9)26-14(16)6-3-4-7(18)8(19)5-6/h3-5,18-20,22-23H,1-2H3 GVCVDVGNKCBNGU-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(c(c2OC)O)O)c1ccc(c(c1)O)O NPC109800 n.a. UNPD2511 C23H25NO9 459.1529314 -0.7405 2.89 1.46 5 1 120.83 10 3 33 0 InChI=1S/C23H25NO9/c1-24(2)9-8-12-10-15-21(33-11-32-15)22(31-5)16(12)19(26)18(25)13-6-7-14(29-3)20(30-4)17(13)23(27)28/h6-7,10H,8-9,11H2,1-5H3,(H,27,28) HXFMRYFLZVSZMP-UHFFFAOYSA-N COc1c(OC)ccc(c1C(=O)O)C(=O)C(=O)c1c(CCN(C)C)cc2c(c1OC)OCO2 NPC109802 n.a. butyl 3-[3-[5-(3-butoxy-3-oxopropyl)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoate 10439386 ZINC000095910501 5429 C34H48O13 664.3094916 -3.7851 3.77 3.354 9 5 190.67 20 3 47 1 InChI=1S/C34H48O13/c1-5-7-13-44-27(36)11-9-20-15-22(29(38)24(17-20)42-3)23-16-21(10-12-28(37)45-14-8-6-2)18-25(43-4)33(23)47-34-32(41)31(40)30(39)26(19-35)46-34/h15-18,26,30-32,34-35,38-41H,5-14,19H2,1-4H3/t26-,30-,31+,32-,34+/m1/s1 VMLJWIKVMRPCIF-GVQAODHLSA-N CCCCOC(=O)CCc1cc(OC)c(c(c1)c1cc(CCC(=O)OCCCC)cc(c1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC109816 n.a. 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one 56674846 19448 C26H28O16 596.1377348 -5.7882 2.56 -2.332 10 10 265.52 6 5 42 1 InChI=1S/C26H28O16/c27-6-13-16(32)18(34)20(36)26(40-13)41-23-17(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-22(14)24(21(23)37)42-25-19(35)15(31)11(30)7-38-25/h1-5,11,13,15-16,18-20,25-28,30-37H,6-7H2 NIABBGMPPWXWOJ-UHFFFAOYSA-N OCC1OC(Oc2c(O)c(OC3OCC(C(C3O)O)O)c3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)C(C(C1O)O)O NPC109817 n.a. UNPD219804 C20H30O10 430.1838972 -2.473 2.56 -0.316 8 5 147.3 11 2 30 1 InChI=1S/C20H30O10/c1-26-7-3-4-12-5-6-14(15(8-12)27-2)29-13(9-21)11-28-20-19(25)18(24)17(23)16(10-22)30-20/h3-6,8,13,16-25H,7,9-11H2,1-2H3/t13-,16+,17+,18-,19+,20-/m0/s1 TZYWACJBTHHVOE-NUEONSHGSA-N COCC=Cc1ccc(c(c1)OC)O[C@H](CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)CO NPC109821 n.a. (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylic acid 15508087 UNPD39893 C30H48O5 488.3501746 1.1423 4.21 7.609 5 4 97.99 2 5 35 1 InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h20-23,31-33H,7-17H2,1-6H3,(H,34,35)/t20-,21-,22-,23+,26+,27+,28-,29-,30+/m1/s1 LBYASJQBHLSHBP-DCAIOKEXSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CCC2=C3[C@@](CC[C@@]12C)(CCC(C3)(C)C)C(=O)O)C)C NPC109825 n.a. 442018 C27H30O8 482.1940679 -0.8274 3.55 2.157 8 3 117.98 3 7 35 0 InChI=1S/C27H30O8/c1-13(2)23-11-15(4)26-17-10-14(3)19(29)25(17,31)22(30)24(12-28)21(32-24)18(26)20(23)33-27(34-23,35-26)16-8-6-5-7-9-16/h5-10,15,17-18,20-22,28,30-31H,1,11-12H2,2-4H3/t15-,17-,18-,20-,21+,22-,23-,24+,25-,26+,27?/m1/s1 LGEROVMQYFTBDI-CDBNQIKXSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 NPC109828 n.a. 4-[2-(3-hydroxyphenyl)ethyl]-2,6-dimethoxyphenol 86150014 UNPD169157 C16H18O4 274.1205091 -0.8994 2.78 3.295 0 2 58.92 5 2 20 0 InChI=1S/C16H18O4/c1-19-14-9-12(10-15(20-2)16(14)18)7-6-11-4-3-5-13(17)8-11/h3-5,8-10,17-18H,6-7H2,1-2H3 HJFGFCYQHBUEMB-UHFFFAOYSA-N COc1cc(CCc2cccc(c2)O)cc(c1O)OC NPC109838 n.a. (1S)-1,6-dimethyl-4-propan-2-yl-1,2,3,4,4a,7-hexahydronaphthalene 6427091 41050 C15H24 204.1878008 2.2881 3.11 6.091 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13?,15?/m0/s1 JUQGWBAOQUBVFP-OPFPJEHXSA-N CC1=CC2C(=CC1)[C@@H](C)CCC2C(C)C NPC109851 n.a. 5-carboxy-3-hydroxy-2-(1-methylpyridin-1-ium-3-carbonyl)oxyphenolate 54704420 UNPD96101 17758 C14H11NO6 289.0586371 -3.2709 2.23 0.247 3 2 110.77 4 2 21 0 InChI=1S/C14H11NO6/c1-15-4-2-3-8(7-15)14(20)21-12-10(16)5-9(13(18)19)6-11(12)17/h2-7H,1H3,(H2-,16,17,18,19) KIDWQBQBVJXTPW-UHFFFAOYSA-N C[n+]1cccc(c1)C(=O)Oc1c(O)cc(cc1O)C(=O)[O-] NPC109854 n.a. (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,9,10,10a-octahydrophenanthrene-1-carboxylic acid 221062 UNPD12808 C20H30O2 302.2245802 1.3773 3.44 6.113 2 1 37.3 2 3 22 1 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 RWWVEQKPFPXLGL-ONCXSQPRSA-N CC(C1=CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C NPC10986 n.a. (2R,4aS,6aR,6aR,6bS,8aR,12aS,14aS,14bR)-8a-formyl-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-3,4,5,6,6b,7,8,12,12a,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid 101616678 UNPD33864 C30H44O5 484.3188745 1.302 4.21 8.872 5 2 91.67 2 5 35 1 InChI=1S/C30H44O5/c1-18-23(33)19(32)15-21-27(4)12-14-29(6)22-16-26(3,24(34)35)10-9-25(22,2)11-13-28(29,5)20(27)7-8-30(18,21)17-31/h17,20-22,33H,7-16H2,1-6H3,(H,34,35)/t20-,21-,22+,25+,26+,27+,28+,29-,30-/m0/s1 CDOKUYLTAYCBST-XBBQATOGSA-N O=C[C@@]12CC[C@H]3[C@@]([C@@H]2CC(=O)C(=C1C)O)(C)CC[C@@]1([C@]3(C)CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)O)C)C NPC109867 n.a. (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid 101105716 UNPD101239 2966 C48H76O20 972.4929948 -3.7393 4.54 3.806 20 12 332.28 10 8 68 2 InChI=1S/C48H76O20/c1-43(2)14-15-48(42(62)68-40-33(57)31(55)29(53)23(19-50)64-40)21(16-43)20-8-9-25-45(5)12-11-27(44(3,4)24(45)10-13-46(25,6)47(20,7)17-26(48)51)65-41-35(59)36(34(58)37(67-41)38(60)61)66-39-32(56)30(54)28(52)22(18-49)63-39/h8,21-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)/t21-,22+,23+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,39-,40-,41+,45-,46+,47+,48+/m0/s1 KLBINBPSEHGZTI-QEMWYUTRSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@H]2O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O NPC109868 n.a. UNPD102748 C38H46O9 646.3141831 1.5937 4.65 3.073 6 3 139.59 5 5 47 0 InChI=1S/C38H46O9/c1-18(2)9-10-21-30-26(22-17-36(8,44)13-12-23(22)34(4,5)45-30)29(40)27-28(39)24-15-20-16-25-35(6,7)47-37(32(20)41,14-11-19(3)33(42)43)38(24,25)46-31(21)27/h9,11,15,20,22-23,25,40,44H,10,12-14,16-17H2,1-8H3,(H,42,43)/b19-11-/t20-,22-,23-,25+,36-,37+,38-/m1/s1 XBFHQQVVRIGWAO-DBTIAAHWSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1OC(C)(C)[C@H]1[C@H]2C[C@](CC1)(C)O)O)C NPC109875 n.a. UNPD166095 C14H18O 202.1357652 1.4807 2.89 4.99 0 0 9.23 1 2 15 0 InChI=1S/C14H18O/c1-5-6-11-7-8-13-12(9-11)10(2)14(3,4)15-13/h5-10H,1-4H3/b6-5+/t10-/m0/s1 YXEPEHFXXORWGP-PORFMDCZSA-N C/C=C/c1ccc2c(c1)[C@H](C)C(O2)(C)C NPC109878 n.a. 13834142 UNPD179400 C34H24O22 784.0759224 -6.5602 2.78 -1.789 10 13 377.42 0 7 56 1 InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34+/m1/s1 IYMHVUYNBVWXKH-HUMDKZJCSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O NPC109879 n.a. 72195698 UNPD227497 C42H38O19 846.200729 -7.3664 3.99 0.139 11 12 323.05 8 9 61 2 InChI=1S/C42H38O19/c43-14-27-33(52)34(53)35(54)40(58-27)57-20-11-21-29(24(48)12-20)31-38(60-39(55)17-8-25(49)32(51)26(50)9-17)37(16-3-6-22(46)23(47)7-16)59-28-10-19(45)13-41(56)42(28,31)30(21)36(61-41)15-1-4-18(44)5-2-15/h1-12,27,30-31,33-38,40,43-44,46-54,56H,13-14H2/t27-,30-,31-,33-,34+,35-,36+,37-,38-,40-,41+,42+/m1/s1 PUVCOCLLOUYBTL-UAPDXGRVSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)[C@@H]2[C@@H](O[C@@]4([C@@]52[C@H]3[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H](OC5=CC(=O)C4)c2ccc(c(c2)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC109894 n.a. MOL000049 C17H22O3 274.1568946 1.4263 3 3.043 2 0 39.44 2 3 20 0 InChI=1S/C17H22O3/c1-10-9-19-16-8-17(4)6-5-15(20-12(3)18)11(2)14(17)7-13(10)16/h9,14-15H,2,5-8H2,1,3-4H3/t14-,15-,17-/m0/s1 YYGOPZCCRBWMBK-ZOBUZTSGSA-N CC(=O)O[C@H]1CC[C@@]2([C@H](C1=C)Cc1c(C2)occ1C)C NPC109898 n.a. ZINC000095909378 C27H38O7 474.2617536 1.3097 3.66 4.859 7 0 91.43 9 4 34 0 InChI=1S/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3/b17-6+/t18-,21+,22-,25-,26-,27-/m0/s1 TWZAPYCYRPQAOD-RUXSSMDBSA-N C/C=C(/C(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@@H]([C@]([C@H]1CCC[C@]12OC1)(C)CCC1=CC(=O)OC1)C)\C NPC109907 n.a. (3R,4E,6E,12E)-tetradeca-4,6,12-trien-8,10-diyne-1,3,14-triol 92033960 ZINC000014722383 C14H16O3 232.1099444 0.8881 2.67 1.43 3 3 60.69 5 0 17 0 InChI=1S/C14H16O3/c15-12-9-7-5-3-1-2-4-6-8-10-14(17)11-13-16/h4,6-10,14-17H,11-13H2/b6-4+,9-7+,10-8+/t14-/m0/s1 QQSKRWNYOUTNSM-YSGXWUQLSA-N OC/C=C/C#CC#C/C=C/C=C/[C@@H](CCO)O NPC109918 n.a. MOL007328 C48H78O20 974.5086449 -3.7407 4.54 3.459 20 12 324.44 11 8 68 3 InChI=1S/C48H78O20/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)66-41-35(57)33(55)31(53)26(65-41)18-62-40-37(59)34(56)38(25(17-49)64-40)67-68-42-36(58)32(54)30(52)22(3)63-42/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21-,22-,24+,25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,44-,45+,46-,47+,48+/m1/s1 KTTWFCIRQUUZEW-UUXSVKECSA-N OC[C@H]1O[C@H](OC[C@@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@H]([C@H]4C4=CC[C@@H]5[C@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@@]5(C)C[C@@H]([C@H]([C@@]3(C)CO)O)O)C)C)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1OO[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O NPC109919 n.a. (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-8,8-dimethyl-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one 11525453 ZINC000014768158 C30H36O4 460.2613596 2.9599 4.32 6.512 1 0 44.76 3 5 34 1 InChI=1S/C30H36O4/c1-18(2)7-8-19-15-21(16-20-11-13-30(5,6)34-27(19)20)26-17-24(31)22-9-10-25-23(28(22)32-26)12-14-29(3,4)33-25/h7,9-10,15-16,26H,8,11-14,17H2,1-6H3/t26-/m0/s1 ZEQDKNXZIPLWAT-SANMLTNESA-N CC(=CCc1cc(cc2c1OC(C)(C)CC2)[C@@H]1CC(=O)c2c(O1)c1CCC(Oc1cc2)(C)C)C NPC109944 n.a. (1aS,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-5-(4-methylpent-3-enyl)-2,2a,6,6a-tetrahydrooxireno[2,3-f][1]benzofuran-4-one 6398562 16601 C15H20O5 280.1310737 0.6161 2.56 0.438 5 2 79.29 4 3 20 0 InChI=1S/C15H20O5/c1-8(2)4-3-5-9-11-10(19-14(9)18)6-15(7-16)13(20-15)12(11)17/h4,10,12-13,16-17H,3,5-7H2,1-2H3/t10?,12-,13-,15-/m0/s1 LQGGFVAMWSRTCC-VPFVFLMUSA-N OC[C@]12CC3OC(=O)C(=C3[C@@H]([C@@H]2O1)O)CCC=C(C)C NPC109945 n.a. (6Z)-2-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-5-hydroxy-6-(1-hydroxy-2-methylbutylidene)-2,4-dimethylcyclohex-4-ene-1,3-dione 45115271 762 C26H34O8 474.225368 -0.6384 3.44 3.423 5 4 141.36 8 2 34 0 InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,28-31H,8-11H2,1-7H3/b19-18- IGXZHTRJUHUQRL-HNENSFHCSA-N CCCC(=O)c1c(O)c(CC2(C)C(=O)C(=C(/C(=C(\C(CC)C)/O)/C2=O)O)C)c(c(c1OC)C)O NPC109951 n.a. (4aR,5R,6aR,6aS,6bR,9R,10S,12aR,14bS)-5-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 10054631 3341 C35H56O9 620.3924334 -0.7702 4.32 6.032 9 6 156.91 4 6 44 2 InChI=1S/C35H56O9/c1-30(2)13-14-35(29(41)42)20(15-30)19-7-8-23-31(3)11-10-25(44-28-27(40)26(39)21(37)17-43-28)32(4,18-36)22(31)9-12-33(23,5)34(19,6)16-24(35)38/h7,20-28,36-40H,8-18H2,1-6H3,(H,41,42)/t20-,21-,22?,23+,24+,25-,26-,27+,28-,31-,32-,33+,34+,35+/m0/s1 FCPRBNDLDDAHLC-PWEBOEAPSA-N OC[C@]1(C)[C@H](CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)C[C@@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O NPC109953 n.a. UNPD153925 C27H44O5 448.3188745 -0.455 3.88 5.471 5 3 79.15 0 6 32 1 InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21-,22-,23+,24+,25-,26-,27+/m0/s1 SRTGQBIWSBCVSM-HTWYKPRSSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC[C@H]3[C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@H](C3)O)O)C NPC109954 n.a. UNPD63310 C30H44O7 516.3087037 -0.7135 3.99 3.355 7 1 91.29 4 6 37 0 InChI=1S/C30H44O7/c1-17-26(32)22(34-4)15-25(36-17)37-20-6-9-28(2)19(14-20)5-11-30-12-7-21(18-13-24(31)35-16-18)29(3,27(30)33)10-8-23(28)30/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,28+,29-,30-/m1/s1 DFDVWAJDFYYBAC-ZSAFCDTFSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@]24[C@@H]3CC[C@](C4=O)(C)[C@H](CC2)C2=CC(=O)OC2)C)O[C@@H]([C@@H]1O)C NPC109964 n.a. 5322129 21987 C36H42O11 650.2727122 -1.1766 4.21 7.804 10 1 143.89 13 5 47 2 InChI=1S/C36H42O11/c1-22(37)42-21-35-27(46-28(40)18-17-25-13-9-7-10-14-25)19-20-34(6,41)36(35)31(44-24(3)39)29(33(4,5)47-36)30(43-23(2)38)32(35)45-26-15-11-8-12-16-26/h7-18,27,29-32,41H,19-21H2,1-6H3/b18-17+/t27-,29?,30+,31?,32+,34-,35?,36?/m0/s1 RINPXMITJJIWGO-DKEBGXHWSA-N CC(=O)OCC12[C@H](CC[C@](C32OC(C([C@H]([C@H]1Oc1ccccc1)OC(=O)C)C3OC(=O)C)(C)C)(C)O)OC(=O)/C=C/c1ccccc1 NPC109966 n.a. 1-methoxyadamantane 584854 C11H18O 166.1357652 -0.8806 2.56 2.898 1 0 9.23 1 0 12 0 InChI=1S/C11H18O/c1-12-11-5-8-2-9(6-11)4-10(3-8)7-11/h8-10H,2-7H2,1H3 VLBPHZFRABGLFH-UHFFFAOYSA-N COC12CC3CC(C2)CC(C1)C3 NPC109970 n.a. 1-(3a,6,8b-trimethyl-1,2,3,4-tetrahydrocyclopenta[a]inden-7-yl)ethanone 540090 C17H22O 242.1670653 1.2255 3.22 6.586 1 0 17.07 1 3 18 1 InChI=1S/C17H22O/c1-11-8-13-10-16(3)6-5-7-17(16,4)15(13)9-14(11)12(2)18/h8-9H,5-7,10H2,1-4H3 MFCQMRORMOZNKH-UHFFFAOYSA-N CC(=O)c1cc2c(cc1C)CC1(C2(C)CCC1)C NPC109976 n.a. [(1R,3aR,5aR,5bR,7aR,9S,10R,11aR,11bR,13aR,13bR)-10-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate 46850686 UNPD56079 C32H52O3 484.3916455 3.3877 4.65 11.4 3 1 46.53 3 5 35 1 InChI=1S/C32H52O3/c1-19(2)21-12-14-29(6)16-17-31(8)22(26(21)29)10-11-25-30(7)18-23(34)27(35-20(3)33)28(4,5)24(30)13-15-32(25,31)9/h21-27,34H,1,10-18H2,2-9H3/t21-,22+,23+,24-,25+,26+,27+,29+,30-,31+,32+/m0/s1 UYNOKUHMNINEFW-RUCVMZJCSA-N CC(=O)O[C@@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C NPC110008 n.a. 7-methoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-one 5321539 UNPD189292 30445 C14H12O4 244.0735589 0.3254 2.56 2.155 2 0 52.6 3 2 18 0 InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+ GSVYFPMXLIFUDJ-ONEGZZNKSA-N COc1cc2oc(=O)ccc2cc1/C=C/C(=O)C NPC110021 n.a. (3S,5R,10S,13S,14S,17S)-3-hydroxy-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one 44478410 UNPD48371 C30H48O3 456.3603454 1.8639 4.43 6.463 3 2 57.53 5 4 33 1 InChI=1S/C30H48O3/c1-18(2)22(31)10-9-19(3)20-11-16-30(8)26-21(12-15-29(20,30)7)28(6)14-13-25(33)27(4,5)24(28)17-23(26)32/h19-20,22,24-25,31,33H,1,9-17H2,2-8H3/t19-,20+,22+,24+,25+,28-,29+,30-/m1/s1 OBFLQEDGXMQGSC-RZPVLNRESA-N O[C@H](C(=C)C)CC[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2C(=O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC110027 n.a. 78358503 C34H47NO10 629.3199967 -3.4634 3.99 2.55 11 2 133.22 11 7 45 2 InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)14-13-21(41-4)33-20-15-32(39)28(44-30(38)19-11-9-8-10-12-19)22(20)34(45-18(2)36,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24+,25-,26?,27+,28-,29+,31+,32-,33?,34-/m1/s1 PHASMOUKYDUAOZ-ZDKSWHTHSA-N COC[C@]12CC[C@@H](C34[C@@H]2[C@@H](OC)C(C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H]([C@@H]1O)OC)O)OC(=O)C)OC NPC110041 n.a. 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-3-[(2R,3R,4S,5S,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 10816404 UNPD56286 C31H46O8 546.3192684 -0.5081 3.99 2.931 8 2 103.68 5 6 39 0 InChI=1S/C31H46O8/c1-17-25(33)26(35-4)27(36-5)28(38-17)39-20-8-11-29(2)19(15-20)6-7-23-22(29)9-12-30(3)21(10-13-31(23,30)34)18-14-24(32)37-16-18/h10,14,17,19-20,22-23,25-28,33-34H,6-9,11-13,15-16H2,1-5H3/t17-,19-,20+,22+,23-,25+,26+,27-,28+,29+,30-,31+/m1/s1 RICACBKPZFLFFK-VFBKJSQWSA-N CO[C@H]1[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC=C3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]([C@@H]1OC)O)C NPC110044 n.a. methyl (4S,4aS,6S,7R,7aS)-6-[(1S,4aS,7S,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate 101419892 24081 C27H38O13 570.2312413 -2.7514 3 1.009 13 4 187.51 8 5 40 1 InChI=1S/C27H38O13/c1-10-4-5-12-15(9-37-26(18(10)12)40-27-22(31)21(30)20(29)17(7-28)39-27)23(32)38-16-6-13-14(11(16)2)8-36-25(34)19(13)24(33)35-3/h9-14,16-22,26-31H,4-8H2,1-3H3/t10-,11+,12+,13-,14+,16-,17+,18-,19-,20+,21-,22+,26-,27-/m0/s1 RYNMWHZLOPICQA-SCWHPQJBSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@@H]2[C@@H](C)CC3)C(=O)O[C@H]2C[C@H]3[C@@H]([C@H]2C)COC(=O)[C@@H]3C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC110061 n.a. 4,7,7-trimethyl-3-methylidenebicyclo[2.2.1]heptane 123425 C11H18 150.1408506 2.0314 2.67 4.634 0 0 0 0 2 11 0 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3 ZASFWGOMAIPHLN-UHFFFAOYSA-N C=C1CC2C(C1(C)CC2)(C)C NPC110086 n.a. 7-(3,4-dimethoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one 14507159 UNPD143605 C19H16O7 356.0896029 -1.1248 2.78 2.108 1 0 72.45 4 4 26 0 InChI=1S/C19H16O7/c1-21-12-5-4-10(6-13(12)22-2)11-8-24-14-7-15-18(26-9-25-15)19(23-3)16(14)17(11)20/h4-8H,9H2,1-3H3 QXGISKPRHNUTQA-UHFFFAOYSA-N COc1cc(ccc1OC)c1coc2c(c1=O)c(OC)c1c(c2)OCO1 NPC110103 n.a. (2R)-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-11,12-diol 3048724 7324 C17H19NO3 285.1364935 -0.0201 2.89 1.044 2 2 52.93 1 4 21 0 InChI=1S/C17H19NO3/c1-21-13-3-2-12-5-7-18-6-4-11-8-15(19)16(20)9-14(11)17(12,18)10-13/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17?/m0/s1 GNBQGLMYBIWCOO-CWQZNGJJSA-N CO[C@H]1C=CC2=CCN3C2(C1)c1cc(O)c(cc1CC3)O NPC110108 n.a. 3-prop-2-enylbenzene-1,2-diol 292101 955 C9H10O2 150.0680796 0.1081 2.23 2.183 0 2 40.46 2 1 11 0 InChI=1S/C9H10O2/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,10-11H,1,4H2 PARWTEYYJSDGQM-UHFFFAOYSA-N Oc1c(CC=C)cccc1O NPC110110 n.a. [(2S,3S,4R,5R)-4-hydroxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 24862591 UNPD61945 C40H42O18 810.2371145 -3.5523 3.88 2.899 14 8 277.66 18 5 58 3 InChI=1S/C40H42O18/c1-52-28-18-24(6-14-27(28)44)9-16-31(45)53-20-30-35(49)38(56-33(47)17-8-23-4-12-26(43)13-5-23)40(57-30,58-39-37(51)36(50)34(48)29(19-41)55-39)21-54-32(46)15-7-22-2-10-25(42)11-3-22/h2-18,29-30,34-39,41-44,48-51H,19-21H2,1H3/b15-7+,16-9+,17-8+/t29-,30-,34-,35-,36+,37-,38+,39-,40+/m1/s1 AKRPKXVYRNFNPZ-QVHYGTEESA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(cc2)O)O)COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC110114 n.a. [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,10-diacetyloxy-2,4,8-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethylspiro[2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulene-9,2'-oxirane]-5-yl] benzoate 15385644 ZINC000059144714 C31H40O11 588.2570621 -1.8693 3.66 1.8 11 4 172.35 8 5 42 1 InChI=1S/C31H40O11/c1-15-19(34)13-30(28(4,5)38)22(15)23(36)25(42-27(37)18-10-8-7-9-11-18)29(6)21(40-16(2)32)12-20(35)31(14-39-31)24(29)26(30)41-17(3)33/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21-,23+,24-,25-,26-,29+,30-,31+/m0/s1 VXDWKDPOYAZLDR-TWEGWBIASA-N CC(=O)O[C@H]1C[C@H](O)[C@]2([C@@H]3[C@]1(C)[C@@H](OC(=O)c1ccccc1)[C@H](O)C1=C(C)[C@H](C[C@]1([C@H]3OC(=O)C)C(O)(C)C)O)OC2 NPC110117 n.a. 101286217 13051 C24H35NO4 401.2566086 -1.2418 3.55 1.74 5 2 70 3 6 29 0 InChI=1S/C24H35NO4/c1-5-25-11-22(4)7-6-19(28)24-17(22)8-15(20(24)25)23-10-14(16(27)9-18(23)24)12(2)21(23)29-13(3)26/h14-21,27-28H,2,5-11H2,1,3-4H3/t14-,15?,16+,17-,18-,19+,20?,21-,22+,23+,24+/m1/s1 CZXUYBQFBFSXKM-XHTNUOHHSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1C(C[C@H]23)[C@]12[C@H]4C[C@@H]([C@H](C1)C(=C)[C@H]2OC(=O)C)O)O NPC110146 n.a. UNPD219598 C20H30O2 302.2245802 3.5638 3.44 6.366 2 1 37.3 1 2 22 1 InChI=1S/C20H30O2/c1-14-7-5-8-15(2)11-12-17-18(20(17,3)4)13-16(19(21)22)10-6-9-14/h8-9,13,17-18H,5-7,10-12H2,1-4H3,(H,21,22)/t17-,18-/m1/s1 JXHXWPLGLBBOQS-QZTJIDSGSA-N CC1=CCCC(=C[C@@H]2[C@@H](CCC(=CCC1)C)C2(C)C)C(=O)O NPC11016 n.a. 3,4,5-trihydroxy-6-methylphthalaldehyde 3083587 UNPD56840 C9H8O5 196.0371734 -1.1237 1.9 0.608 2 3 94.83 2 1 14 0 InChI=1S/C9H8O5/c1-4-5(2-10)6(3-11)8(13)9(14)7(4)12/h2-3,12-14H,1H3 COJARPHAKVBMFD-UHFFFAOYSA-N O=Cc1c(C=O)c(O)c(c(c1C)O)O NPC110167 n.a. 22525188 11103 C26H26O8 466.1627678 0.3778 3.44 2.857 5 0 97.36 4 5 34 0 InChI=1S/C26H26O8/c1-6-12(2)25(29)34-21-14(4)13(3)7-15-8-17(30-5)20(27)24(28)26(15)10-31-23-19(26)16(21)9-18-22(23)33-11-32-18/h6-9,13-14,21H,10-11H2,1-5H3/b12-6-,15-7-/t13-,14-,21?,26+/m1/s1 PFTANZOUWVSEQC-CYBFFYOXSA-N C/C=C(\C(=O)OC1[C@H](C)[C@H](C)C=C2[C@@]3(c4c1cc1OCOc1c4OC3)C(=O)C(=O)C(=C2)OC)/C NPC110177 n.a. 38348951 ZINC000031157304 C14H14O6 278.0790382 -1.4416 2.34 0.513 6 1 82.06 2 4 20 0 InChI=1S/C14H14O6/c1-2-6-10-14(20-12(6)17)4-3-7-8(11(15)16)5-18-13(19-10)9(7)14/h3-7,9-10,13H,2H2,1H3,(H,15,16)/t6-,7+,9+,10-,13+,14-/m0/s1 GRJLGDWPUYQSHL-YFSQTLAZSA-N CC[C@@H]1C(=O)O[C@@]23[C@H]1O[C@@H]1[C@H]3[C@H](C=C2)C(=CO1)C(=O)O NPC110229 n.a. UNPD107482 C29H48O7 508.3400039 -2.6253 3.88 3.919 7 5 127.45 3 5 36 0 InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15-,16-,17+,18+,20-,21-,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1 IRHVLQMEQPABHG-OSFIPGAFSA-N O[C@H]1O[C@@H](C[C@@H](C1)C(C)C)[C@H]([C@H]1CC(=O)[C@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]([C@@H]2O)O)O)C NPC110233 n.a. 3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one 101422383 UNPD144562 C27H30O14 578.1635556 -4.8347 2.89 1.105 10 8 225.06 5 5 41 1 InChI=1S/C27H30O14/c1-9-17(29)20(32)23(35)26(37-9)39-12-5-3-11(4-6-12)25-22(34)19(31)16-14(28)7-13(8-15(16)41-25)40-27-24(36)21(33)18(30)10(2)38-27/h3-10,17-18,20-21,23-24,26-30,32-36H,1-2H3/t9-,10-,17-,18-,20+,21+,23+,24+,26-,27-/m0/s1 ZIJRKPBPPDDSDC-QUNFJXJJSA-N O[C@H]1[C@H](Oc2ccc(cc2)c2oc3cc(O[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)O)cc(c3c(=O)c2O)O)O[C@H]([C@@H]([C@H]1O)O)C NPC110248 n.a. 3-O-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate 5320846 UNPD112938 31884 C24H22O15 550.09587 -4.8854 2.45 -0.382 10 8 249.97 8 4 39 1 InChI=1S/C24H22O15/c25-7-14-18(32)20(34)21(35)24(37-14)39-16(31)6-15(30)38-23-19(33)17-12(29)4-9(26)5-13(17)36-22(23)8-1-2-10(27)11(28)3-8/h1-5,14,18,20-21,24-29,32,34-35H,6-7H2/t14-,18-,20+,21-,24+/m1/s1 GFEDXTCTEYKKLQ-UJKBSQBPSA-N OC[C@H]1O[C@@H](OC(=O)CC(=O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC110249 n.a. ZINC000095910216 C17H20O8 352.1158176 -1.7011 2.45 1.126 7 5 144.52 6 2 25 0 InChI=1S/C17H20O8/c18-11-4-1-10(2-5-11)3-6-15(22)25-13-8-17(24,9-14(20)21)7-12(19)16(13)23/h1-6,12-13,16,18-19,23-24H,7-9H2,(H,20,21)/b6-3-/t12-,13-,16-,17+/m1/s1 GJZFYEMLDRKGMP-VTLVEOOWSA-N OC(=O)C[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C\c1ccc(cc1)O)O NPC110250 n.a. 2-(1,3-benzodioxol-5-yl)-5,7-dimethoxychromen-4-one 11681403 UNPD6483 C18H14O6 326.0790382 -0.9099 2.78 2.607 1 0 63.22 3 4 24 0 InChI=1S/C18H14O6/c1-20-11-6-16(21-2)18-12(19)8-14(24-17(18)7-11)10-3-4-13-15(5-10)23-9-22-13/h3-8H,9H2,1-2H3 MGZNLFNSCDJZGJ-UHFFFAOYSA-N COc1cc(OC)c2c(c1)oc(cc2=O)c1ccc2c(c1)OCO2 NPC110253 n.a. 2-methyl-5,7-dimethylidenenona-1,8-diene 561666 C12H18 162.1408506 3.4662 2.78 4.564 0 0 0 6 0 12 0 InChI=1S/C12H18/c1-6-11(4)9-12(5)8-7-10(2)3/h6H,1-2,4-5,7-9H2,3H3 RCZAYHKXHPHBPX-UHFFFAOYSA-N C=CC(=C)CC(=C)CCC(=C)C NPC110273 n.a. methyl (E)-octadec-10-enoate 5364425 C19H36O2 296.2715304 -2.0917 3.33 8.513 2 0 26.3 16 0 21 2 InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h9-10H,3-8,11-18H2,1-2H3/b10-9+ HHZIOLLKZWLCOX-MDZDMXLPSA-N CCCCCCC/C=C/CCCCCCCCC(=O)OC NPC110290 n.a. methyl (1R,4aS,6R,7S,7aR)-4a,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 6325498 ZINC000038321769 12451 C17H26O12 422.1424263 -4.0788 2.01 -2.091 12 7 195.6 5 3 29 2 InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12+,14+,15-,16-,17-/m1/s1 VFYACENSDOLJGQ-MFOMSHGJSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@]3([C@@H]2[C@](C)(O)[C@@H](C3)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC110291 n.a. UNPD89240 C17H26O4 294.1831093 -0.0711 2.89 1.993 4 1 71.44 4 2 21 0 InChI=1S/C17H26O4/c1-11(18)5-6-12-13(19)7-8-14-16(12,2)9-4-10-17(14,3)15(20)21/h12,14H,4-10H2,1-3H3,(H,20,21)/t12-,14-,16+,17-/m0/s1 FNOAGICHBKKJLR-SDNTUTLCSA-N CC(=O)CC[C@H]1C(=O)CC[C@H]2[C@]1(C)CCC[C@]2(C)C(=O)O NPC110297 n.a. [(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 5315843 3586 C37H54O4 562.4022102 1.773 5.09 12.569 2 1 55.76 10 5 41 1 InChI=1S/C37H54O4/c1-24(2)8-7-9-25(3)30-14-15-31-29-13-12-27-23-28(18-20-36(27,4)32(29)19-21-37(30,31)5)41-35(39)17-11-26-10-16-33(38)34(22-26)40-6/h10-12,16-17,22,24-25,28-32,38H,7-9,13-15,18-21,23H2,1-6H3/b17-11-/t25?,28-,29?,30+,31?,32?,36-,37+/m0/s1 CPBQNAKTSMCPNH-MXSZASKGSA-N COc1cc(/C=C\C(=O)O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC[C@@H]3C(CCCC(C)C)C)C)C2)C)ccc1O NPC110304 n.a. 101235456 UNPD14124 C36H49NO9 639.3407321 -1.2622 4.32 2.681 10 1 112.99 12 7 46 1 InChI=1S/C36H49NO9/c1-7-37-18-34(19-41-3)25(39)16-26(43-5)36-23-15-22-24(42-4)17-35(28(23)30(22)45-20(2)38,29(33(36)37)31(44-6)32(34)36)46-27(40)14-13-21-11-9-8-10-12-21/h8-14,22-26,28-33,39H,7,15-19H2,1-6H3/b14-13+/t22-,23-,24+,25-,26+,28-,29+,30+,31+,32-,33-,34+,35-,36+/m1/s1 GEEMTDQCJBQOPP-TXYMQOQBSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@H]([C@@H]3OC(=O)C)[C@H](C2)OC)OC(=O)/C=C/c2ccccc2)[C@H](C[C@H]1O)OC NPC110322 n.a. [(5R,7R,8R,9R,10S,11R,13S,17S)-11-acetyloxy-17-[(2R,3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate 25223062 UNPD46190 C35H52O9 616.3611332 1.3699 4.32 3.01 9 2 128.59 8 5 44 0 InChI=1S/C35H52O9/c1-18(36)42-23-17-34(8)21(20-15-22(44-30(20)41-10)29(39)32(5,6)40)11-12-24(34)35(9)27(43-19(2)37)16-25-31(3,4)26(38)13-14-33(25,7)28(23)35/h12-14,20-23,25,27-30,39-40H,11,15-17H2,1-10H3/t20-,21-,22+,23+,25-,27+,28+,29+,30+,33-,34-,35+/m0/s1 VLHOBEFYZZUNTQ-CHMNAIGGSA-N CO[C@@H]1O[C@H](C[C@H]1[C@@H]1CC=C2[C@@]1(C)C[C@@H](OC(=O)C)[C@H]1[C@@]2(C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)[C@H](C(O)(C)C)O NPC110364 n.a. methyl (4aR,10aS)-5,6-dimethoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylate 10761833 UNPD6783 C23H32O4 372.2300595 1.328 3.55 5.959 2 0 44.76 5 3 27 1 InChI=1S/C23H32O4/c1-14(2)16-13-15-9-10-17-22(3,4)11-8-12-23(17,21(24)27-7)18(15)20(26-6)19(16)25-5/h9-10,13-14,17H,8,11-12H2,1-7H3/t17-,23+/m0/s1 YSNDSABGXVFRFW-GAJHUEQPSA-N COC(=O)[C@@]12CCCC([C@@H]2C=Cc2c1c(OC)c(c(c2)C(C)C)OC)(C)C NPC110377 n.a. (2S,3R)-2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid 72551521 C13H12O9 312.048132 -1.9047 1.9 -0.277 7 5 161.59 7 1 22 0 InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2-/t10-,11+/m1/s1 SWGKAHCIOQPKFW-ADAMHKFESA-N O=C(O[C@@H]([C@H](C(=O)O)O)C(=O)O)/C=C\c1ccc(c(c1)O)O NPC110388 n.a. UNPD34262 C28H36O10 532.2308474 -0.8612 3.44 4.414 10 1 134.66 10 4 38 0 InChI=1S/C28H36O10/c1-15-12-21(35-17(3)30)23(32)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-24(36-18(4)31)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20-,21+,22+,23+,24-,27-,28-/m0/s1 SPZUYBGWJJYLAL-GDQHFHIASA-N CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C[C@H]3[C@@H]([C@@]2(OC3(C)C)[C@H](C[C@H]([C@H]1O)OC(=O)C)C)OC(=O)C NPC110406 n.a. UNPD114030 C48H68O8 772.4914191 5.1312 5.86 10.693 8 2 122.66 19 3 56 2 InChI=1S/C48H68O8/c1-12-13-14-25-43(52)54-33-38(26-27-42-44(6,7)30-40(55-37(5)49)31-46(42,10)53)24-18-22-35(3)20-16-15-19-34(2)21-17-23-36(4)41(51)32-48-45(8,9)28-39(50)29-47(48,11)56-48/h15-24,26,39-40,50,53H,12-14,25,28-33H2,1-11H3/b16-15+,21-17+,22-18+,34-19+,35-20+,36-23+,38-24-/t27-,39-,40-,46+,47+,48-/m0/s1 AJKIHQWOELANGE-ISZZXZAVSA-N CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)\C)/C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(=O)C NPC110446 n.a. (3Z)-3-[2-(5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl)ethylidene]oxolan-2-one 57457805 C20H30O3 318.2194948 1.4525 3.33 5.307 3 0 38.83 2 4 23 1 InChI=1S/C20H30O3/c1-18(2)9-4-10-19(3)15(18)7-11-20(13-23-20)16(19)6-5-14-8-12-22-17(14)21/h5,15-16H,4,6-13H2,1-3H3/b14-5- MBPTXJNHCBXMBP-RZNTYIFUSA-N O=C1OCC/C/1=C/CC1C2(CCC3C1(C)CCCC3(C)C)OC2 NPC110459 n.a. (3aS,6R,7aS)-3,6,7,7a-tetrahydro-2H-1-benzofuran-3a,6-diol 101921142 UNPD59991 C8H12O3 156.0786442 -1.557 2.01 -0.572 3 2 49.69 0 2 11 0 InChI=1S/C8H12O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,6-7,9-10H,3-5H2/t6-,7-,8+/m0/s1 SWUWGVKRMOEGEN-BIIVOSGPSA-N O[C@H]1C=C[C@@]2([C@H](C1)OCC2)O NPC110467 n.a. UNPD55555 C26H38O9 494.2515828 1.4427 3.33 1.727 9 2 131.89 12 2 35 1 InChI=1S/C26H38O9/c1-10-13(3)23(30)33-16(12-17(27)25(6,7)32-9)15(5)18-19(28)21(29)26(8)22(35-26)20(18)34-24(31)14(4)11-2/h10-11,16-20,22,27-28H,5,12H2,1-4,6-9H3/b13-10-,14-11-/t16-,17-,18-,19-,20+,22-,26+/m1/s1 DHYQZUBULNBFRY-APRVYDDCSA-N C/C=C(\C(=O)O[C@H]1[C@H](C(=C)[C@@H](C[C@H](C(OC)(C)C)O)OC(=O)/C(=C\C)/C)[C@@H](O)C(=O)[C@]2([C@@H]1O2)C)/C NPC110473 n.a. 11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one 5319945 15070 C30H48O2 440.3654308 2.4906 4.54 8.752 2 1 37.3 1 5 32 1 InChI=1S/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-23,31H,9-19H2,1-7H3 LZJSBKQYABASHG-UHFFFAOYSA-N OCC1(C)CCC2(C(C1)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CCC(=O)C1(C)C)C NPC110481 n.a. [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoxy]-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate 10098958 UNPD72519 C28H34O11 546.2101119 -2.6055 3.33 4.923 11 5 164.37 10 4 39 1 InChI=1S/C28H34O11/c1-16-20(29)21(30)23(32)28(37-16)36-15-19-25(39-26(34)18-12-6-3-7-13-18)22(31)24(33)27(38-19)35-14-8-11-17-9-4-2-5-10-17/h2-13,16,19-25,27-33H,14-15H2,1H3/b11-8+/t16-,19+,20-,21+,22+,23+,24+,25+,27+,28+/m0/s1 ZUWHAGVBECTFRF-KTNHPNIZSA-N O[C@@H]1[C@@H](O)[C@H](OC/C=C/c2ccccc2)O[C@@H]([C@H]1OC(=O)c1ccccc1)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC110487 n.a. 5319697 14539 C26H31NO5 437.2202231 -1.818 3.66 4.728 3 0 57.23 2 4 32 0 InChI=1S/C26H31NO5/c1-29-23-13-18-14-24(26(23)30-2)31-20-9-6-17(7-10-20)8-11-25(28)32-21-15-19-5-3-4-12-27(19)22(18)16-21/h6-7,9-10,13-14,19,21-22H,3-5,8,11-12,15-16H2,1-2H3/t19?,21-,22-/m0/s1 RYPKMVJQIHUNPG-GFUWAVFVSA-N COc1c2Oc3ccc(cc3)CCC(=O)O[C@@H]3C[C@@H](c(c2)cc1OC)N1CCCCC1C3 NPC110492 n.a. 13943287 ZINC000097978537 C30H50O5 490.3658247 -0.3843 4.21 5.299 5 4 90.15 2 6 35 1 InChI=1S/C30H50O5/c1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19-,20-,21+,22-,23-,26+,27-,28-,29-,30+/m0/s1 WENNXORDXYGDTP-ODAITAILSA-N O[C@H]1C[C@@]2([C@]([C@H]1[C@]1(C)CC[C@@H](O1)C(O)(C)C)(C)CC[C@@]13[C@H]2C[C@H](O)[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C NPC11050 n.a. (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-5-hydroxy-2-[[(3S,5R,8R,9S,10S,13R,14R,17S)-10-(hydroxymethyl)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol 21579919 UNPD7229 C52H88O21 1048.58181 -4.1439 4.87 2.839 21 13 336.83 15 8 73 3 InChI=1S/C52H88O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,25-47,53-65H,8,10-23H2,1-7H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44-,45+,46-,47-,49+,50+,51+,52+/m0/s1 FGIYMEBIKKBKCN-AZFNEDKCSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(CO)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC110511 n.a. trideuterio(trideuteriomethylsulfanyl)methane 2724139 6406 C2H6S 62.01902119 0.7952 1.57 1.311 0 0 25.3 0 0 3 0 InChI=1S/C2H6S/c1-3-2/h1-2H3/i1D3,2D3 QMMFVYPAHWMCMS-WFGJKAKNSA-N C([2H])(SC([2H])([2H])[2H])([2H])[2H] NPC110516 n.a. 20055664 ZINC000095911208 C20H32O2 304.2402303 0.5402 3.44 4.64 2 2 40.46 1 4 22 0 InChI=1S/C20H32O2/c1-13-10-20-11-14(13)5-6-15(20)19(3)8-4-7-18(2,12-21)16(19)9-17(20)22/h14-17,21-22H,1,4-12H2,2-3H3/t14-,15+,16-,17+,18-,19+,20+/m1/s1 AMOBKAMJSKCUFH-PHUPPTAPSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1C[C@H](O)[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C NPC110528 n.a. (9R,10R,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one 22213307 C29H48O 412.3705162 2.9583 4.54 10.793 1 0 17.07 5 4 30 1 InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-25H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25?,28-,29-/m1/s1 XVNFRBRLEKVOLX-QBMLQINVSA-N CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C NPC110530 n.a. (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-(4-ethenylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 130179 UNPD60280 18086 C20H28O10 428.1682471 -2.7466 2.56 0.994 9 6 158.3 6 3 30 1 InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1 DIBOBJSTTKLQQV-QLDOSHOCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C=C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC110532 n.a. UNPD179399 C32H52O2 468.3967309 4.2489 4.76 11.695 2 0 26.3 6 4 34 1 InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,13,22,24-25,27-28H,10,12,14-20H2,1-9H3/t22-,24-,25+,27-,28-,30+,31-,32+/m0/s1 LJPRHQWBGLMFJJ-HXXBOFAMSA-N CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C)C)C NPC110539 n.a. 4'-methyl-2,2'-dioxospiro[1H-indole-3,6'-7,8,9,9a-tetrahydro-1H-quinolizine]-3'-carboxylic acid 5318488 11183 C18H18N2O4 326.1266571 -0.928 2.78 3.162 6 2 90.2 1 4 24 0 InChI=1S/C18H18N2O4/c1-10-15(16(22)23)14(21)9-11-5-4-8-18(20(10)11)12-6-2-3-7-13(12)19-17(18)24/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,19,24)(H,22,23) QQDWEMDBMCNRPU-UHFFFAOYSA-N OC(=O)C1=C(C)N2C(CC1=O)CCCC12C(=Nc2c1cccc2)O NPC110549 n.a. 2-methylheptadecane 15265 UNPD8716 C18H38 254.2973512 -2.8642 3.44 10.521 0 0 0 14 0 18 2 InChI=1S/C18H38/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h18H,4-17H2,1-3H3 RJWUMFHQJJBBOD-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(C)C NPC110556 n.a. 1-methyl-2-[(Z)-undec-6-enyl]quinolin-4-one 5319810 ZINC000031168219 14792 C21H29NO 311.2249145 -0.3881 3.55 7.826 2 0 20.31 9 2 23 1 InChI=1S/C21H29NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h6-7,12-13,15-17H,3-5,8-11,14H2,1-2H3/b7-6- ILAQTUNYLVMXNW-SREVYHEPSA-N CCCC/C=C\CCCCCc1cc(=O)c2c(n1C)cccc2 NPC110557 n.a. 5,7-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 10367864 11548 C21H20O13 480.0903907 -5.3524 2.34 -0.888 7 9 226.83 4 4 34 1 InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15+,17+,18-,21-/m1/s1 FOHXFLPXBUAOJM-YUVUVMNHSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O NPC110560 n.a. UNPD201654 C33H44O6 536.3137891 1.3012 4.43 5.759 5 2 85.22 2 4 39 1 InChI=1S/C33H44O6/c1-7-20(2)31-23(5)14-15-33(39-31)19-27-18-26(38-33)13-12-22(4)30(35)21(3)10-8-9-11-25-17-29(34)24(6)16-28(25)32(36)37-27/h8-12,14-17,20-21,23,26-27,30-31,34-35H,7,13,18-19H2,1-6H3/b10-8+,11-9+,22-12+/t20-,21-,23-,26+,27-,30-,31+,33+/m0/s1 SDBGKPBIPDFPFL-IQZMWPTLSA-N CC[C@@H]([C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@H](O2)C/C=C(\C)/[C@@H](O)[C@@H](C)/C=C/C=C/c2c(C(=O)O1)cc(C)c(c2)O)C NPC110572 n.a. 4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol 9818374 ZINC000013507846 C19H24O4 316.1674592 -0.5235 3.11 5.148 0 3 69.92 6 2 23 1 InChI=1S/C19H24O4/c1-12(8-14-4-6-16(20)18(22)10-14)13(2)9-15-5-7-17(21)19(11-15)23-3/h4-7,10-13,20-22H,8-9H2,1-3H3/t12-,13-/m1/s1 QKHJBWUGXMKHAK-CHWSQXEVSA-N COc1cc(ccc1O)C[C@H]([C@@H](Cc1ccc(c(c1)O)O)C)C NPC110575 n.a. UNPD230242 C19H30O5 338.2093241 -1.6197 3 1.127 5 4 97.99 4 3 24 0 InChI=1S/C19H30O5/c1-18(9-20)16-6-2-12-8-13(19(24,10-21)11-22)3-4-14(12)15(16)5-7-17(18)23/h2,9,13-17,21-24H,3-8,10-11H2,1H3/t13-,14-,15+,16+,17-,18-/m1/s1 LBIMNJHMFABCIU-GVLSGGHMSA-N OCC([C@@H]1CC[C@@H]2C(=CC[C@H]3[C@H]2CC[C@H]([C@]3(C)C=O)O)C1)(CO)O NPC110580 n.a. UNPD71145 C13H14O9 314.063782 -3.2474 1.9 -1.682 6 6 156.91 1 3 22 1 InChI=1S/C13H14O9/c14-2-5-8(17)10(19)12-11(21-5)6-3(13(20)22-12)1-4(15)7(16)9(6)18/h1,5,8,10-12,14-19H,2H2/t5-,8+,10-,11+,12-/m0/s1 GDYGAIKPBLFCKR-TWWHWWPASA-N OC[C@@H]1O[C@H]2[C@H]([C@H]([C@@H]1O)O)OC(=O)c1c2c(O)c(c(c1)O)O NPC11059 n.a. 442201 ZINC000030726870 4349 C18H17NO4 311.115758 -0.5224 2.89 2.013 1 1 51.16 0 5 23 0 InChI=1S/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/t12-/m0/s1 RUNKBNVIYGVBMW-LBPRGKRZSA-N CN1CCc2c3[C@@H]1Cc1cc4OCOc4cc1Oc3c(cc2)O NPC110621 n.a. (1S,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid 102019699 UNPD67292 C16H24O10 376.136947 -3.1798 2.12 -1.202 10 6 166.14 4 3 26 1 InChI=1S/C16H24O10/c1-5-2-7(18)10-6(14(22)23)4-24-15(9(5)10)26-16-13(21)12(20)11(19)8(3-17)25-16/h4-5,7-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1 YQLBRAQABHCUCV-XLVAKVDESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)C[C@@H]3O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC110628 n.a. UNPD90947 C57H94O26 1193.595508 -4.9663 4.87 2.284 26 14 423.49 20 8 83 3 InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/p-1/t25-,26+,27+,28+,29+,30+,31-,32+,33-,36+,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52-,54-,55+,56+,57-/m0/s1 NTYAVUNEPXGZQJ-RGRFCEFISA-M OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O NPC110629 n.a. [(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxy-3-methylphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate 10843931 UNPD151186 C57H79N7O18S 1181.52023 -5.3015 4.87 4.223 22 9 381 21 5 83 3 InChI=1S/C57H79N7O18S/c1-10-31(3)47-57(75)82-34(6)48(62-51(69)41(23-16-35-12-19-38(65)20-13-35)58-53(71)45(80-9)30-81-83(76,77)78)54(72)59-40(24-17-36-18-26-44(66)33(5)28-36)50(68)60-42-25-27-46(67)64(55(42)73)49(32(4)11-2)56(74)63(7)43(52(70)61-47)29-37-14-21-39(79-8)22-15-37/h12-15,18-22,26,28,31-32,34,40-43,45-49,65-67H,10-11,16-17,23-25,27,29-30H2,1-9H3,(H,58,71)(H,59,72)(H,60,68)(H,61,70)(H,62,69)(H,76,77,78)/t31-,32-,34+,40-,41-,42-,43-,45+,46+,47-,48-,49-/m0/s1 NLQWQLCUSBPPRU-CLQLWTEMSA-N COc1ccc(cc1)C[C@H]1C(=N[C@@H]([C@H](CC)C)C(=O)O[C@H](C)[C@H](N=C([C@@H](N=C([C@@H](COS(=O)(=O)O)OC)O)CCc2ccc(cc2)O)O)C(=N[C@H](C(=N[C@@H]2C(=O)N([C@H](C(=O)N1C)[C@H](CC)C)[C@H](O)CC2)O)CCc1ccc(c(c1)C)O)O)O NPC110634 n.a. [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate 102165353 UNPD117231 C62H100O22 1196.670625 -3.8 5.86 2.852 22 5 273.74 19 9 84 2 InChI=1S/C62H100O22/c1-30(2)31(3)22-47(65)80-46-29-45-58(10)18-17-39(23-38(58)16-19-61(45,68)62(69)21-20-60(67,37(9)63)59(46,62)11)79-48-24-40(64)54(33(5)75-48)81-50-26-42(71-13)56(34(6)76-50)83-52-28-44(73-15)57(36(8)78-52)84-51-27-43(72-14)55(35(7)77-51)82-49-25-41(70-12)53(66)32(4)74-49/h16,22,30,32-36,39-46,48-57,64,66-69H,17-21,23-29H2,1-15H3/b31-22+/t32-,33+,34+,35+,36-,39-,40-,41+,42+,43-,44+,45+,46+,48-,49-,50-,51-,52-,53-,54+,55+,56+,57-,58-,59+,60+,61-,62+/m0/s1 IIBLKIXLYUOCQN-KRZKCPRISA-N CO[C@@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)/C=C(/C(C)C)\C)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C NPC110641 n.a. 1-methylimidazolidine-2,4-dione 69217 UNPD113123 C4H6N2O2 114.0429274 -0.9437 1.46 -0.841 4 1 52.9 0 1 8 0 InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8) RHYBFKMFHLPQPH-UHFFFAOYSA-N OC1=NC(=O)N(C1)C NPC110646 n.a. 4-[(5aR,6S,11aR)-8-hydroxy-9-methoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydrobenzo[h][2,4]benzodioxepin-6-yl]benzene-1,2-diol 102004573 ZINC000238747254 C22H26O6 386.1729386 -1.8876 3.22 2.813 2 3 88.38 2 4 28 0 InChI=1S/C22H26O6/c1-22(2)27-10-14-6-13-8-20(26-3)19(25)9-15(13)21(16(14)11-28-22)12-4-5-17(23)18(24)7-12/h4-5,7-9,14,16,21,23-25H,6,10-11H2,1-3H3/t14-,16-,21-/m0/s1 GACLBPGDLVRRRN-HTZUNMPGSA-N COc1cc2C[C@H]3COC(OC[C@@H]3[C@H](c2cc1O)c1ccc(c(c1)O)O)(C)C NPC110648 n.a. 2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,7-tetramethoxychromen-4-one 44258049 ZINC000015271647 10161 C21H22O9 418.1263823 -1.6148 2.78 1.513 2 1 101.91 7 3 30 0 InChI=1S/C21H22O9/c1-24-12-7-10(8-13(25-2)16(12)22)18-21(29-6)17(23)15-11(30-18)9-14(26-3)19(27-4)20(15)28-5/h7-9,22H,1-6H3 AODUPPDRCWXZLS-UHFFFAOYSA-N COc1cc2oc(c3cc(OC)c(c(c3)OC)O)c(c(=O)c2c(c1OC)OC)OC NPC110649 n.a. 6-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene 627188 38290 C21H32O 300.2453156 1.7314 3.66 8.73 0 0 9.23 2 3 22 1 InChI=1S/C21H32O/c1-14(2)16-12-15-8-9-19-20(3,4)10-7-11-21(19,5)17(15)13-18(16)22-6/h12-14,19H,7-11H2,1-6H3 MFLORYHKYXIQMH-UHFFFAOYSA-N COc1cc2c(cc1C(C)C)CCC1C2(C)CCCC1(C)C NPC110661 n.a. (10R,13S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[1-[5-methyl-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]ethyl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one 11968816 16240 C45H74O17 886.4926009 -4.4287 4.54 3.571 17 9 263.75 9 8 62 2 InChI=1S/C45H74O17/c1-18-7-10-29(59-40(18)62-42-38(55)35(52)32(49)21(4)57-42)19(2)24-8-9-25-23-16-28(47)27-15-22(11-13-45(27,6)26(23)12-14-44(24,25)5)58-43-39(36(53)33(50)30(17-46)60-43)61-41-37(54)34(51)31(48)20(3)56-41/h18-27,29-43,46,48-55H,7-17H2,1-6H3/t18?,19?,20-,21-,22?,23?,24?,25?,26?,27?,29?,30+,31-,32-,33+,34+,35+,36-,37+,38+,39+,40?,41+,42+,43+,44+,45+/m0/s1 QZOALWMSYRBZSA-JKFXPEACSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2)C(=O)CC2C3CC[C@]3(C2CCC3C(C2CCC(C(O2)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC110673 n.a. [(2R,3R,4R,5S)-3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 9982777 ZINC000025763027 C20H20O14 484.0853053 -4.7093 2.12 -0.954 8 9 243.9 8 3 34 1 InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2/t13-,16-,19+,20-/m1/s1 FEPAFOYQTIEEIS-LONLNUGOSA-N O=C(c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@@H]([C@@]([C@@H]1O)(O)COC(=O)c1cc(O)c(c(c1)O)O)O NPC110676 n.a. UNPD189091 C30H46O6 502.3294392 0.7014 4.1 6.101 6 4 115.06 3 5 36 1 InChI=1S/C30H46O6/c1-16(2)17-7-12-30(25(35)36)14-13-27(4)18(22(17)30)15-19(31)23-26(3)10-9-21(32)29(6,24(33)34)20(26)8-11-28(23,27)5/h17-23,31-32H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17-,18+,19+,20+,21+,22+,23-,26-,27+,28+,29-,30-/m0/s1 VZYJGZZXVOHUMY-YWDIVLBZSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)C(=O)O)O)C(=O)O NPC110686 n.a. [(2Z)-3,7-dimethylocta-2,6-dienyl] 3-methylbutanoate 6429039 UNPD107713 C15H26O2 238.1932801 3.3166 2.89 4.594 2 0 26.3 8 0 17 0 InChI=1S/C15H26O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,9,13H,6,8,10-11H2,1-5H3/b14-9- SOUKTGNMIRUIQN-ZROIWOOFSA-N CC(CC(=O)OC/C=C(\CCC=C(C)C)/C)C NPC11069 n.a. UNPD26587 C22H36O4 364.2613596 1.0883 3.44 6.158 4 1 63.6 8 2 26 1 InChI=1S/C22H36O4/c1-15(13-20(24)25)10-12-22(5)16(2)8-9-18-19(22)7-6-11-21(18,4)14-26-17(3)23/h9,15-16,19H,6-8,10-14H2,1-5H3,(H,24,25)/t15-,16+,19-,21+,22-/m1/s1 AQFJNPAKSUOMPS-ZBWGPZDVSA-N CC(=O)OC[C@]1(C)CCC[C@@H]2C1=CC[C@@H]([C@@]2(C)CC[C@H](CC(=O)O)C)C NPC110693 n.a. (3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one 23659788 UNPD169303 C29H46O2 426.3497807 2.0898 4.43 8.533 2 1 37.3 5 4 31 1 InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h7,17-19,22-25,27,30H,8-16H2,1-6H3/b20-7-/t19-,22+,23-,24+,25+,27+,28+,29-/m1/s1 LVYIOIIDBKGTEP-WHKAJQBWSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C NPC110711 n.a. methyl 14-methylhexadecanoate 520159 40787 C18H36O2 284.2715304 -2.6817 3.22 8.399 2 0 26.3 15 0 20 2 InChI=1S/C18H36O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3 AOAFVSVYRSUDBN-UHFFFAOYSA-N CCC(CCCCCCCCCCCCC(=O)OC)C NPC110729 n.a. (1S,4R)-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene 20055133 ZINC000001733040 C10H16 136.1252005 1.9379 2.56 4.523 0 0 0 0 2 10 0 InChI=1S/C10H16/c1-9(2)8-4-6-10(9,3)7-5-8/h4,6,8H,5,7H2,1-3H3/t8-,10+/m1/s1 KUKRLSJNTMLPPK-SCZZXKLOSA-N CC1(C)[C@H]2CC[C@]1(C)C=C2 NPC110740 n.a. UNPD127403 C15H26O2 238.1932801 1.8017 2.89 3.885 2 2 40.46 4 1 17 0 InChI=1S/C15H26O2/c1-11(2)6-5-7-12(3)13-8-9-15(4,17)14(16)10-13/h6,8-9,12-14,16-17H,5,7,10H2,1-4H3/t12-,13+,14-,15+/m0/s1 YRFJMOGROZTYPC-LJISPDSOSA-N CC(=CCC[C@@H]([C@@H]1C=C[C@@]([C@H](C1)O)(C)O)C)C NPC110758 n.a. 7-hydroxy-1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dione 101493019 ZINC000070454958 26435 C18H12O4 292.0735589 0.142 3 2.341 2 1 67.51 0 4 22 0 InChI=1S/C18H12O4/c1-8-7-22-18-12-4-3-10-9(2)13(19)6-5-11(10)15(12)17(21)16(20)14(8)18/h3-7,19H,1-2H3 BPLLXEHFWRSRLV-UHFFFAOYSA-N O=C1C(=O)c2c(C)coc2c2c1c1ccc(c(c1cc2)C)O NPC110765 n.a. 6419993 C20H24O9 408.1420323 -0.745 2.67 1.176 9 2 128.59 1 6 29 0 InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15+,17?,18?,19-,20?/m1/s1 FPUXKXIZEIDQKW-ZJZLDMJOSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)C13C4(C2)[C@H](OC3=O)C[C@H](C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C NPC110789 n.a. 7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene 15094 32688 C15H24 204.1878008 2.2603 3.11 5.942 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3 WRHGORWNJGOVQY-UHFFFAOYSA-N CC1=CC2C(CC1)C(=C)CCC2C(C)C NPC110822 n.a. methyl (1S,5R,7S)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 3085296 C17H26O11 406.1475117 -3.3679 2.12 -2.002 11 6 175.37 5 3 28 2 InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9?,10?,11-,12+,13-,15+,16+,17+/m1/s1 KKSYAZCUYVRKML-QDXNKOLPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C(C3C2[C@@](C)(O)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC110823 n.a. 5,7-dihydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 5318789 12186 C28H32O16 624.1690349 -5.7305 2.78 -1.098 11 9 254.52 7 5 44 2 InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-14(31)6-12(30)7-15(17)42-25(26)10-3-11(29)5-13(4-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27-,28-/m0/s1 CHOMRSQGIORTSD-CMWHQFSMSA-N COc1cc(O)cc(c1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O NPC110838 n.a. 5-[(2R,3R)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol 101846310 UNPD155351 C15H14O6 290.0790382 -2.494 2.45 0.835 1 5 110.38 1 3 21 0 InChI=1S/C15H14O6/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8/h1-2,4-6,12,15-20H,3H2/t12-,15-/m1/s1 GMPPKSLKMRADRM-IUODEOHRSA-N Oc1ccc2c(c1)O[C@@H]([C@@H](C2)O)c1cc(O)c(c(c1)O)O NPC110851 n.a. MOL007672 C10H14O3 182.0942943 -0.9662 2.23 -1.149 3 2 57.53 1 2 13 0 InChI=1S/C10H14O3/c11-5-6-3-10(13)8-2-1-7(12)4-9(6)8/h3,8-11,13H,1-2,4-5H2/t8-,9-,10-/m0/s1 CRBSAZLIQYMCMG-GUBZILKMSA-N OCC1=C[C@@H]([C@@H]2[C@H]1CC(=O)CC2)O NPC110854 n.a. (3S)-5-hydroxy-2,2,8-trimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydropyrano[3,2-g]chromen-6-one 10478277 ZINC000038940718 C21H26O10 438.152597 -2.2796 2.67 -0.13 7 5 155.14 3 4 31 0 InChI=1S/C21H26O10/c1-8-4-10(23)15-12(28-8)6-11-9(16(15)24)5-14(21(2,3)31-11)30-20-19(27)18(26)17(25)13(7-22)29-20/h4,6,13-14,17-20,22,24-27H,5,7H2,1-3H3/t13-,14+,17-,18+,19-,20+/m1/s1 QVUPQEXKTXSMKX-JJDILSOYSA-N OC[C@H]1O[C@@H](O[C@H]2Cc3c(OC2(C)C)cc2c(c3O)c(=O)cc(o2)C)[C@@H]([C@H]([C@@H]1O)O)O NPC110855 n.a. 21125413 UNPD59418 C38H50O6 602.3607393 3.8728 4.98 8.882 4 2 100.9 8 4 44 1 InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37-,38-/m1/s1 KXTNVBQRLRYVCO-OGHRFRAUSA-N CC(=CC[C@@]12C(=O)C(=C3[C@](C1=O)(C[C@H](C(O3)(C)C)CC=C(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C NPC110865 n.a. UNPD92364 C17H11NO3 277.0738932 -0.7759 2.89 2.829 2 1 59.42 1 4 21 0 InChI=1S/C17H11NO3/c1-21-17-12(19)8-9-6-7-18-15-13(9)14(17)10-4-2-3-5-11(10)16(15)20/h2-8,19H,1H3 PKVQZNFAWUGREW-UHFFFAOYSA-N COc1c(O)cc2c3c1c1ccccc1C(=O)c3ncc2 NPC110872 n.a. 5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one 5488886 38516 C27H30O14 578.1635556 -5.3671 2.89 -0.913 10 9 236.06 5 5 41 1 InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27-/m0/s1 ZIIBNXKQZAUBRD-VVZHCWMZSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC110879 n.a. UNPD36829 C19H30O8 386.1940679 -1.1243 2.67 1.223 8 5 136.68 4 2 27 0 InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6-,11-,12+,14+,15-,16+,17-,19+/m0/s1 XTODSGVDHGMKSN-JAAWGWRJSA-N OC[C@H]1O[C@@H](O[C@]2(C)C[C@@H](O)CC(C2=C=CC(=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC110885 n.a. 2-ethylsulfanylpropane 21228 ZINC000001635599 C5H12S 104.0659714 0.9955 1.9 2.324 0 0 25.3 2 0 6 0 InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3 NZUQQADVSXWVNW-UHFFFAOYSA-N CCSC(C)C NPC110895 n.a. octadecan-5-ol 33601 15940 C18H38O 270.2922658 -4.7281 3.33 8.497 1 1 20.23 15 0 19 2 InChI=1S/C18H38O/c1-3-5-7-8-9-10-11-12-13-14-15-17-18(19)16-6-4-2/h18-19H,3-17H2,1-2H3 QANCZOOABLPKBN-UHFFFAOYSA-N CCCCCCCCCCCCCC(CCCC)O NPC110905 n.a. (5R,8R,9R,10R,13R,14R,17S)-17-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 57404333 41458 C30H50O3 458.3759955 2.2904 4.43 8.347 3 2 57.53 5 4 33 1 InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-23,25,32-33H,1,9-18H2,2-8H3/t20-,21-,22+,23-,25?,28+,29-,30-/m1/s1 RHHDOPOBWMUHDL-HVZYUJLJSA-N C=C([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CCC(C(O)(C)C)O NPC110906 n.a. 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 5489470 ZINC000067911143 C27H30O15 594.1584703 -5.6787 2.78 -0.654 11 9 245.29 6 5 42 2 InChI=1S/C27H30O15/c1-9-17(32)21(36)25(42-26-22(37)20(35)18(33)15(8-28)40-26)27(38-9)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20-,21+,22+,25+,26-,27-/m0/s1 BCNBWICEIXAVQF-DLVIKRKZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC110907 n.a. 9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-2-one 11357654 11462 C10H12N4O5 268.0807695 -1.9895 1.57 -1.747 8 4 133.75 2 3 19 0 InChI=1S/C10H12N4O5/c15-2-5-6(16)7(17)9(19-5)14-3-12-4-1-11-10(18)13-8(4)14/h1,3,5-7,9,15-17H,2H2,(H,11,13,18)/t5-,6-,7-,9?/m1/s1 PFUVWXNGEZZGDC-PILSHRGASA-N OC[C@H]1OC([C@@H]([C@@H]1O)O)n1cnc2c1nc(O)nc2 NPC110918 n.a. (E)-4-[(1R,4S,6R)-4-hydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-one 21630918 UNPD225602 C13H22O2 210.1619799 0.8312 2.67 2.87 2 1 37.3 2 1 15 0 InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/b6-5+/t9-,11+,12+/m1/s1 FEQPLOLFLKUQNO-KQKLDACOSA-N O[C@H]1C[C@@H](C)[C@@H](C(C1)(C)C)/C=C/C(=O)C NPC110939 n.a. UNPD116938 C39H50O24 902.2692025 -8.6725 3.11 -3.454 20 14 383.36 11 7 63 3 InChI=1S/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35-47,49-54H,9-10H2,1-2H3/t11-,12+,18-,19-,21-,22+,23-,24+,26+,27+,28+,29+,30-,31-,33-,35-,36+,37+,38+,39+/m0/s1 WGIYIIVVCUJTAO-CJLUPAMMSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)O[C@@H]([C@H]2O)C)[C@H]([C@@H]([C@H]1O)O)O NPC110942 n.a. 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 44258797 1935 C21H20O11 448.1005615 -4.4318 2.56 0.18 7 7 186.37 4 4 32 1 InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17?,18?,21+/m1/s1 JPUKWEQWGBDDQB-ZVIPYZFUSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C([C@@H]1O)O)O NPC110956 n.a. UNPD12447 C14H25N3O9 379.1590794 -4.5471 1.68 -3.119 12 9 207.92 6 2 26 2 InChI=1S/C14H25N3O9/c15-1-5(17-14-11(23)8(20)6(19)4-25-14)2-16-13-12(24)10(22)9(21)7(3-18)26-13/h5-14,16-24H,2-4H2/t5-,6-,7+,8-,9+,10-,11+,12+,13+,14+/m0/s1 BTGYSUHNSKOEKC-KDVPNKOHSA-N N#C[C@H](N[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)CN[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC110963 n.a. UNPD25296 C37H50N4O2 582.3933768 -0.9697 4.87 4.828 5 3 65.97 1 8 43 0 InChI=1S/C37H50N4O2/c1-39-21-16-28-27-14-12-15-31(42)32(27)38-33(28)34(39)29-24-37(43)18-9-5-2-3-6-10-19-40-22-17-30(29)36(25-40)23-26-13-8-4-7-11-20-41(26)35(36)37/h2,5,8,12-15,24,26,30,34-35,38,42-43H,3-4,6-7,9-11,16-23,25H2,1H3/b5-2-,13-8-/t26-,30-,34+,35+,36-,37-/m0/s1 YLCJIWKKTUUEQE-YPKACTCFSA-N CN1CCc2c([C@H]1C1=C[C@@]3(O)CC/C=C\CCCCN4CC[C@@H]1[C@@]1([C@H]3N3[C@H](C1)C=CCCCC3)C4)[nH]c1c2cccc1O NPC110966 n.a. (2S)-4-[(E)-2-[(2R)-2-carboxy-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid 102154177 11204 C30H34N2O19 726.1755769 -5.2011 2.45 -3.008 19 11 343.33 11 5 51 3 InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33-39H,4-5,8H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)/b2-1+/t12-,14+,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1 HNGVOGUQLNOBKK-UELJFMSOSA-N OC[C@H]1O[C@@H](Oc2cc3C[C@@H](N(c3cc2O)/C=C/C2=CC(=N[C@@H](C2)C(=O)O)C(=O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O NPC110973 n.a. 2-(2,6-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one 5318369 ZINC000014756902 10794 C18H16O6 328.0946882 -1.1193 2.78 2.161 1 1 74.22 4 3 24 0 InChI=1S/C18H16O6/c1-21-10-7-11(19)17-12(20)9-16(24-15(17)8-10)18-13(22-2)5-4-6-14(18)23-3/h4-9,19H,1-3H3 SYNMHBLAWSMSHJ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1c(OC)cccc1OC NPC11099 n.a. hexylbenzene 14109 ZINC000001760823 17110 C12H18 162.1408506 -1.0383 2.78 7.23 0 0 0 5 1 12 1 InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3 LTEQMZWBSYACLV-UHFFFAOYSA-N CCCCCCc1ccccc1 NPC110990 n.a. 118701087 C45H73NO16 883.4929353 -4.7299 4.54 2.366 17 10 258.71 8 9 62 2 InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25?,26?,27?,28-,29-,30?,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 QCTMYNGDIBTNSK-QEXRXOOOSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4C3CC[C@]3(C4CC4C3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC111005 n.a. 102298136 UNPD182128 C20H26O6 362.1729386 -1.7089 3 -1.262 6 4 107.22 1 3 26 0 InChI=1S/C20H26O6/c1-10-11-6-12(22)13-18-5-3-4-17(2,8-21)14(18)16(24)20(25,26-9-18)19(13,7-11)15(10)23/h3,5,11,13-16,21,23-25H,1,4,6-9H2,2H3/t11-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 CUCFNRCZJOPOQI-ODKKBYQLSA-N OC[C@]1(C)CC=C[C@@]23[C@@H]1[C@H](O)[C@@](O)(OC2)[C@]12[C@H]3C(=O)C[C@H](C1)C(=C)[C@H]2O NPC111032 n.a. UNPD12245 C52H84O21 1044.55051 -4.5846 4.87 3.621 21 12 333.67 11 9 73 3 InChI=1S/C52H84O21/c1-23-32(56)36(60)39(63)43(69-23)72-41-34(58)27(55)20-67-45(41)68-21-28-35(59)37(61)40(64)44(70-28)73-46(65)52-16-14-47(2,3)18-25(52)24-8-9-30-48(4)12-11-31(71-42-38(62)33(57)26(54)19-66-42)49(5,22-53)29(48)10-13-51(30,7)50(24,6)15-17-52/h8,23,25-45,53-64H,9-22H2,1-7H3/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1 KSTQGAKOIAOIMP-QTQMMCRUSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O NPC111037 n.a. (1R,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol 102283771 ZINC000014585197 C18H20O5 316.1310737 -1.362 2.89 1.776 3 5 101.15 6 2 23 0 InChI=1S/C18H20O5/c1-2-3-11-4-6-15(20)13(8-11)14-9-12(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18+/m0/s1 BVHBMPTTZTZCCL-ZWKOTPCHSA-N C=CCc1ccc(c(c1)c1cc(ccc1O)[C@H]([C@H](CO)O)O)O NPC11105 n.a. UNPD215196 C34H46O9 598.3141831 -1.4373 4.21 5.787 9 1 128.73 12 6 43 2 InChI=1S/C34H46O9/c1-20(35)41-30-29(21-10-13-27(38)40-19-21)33(3)17-15-24-25(34(33)31(30)43-34)12-11-22-18-23(14-16-32(22,24)2)42-28(39)9-7-5-4-6-8-26(36)37/h10,13,19,22-25,29-31H,4-9,11-12,14-18H2,1-3H3,(H,36,37)/t22-,23-,24+,25+,29+,30-,31-,32-,33-,34-/m1/s1 WNMNOTRKSZQFML-AZCSNNFNSA-N OC(=O)CCCCCCC(=O)O[C@@H]1CC[C@@]2([C@@H](C1)CC[C@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C NPC11107 n.a. UNPD155303 C23H36O3 360.266445 1.0948 3.66 5.253 3 0 35.53 0 5 26 1 InChI=1S/C23H36O3/c1-19(2)16-8-11-22-12-15(23(13-22)14-25-20(3,4)26-23)6-7-17(22)21(16,5)10-9-18(19)24/h15-17H,6-14H2,1-5H3/t15-,16-,17+,21-,22+,23-/m0/s1 CUMXMFWUFRFNQK-OWNZSMNJSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]13[C@@H]2CC[C@@H](C1)[C@]1(C3)COC(O1)(C)C)C NPC111076 n.a. UNPD106526 C41H70O12 754.4867277 -1.1385 4.65 5.872 12 8 198.76 10 6 53 3 InChI=1S/C41H70O12/c1-21(2)24(42)12-18-41(8,53-36-34(49)32(47)31(46)26(52-36)20-51-35-33(48)30(45)25(43)19-50-35)23-11-16-39(6)22(23)9-10-28-38(5)15-14-29(44)37(3,4)27(38)13-17-40(28,39)7/h22-36,42-49H,1,9-20H2,2-8H3/t22-,23+,24-,25-,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36+,38+,39-,40-,41+/m1/s1 GYEKCJGRICQYHS-PGYIIFTFSA-N O[C@@H](C(=C)C)CC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C NPC111077 n.a. (1R,5R,7R,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one 102586046 UNPD29252 C20H24O5 344.1623739 -0.1078 3.11 2.285 3 1 64.99 6 3 25 0 InChI=1S/C20H24O5/c1-5-8-20-10-13(12-6-7-14(23-2)15(9-12)24-3)17(19(20)22)18(21)16(11-20)25-4/h5-7,9,11,13,17,19,22H,1,8,10H2,2-4H3/t13-,17-,19-,20+/m0/s1 MDBRPWOYUFAZSN-SOUCHZLYSA-N C=CC[C@@]12C[C@H]([C@H]([C@@H]2O)C(=O)C(=C1)OC)c1ccc(c(c1)OC)OC NPC111082 n.a. MOL004899 C42H64O15 808.4245213 -1.1596 4.43 6.721 15 8 249.97 7 7 57 3 InChI=1S/C42H64O15/c1-37(2)21-10-13-42(7)22(9-8-19-20-18-39(4,36(52)53)15-14-38(20,3)16-17-41(19,42)6)40(21,5)12-11-23(37)54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49/h8,20-31,34-35,43-47H,9-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t20-,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1 BCNKILSUUHWRTG-WTRZSJPGSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C NPC111089 n.a. [(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 24827937 UNPD134416 C32H38O18 710.2058144 -4.2842 3 -0.524 13 9 280.82 14 4 50 3 InChI=1S/C32H38O18/c1-44-18-10-14(3-6-16(18)34)4-7-22(36)49-30-28(42)25(39)20(12-33)47-32(30)46-13-21-26(40)27(41)29(43)31(48-21)50-23(37)8-5-15-9-17(35)24(38)19(11-15)45-2/h3-11,20-21,25-35,38-43H,12-13H2,1-2H3/b7-4+,8-5+/t20-,21-,25-,26-,27+,28+,29-,30-,31+,32-/m1/s1 SEVJYMQXYBHPLE-ORCPWHRNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3cc(O)c(c(c3)OC)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O NPC111091 n.a. UNPD102439 C27H42O 382.323566 1.4459 4.32 8.991 1 1 20.23 4 4 28 1 InChI=1S/C27H42O/c1-6-18(2)7-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7-10,18-19,21,23-25,28H,6,11-17H2,1-5H3/b8-7+/t18-,19+,21+,23-,24-,25-,26+,27-/m1/s1 MNROHYHANPHBJO-NNUSOKIPSA-N CC[C@H](/C=C/[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C)C NPC111101 n.a. [(3S,5S,6S)-6-[5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxochromen-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate 44259071 6962 C35H42O16 718.2472853 -3.0137 3.55 1.646 12 7 240.36 11 5 51 3 InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-25(41)32(30(49-31(19)23)17-7-9-18(45-5)10-8-17)50-35-28(44)33(29(15(3)46-35)47-16(4)37)51-34-27(43)26(42)24(40)22(13-36)48-34/h6-10,12,15,22,24,26-29,33-36,38-40,42-44H,11,13H2,1-5H3/t15?,22?,24-,26+,27?,28+,29+,33?,34+,35+/m1/s1 UYALDZZEAZIEME-GBPKPTSISA-N OCC1O[C@@H](OC2[C@H](O)[C@@H](OC([C@@H]2OC(=O)C)C)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)O)c2ccc(cc2)OC)C([C@H]([C@@H]1O)O)O NPC111107 n.a. 5316572 30868 C27H40O3 412.2977451 1.1737 4.1 6.543 3 1 38.69 0 6 30 1 InChI=1S/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,13,16-17,20-24,28H,6-12,14-15H2,1-4H3/t16-,17?,20?,21?,22?,23?,24?,25+,26+,27?/m1/s1 GPPRBZOWVGZNTF-FMSXYJKNSA-N C[C@@H]1CCC2(OC1)OC1C(C2C)[C@@]2(C(C1)C1CC=C3[C@](C1CC2)(C)CCC(=C3)O)C NPC111119 n.a. UNPD159134 C15H22O3 250.1568946 0.5005 2.78 1.487 3 2 57.53 2 2 18 0 InChI=1S/C15H22O3/c1-10-4-3-5-11(8-16)14(18)6-13-12(10)7-15(13,2)9-17/h5,12-13,16-17H,1,3-4,6-9H2,2H3/b11-5-/t12-,13-,15+/m1/s1 YFJGKPLRMWQNGT-XGXDMWQASA-N OC/C/1=C/CCC(=C)[C@@H]2[C@@H](CC1=O)[C@](C2)(C)CO NPC111131 n.a. hydron;2-(1H-imidazol-5-yl)ethanamine 70180702 C5H9N3 112.0874723 -2.1407 1.68 0.081 2 2 56.32 2 1 8 0 InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+1 NTYJJOPFIAHURM-UHFFFAOYSA-O C(c1cnc[nH]1)C[NH3+] NPC111138 n.a. 2-hydroxypentanoic acid 98009 C5H10O3 118.0629942 -1.3819 1.68 0.336 3 2 57.53 3 0 8 0 InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) JRHWHSJDIILJAT-UHFFFAOYSA-N CCCC(C(=O)O)O NPC111175 n.a. 8-hydroxy-5-[6-hydroxy-4-oxo-2-(2-phenylethyl)chromen-5-yl]-2-(2-phenylethyl)chromen-4-one 5316930 ZINC000070454501 25822 C34H26O6 530.1729386 -1.2918 4.54 9.386 2 2 93.06 7 6 40 1 InChI=1S/C34H26O6/c35-26-17-18-30-33(29(38)19-23(39-30)13-11-21-7-3-1-4-8-21)31(26)25-15-16-27(36)34-32(25)28(37)20-24(40-34)14-12-22-9-5-2-6-10-22/h1-10,15-20,35-36H,11-14H2 SMOBXNQIPGOTNB-UHFFFAOYSA-N O=c1cc(CCc2ccccc2)oc2c1c(ccc2O)c1c(O)ccc2c1c(=O)cc(o2)CCc1ccccc1 NPC111182 n.a. UNPD189453 C22H22O11 462.1162115 -3.6793 2.67 1.326 7 6 175.37 5 4 33 1 InChI=1S/C22H22O11/c1-30-11-6-12-15(17(26)19(28)21(31-12)9-2-4-10(24)5-3-9)13(7-11)32-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18,20,22-25,27-29H,8H2,1H3/t14-,16+,18+,20-,22+/m1/s1 POZDZAFHYWTJCO-GHHVHKICSA-N OC[C@H]1O[C@H](Oc2cc(OC)cc3c2c(=O)c(c(o3)c2ccc(cc2)O)O)[C@@H]([C@H]([C@H]1O)O)O NPC111188 n.a. 21575881 36402 C32H36O14 644.2105058 -2.8908 3.44 1.409 12 6 210.9 3 4 46 2 InChI=1S/C32H36O14/c1-2-19-20-12-26(36)41-10-9-16-3-8-22(34)24(11-16)44-18-6-4-17(5-7-18)23(35)15-42-30(40)21(20)14-43-31(19)46-32-29(39)28(38)27(37)25(13-33)45-32/h2-8,11,14,20,23,25,27-29,31-35,37-39H,9-10,12-13,15H2,1H3/b19-2+/t20-,23?,25+,27+,28-,29+,31-,32-/m0/s1 DLYOKZZUSFCIKC-WZLAJBPLSA-N C/C=C\1/[C@@H](OC=C2[C@H]1CC(=O)OCCc1ccc(c(c1)Oc1ccc(C(COC2=O)O)cc1)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC11119 n.a. (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 443917 UNPD132907 C27H30O14 580.1792057 -4.835 2.89 -1.095 10 10 218.99 6 5 41 1 InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/p+1/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 IFYOHQQBIKDHFT-ASZXTAQUSA-O Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O NPC1112 n.a. (2R,3R,4S,5S,6R)-2-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 10382095 ZINC000031160548 C16H28O7 332.1835032 -0.3684 2.45 -0.521 7 5 119.61 8 1 23 0 InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+/t11-,12-,13+,14-,15-,16+/m1/s1 WEHZDNHJZBEGME-PAHMEIBGSA-N OC[C@H]1O[C@@H](OC/C(=C/CC[C@](C=C)(O)C)/C)[C@@H]([C@H]([C@@H]1O)O)O NPC111200 n.a. octyl pentanoate 79545 C13H26O2 214.1932801 -2.2461 2.67 5.258 2 0 26.3 11 0 15 2 InChI=1S/C13H26O2/c1-3-5-7-8-9-10-12-15-13(14)11-6-4-2/h3-12H2,1-2H3 OUYCCOBIJYUMAK-UHFFFAOYSA-N CCCCCCCCOC(=O)CCCC NPC111212 n.a. (1R,4aR,4bR,6S,10aS)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid 52325855 UNPD25206 C20H30O3 318.2194948 0.8042 3.33 4.083 3 2 57.53 2 3 23 0 InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,16-,17-,19+,20+/m0/s1 DYNISIGUMYFVJW-HROONELDSA-N CC(C1=CC2=CC[C@H]3[C@]([C@H]2C[C@@H]1O)(C)CCC[C@@]3(C)C(=O)O)C NPC111216 n.a. 3-[(3S,5R,8R,10S,13S,14R,15R)-15-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 6325741 15482 C29H42O9 534.2828829 -1.6873 3.66 3.038 9 5 145.91 4 6 38 0 InChI=1S/C29H42O9/c1-28-7-5-16(37-27-26(35)25(34)24(33)21(12-30)38-27)10-15(28)3-4-17-18(28)6-8-29(2)19(11-20(31)23(17)29)14-9-22(32)36-13-14/h9,11,15-18,20-21,23-27,30-31,33-35H,3-8,10,12-13H2,1-2H3/t15-,16+,17-,18?,20-,21-,23+,24-,25+,26-,27-,28+,29-/m1/s1 RAYDSAOBFLQKKD-QJVMROPUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2C3CC[C@]3([C@@H]2[C@H](O)C=C3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC111242 n.a. UNPD20286 C15H18O8 326.1001675 -2.7942 2.23 0.39 7 6 147.68 4 2 23 1 InChI=1S/C15H18O8/c16-8-4-1-7(2-5-8)3-6-9(17)23-15-13(21)11(19)10(18)12(20)14(15)22/h1-6,10-16,18-22H/b6-3-/t10-,11-,12-,13+,14-,15-/m1/s1 BLAKLJDVFMLDKM-NNSWDRINSA-N O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@H]([C@H]1O)O)O)/C=C\c1ccc(cc1)O NPC111249 n.a. 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 442611 ZINC000004098551 C22H22O11 462.1162115 -4.172 2.67 -0.952 6 7 186.37 4 4 33 1 InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1 KOMUHHCFAXYRPO-DGHBBABESA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)OC)O NPC111255 n.a. 44567214 C34H22O22 782.0602723 -6.5602 2.78 -2.621 10 13 377.42 0 8 56 1 InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25+,26+,27+,34?/m0/s1 IQHIEHIKNWLKFB-GEIWXXOPSA-N OC1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O NPC111263 n.a. 2-(1H-indol-3-yl)acetate 801 33635 C10H9NO2 174.0555035 -1.3032 2.23 1.198 3 1 55.92 2 2 13 0 InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1 SEOVTRFCIGRIMH-UHFFFAOYSA-M [O-]C(=O)Cc1c[nH]c2c1cccc2 NPC111265 n.a. 118701145 32551 C23H30N2O5 414.2154721 -0.9547 3.22 1.657 6 2 82.47 4 5 30 0 InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17?,18-,19-,21-,22-,23+/m1/s1 ZDKMPOJNYNVYLA-WXBCHJSSSA-N COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CCN2C3[C@@]([C@H]([C@]1(O)C(=O)OC)O)(CC)C=CC2 NPC111271 n.a. MOL004937 C12H14O8 286.0688674 -2.5541 1.9 -0.527 6 5 136.68 3 2 20 0 InChI=1S/C12H14O8/c13-6-2-1-5(3-7(6)14)11(18)20-12-10(17)9(16)8(15)4-19-12/h1-3,8-10,12-17H,4H2/t8-,9-,10-,12+/m0/s1 VWQASRWQZBVNEI-QFOLPQNPSA-N O[C@H]1CO[C@@H]([C@H]([C@H]1O)O)OC(=O)c1ccc(c(c1)O)O NPC11128 n.a. 102051216 UNPD119113 C49H42O20 952.2425938 -6.0353 4.65 2.391 8 12 304.21 12 9 69 2 InChI=1S/C49H42O20/c1-62-35-12-22(13-36(63-2)41(35)58)46-48(69-49-44(61)43(60)42(59)37(67-49)19-64-38(57)10-5-20-3-7-23(50)8-4-20)26-17-34(65-32-14-24(51)15-33(66-46)39(26)32)40-30(55)18-28(53)25-16-31(56)45(68-47(25)40)21-6-9-27(52)29(54)11-21/h3-15,17-18,31,37,42-45,49,56,59-61H,16,19H2,1-2H3,(H6-,50,51,52,53,54,55,57,58)/p+1/t31-,37-,42-,43+,44-,45-,49+/m1/s1 KIRBPGMHGPWCPX-ZKXXPUDCSA-O COc1cc(cc(c1O)OC)C1=C(O[C@@H]2O[C@H](COC(=O)C=Cc3ccc(cc3)O)[C@H]([C@@H]([C@H]2O)O)O)c2c3c(O1)cc(O)cc3[o+]c(c2)c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O NPC111289 n.a. UNPD6525 C30H50O 426.3861662 2.0241 4.65 11.739 1 1 20.23 4 5 31 1 InChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1 YRPMZHRSQIFCLR-VRDGARFASA-N O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H]([C@H]2C[C@]2(C)[C@H](C(C)C)C)C)C)C1)C NPC111295 n.a. 11614520 UNPD110210 C42H32O9 680.2046326 -4.2826 5.09 6.19 0 8 171.07 4 9 51 2 InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)40-34(20-3-9-24(44)10-4-20)36-29(16-28(48)17-30(36)49)37-39-32(18-31(50)38(33)41(39)40)51-42(37)21-5-11-25(45)12-6-21/h1-18,33-35,37,40,42-50H/t33-,34+,35-,37+,40+,42-/m1/s1 QDEHKEFWCRAFDN-HOWWATCWSA-N Oc1ccc(cc1)[C@H]1c2c(O)cc(cc2[C@H]2c3c4[C@@H]1[C@H](c1cc(O)cc(c1)O)[C@H](c4c(cc3O[C@@H]2c1ccc(cc1)O)O)c1ccc(cc1)O)O NPC111297 n.a. 4-[(4-hydroxyphenyl)methyl]-5-(2-phenylethyl)benzene-1,3-diol 42642928 ZINC000014504167 29313 C21H20O3 320.1412445 -0.7999 3.44 6.808 0 3 60.69 5 3 24 1 InChI=1S/C21H20O3/c22-18-10-7-16(8-11-18)12-20-17(13-19(23)14-21(20)24)9-6-15-4-2-1-3-5-15/h1-5,7-8,10-11,13-14,22-24H,6,9,12H2 POCUKQUBQBYJJX-UHFFFAOYSA-N Oc1cc(CCc2ccccc2)c(c(c1)O)Cc1ccc(cc1)O NPC111298 n.a. UNPD141255 C20H26O5 346.1780239 1.5727 3.11 2.103 4 1 76.74 3 3 25 0 InChI=1S/C20H26O5/c1-10(2)8-14(22)25-19-15-11(3)9-24-18(15)17(23)16-13(21)7-6-12(4)20(16,19)5/h8-9,12,16-17,19,23H,6-7H2,1-5H3/t12-,16+,17+,19+,20+/m0/s1 YZMCEIPMEWQHNJ-MRAULBJFSA-N CC(=CC(=O)O[C@@H]1c2c(C)coc2[C@@H]([C@@H]2[C@@]1(C)[C@@H](C)CCC2=O)O)C NPC111318 n.a. N-[6-(2-hydroxy-4,5-dimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide 14189418 ZINC000013372803 11234 C21H19NO6 381.1212373 -1.468 3 2.343 2 1 77.46 5 4 28 0 InChI=1S/C21H19NO6/c1-22(10-23)21-13(15-8-17(25-2)18(26-3)9-16(15)24)5-4-12-6-19-20(7-14(12)21)28-11-27-19/h4-10,24H,11H2,1-3H3 VAAALYZSWYRNHB-UHFFFAOYSA-N O=CN(c1c(ccc2c1cc1OCOc1c2)c1cc(OC)c(cc1O)OC)C NPC111320 n.a. (Z,9S,12R)-9,12-dihydroxyhexadec-7-en-10-ynoic acid 24800365 UNPD102077 C16H26O4 282.1831093 -1.5893 2.78 3.012 4 3 77.76 10 0 20 0 InChI=1S/C16H26O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h7,10,14-15,17-18H,2-6,8-9,11H2,1H3,(H,19,20)/b10-7-/t14-,15+/m1/s1 IJBTXFFPFVNDAG-FZXWVIKQSA-N CCCC[C@H](C#C[C@H](/C=C\CCCCCC(=O)O)O)O NPC111326 n.a. (8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-2-olate 25245009 4322 C30H42O7 513.2852287 0.1099 3.99 2.664 7 3 134.96 4 4 37 0 InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/p-1/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 NISPVUDLMHQFRQ-MKIKIEMVSA-M [O-]C1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2([C@@]3(C)C[C@H]([C@@H]2[C@](C(=O)/C=C/C(O)(C)C)(O)C)O)C)C(C1=O)(C)C NPC111332 n.a. UNPD174857 C22H32O3 344.2351449 0.6113 3.55 6.764 2 1 46.53 4 3 25 1 InChI=1S/C22H32O3/c1-14(2)17-11-16-7-8-20-21(4,13-25-15(3)23)9-6-10-22(20,5)18(16)12-19(17)24/h11-12,14,20,24H,6-10,13H2,1-5H3/t20-,21+,22+/m0/s1 XWVGMPJQSWKTJV-BHDDXSALSA-N CC(=O)OC[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)O)C NPC111350 n.a. (2R,3R,4S,5S,6R)-2-[[(2R,6S,7aR)-2-[(1R)-1-hydroxyethyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 11090373 ZINC000038231440 16006 C19H32O8 388.209718 -1.2625 2.67 -0.2 8 5 128.84 4 3 27 0 InChI=1S/C19H32O8/c1-9(21)11-5-13-18(2,3)6-10(7-19(13,4)27-11)25-17-16(24)15(23)14(22)12(8-20)26-17/h5,9-12,14-17,20-24H,6-8H2,1-4H3/t9-,10+,11-,12-,14-,15+,16-,17-,19-/m1/s1 PIVPPCDKFVJHEG-HJENAKRGSA-N OC[C@H]1O[C@@H](O[C@H]2CC(C)(C)C3=C[C@@H](O[C@@]3(C2)C)[C@H](O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC111351 n.a. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 5315208 ZINC000067903526 C26H28O16 596.1377348 -6.1283 2.56 -1.648 11 10 265.52 6 5 42 2 InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15-,17+,18-,20+,21-,22-,25+,26+/m1/s1 YNMFDPCLPIMRFD-PEXUZNNCSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC111376 n.a. 101919088 UNPD105243 C51H82O21 1030.53486 -4.3561 4.76 2.84 21 10 319.51 14 9 72 3 InChI=1S/C51H82O21/c1-22(54)65-38-25(57)20-64-44(39(38)66-23(2)55)70-30-11-13-51-21-50(51)15-14-47(7)40(49(9)12-10-31(71-49)46(5,6)72-43-37(63)35(61)33(59)28(19-53)69-43)24(56)17-48(47,8)29(50)16-26(41(51)45(30,3)4)67-42-36(62)34(60)32(58)27(18-52)68-42/h24-44,52-53,56-63H,10-21H2,1-9H3/t24-,25+,26-,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,47+,48-,49+,50-,51+/m0/s1 HOCJNIQHRKBJPF-ZJAHRDLLSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O)C4)[C@@]2(C)CC[C@H](O2)C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC111388 n.a. MOL000764 C20H24NO4 342.1705332 3.11 4 2 58.92 2 4 25 0 InChI=1S/C20H24NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13,22-23H,7-9H2,1-4H3/t13-/m1/s1 YHJFRXGWUVSYOV-CYBMUJFWSA-N COc1ccc2c(c1O)c1c(O)c(OC)cc3c1[C@@H](C2)[N](C)(C)CC3 NPC111395 n.a. (2R,3R,4S,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 71307453 C34H46O18 742.2684146 -5.6196 3.22 -1.42 12 8 254.14 12 6 52 3 InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15?,16?,21-,22-,23-,24-,25+,26+,27-,28-,29?,30?,33-,34-/m1/s1 FFDULTAFAQRACT-OVUSVGQASA-N OC[C@H]1O[C@H](Oc2c(OC)cc(cc2OC)C2OCC3C2COC3c2cc(OC)c(c(c2)OC)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC111401 n.a. UNPD96931 C25H32O6 428.2198887 3.0686 3.55 3.879 5 0 82.81 6 3 31 0 InChI=1S/C25H32O6/c1-13(2)10-19(26)30-18-9-8-17-22(28)23-21(15(5)12-29-23)24(25(17,7)16(18)6)31-20(27)11-14(3)4/h10-12,16-18,24H,8-9H2,1-7H3/t16-,17+,18-,24+,25+/m0/s1 NNDVTATUDYVDLR-VRRSIBRQSA-N CC(=CC(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](OC(=O)C=C(C)C)c1c(C2=O)occ1C)C NPC111402 n.a. pentylcyclohexane 20284 C11H22 154.1721507 -1.216 2.67 6.198 0 0 0 4 1 11 1 InChI=1S/C11H22/c1-2-3-5-8-11-9-6-4-7-10-11/h11H,2-10H2,1H3 HLTMUYBTNSVOFY-UHFFFAOYSA-N CCCCCC1CCCCC1 NPC111405 n.a. (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,6,7,8-pentol 11988716 ZINC000015271340 C15H14O8 322.0688674 -3.4146 2.23 -0.233 1 7 150.84 1 3 23 1 InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14+/m0/s1 PONGJRZSHJPTOF-LKFCYVNXSA-N O[C@H]1Cc2c(O[C@@H]1c1ccc(c(c1)O)O)c(O)c(c(c2O)O)O NPC111406 n.a. UNPD58438 C53H88O20 1044.586895 -3.528 5.09 3.552 20 12 324.44 15 8 73 3 InChI=1S/C53H88O20/c1-25(2)9-8-15-53(66,24-69-47-43(65)41(63)39(61)32(20-54)71-47)28-12-16-50(6)27(28)10-11-34-51(50,7)17-13-33-49(4,5)35(14-18-52(33,34)23-55)72-48-45(70-31-19-26(3)36(58)40(62)38(31)60)44(30(57)22-68-48)73-46-42(64)37(59)29(56)21-67-46/h9,23,26-48,54,56-66H,8,10-22,24H2,1-7H3/t26-,27-,28+,29-,30+,31-,32-,33+,34+,35+,36+,37+,38+,39-,40-,41+,42-,43-,44+,45-,46+,47-,48+,50-,51-,52-,53-/m1/s1 KDRPNYQNFFABQP-ZSPUFENASA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2C[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC111440 n.a. (2S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol 12309507 C15H14O6 290.0790382 -2.494 2.45 0.406 1 5 110.38 1 3 21 0 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13?,15-/m0/s1 PFTAWBLQPZVEMU-WUJWULDRSA-N Oc1cc2O[C@@H](c3ccc(c(c3)O)O)C(Cc2c(c1)O)O NPC111441 n.a. [(3aR,4S,6E,9Z,11R,11aS)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate 5319859 ZINC000103584122 C19H22O6 346.1416384 1.9796 2.89 0.523 6 1 89.9 3 2 25 0 InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16+,17-/m0/s1 LXINRHXYVUTAMQ-XTLRTUJBSA-N C/C/1=C\C(=O)/C=C(/C)\[C@H]([C@@H]2[C@@H]([C@H](C1)OC(=O)C(=C)C)C(=C)C(=O)O2)O NPC111446 n.a. (1R,4aS,4bS,5R,7S,8aS,10aS)-2-ethenyl-5,7-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one 10041597 ZINC000085639210 17245 C20H30O3 318.2194948 0.5491 3.33 3.257 3 2 57.53 1 3 23 0 InChI=1S/C20H30O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,18+,20+/m0/s1 YQESGDRIAQDEQE-KETKXCOSSA-N C=CC1=CC(=O)[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)[C@H](O)C[C@@H](C1(C)C)O NPC111449 n.a. 2-amino-4-chlorobenzamide 12374837 UNPD214116 C7H7ClN2O 170.0246905 -0.0872 1.79 1.934 3 3 70.1 1 1 11 0 InChI=1S/C7H7ClN2O/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H2,10,11) QNEJYHVIYJFNHC-UHFFFAOYSA-N Clc1ccc(c(c1)N)C(=N)O NPC111451 n.a. (5R)-1-propan-2-ylbicyclo[3.1.0]hex-3-ene-4-carbaldehyde 92469857 UNPD138031 C10H14O 150.1044651 0.7944 2.45 2.803 1 0 17.07 2 2 11 0 InChI=1S/C10H14O/c1-7(2)10-4-3-8(6-11)9(10)5-10/h3,6-7,9H,4-5H2,1-2H3/t9-,10-/m0/s1 YZNIFKFTGCAOST-UWVGGRQHSA-N O=CC1=CC[C@@]2([C@H]1C2)C(C)C NPC111453 n.a. 16155009 UNPD8290 15472 C56H40O13 920.2468913 -5.615 6.19 6.45 3 9 234.67 5 12 69 2 InChI=1S/C56H40O13/c57-28-9-1-24(2-10-28)43-45-35(17-32(61)20-38(45)64)49-47-37(19-34(63)22-41(47)68-55(49)26-5-13-30(59)14-6-26)48(43)52-44(25-3-11-29(58)12-4-25)46-36(18-33(62)21-39(46)65)50-51-42(23-40(66)54(67)53(51)52)69-56(50)27-7-15-31(60)16-8-27/h1-23,43-44,48-50,52,55-65H/t43-,44-,48-,49-,50-,52-,55+,56+/m1/s1 DQRZXILSJKXVQV-ZTCOFPSZSA-N Oc1ccc(cc1)[C@@H]1c2c(O)cc(cc2[C@@H]2C3=C([C@H]1[C@H]1[C@H](c4ccc(cc4)O)c4c(O)cc(cc4[C@@H]4c5c1cc(O)cc5O[C@H]4c1ccc(cc1)O)O)C(=O)C(=O)C=C3O[C@H]2c1ccc(cc1)O)O NPC111455 n.a. UNPD82392 C19H24O9 396.1420323 -3.7632 2.56 -0.543 6 6 156.91 4 3 28 1 InChI=1S/C19H24O9/c1-3-7(2)11-5-10(23)13-8(21)4-9(22)14(18(13)27-11)19-17(26)16(25)15(24)12(6-20)28-19/h4-5,7,12,15-17,19-22,24-26H,3,6H2,1-2H3/t7-,12-,15-,16+,17-,19+/m1/s1 XPFFFXIOYCKIEP-JULHQIJXSA-N CC[C@H](c1cc(=O)c2c(o1)c(c(cc2O)O)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC11148 n.a. (1R,5S)-1,8-dimethyl-4-propan-2-ylidenespiro[4.5]dec-8-en-3-one 15894374 UNPD154958 C15H22O 218.1670653 2.2554 3 3.386 1 0 17.07 0 2 16 0 InChI=1S/C15H22O/c1-10(2)14-13(16)9-12(4)15(14)7-5-11(3)6-8-15/h5,12H,6-9H2,1-4H3/t12-,15-/m1/s1 ZZDZYXINURVBJN-IUODEOHRSA-N CC1=CC[C@@]2(CC1)[C@H](C)CC(=O)C2=C(C)C NPC111487 n.a. ZINC000070451023 C29H38O14 610.2261559 -3.6327 3.11 -0.018 10 7 221.9 16 3 43 2 InChI=1S/C29H38O14/c1-39-19-12-15(4-6-22(32)33)10-17(24(19)35)18-11-16(5-7-23(34)41-9-3-8-30)13-20(40-2)28(18)43-29-27(38)26(37)25(36)21(14-31)42-29/h10-13,21,25-27,29-31,35-38H,3-9,14H2,1-2H3,(H,32,33)/t21-,25-,26+,27-,29+/m1/s1 ZHCBJVBZMJHCCN-AFIZZAFPSA-N OCCCOC(=O)CCc1cc(OC)c(c(c1)c1cc(CCC(=O)O)cc(c1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC111488 n.a. 362568 ZINC000030726960 C38H40N2O7 636.2835516 -0.2003 4.65 5.257 2 0 80.21 5 6 47 1 InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1 YWNUNVSMOKMJMG-LJAQVGFWSA-N COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3c1cc(Oc1c4[C@H](C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3 NPC111494 n.a. 10108263 17556 C15H14O6 290.0790382 -0.0975 2.45 0.877 6 0 71.06 2 4 21 0 InChI=1S/C15H14O6/c1-3-7-11-15(21-13(7)17)5-4-8-9(12(16)18-2)6-19-14(20-11)10(8)15/h3-6,8,10-11,14H,1-2H3/b7-3-/t8-,10-,11?,14-,15+/m1/s1 VFXXNAVZODKBIW-FONPPYIRSA-N COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]13OC(=O)/C(=C\C)/C1O2 NPC111497 n.a. [(2E)-octa-2,7-dienyl] acetate 5363376 C10H16O2 168.1150298 1.3289 2.34 3.185 2 0 26.3 7 0 12 0 InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3,7-8H,1,4-6,9H2,2H3/b8-7+ RDOHPVPONNHSPH-BQYQJAHWSA-N C=CCCC/C=C/COC(=O)C NPC111499 n.a. MOL006071 C19H36O8 392.2410181 -2.2823 2.67 1.254 8 5 128.84 9 2 27 0 InChI=1S/C19H36O8/c1-11(2)3-4-25-27-18-6-12(9-20)15(22)8-17(18)26-14-5-13(10-21)19(24)16(23)7-14/h11-24H,3-10H2,1-2H3/t12-,13-,14-,15+,16-,17-,18-,19-/m1/s1 FCQVOJCIINOTRU-LKPJAFIRSA-N OC[C@H]1C[C@@H](OOCCC(C)C)[C@@H](C[C@@H]1O)O[C@H]1C[C@@H](O)[C@@H]([C@H](C1)CO)O NPC111511 n.a. UNPD86040 C15H16O8 324.0845175 -1.4783 2.23 0.223 5 3 114.68 4 3 23 0 InChI=1S/C15H16O8/c1-20-14-8(4-2-7-3-5-10(17)23-13(7)14)21-15-12(19)11(18)9(6-16)22-15/h2-5,9,11-12,15-16,18-19H,6H2,1H3/t9-,11-,12-,15+/m1/s1 YFWWPDXSQPDJRH-CGEWXTDFSA-N OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)Oc1ccc2c(c1OC)oc(=O)cc2 NPC111518 n.a. (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(3R,25S,27R)-3,25,27-trihydroxyoctacosoxy]oxane-3,4,5-triol 102318038 UNPD118464 C34H68O9 620.4863338 -10.3004 4.21 8.621 9 7 160.07 29 1 43 3 InChI=1S/C34H68O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-41H,2-26H2,1H3/t27-,28-,29+,30-,31-,32+,33+,34+/m1/s1 YTSUVFCOVQACBU-YEWMRRCZSA-N OC[C@H]1O[C@H](OCC[C@@H](CCCCCCCCCCCCCCCCCCCCC[C@@H](C[C@H](O)C)O)O)[C@H]([C@H]([C@@H]1O)O)O NPC111520 n.a. (4S)-4-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one 14135402 ZINC000013331156 32652 C13H22O3 226.1568946 0.2557 2.56 0.528 3 2 57.53 3 1 16 0 InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h7,10,14,16H,5-6,8H2,1-4H3/t10-,13-/m1/s1 CWOFGGNDZOPNFG-ZWNOBZJWSA-N C[C@H](CC[C@@]1(O)C(=CC(=O)CC1(C)C)C)O NPC111523 n.a. (6aR)-2-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol 23335 ZINC000030726844 2838 C17H17NO2 267.1259288 -0.6533 3 3.211 1 2 41.49 1 4 20 0 InChI=1S/C17H17NO2/c1-20-14-9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(15(11)13)17(14)19/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1 DUSFBAYEYGRYOT-CYBMUJFWSA-N COc1cc2CCN[C@H]3c2c(c1O)c1ccccc1C3 NPC11153 n.a. 10980852 UNPD178809 C20H24O5 344.1623739 2.1075 3.11 2.127 5 1 72.83 2 3 25 0 InChI=1S/C20H24O5/c1-10(2)13-7-6-12-8-14(24-18(12)22)16(11(3)4)15-9-20(5,17(13)21)19(23)25-15/h8-9,13-14,16-17,21H,1,3,6-7H2,2,4-5H3/t13-,14+,16+,17-,20-/m0/s1 QFEYDWNEIMUBOK-YTRSDULBSA-N CC(=C)[C@@H]1[C@@H]2OC(=O)C(=C2)CC[C@H]([C@@H]([C@@]2(C=C1OC2=O)C)O)C(=C)C NPC11154 n.a. UNPD211886 C38H50O7 618.3556539 2.8558 4.87 7.424 5 3 121.13 8 4 45 1 InChI=1S/C38H50O7/c1-22(2)11-13-25-20-37-21-26(16-17-34(5,6)44)36(9,10)45-32(37)29(30(41)24-12-14-27(39)28(40)19-24)31(42)38(33(37)43,35(25,7)8)18-15-23(3)4/h11-12,14-17,19,25-26,39-40,44H,13,18,20-21H2,1-10H3/t25-,26+,37+,38+/m1/s1 JLAFCMSSCDCWHQ-PDNWVDACSA-N CC(=CC[C@]12C(=O)C(=C3[C@@](C1=O)(C[C@@H](C(O3)(C)C)C=CC(O)(C)C)C[C@H](C2(C)C)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)C NPC111544 n.a. (1S,2R,6R)-2-hydroxy-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-5-one 46174001 UNPD144100 C10H14O2 166.0993797 0.8749 2.34 1.018 2 1 37.3 0 2 12 0 InChI=1S/C10H14O2/c1-5-4-6(11)7-8(9(5)12)10(7,2)3/h4,6-8,11H,1-3H3/t6-,7+,8+/m1/s1 GVTFSJLFFJEHAD-CSMHCCOUSA-N O[C@@H]1C=C(C)C(=O)[C@@H]2[C@H]1C2(C)C NPC111547 n.a. (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 11968322 UNPD117246 C25H38O16 594.2159851 -5.6894 2.45 -1.773 16 10 257.68 10 4 41 2 InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-/m1/s1 BEDWWZCYHCGAKV-GLYPXOCNSA-N OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC111559 n.a. 9-methoxy-7-(2,3,6-trimethoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one 12097014 UNPD141931 C20H18O8 386.1001675 -1.1766 2.78 1.664 1 0 81.68 5 4 28 0 InChI=1S/C20H18O8/c1-22-11-5-6-12(23-2)18(24-3)15(11)10-8-26-13-7-14-19(28-9-27-14)20(25-4)16(13)17(10)21/h5-8H,9H2,1-4H3 YHZQZVMXNMXIGP-UHFFFAOYSA-N COc1ccc(c(c1c1coc2c(c1=O)c(OC)c1c(c2)OCO1)OC)OC NPC111563 n.a. (4aS,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid 11968618 11034 C35H56O7 588.4026041 0.6707 4.54 7.49 7 4 116.45 3 6 42 1 InChI=1S/C35H56O7/c1-19-26(36)27(37)28(38)29(41-19)42-25-12-14-34(7)23(32(25,4)5)11-13-33(6)21-10-15-35(30(39)40)17-16-31(2,3)18-22(35)20(21)8-9-24(33)34/h19,22-29,36-38H,8-18H2,1-7H3,(H,39,40)/t19-,22?,23?,24?,25?,26-,27+,28-,29+,33+,34+,35-/m1/s1 OFFCNBAVUQWPCF-RIALXRCISA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)OC1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CCC2=C1CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C NPC111587 n.a. 398937 ZINC000004102368 C16H17NO3 271.1208434 -0.7618 2.78 0.989 2 1 41.93 0 5 20 0 InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m0/s1 RPAORVSEYNOMBR-IUIKQTSFSA-N O[C@H]1C=C[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1 NPC111592 n.a. UNPD20921 C41H46N4O5 674.3468206 1.0026 4.98 4.266 8 0 74.79 4 11 50 0 InChI=1S/C41H46N4O5/c1-6-22-20-43-14-12-39-27-19-32-28(18-30(27)42(3)36(39)31(43)16-24(22)34(39)37(46)48-4)40-13-15-44-21-23(7-2)25-17-33(44)41(40,50-32)45(35(25)38(47)49-5)29-11-9-8-10-26(29)40/h6-11,18-19,24-25,31,33-36H,12-17,20-21H2,1-5H3/b22-6-,23-7-/t24-,25-,31+,33-,34-,35+,36+,39+,40-,41+/m1/s1 DQCQZSHDSKTQMX-SWLLEWQSSA-N C/C=C\1/CN2CC[C@@]34[C@]5([C@H]2C[C@H]1[C@@H](C(=O)OC)N5c1ccccc31)Oc1c4cc2c(c1)[C@@]13[C@@H](N2C)[C@@H]2C[C@@H]([C@@H]3C(=O)OC)/C(=C\C)/CN2CC1 NPC111603 n.a. UNPD203169 C20H23NO4 341.1627082 -0.2931 3.11 1.896 1 2 59.95 3 4 25 0 InChI=1S/C20H23NO4/c1-20-10-12-7-14(22)15(23-2)9-13(12)17-18(20)11(5-6-21-20)8-16(24-3)19(17)25-4/h7-9,21-22H,5-6,10H2,1-4H3/t20-/m0/s1 XEZBZEXZYWKCJZ-FQEVSTJZSA-N COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@]3(C)NCC2)O NPC111607 n.a. UNPD126197 C56H82O24 1138.519604 -3.9132 4.98 1.897 24 7 329.88 14 10 80 3 InChI=1S/C56H82O24/c1-12-53(10,67)47-48(66)80-56(79-47)25(5)71-49(39(63)45(56)64)76-40-22(2)20-69-55(46(40)65)23(3)37-35(78-55)19-33-31-14-13-29-17-30(60)18-36(54(29,11)32(31)15-16-52(33,37)9)75-50-42(38(62)34(61)21-68-50)77-51-44(74-28(8)59)43(73-27(7)58)41(24(4)70-51)72-26(6)57/h13,23-25,30-47,49-51,60-65,67H,2,12,14-21H2,1,3-11H3/t23-,24-,25+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40-,41-,42+,43+,44+,45+,46-,47-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1 JUKUEUOEKLRHAT-UMNLZQRMSA-N CC[C@@]([C@H]1O[C@]2(OC1=O)[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]1C(=C)CO[C@]2([C@H]1O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O)O)C)(O)C NPC111611 n.a. UNPD219105 C30H50O 426.3861662 3.4636 4.65 11.352 1 1 20.23 0 5 31 1 InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h10,21-24,31H,9,11-19H2,1-8H3/t21-,22-,23-,24+,27+,28+,29+,30-/m1/s1 NYQSNKNDZLXNGH-LTSDGYHESA-N O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2CC[C@@]2([C@@H]3CC[C@@]3([C@H]2CC(C)(C)CC3)C)C)C)C1(C)C)C NPC111617 n.a. N-propyl-4-(3,7,12-trihydroxy-5,10,13,14-tetramethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanamide 53399153 20716 C28H49NO4 463.366159 -0.8737 3.99 5.786 5 4 93.28 6 4 33 1 InChI=1S/C28H49NO4/c1-6-14-29-23(33)9-7-8-18-10-12-27(4)24-20(15-22(32)28(18,27)5)26(3)13-11-19(30)16-25(26,2)17-21(24)31/h18-22,24,30-32H,6-17H2,1-5H3,(H,29,33) DAIDKOMWNKGKSP-UHFFFAOYSA-N CCCN=C(CCCC1CCC2(C1(C)C(O)CC1C2C(O)CC2(C1(C)CCC(C2)O)C)C)O NPC111618 n.a. (2R,3R,4S,5S,6R)-2-hex-3-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol 125625 UNPD229251 C12H22O6 262.1416384 -2.2525 2.12 0.365 6 4 99.38 6 1 18 0 InChI=1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3/t8-,9-,10+,11-,12-/m1/s1 OZIPFYKAIOOVEJ-RMPHRYRLSA-N CCC=CCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC111619 n.a. [(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] (E)-3-phenylprop-2-enoate 11543704 UNPD36662 C14H16O6 280.0946882 -1.2724 2.34 2.841 6 3 96.22 4 2 20 0 InChI=1S/C14H16O6/c15-10-8-19-14(13(18)12(10)17)20-11(16)7-6-9-4-2-1-3-5-9/h1-7,10,12-15,17-18H,8H2/b7-6+/t10-,12+,13-,14+/m1/s1 NIHVEXVFJPSMNX-MBMOEBRPSA-N O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccccc1 NPC111625 n.a. 1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone 164648 ZINC000005167579 C15H20O8 328.1158176 -2.5129 2.23 -0.217 6 4 125.68 5 2 23 0 InChI=1S/C15H20O8/c1-7(17)8-3-4-9(10(5-8)21-2)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1 QUOZWMJFTQUXON-UXXRCYHCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC111628 n.a. 5318212 31192 C26H28O10 500.1682471 -1.3129 3.22 -0.153 9 2 145.03 1 7 36 0 InChI=1S/C26H28O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,19-20,27,29H,7-8,10H2,1-4H3/t12?,13?,14?,19?,20?,23-,24?,25?,26?/m0/s1 GVZAWWJSPGIYFX-XYHBTXKFSA-N O=C1OCC23C(C1)OC(C2=C(O)C(=O)[C@@]1(C3CC(O)C2(C31OC3C(=O)OC2c1cocc1)C)C)(C)C NPC111644 n.a. [(3S,10R,13R)-17-[(2S)-5-ethyl-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 6432810 33444 C31H50O2 454.3810808 3.1233 4.65 10.927 2 0 26.3 7 4 33 1 InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,21,25-29H,8-10,12-19H2,1-7H3/t21-,25-,26?,27?,28?,29?,30-,31+/m0/s1 IVUFTEWUONSFMP-IDKQKAJJSA-N CCC(=C(C)C)CC[C@@H](C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)C NPC111658 n.a. (8R)-4-methylidene-8-[(8S,10R)-10-methyl-1-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2,6-dioxabicyclo[3.3.1]nonan-3-one 5315321 32229 C26H32O4 408.2300595 0.3724 3.88 5.365 4 0 52.6 1 6 30 1 InChI=1S/C26H32O4/c1-14-22-12-23(30-25(14)28)20(13-29-22)18-9-8-17-16(18)10-11-21-19(17)7-6-15-4-3-5-24(27)26(15,21)2/h3,5-6,16-23H,1,4,7-13H2,2H3/t16?,17?,18?,19-,20-,21?,22?,23?,26-/m0/s1 AFCMRIBPEAJIRZ-NOPOQVAUSA-N O=C1OC2CC(C1=C)OC[C@H]2C1CCC2C1CCC1[C@H]2CC=C2[C@]1(C)C(=O)C=CC2 NPC111674 n.a. (3Z)-3-[2-[(1S,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]furan-2-one 51066534 C20H28O4 332.1987594 0.1178 3.22 3.922 4 2 66.76 3 3 24 0 InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,9,11,15-17,21-22H,1,4,6-8,10,12H2,2-3H3/b14-5-/t15-,16-,17+,19-,20-/m0/s1 YIIRVUDGRKEWBV-AUTUICGMSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@@H]2C/C=C\1/C=COC1=O)C NPC111689 n.a. 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18-octadecamethyl-1,3,5,7,9,11,13,15,17-nonaoxa-2,4,6,8,10,12,14,16,18-nonasilacyclooctadecane 11172 40468 C18H54O9Si9 666.1691221 9.1071 1.46 10.26 9 0 83.07 0 1 36 1 InChI=1S/C18H54O9Si9/c1-28(2)19-29(3,4)21-31(7,8)23-33(11,12)25-35(15,16)27-36(17,18)26-34(13,14)24-32(9,10)22-30(5,6)20-28/h1-18H3 ISXOGOLHEGHGQF-UHFFFAOYSA-N C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C NPC111690 n.a. (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]oxyoxane-3,4,5-triol 11823766 ZINC000036463040 C16H28O7 332.1835032 -0.9487 2.45 0.166 7 5 119.61 4 2 23 0 InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,21)11(6-9)23-15-14(20)13(19)12(18)10(7-17)22-15/h9-15,17-21H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13+,14-,15+,16+/m1/s1 GDLQRWXBAMRGNZ-XMZSPYBTSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H](CC[C@]2(C)O)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC11170 n.a. UNPD132874 C64H104O30 1352.661242 -7.4209 5.2 0.59 30 17 471.74 16 11 94 3 InChI=1S/C64H104O30/c1-25-36(68)42(74)46(78)52(86-25)84-22-31-40(72)44(76)51(94-54-47(79)43(75)39(71)30(20-65)88-54)57(89-31)90-32-23-85-53(45(77)41(32)73)92-49-37(69)26(2)87-55(48(49)80)93-50-38(70)29(67)21-83-56(50)91-35-12-13-60(5)33(61(35,6)24-66)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,28+,29-,30-,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,60-,61-,62+,63+,64+/m0/s1 ZKVLLAKLFBZMOV-PJOUEFBYSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3CO[C@@H]([C@H]([C@@H]3O)O)O[C@H]3[C@H](O)[C@H](O[C@H]([C@@H]3O)C)O[C@@H]3[C@H](OC[C@@H]([C@H]3O)O)O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@]3([C@@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@@H]([C@H]2O)O)CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC111701 n.a. 10866184 UNPD126346 C64H106O32 1386.666721 -9.5623 4.98 -1.416 32 18 493.36 21 11 96 3 InChI=1S/C64H106O32/c1-23(21-84-56-49(79)46(76)41(71)36(92-56)22-85-57-48(78)44(74)39(69)33(18-65)89-57)10-15-64(83-7)24(2)37-32(96-64)17-31-29-9-8-27-16-28(11-13-62(27,5)30(29)12-14-63(31,37)6)88-61-55(95-58-50(80)43(73)38(68)25(3)86-58)54(42(72)35(20-67)91-61)94-59-52(82)47(77)53(26(4)87-59)93-60-51(81)45(75)40(70)34(19-66)90-60/h8,23-26,28-61,65-82H,9-22H2,1-7H3/t23-,24-,25-,26-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57+,58-,59-,60-,61+,62-,63-,64+/m0/s1 HZUMLQMTVMJGBY-FRNNSFHJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC111703 n.a. UNPD22394 C33H52O5 528.3814748 1.4624 4.54 8.439 5 0 65.13 8 5 38 1 InChI=1S/C33H52O5/c1-19(2)20(3)21(4)29(37-23(6)35)32(9)33(38-32)17-14-28-26-11-10-24-18-25(36-22(5)34)12-15-30(24,7)27(26)13-16-31(28,33)8/h10,19-21,25-29H,11-18H2,1-9H3/t20-,21-,25+,26+,27+,28-,29-,30+,31+,32+,33-/m0/s1 BXRVOAVGZJVGNJ-UQYASPMFSA-N CC(=O)O[C@H]([C@@]1(C)O[C@@]21CC[C@@H]1[C@@]2(C)CC[C@@H]2[C@H]1CC=C1[C@@]2(C)CC[C@H](C1)OC(=O)C)[C@H]([C@H](C(C)C)C)C NPC111709 n.a. 195296 UNPD29612 C17H22N2O 270.1732133 1.1375 3 2.435 2 1 36.36 2 3 20 0 InChI=1S/C17H22N2O/c1-5-13-12-8-11(2)10-17(13,19(3)4)14-6-7-16(20)18-15(14)9-12/h5-8,12-13H,1,9-10H2,2-4H3,(H,18,20)/t12-,13+,17+/m0/s1 GDGWMBXSNPMXBY-OGHNNQOOSA-N C=C[C@@H]1[C@H]2C=C(C[C@]1(N(C)C)c1c(C2)nc(cc1)O)C NPC111710 n.a. [(4R)-2,5-dioxoimidazolidin-4-yl]urea 439713 UNPD147987 C4H6N4O3 158.0439901 -0.2279 1.13 -0.469 7 5 121.29 2 1 11 0 InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m1/s1 POJWUDADGALRAB-PVQJCKRUSA-N OC(=N)N[C@@H]1N=C(N=C1O)O NPC111721 n.a. 44584281 ZINC000040872908 3895 C20H30O6 366.2042387 -1.7862 3 0.498 6 4 115.06 1 4 26 0 InChI=1S/C20H30O6/c1-9-14-10(21)7-12-18(2)5-4-6-19(3,17(25)26)11(18)8-13(22)20(12,15(9)23)16(14)24/h9-14,16,21-22,24H,4-8H2,1-3H3,(H,25,26)/t9-,10+,11+,12+,13-,14-,16-,18-,19+,20+/m1/s1 LSIQUMAAMOBJLY-RSAAZKNJSA-N O[C@H]1C[C@H]2[C@]3(C)CCC[C@]([C@H]3C[C@H]([C@]32[C@@H]([C@@H]1[C@@H](C)C3=O)O)O)(C)C(=O)O NPC111741 n.a. 1-(4-acetyl-9H-pyrido[3,4-b]indol-8-yl)ethanone 5320559 17294 C15H12N2O2 252.0898776 -0.9282 2.67 1.904 4 1 62.82 2 3 19 0 InChI=1S/C15H12N2O2/c1-8(18)10-4-3-5-11-14-12(9(2)19)6-16-7-13(14)17-15(10)11/h3-7,17H,1-2H3 ZNEVJRQFNBYGQR-UHFFFAOYSA-N CC(=O)c1cccc2c1[nH]c1c2c(cnc1)C(=O)C NPC111742 n.a. 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-[2-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]benzene-1,3-diol 11598276 UNPD44984 21353 C28H22O8 486.1314677 -2.7468 3.66 4.55 0 8 161.84 5 4 36 1 InChI=1S/C28H22O8/c29-19-7-16(8-20(30)12-19)2-4-17-11-25(34)26(35)14-22(17)28-18(10-21(31)13-27(28)36)5-1-15-3-6-23(32)24(33)9-15/h1-14,29-36H/b4-2+,5-1+ LRKNRUGVNBJHFV-AGYHSSTASA-N Oc1cc(O)c(c(c1)/C=C/c1ccc(c(c1)O)O)c1cc(O)c(cc1/C=C/c1cc(O)cc(c1)O)O NPC111758 n.a. ZINC000014610216 C23H24O6 396.1572885 0.5306 3.33 2.645 2 3 96.22 3 4 29 0 InChI=1S/C23H24O6/c1-11(2)5-7-13-21-15(10-17(29-21)23(3,4)27)20(26)18-19(25)14-9-12(24)6-8-16(14)28-22(13)18/h5-6,8-9,17,24,26-27H,7,10H2,1-4H3/t17-/m0/s1 PMCGDAQXOZHJMW-KRWDZBQOSA-N CC(=CCc1c2O[C@@H](Cc2c(c2c1oc1ccc(cc1c2=O)O)O)C(O)(C)C)C NPC11177 n.a. 100933832 34379 C47H58N4O8 806.4254648 0.3345 5.31 3.694 10 0 112.01 9 9 59 0 InChI=1S/C47H58N4O8/c1-12-25-20-50-16-15-46-30-18-33(56-9)34(23(4)39(30)49(7)47(46,50)14-13-26(25)38(46)45(54)58-11)28-17-27-31(19-32(28)55-8)48(6)40-35(27)37(44(53)57-10)36-29-21-51(43(52)22(2)3)41(40)42(36)59-24(29)5/h12,17-19,22,24,26,29,36-38,41-42H,13-16,20-21H2,1-11H3/b25-12+/t24-,26-,29+,36-,37-,38-,41+,42-,46-,47+/m0/s1 DHCRCOKIINJIEP-HNMUMXCFSA-N C/C=C/1\CN2CC[C@]34[C@@H]([C@H]1CC[C@@]23N(C)c1c4cc(c(c1C)c1cc2c3[C@H](C(=O)OC)[C@@H]4[C@@H]5CN([C@H](c3n(c2cc1OC)C)[C@H]4O[C@H]5C)C(=O)C(C)C)OC)C(=O)OC NPC111772 n.a. UNPD18053 C22H28O11S 499.1274077 -2.7003 2.56 -1.124 5 3 172.42 9 3 34 0 InChI=1S/C22H28O11S/c1-29-15-7-12(8-16(30-2)20(15)24)18-14(10-33-34(26,27)28)13(9-23)5-11-6-17(31-3)21(25)22(32-4)19(11)18/h6-8,13-14,18,23-25H,5,9-10H2,1-4H3,(H,26,27,28)/p-1/t13-,14-,18+/m1/s1 RRBNWWDPKOJFOA-LBTNJELSSA-M OC[C@H]1Cc2cc(OC)c(c(c2[C@H]([C@@H]1COS(=O)(=O)O)c1cc(OC)c(c(c1)OC)[O-])OC)O NPC111782 n.a. UNPD187887 C25H26O7 438.1678532 -0.0136 3.44 4.329 2 5 127.45 6 3 32 0 InChI=1S/C25H26O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,26-29,31H,3,6,9H2,1-2,4H3/t14-/m0/s1 WAAPHYJTKSTXSX-AWEZNQCLSA-N CC(=CC[C@H](C(=C)C)Cc1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)O)O)C NPC111795 n.a. 2-[3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one 5319346 ZINC000033832467 13668 C20H18O12 450.079826 -4.4977 2.34 -0.447 6 8 206.6 3 4 32 1 InChI=1S/C20H18O12/c21-7-3-8(22)13-11(4-7)31-19(17(28)16(13)27)6-1-9(23)14(25)12(2-6)32-20-18(29)15(26)10(24)5-30-20/h1-4,10,15,18,20-26,28-29H,5H2/t10-,15-,18+,20-/m0/s1 FRXOVWDFSLBWFC-QVNURTARSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c(c(c1)O)O NPC11180 n.a. 4-[(2S)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one 899657 ZINC000000477939 C16H16O6 304.0946882 -0.4035 2.56 1.186 3 2 89.13 4 3 22 0 InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m0/s1 PEWFWDOPJISUOK-ZDUSSCGKSA-N O=c1ccc2c(o1)cc1c(c2OC[C@@H](C(O)(C)C)O)cco1 NPC111803 n.a. (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 101945297 29942 C60H102O28 1270.655763 -6.1996 4.98 0.707 28 18 456.44 19 9 88 3 InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-54-47(77)42(72)39(69)31(84-54)23-79-51-48(78)44(74)49(30(22-64)83-51)86-52-45(75)40(70)36(66)27(19-61)80-52)25-11-16-59(7)35(25)26(65)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)85-55-50(43(73)38(68)29(21-63)82-55)87-53-46(76)41(71)37(67)28(20-62)81-53/h10,25-55,61-78H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,57-,58+,59+,60-/m0/s1 VDBDEBBSMOPOQM-JKQFXBOZSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@]([C@H]3CC[C@@]4([C@@H]3[C@H](O)C[C@H]3[C@@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC111833 n.a. 53486384 C45H76O19 920.4980802 -5.6664 4.32 2.535 19 12 307.37 13 8 64 3 InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3/t19-,20-,21+,22?,23+,24-,25-,26-,27+,28+,29+,30+,31?,32?,33?,34?,35?,36?,37?,38?,39+,40?,41?,42?,43-,44-,45?/m0/s1 SORUXVRKWOHYEO-WHLCQZNSSA-N OC[C@H]1OC(OC2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@H]3[C@H](C)C(O2)(O)CC[C@@H](COC2O[C@H](CO)C(C(C2O)O)O)C)C)C)[C@@H](C(C1O)O)OC1O[C@H](CO)C(C(C1O)O)O NPC111839 n.a. ZINC000059587344 C18H16O7 344.0896029 -0.9616 2.67 0.084 2 2 102.29 3 3 25 0 InChI=1S/C18H16O7/c1-7-5-8-11(17(24-3)13(7)19)16(22)12-9(14(8)20)6-10(23-2)15(21)18(12)25-4/h5-6,19,21H,1-4H3 LJPSBLQSBSZEGV-UHFFFAOYSA-N COc1cc2C(=O)c3cc(C)c(c(c3C(=O)c2c(c1O)OC)OC)O NPC11185 n.a. but-2-enoic acid;formic acid 53399155 23633 C4H6O2.CH2O2 86.03677943 0.5608 1.68 0.736 2 1 37.3 1 0 6 0 InChI=1S/C4H6O2.CH2O2/c1-2-3-4(5)6;2-1-3/h2-3H,1H3,(H,5,6);1H,(H,2,3) QLVHOWOIOBVGPO-UHFFFAOYSA-N CC=CC(=O)O.OC=O NPC111858 n.a. UNPD136565 C31H32N4O2 492.2525263 -0.4866 4.21 5.628 6 2 64.36 2 8 37 1 InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27+,31+/m1/s1 SHKMVIVFLHPOSB-SXOXXDBZSA-N COC(=O)C1=CN2CCc3c([C@@]2([C@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C)[nH]c1c3cccc1 NPC111876 n.a. 2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate 25245750 30104 C12H18O3 209.1177694 -1.0135 2.45 1.337 3 0 57.2 5 1 15 0 InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10?/m1/s1 ZNJFBWYDHIGLCU-WLXIIPMDSA-M CC/C=C\CC1[C@H](CCC1=O)CC(=O)[O-] NPC111879 n.a. (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienal 11412603 ZINC000059725434 C10H16O2 168.1150298 1.5053 2.34 1.15 2 1 37.3 5 0 12 0 InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+ FRKZCCBKUZTFCA-TXFIJWAUSA-N OC/C=C(/CC/C=C(/C=O)\C)\C NPC111891 n.a. ZINC000095909832 C27H26O7 462.1678532 -1.4815 3.66 3.525 2 2 94.45 5 5 34 0 InChI=1S/C27H26O7/c1-31-21-11-15(5-9-20(21)29)19-13-34-23-12-22(32-2)24-17-8-6-16(28)10-14(17)4-7-18(24)25(23)26(19)27(30)33-3/h5-6,8-12,19,26,28-29H,4,7,13H2,1-3H3/t19-,26+/m0/s1 PFVPDRFSJCIXBI-AFMDSPMNSA-N COC(=O)[C@@H]1[C@@H](COc2c1c1CCc3c(c1c(c2)OC)ccc(c3)O)c1ccc(c(c1)OC)O NPC111897 n.a. (2R,3S,4R,5S,6R)-2-[(2S,3S,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 53301851 20430 C12H22O11 342.1162115 -4.3105 1.57 -3.277 11 8 189.53 5 2 23 2 InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5+,6-,7+,8-,9+,10+,11-,12+/m1/s1 CZMRCDWAGMRECN-FXFGBNHJSA-N OC[C@@H]1O[C@@]([C@H]([C@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O)O NPC111938 n.a. UNPD98421 C29H58O 422.4487665 -6.6227 4.54 14.355 1 1 20.23 22 1 30 2 InChI=1S/C29H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-29(30)27-22-25-28-23-19-18-20-24-28/h28-30H,2-27H2,1H3/t29-/m0/s1 NOUDABILYBTVKT-LJAQVGFWSA-N CCCCCCCCCCCCCCCCCCC[C@@H](CCCC1CCCCC1)O NPC111951 n.a. UNPD205940 C24H26O6 410.1729386 0.2588 3.44 3.232 1 1 74.22 2 5 30 0 InChI=1S/C24H26O6/c1-11(2)15-8-13-19-17(10-18(27-5)22(13)29-15)28-16-9-14(25)12-6-7-24(3,4)30-23(12)20(16)21(19)26/h9-11,15,25H,6-8H2,1-5H3/t15-/m1/s1 AUXBUMVCOFRWNG-OAHLLOKOSA-N COc1cc2oc3cc(O)c4c(c3c(=O)c2c2c1O[C@H](C2)C(C)C)OC(CC4)(C)C NPC111953 n.a. UNPD160493 C63H72O33 1356.395585 -9.8794 4.76 0.421 27 17 515.11 22 10 96 3 InChI=1S/C63H72O33/c1-24-41(71)44(74)49(79)59(86-24)88-32-19-33(68)40-34(20-32)89-55(28-9-15-31(67)16-10-28)58(43(40)73)96-63-53(83)48(78)57(37(92-63)23-85-39(70)18-8-27-5-13-30(66)14-6-27)95-62-52(82)47(77)56(36(91-62)22-84-38(69)17-7-26-3-11-29(65)12-4-26)94-60-51(81)46(76)54(25(2)87-60)93-61-50(80)45(75)42(72)35(21-64)90-61/h3-20,24-25,35-37,41-42,44-54,56-57,59-68,71-72,74-83H,21-23H2,1-2H3/b17-7+,18-8+/t24-,25-,35-,36+,37-,41-,42-,44+,45+,46-,47-,48+,49+,50-,51+,52-,53+,54-,56+,57+,59+,60-,61-,62-,63+/m1/s1 KFFACXIEJNBDHX-XCJWAKNFSA-N OC[C@H]1O[C@H](O[C@@H]2[C@@H](C)O[C@@H]([C@H]([C@H]2O)O)O[C@H]2[C@H](COC(=O)/C=C/c3ccc(cc3)O)O[C@@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](COC(=O)/C=C/c3ccc(cc3)O)O[C@H]([C@H]([C@@H]2O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC111955 n.a. 102004848 C57H92O25 1176.592768 -6.5026 4.98 -0.094 25 14 384.75 16 10 82 3 InChI=1S/C57H92O25/c1-21(20-72-51-43(67)41(65)38(62)33(18-58)78-51)8-11-31-22(2)35-32(77-31)17-30-28-10-9-26-16-27(12-14-56(26,6)29(28)13-15-57(30,35)7)76-55-50(82-53-45(69)40(64)37(61)24(4)74-53)47(71)49(34(19-59)79-55)81-54-46(70)42(66)48(25(5)75-54)80-52-44(68)39(63)36(60)23(3)73-52/h9,21,23-25,27-30,32-55,58-71H,8,10-20H2,1-7H3/t21-,23-,24-,25-,27-,28+,29-,30-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47-,48-,49+,50+,51+,52-,53-,54-,55+,56-,57-/m0/s1 MOSQNTRCEDPVHL-SGNRALSYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3C(=C(O4)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC111956 n.a. UNPD107942 C31H42O15 654.2523706 -5.1972 3.22 -0.912 11 9 237.45 10 5 46 2 InChI=1S/C31H42O15/c1-41-20-6-13(3-4-18(20)34)24-16-8-22(45-31-29(40)27(38)26(37)23(10-33)46-31)21(42-2)7-14(16)5-15(9-32)17(24)11-43-30-28(39)25(36)19(35)12-44-30/h3-4,6-8,15,17,19,23-40H,5,9-12H2,1-2H3/t15-,17-,19+,23+,24-,25-,26+,27-,28+,29+,30+,31+/m0/s1 NLGXAHIGTMHRGA-SKXWPKFWSA-N OC[C@H]1O[C@@H](Oc2cc3c(cc2OC)C[C@H]([C@@H]([C@H]3c2ccc(c(c2)OC)O)CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O NPC111959 n.a. (Z)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one 10331849 ZINC000013521995 C15H12O3 240.0786442 -0.8233 2.78 4.782 1 2 57.53 3 2 18 0 InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6- JUMSUVHHUVPSOY-TWGQIWQCSA-N Oc1ccc(c(c1)O)C(=O)/C=C\c1ccccc1 NPC111977 n.a. [(2R,3S,4S,5R,6S)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 101394766 UNPD8656 C25H28O12 520.1580763 -2.9192 2.89 0.877 11 5 181.44 8 4 37 1 InChI=1S/C25H28O12/c1-2-15-23(35-11-16-22(31)33-10-9-25(15,16)32)37-24-21(30)20(29)19(28)17(36-24)12-34-18(27)8-5-13-3-6-14(26)7-4-13/h2-8,11,15,17,19-21,23-24,26,28-30,32H,1,9-10,12H2/b8-5-/t15-,17+,19+,20-,21+,23-,24-,25+/m0/s1 CRZUKDMWTZQWQG-JCRWQEGMSA-N C=C[C@H]1[C@@H](OC=C2[C@@]1(O)CCOC2=O)O[C@@H]1O[C@H](COC(=O)/C=C\c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O NPC111981 n.a. [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 10101796 UNPD39723 C35H46O20 786.2582439 -6.0447 3.11 -2.168 16 12 324.44 14 5 55 3 InChI=1S/C35H46O20/c1-14-24(43)31(54-34-27(46)26(45)25(44)21(12-36)51-34)28(47)35(50-14)55-32-29(48)33(49-9-8-16-3-6-18(39)20(41)11-16)52-22(13-37)30(32)53-23(42)7-4-15-2-5-17(38)19(40)10-15/h2-7,10-11,14,21-22,24-41,43-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-/m0/s1 UPUFWLLYIABQBF-JASYHDAHSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC111984 n.a. (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2S)-2,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one 15214617 C27H44O7 480.3087037 -1.1982 3.66 1.049 7 6 138.45 5 4 34 1 InChI=1S/C27H44O7/c1-23(2,32)22(31)8-10-26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-9-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22?,24+,25+,26-,27+/m0/s1 VUBCOFCCIFBERZ-MRHAYEGBSA-N O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@](CCC(C(O)(C)C)O)(O)C)C NPC111991 n.a. 3-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one 101593061 UNPD61457 24016 C20H28O5 348.193674 -0.2293 3.11 1.563 5 2 83.83 4 3 25 0 InChI=1S/C20H28O5/c1-12-4-5-15-19(2,7-6-16(23)20(15,3)11-21)18(12)14(22)8-13-9-17(24)25-10-13/h9,15-16,18,21,23H,1,4-8,10-11H2,2-3H3/t15-,16+,18-,19+,20-/m0/s1 XBINLYXLOLWNSB-ZRSLWSEBSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C(=O)CC1=CC(=O)OC1)C NPC111992 n.a. (8R,8aS)-3,8-dimethyl-4-propan-2-ylidene-1,2,6,7,8,8a-hexahydroazulen-5-one 91752839 33725 C15H22O 218.1670653 2.5229 3 3.626 1 0 17.07 0 2 16 0 InChI=1S/C15H22O/c1-9(2)14-13(16)8-6-10(3)12-7-5-11(4)15(12)14/h10,12H,5-8H2,1-4H3/t10-,12+/m1/s1 OONKKRRSPIDEBA-PWSUYJOCSA-N C[C@@H]1CCC(=O)C(=C(C)C)C2=C(CC[C@@H]12)C NPC112006 n.a. benzene;ethanol 21965192 C6H6.C2H6O 78.04695019 0 2.12 4.062 0 0 0 0 1 6 0 InChI=1S/C6H6.C2H6O/c1-2-4-6-5-3-1;1-2-3/h1-6H;3H,2H2,1H3 WVHBHPATSLQXGC-UHFFFAOYSA-N c1ccccc1.CCO NPC11201 n.a. 10579219 UNPD35262 29639 C31H38O11 586.241412 -0.0036 3.66 2.923 10 0 140.1 8 6 42 0 InChI=1S/C31H38O11/c1-16(32)39-21-22-27(3,4)38-15-30(22,12-9-20(34)36-7)19-8-11-28(5)23(18-10-13-37-14-18)41-26(35)25-31(28,42-25)29(19,6)24(21)40-17(2)33/h9-10,12-14,19,21-25H,8,11,15H2,1-7H3/b12-9+/t19-,21+,22-,23-,24+,25+,28-,29-,30-,31+/m0/s1 DJFLHRMMRIDIKR-MVSUHLPPSA-N COC(=O)/C=C/[C@@]12COC([C@@H]1[C@@H](OC(=O)C)[C@H]([C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)OC(=O)C)(C)C NPC112016 n.a. [(E)-2-[(1S,2S,7S)-5-(hydroxymethyl)-2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2-methyl-6-oxo-7-(2-oxopropyl)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate 10550692 ZINC000039013243 C25H36O6 432.2511889 1.8864 3.55 3.016 6 2 100.9 10 1 31 0 InChI=1S/C25H36O6/c1-17(2)14-22(28)31-13-9-21-20(15-18(3)27)23(29)19(16-26)8-12-25(21,6)11-7-10-24(4,5)30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21-,25-/m0/s1 IKQKKJHNBJMDBL-TVMFGEKRSA-N OCC1=CC[C@]([C@H]([C@@H](C1=O)CC(=O)C)/C=C/OC(=O)C=C(C)C)(C)C/C=C/C(O)(C)C NPC112017 n.a. methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 13818995 C31H50O3 470.3759955 2.3808 4.54 9.373 3 1 46.53 2 5 34 1 InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22+,23-,24+,28+,29-,30-,31+/m1/s1 BTXWOKJOAGWCSN-DKQHQUBKSA-N COC(=O)[C@@]12CCC(C[C@@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C NPC11203 n.a. UNPD52339 C25H38O5 418.2719243 2.3348 3.66 3.229 5 2 79.29 8 2 30 0 InChI=1S/C25H38O5/c1-17(2)15-23(28)29-21-11-14-24(5,13-10-20(27)18(3)4)12-9-19(16-26)7-8-22-25(21,6)30-22/h9,11,14-15,20-22,26-27H,3,7-8,10,12-13,16H2,1-2,4-6H3/b14-11+,19-9+/t20-,21-,22+,24-,25+/m1/s1 DKSGHWFSPWAVLA-JBISESRLSA-N OC/C/1=C/C[C@](C)(CC[C@H](C(=C)C)O)/C=C/[C@H]([C@]2([C@H](CC1)O2)C)OC(=O)C=C(C)C NPC112035 n.a. [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate 101841596 UNPD60947 C57H84O19 1072.56068 -4.2036 5.64 4.704 19 5 246.05 16 9 76 2 InChI=1S/C57H84O19/c1-30-49(61)39(65-8)26-46(68-30)75-51-33(4)71-48(28-41(51)67-10)76-52-32(3)70-47(27-40(52)66-9)74-50-31(2)69-45(25-38(50)59)72-37-19-20-53(6)36(24-37)18-21-56(63)42(53)29-43(73-44(60)17-16-35-14-12-11-13-15-35)54(7)55(62,34(5)58)22-23-57(54,56)64/h11-18,30-33,37-43,45-52,59,61-64H,19-29H2,1-10H3/b17-16+/t30-,31-,32-,33-,37+,38+,39-,40-,41-,42-,43-,45+,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56+,57-/m1/s1 NYJIMZRTBXHQKC-TWXJIKJLSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C NPC11204 n.a. methyl (1S,4aR,7S)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 102273993 C23H36O16 568.2003351 -5.0594 2.23 -3.027 16 9 254.52 8 4 39 2 InChI=1S/C23H36O16/c1-22(32)3-4-23(33)8(18(31)34-2)6-35-21(17(22)23)39-20-16(30)14(28)12(26)10(38-20)7-36-19-15(29)13(27)11(25)9(5-24)37-19/h6,9-17,19-21,24-30,32-33H,3-5,7H2,1-2H3/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19-,20+,21+,22+,23+/m1/s1 YZFPNNWLFMOBPS-LGJXIASNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C([C@@]4(C3[C@@](C)(O)CC4)O)C(=O)OC)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC112045 n.a. [(2S,3S,4R,5R)-2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 10699983 UNPD89184 C29H42O20 710.2269437 -5.891 2.45 -4.494 17 11 313.44 14 4 49 3 InChI=1S/C29H42O20/c1-42-12-5-11(6-13(43-2)18(12)35)3-4-17(34)46-26-20(37)15(8-31)48-29(26,10-33)49-28-24(41)22(39)25(16(9-32)45-28)47-27-23(40)21(38)19(36)14(7-30)44-27/h3-6,14-16,19-28,30-33,35-41H,7-10H2,1-2H3/b4-3+/t14-,15-,16-,19-,20-,21+,22-,23-,24-,25-,26+,27+,28-,29+/m1/s1 JIAQZQOOHZCDKY-HDLBCVGZSA-N OC[C@H]1O[C@@]([C@H]([C@@H]1O)OC(=O)/C=C/c1cc(OC)c(c(c1)OC)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC11205 n.a. (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 100941543 25719 C58H98O26 1210.634633 -5.1782 4.98 1.622 26 16 415.98 18 9 84 3 InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)42(70)39(67)31(80-51)23-76-52-47(40(68)30(21-61)78-52)82-49-44(72)36(64)27(63)22-75-49)25-11-16-57(7)35(25)26(62)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-53-48(43(71)38(66)29(20-60)79-53)83-50-45(73)41(69)37(65)28(19-59)77-50/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,52+,53-,55-,56+,57+,58-/m0/s1 UEBIBJSWHIZNCA-BGPUAMRSSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC112054 n.a. UNPD73331 C48H78O18 942.5188157 -2.2761 4.76 5.139 18 10 283.98 10 8 66 3 InChI=1S/C48H78O18/c1-21(2)17-23-18-48(59,43(58)61-23)25-11-15-46(7)24(25)9-10-29-45(6)14-13-30(44(4,5)28(45)12-16-47(29,46)8)64-42-39(66-40-36(56)34(54)31(51)22(3)60-40)38(33(53)27(20-50)63-42)65-41-37(57)35(55)32(52)26(19-49)62-41/h17,22-42,49-57,59H,9-16,18-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39+,40-,41-,42-,45-,46+,47+,48-/m0/s1 QHTWGWYDUIEBIJ-QMBRQUTQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]2(O)C[C@H](OC2=O)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC112062 n.a. 441760 20246 C42H58N2O 606.4549145 5.75 6.132 3 0 0 45 1 InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3/t24-,25+,29-,30?,31?,32-,33-,34?,35+,36+,37+,38-,39-,40+,41-,42+/m1/s1 MIQIFBIWUBAPTB-WNRLEAPDSA-N CN1C[C@@H]2CC3=C([C@](C1)(C2)C)CC[C@]12C3=C[C@@H]3C(C1)[C@@]13[C@H]2O[C@@]2(CC1)C[C@]13CC[C@H]4[C@@]56[C@@H]3C[C@@H]2CC1C5N(C)C[C@]4(C)CCC6 NPC112065 n.a. UNPD217772 C22H32O6 392.2198887 2.0295 3.22 2.814 6 2 93.06 2 2 28 0 InChI=1S/C22H32O6/c1-13-8-6-10-14(2)19(27-16(4)23)20-17(15(3)21(25)28-20)12-18(24)22(5,26)11-7-9-13/h9-10,17-20,24,26H,3,6-8,11-12H2,1-2,4-5H3/t17-,18+,19+,20-,22-/m1/s1 LOBTUTHTMBAWQV-VRRLNDPFSA-N CC(=O)O[C@H]1C(=CCCC(=CCC[C@@]([C@H](C[C@H]2[C@H]1OC(=O)C2=C)O)(C)O)C)C NPC112095 n.a. UNPD139897 C21H30NO8 424.1971419 -2.72 2.78 0.481 7 0 100.66 2 4 30 0 InChI=1S/C21H30NO8/c1-12-10-21(13(2)28-21)19(25)27-16-7-9-22(5)8-6-15(18(16)30-22)26-11-17(24)20(12,4)29-14(3)23/h6,12-13,16,18H,7-11H2,1-5H3/q+1/t12-,13+,16-,18-,20-,21+,22+/m0/s1 UMYQBHPZRJMMMT-NADMACSMSA-N CC(=O)O[C@]1(C)C(=O)COC2=CC[N@+]3(O[C@@H]2[C@@H](OC(=O)[C@]2(C[C@@H]1C)O[C@@H]2C)CC3)C NPC112099 n.a. 46173954 39731 C15H22O2 234.1619799 0.7242 2.89 1.724 2 1 29.46 1 3 17 0 InChI=1S/C15H22O2/c1-9(2)11-5-7-14(4)8-6-12-10(3)15(14,16)13(11)17-12/h11-13,16H,1,3,5-8H2,2,4H3 IMIAOSAKRWYJIZ-UHFFFAOYSA-N CC(=C)C1CCC2(C3(C1OC(C3=C)CC2)O)C NPC112106 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate 11968617 11033 C47H76O17 912.508251 -2.9806 4.76 4.647 17 10 274.75 9 8 64 2 InChI=1S/C47H76O17/c1-21-30(49)33(52)37(56)40(60-21)64-42(58)47-15-10-23-22(24(47)18-43(2,3)16-17-47)8-9-28-45(23,6)13-11-27-44(4,5)29(12-14-46(27,28)7)63-41-38(57)35(54)32(51)26(62-41)20-59-39-36(55)34(53)31(50)25(19-48)61-39/h21,24-41,48-57H,8-20H2,1-7H3/t21-,24?,25-,26-,27?,28?,29?,30-,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,45+,46+,47-/m1/s1 USNOOKRGSWSEEX-KTTGHLHTSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC[C@]4(C(C3(C)C)CC[C@@]3(C4CCC4=C3CC[C@@]3(C4CC(C)(C)CC3)C(=O)O[C@@H]3O[C@H](C)[C@H]([C@@H]([C@H]3O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC112117 n.a. 6-(7-hydroxy-2H-chromen-3-yl)-2,2-dimethylchromen-5-ol 5317648 ZINC000033831433 8489 C20H18O4 322.1205091 0.1169 3.22 3.072 0 2 58.92 1 4 24 0 InChI=1S/C20H18O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-10,21-22H,11H2,1-2H3 KKLOCFOZPFGVBB-UHFFFAOYSA-N Oc1ccc2c(c1)OCC(=C2)c1ccc2c(c1O)C=CC(O2)(C)C NPC11212 n.a. (1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde 15559800 ZINC000031155745 C20H32O2 304.2402303 1.5404 3.44 5.22 2 1 37.3 5 2 22 1 InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,14,17-18,21H,2,5-9,11-13H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1 FSLWKIHHQUNBQK-AKZLODSSSA-N OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C=O)\C NPC112147 n.a. (3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 12303203 C21H20O11 450.1162115 -4.0484 2.56 -0.795 6 9 180.3 4 4 32 1 InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21?/m1/s1 RKWHWFONKJEUEF-AVPDHNOJSA-O OC[C@H]1OC(Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC112156 n.a. (2S,3R,4S,5S,6R)-2-(2,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 102392053 UNPD213744 C14H20O8 316.1158176 -2.3108 2.12 -0.163 5 4 117.84 5 2 22 0 InChI=1S/C14H20O8/c1-19-7-3-4-8(9(5-7)20-2)21-14-13(18)12(17)11(16)10(6-15)22-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1 GVUJMEFPDAUWMK-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC112158 n.a. (2R,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 25208280 UNPD4052 C20H20O5 340.1310737 -0.1289 3.11 2.995 2 3 86.99 3 3 25 0 InChI=1S/C20H20O5/c1-11(2)3-8-14-16(22)10-9-15-17(23)18(24)19(25-20(14)15)12-4-6-13(21)7-5-12/h3-7,9-10,18-19,21-22,24H,8H2,1-2H3/t18-,19+/m0/s1 KZFZDYGSHDBMJU-RBUKOAKNSA-N CC(=CCc1c(O)ccc2c1O[C@H](c1ccc(cc1)O)[C@H](C2=O)O)C NPC112163 n.a. 24883570 2739 C26H41NO7 479.2883027 -3.0357 3.44 0.485 8 2 97.69 7 6 34 0 InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14?,15?,16-,17?,18?,19?,20?,21?,22?,23?,24-,25+,26?/m0/s1 RVSYWRBZSPBTQV-XGCRTBRBSA-N COC[C@]12CCC(C34C2C(OC)C(C3N(C1)CC)[C@@]1(C2C4CC(C2OC(=O)C)[C@H](C1)OC)O)O NPC112172 n.a. 3-[2-(dimethylamino)ethyl]-6-methoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]phenol 12314123 UNPD196690 12636 C20H25NO3 327.1834437 0.3889 3.22 4.163 1 1 41.93 7 2 24 0 InChI=1S/C20H25NO3/c1-21(2)14-13-16-8-12-19(24-4)20(22)18(16)11-7-15-5-9-17(23-3)10-6-15/h5-12,22H,13-14H2,1-4H3/b11-7+ GVZVHYFESLXAML-YRNVUSSQSA-N COc1ccc(cc1)/C=C/c1c(CCN(C)C)ccc(c1O)OC NPC112181 n.a. 197775 UNPD145478 C21H21NO6 383.1368874 -0.3972 3 1.875 3 0 58.62 1 6 28 0 InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1 XRBIHOLQAKITPP-SBHAEUEKSA-N CO[C@H]1O[C@@H]2c3cc4OCOc4cc3CCN([C@@H]2c2c1c1OCOc1cc2)C NPC112196 n.a. oct-7-en-4-ol 40923 15974 C8H16O 128.1201151 -0.3603 2.23 2.441 1 1 20.23 5 0 9 0 InChI=1S/C8H16O/c1-3-5-7-8(9)6-4-2/h3,8-9H,1,4-7H2,2H3 MJWKMORBWQZWOT-UHFFFAOYSA-N CCCC(CCC=C)O NPC112215 n.a. 3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one 10643 UNPD104865 C20H20O7 372.120903 -1.1027 2.89 2.92 2 0 72.45 6 3 27 0 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)16-19(25-4)15(21)13-10-14(23-2)18(24-3)20(26-5)17(13)27-16/h6-10H,1-5H3 DGNOHOXRWCCDLK-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(OC)c(OC)c(cc2c(=O)c1OC)OC NPC112220 n.a. 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one 5351997 C33H40O19 740.2163791 -6.9256 3 -1.059 15 11 304.21 8 6 52 2 InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3 PEFASEPMJYRQBW-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2cc(OC3OC(C)C(C(C3O)O)O)cc(c2c(=O)c1OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)O NPC112236 n.a. [(3aR,4S,9R,9aS,9bR)-9-formyl-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 12967200 ZINC000070451182 C23H22O7 410.136553 -0.3221 3.22 1.035 6 1 106.97 5 4 30 0 InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,10,14,17,20-22,25H,2,7-9H2,1H3/t14-,17-,20+,21-,22-/m0/s1 VJUBMORWJMSGDS-JNRDVGFFSA-N O=C[C@@H]1CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O NPC112240 n.a. 3-methyl-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-2-one 5319799 ZINC000013480031 14766 C8H10N2O 150.0793129 -1.0947 2.01 1.034 3 0 32.67 0 2 11 0 InChI=1S/C8H10N2O/c1-6-5-10-4-2-3-7(10)9-8(6)11/h5H,2-4H2,1H3 KRYURACLPUIPBO-UHFFFAOYSA-N O=c1nc2CCCn2cc1C NPC11226 n.a. 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one 101010556 ZINC000095910036 C28H30O14 590.1635556 -4.8854 3 -0.96 9 7 221.9 5 5 42 1 InChI=1S/C28H30O14/c1-9-21(33)24(36)27(42-28-25(37)23(35)20(32)10(2)40-28)26(39-9)19-14(31)8-17-18(22(19)34)13(30)7-16(41-17)11-4-5-15(38-3)12(29)6-11/h4-10,20-21,23,25-29,31-35,37H,1-3H3/t9-,10-,20-,21-,23+,25+,26+,27-,28-/m0/s1 CIQAFMGHGPCUFZ-SOTFOKLTSA-N COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(c(c2O)[C@H]1O[C@@H](C)[C@@H](C(=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC11228 n.a. MOL004819 C25H28O7 440.1835032 -0.1787 3.44 2.592 2 5 127.45 6 3 32 0 InChI=1S/C25H28O7/c1-13(2)5-6-15-18(26)8-7-14(22(15)28)17-12-32-20-11-19(27)16(9-10-25(3,4)31)23(29)21(20)24(17)30/h5,7-8,11-12,26-29,31H,6,9-10H2,1-4H3 HKELXUISPZEXHA-UHFFFAOYSA-N CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c(c(c2)O)CCC(O)(C)C)C NPC112280 n.a. UNPD98391 C32H52O2 468.3967309 3.6767 4.76 12.661 2 0 26.3 6 5 34 1 InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h10,22,24-27H,9,11-20H2,1-8H3/t22-,24+,25-,26-,27-,29+,30-,31+,32-/m0/s1 PQNTWKDHNSWVPU-ZERAPVRWSA-N CC(=CCC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)OC(=O)C)C)C)C NPC112287 n.a. (2S,4S,4aR)-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol 23426772 UNPD129982 C15H24O 220.1827154 2.2293 3 3.224 1 1 20.23 0 2 16 0 InChI=1S/C15H24O/c1-10-5-6-13-12(3)14(16)9-11(2)15(13,4)8-7-10/h7,11,14,16H,5-6,8-9H2,1-4H3/t11-,14-,15+/m0/s1 PYNBPBFJIFSMEA-TUKIKUTGSA-N CC1=CC[C@]2(C(=C(C)[C@H](C[C@@H]2C)O)CC1)C NPC112318 n.a. sodium;[3-[[2-(carboxylatomethoxy)benzoyl]amino]-2-methoxypropyl]mercury;1,3-dimethyl-7H-purine-2,6-dione;dihydrate 24848106 21296 C13H16NO5.C7H8N4O2.Hg.Na.2H2O 266.1028476 -1.6186 2.23 1.179 5 1 91.18 7 1 19 0 InChI=1S/C13H16NO5.C7H8N4O2.Hg.Na.2H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);3H,1-2H3,(H,8,9);;;2*1H2/q;;;+1;;/p-1 CKESVQPODPXKGQ-UHFFFAOYSA-M Cn1c(=O)n(C)c2c(c1=O)nc[nH]2.COC(CN=C(c1ccccc1OCC(=O)[O-])O)[CH2].O.O.[Na+].[Hg] NPC11232 n.a. (2S)-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-5-one 441960 ZINC000004097841 29356 C16H18O6 306.1103383 -1.0124 2.56 0.46 3 2 85.22 3 3 22 0 InChI=1S/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3/t13-/m0/s1 ATDBDSBKYKMRGZ-ZDUSSCGKSA-N COc1c2C[C@H](Oc2cc2c1c(=O)cc(o2)CO)C(O)(C)C NPC112320 n.a. 2-(2-hydroxyethoxy)ethyl dodecanoate 67330 C16H32O4 288.2300595 -3.165 2.78 4.716 4 1 55.76 16 0 20 1 InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-16(18)20-15-14-19-13-12-17/h17H,2-15H2,1H3 WGIMXKDCVCTHGW-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OCCOCCO NPC112355 n.a. 2-[4-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol 14587421 UNPD180773 C33H44O3 488.3290453 2.0736 4.76 9.617 1 2 49.69 8 4 36 1 InChI=1S/C33H44O3/c1-7-10-23-12-14-28(34)27(20-23)24-13-15-29(25(21-24)11-8-2)36-33(6)18-9-17-32(5)19-16-26(22-30(32)33)31(3,4)35/h7-8,12-15,20-21,26,30,34-35H,1-2,9-11,16-19,22H2,3-6H3/t26-,30-,32-,33-/m1/s1 MNZIBUQUXCOKHC-GMWCSNPESA-N C=CCc1cc(ccc1O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)c1cc(CC=C)ccc1O NPC112357 n.a. 4-propan-2-ylcyclohexa-1,3-diene-1-carbaldehyde 526762 C10H14O 150.1044651 1.0497 2.45 2.172 1 0 17.07 2 1 11 0 InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,7-8H,4,6H2,1-2H3 MKVBITWQDIIUMF-UHFFFAOYSA-N O=CC1=CC=C(CC1)C(C)C NPC112358 n.a. 64985 C22H30O6 390.2042387 -0.1509 3.22 0.289 6 3 104.06 3 4 28 0 InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17?,20-,21?,22-/m1/s1 BOJKFRKNLSCGHY-KKFGZBDXSA-N OCC1=C[C@H]2C3C(C3(C)C)(OC(=O)C)C[C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C NPC112361 n.a. (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid 91668494 ZINC000067910375 18427 C36H56O9 632.3924334 -0.6449 4.43 6.872 9 5 153.75 4 6 45 1 InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28-,29+,33+,34-,35+,36-/m1/s1 PUOQHFWXBKTHST-RDHWLSTBSA-N C[C@@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@]2(CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C(=O)O)C)C)[C@@H]([C@@H]([C@H]1O)O)O NPC112366 n.a. UNPD48596 C54H88O26 1152.556383 -7.5835 4.54 0.486 26 17 434.82 14 9 80 3 InChI=1S/C54H88O26/c1-20-9-10-54(49(71)72)12-11-52(5)22(30(54)21(20)2)7-8-29-50(3)13-24(75-47-41(69)37(65)33(61)27(17-57)78-47)44(80-48-42(70)38(66)34(62)28(18-58)79-48)51(4,19-73-45-39(67)35(63)31(59)25(15-55)76-45)43(50)23(14-53(29,52)6)74-46-40(68)36(64)32(60)26(16-56)77-46/h7,20-21,23-48,55-70H,8-19H2,1-6H3,(H,71,72)/t20-,21+,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,42-,43-,44+,45-,46-,47-,48+,50-,51+,52-,53-,54+/m1/s1 TZGVFIUHMSTOAN-YDHSONRDSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@]3(C)[C@H]([C@]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@@H](C)[C@H](C)CC2)C(=O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC112367 n.a. 2-acetyloxybenzoic acid;[(2R,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;1,3,7-trimethylpurine-2,6-dione;hydrochloride 24847964 2892 C22H29NO2.C9H8O4.C8H10N4O2.ClH 339.2198292 0.3941 3.55 7.629 3 0 29.54 9 2 25 1 InChI=1S/C22H29NO2.C9H8O4.C8H10N4O2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h6-15,18H,5,16-17H2,1-4H3;2-5H,1H3,(H,11,12);4H,1-3H3;1H/t18-,22-;;;/m1.../s1 NFOLVAGTJPDWEQ-JURULQHISA-N Cn1cnc2c1c(=O)n(C)c(=O)n2C.CC(=O)Oc1ccccc1C(=O)O.CCC(=O)O[C@@](c1ccccc1)([C@@H](CN(C)C)C)Cc1ccccc1.Cl NPC112368 n.a. (6aR,11aR)-3-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,9-diol 23259931 UNPD66625 C16H14O5 286.0841235 -1.6255 2.67 1.351 0 2 68.15 1 4 21 0 InChI=1S/C16H14O5/c1-19-12-5-4-10-15-11(7-20-16(10)14(12)18)9-3-2-8(17)6-13(9)21-15/h2-6,11,15,17-18H,7H2,1H3/t11-,15-/m0/s1 QDFJNOVWEADTGJ-NHYWBVRUSA-N COc1ccc2c(c1O)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O NPC112379 n.a. (3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-2H-picen-1-one 14194115 UNPD52854 C30H48O2 440.3654308 3.0082 4.54 9.276 2 1 37.3 0 5 32 1 InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-23,31H,10-18H2,1-8H3/t20-,21-,22-,23-,27+,28+,29+,30-/m0/s1 LZPGYZAPTONPJS-YEGDJMBSSA-N O[C@H]1CC(=O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C NPC112388 n.a. (2S,3R,4S,4aR,6aR,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic acid 12442765 ZINC000095869726 C29H44O6 488.3137891 0.8131 3.99 6.073 6 4 115.06 2 5 35 1 InChI=1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1 VZRKWGPIZJDNHC-LUNVCWBOSA-N O[C@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CCC2=C1CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C NPC112389 n.a. [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 10930068 UNPD94326 C28H26O15 602.1271701 -5.0333 2.89 -0.352 7 9 253.13 7 5 43 1 InChI=1S/C28H26O15/c29-13-2-1-10(3-14(13)30)19-8-16(32)22-15(31)6-12(7-20(22)42-19)41-28-26(38)25(37)24(36)21(43-28)9-40-27(39)11-4-17(33)23(35)18(34)5-11/h1-7,19,21,24-26,28-31,33-38H,8-9H2/t19-,21+,24+,25-,26+,28+/m0/s1 SHPCBRSOJXQRDY-RKLFNRSMSA-N O[C@H]1[C@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)O)O)O[C@@H]([C@H]([C@@H]1O)O)COC(=O)c1cc(O)c(c(c1)O)O NPC112394 n.a. 2-(2,6-dihydroxyphenyl)-7-hydroxy-5-methoxy-2,3-dihydrochromen-4-one 5322075 32125 C16H14O6 302.0790382 -1.8662 2.56 0.453 1 3 96.22 2 3 22 0 InChI=1S/C16H14O6/c1-21-12-5-8(17)6-13-16(12)11(20)7-14(22-13)15-9(18)3-2-4-10(15)19/h2-6,14,17-19H,7H2,1H3 LUSOAMBDAXTEBX-UHFFFAOYSA-N COc1cc(O)cc2c1C(=O)CC(O2)c1c(O)cccc1O NPC112400 n.a. (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 24866793 UNPD128390 C42H72O12 768.5023777 -0.2657 4.76 5.599 12 8 198.76 9 6 54 3 InChI=1S/C42H72O12/c1-21(2)11-10-16-41(8,50)24-14-18-40(7)23(24)12-13-26-39(6)17-15-29(38(4,5)27(39)19-28(44)42(26,40)9)53-37-35(33(48)31(46)25(20-43)52-37)54-36-34(49)32(47)30(45)22(3)51-36/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23+,24-,25+,26+,27-,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,39+,40+,41+,42-/m0/s1 WTZRMMRIVFYQRE-RTDYXZJNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@](CCC=C(C)C)(O)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC112413 n.a. (3S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one 9889962 20013 C21H22O11 450.1162115 -4.1738 2.56 -1.235 6 7 186.37 3 4 32 1 InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-11(24)6-13(14)31-19(20)8-2-9(22)4-10(23)3-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19?,20+,21-/m0/s1 HBHVCPGEAYWNOG-DIKDMFKNSA-N Oc1cc(O)cc(c1)C1Oc2cc(O)cc(c2C(=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC112427 n.a. methyl (E)-4-(2-methylpropylamino)-4-oxobut-2-enoate 44603263 UNPD45533 C9H15NO3 185.1051933 0.5443 2.01 1.191 4 1 58.89 5 0 13 0 InChI=1S/C9H15NO3/c1-7(2)6-10-8(11)4-5-9(12)13-3/h4-5,7H,6H2,1-3H3,(H,10,11)/b5-4+ PWKAOCFHVQSLLU-SNAWJCMRSA-N COC(=O)/C=C/C(=NCC(C)C)O NPC112428 n.a. UNPD164677 C15H26O3 254.1881947 1.2934 2.78 1.251 3 3 60.69 8 0 18 0 InChI=1S/C15H26O3/c1-6-15(5,18)11-9-13(16)12(2)8-7-10-14(3,4)17/h6-7,10,13,16-18H,1-2,8-9,11H2,3-5H3/b10-7+/t13-,15-/m1/s1 FCMJFKBUUKKQQA-VINFDWDVSA-N C=C[C@](CC[C@H](C(=C)C/C=C/C(O)(C)C)O)(O)C NPC112438 n.a. 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 11972471 27452 C39H50O19 822.2946294 -4.6397 3.66 0.93 15 10 293.21 11 6 58 3 InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-39-31(49)28(46)25(43)22(13-40)55-39)12-20(41)23-26(44)36(34(56-35(19)23)17-7-9-18(51-5)10-8-17)58-38-32(50)29(47)33(16(4)53-38)57-37-30(48)27(45)24(42)15(3)52-37/h6-10,12,15-16,22,24-25,27-33,37-43,45-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25+,27+,28-,29-,30+,31+,32+,33-,37-,38-,39+/m0/s1 BTSHIWNGQGFPHJ-XODVFGJGSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC112439 n.a. (5S)-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]bicyclo[3.1.0]hex-3-ene 56927990 UNPD199203 C15H24 204.1878008 3.2567 3.11 6.104 0 0 0 4 2 15 1 InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 UCQHFDKBUHCAFR-ILXRZTDVSA-N CC(=CCC[C@H]([C@]12CC=C([C@@H]2C1)C)C)C NPC112440 n.a. UNPD88410 C29H36O15 624.2054205 -4.2978 3 -0.202 11 9 245.29 11 4 44 3 InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-26-25(43-21(35)7-4-14-2-5-16(31)18(33)10-14)20(12-30)42-28(39)27(26)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26-,27+,28+,29+/m0/s1 BXQFYOAXAWOHAM-GFTPSHMBSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OCCc1ccc(c(c1)O)O NPC112449 n.a. 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enal 25245391 ZINC000015255645 8337 C15H22O 218.1670653 2.5402 3 4.177 1 0 17.07 2 1 16 0 InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 AXUADEXBLHHYAJ-KGSGWQTPSA-N O=CC(=C)[C@H]1C/C=C(\C)/CC/C=C(/CC1)\C NPC11246 n.a. (3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 10249666 UNPD92611 C21H24O7 388.1522031 -0.9639 3 1.971 2 2 94.45 7 3 28 0 InChI=1S/C21H24O7/c1-25-17-8-12(4-5-16(17)22)7-15-14(11-28-21(15)24)6-13-9-18(26-2)20(23)19(10-13)27-3/h4-5,8-10,14-15,22-23H,6-7,11H2,1-3H3/t14-,15+/m0/s1 QQJNIQAYUUHBGC-LSDHHAIUSA-N COc1cc(ccc1O)C[C@H]1C(=O)OC[C@@H]1Cc1cc(OC)c(c(c1)OC)O NPC112487 n.a. [(2R,3S,4S,5R,6R)-6-[(2S,3S,4R,5R)-3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate 101062514 UNPD167440 C32H40O18 712.2214644 -5.319 3 0.442 18 9 280.82 14 5 50 3 InChI=1S/C32H40O18/c33-11-17-20(37)22(39)23(40)30(44-17)47-26-24(41)25(46-28(42)15-7-3-1-4-8-15)19(13-35)45-31(26)50-32(14-36)27(21(38)18(12-34)49-32)48-29(43)16-9-5-2-6-10-16/h1-10,17-27,30-31,33-41H,11-14H2/t17-,18-,19-,20-,21-,22+,23-,24+,25-,26-,27+,30+,31-,32+/m1/s1 BZSRMEUSTLPXED-XEIVUJTBSA-N OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)c1ccccc1)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC112498 n.a. methyl (1S,4aR,7aR)-4a,6-dihydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-4-carboxylate 101875572 C17H22O12 418.1111261 -3.4307 2.01 -1.44 12 6 192.44 5 3 29 2 InChI=1S/C17H22O12/c1-5-8-15(29-16-12(22)11(21)10(20)7(3-18)28-16)27-4-6(14(24)26-2)17(8,25)13(23)9(5)19/h4,7-8,10-12,15-16,18-22,25H,3H2,1-2H3/t7-,8+,10-,11+,12-,15+,16+,17+/m1/s1 STHQIPXYCDNWIY-ONLDKOTESA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2C(=C(C3=O)O)C)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC112504 n.a. 1,6-dihydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione 318730 C21H20O10 432.1056468 -3.0134 2.67 -0.444 7 6 173.98 3 4 31 1 InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3 HSWIRQIYASIOBE-UHFFFAOYSA-N OCC1OC(Oc2cc(O)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)C(C(C1O)O)O NPC112508 n.a. (4R,4aR,7S,7aS)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one 11816081 UNPD188595 13590 C10H16O2 168.1150298 0.2477 2.34 2.412 2 0 26.3 0 2 12 0 InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9-/m0/s1 LSRNBGXEEKNZHN-MAUMQABQSA-N C[C@H]1COC(=O)[C@@H]2[C@@H]1CC[C@@H]2C NPC112534 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-aminobenzoate 70684367 UNPD75524 C13H17NO7 299.1005019 -2.8941 2.01 0.337 8 5 142.47 4 2 21 0 InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1 GTQKOJVFDJDUGN-HMUNZLOLSA-N OC[C@H]1O[C@@H](OC(=O)c2ccccc2N)[C@@H]([C@H]([C@@H]1O)O)O NPC112562 n.a. 11-[(1S)-cyclopent-2-en-1-yl]undecanoic acid 92146106 ZINC000001570657 C16H28O2 252.2089301 -1.5805 3 6.649 2 1 37.3 11 1 18 2 InChI=1S/C16H28O2/c17-16(18)14-8-6-4-2-1-3-5-7-11-15-12-9-10-13-15/h9,12,15H,1-8,10-11,13-14H2,(H,17,18)/t15-/m1/s1 SRELFLQJDOTNLJ-OAHLLOKOSA-N OC(=O)CCCCCCCCCC[C@H]1CCC=C1 NPC112570 n.a. ethyl 2-acetamido-2-(dimethylamino)acetate 14860697 C8H16N2O3 188.1160924 0.5453 1.79 0.109 5 1 62.13 5 0 13 0 InChI=1S/C8H16N2O3/c1-5-13-8(12)7(10(3)4)9-6(2)11/h7H,5H2,1-4H3,(H,9,11) HCSTUIOHBKWESR-UHFFFAOYSA-N CCOC(=O)C(N(C)C)N=C(O)C NPC112585 n.a. (2S)-5,7-dihydroxy-2-[(2R)-8-hydroxy-2-methyl-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromen-5-yl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 25155065 UNPD152629 C30H34O6 490.2355388 2.4055 4.1 4.226 1 3 96.22 5 4 36 0 InChI=1S/C30H34O6/c1-17(2)7-6-13-30(5)14-12-20-19(10-11-22(31)29(20)36-30)25-16-24(33)27-26(35-25)15-23(32)21(28(27)34)9-8-18(3)4/h6-8,10-11,13,15,25,31-32,34H,9,12,14,16H2,1-5H3/b13-6+/t25-,30-/m0/s1 FNYVZBJCIHYCGC-IPKCNSJSSA-N CC(=C/C=C/[C@@]1(C)CCc2c(O1)c(O)ccc2[C@@H]1CC(=O)c2c(O1)cc(c(c2O)CC=C(C)C)O)C NPC112586 n.a. 101572209 UNPD214392 C42H66O14 794.4452568 -1.9913 4.54 6.263 14 7 221.9 6 8 56 3 InChI=1S/C42H66O14/c1-18-26(43)27(44)30(47)34(52-18)56-32-29(46)28(45)31(33(48)49)55-35(32)54-23-12-13-39(6)21(37(23,2)3)11-14-41(8)22(39)10-9-19-24-25(38(4,5)51)20-17-42(24,36(50)53-20)16-15-40(19,41)7/h18-32,34-35,43-47,51H,9-17H2,1-8H3,(H,48,49)/t18-,19+,20-,21-,22+,23-,24-,25+,26-,27+,28-,29-,30+,31-,32+,34-,35+,39-,40+,41+,42+/m0/s1 IASGSJAHFROQTL-NOVZOFBCSA-N OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]24[C@@H]3[C@@H]([C@H](C2)OC4=O)C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC112607 n.a. 101846599 UNPD89666 C25H34O5 414.2406242 2.1162 3.66 2.87 5 0 85.35 5 3 30 0 InChI=1S/C25H34O5/c1-13(2)9-10-24(18(27)14(3)4)19(28)23(8)12-17-22(6,7)16(15(5)26)11-25(17,20(23)29)21(24)30/h9,14,16-17H,10-12H2,1-8H3/t16-,17-,23-,24+,25-/m1/s1 YWCYHQDJGKSIEV-WSEBZIHOSA-N CC(=CC[C@@]1(C(=O)C(C)C)C(=O)[C@]23C[C@@H](C([C@H]2C[C@](C1=O)(C3=O)C)(C)C)C(=O)C)C NPC112610 n.a. 534497 43307 C15H24O 220.1827154 1.5861 3 4.553 1 0 12.53 0 4 16 0 InChI=1S/C15H24O/c1-9-5-8-15-11(9)12-10(13(12,2)3)6-7-14(15,4)16-15/h9-12H,5-8H2,1-4H3 OZNHATCGPKOFBH-UHFFFAOYSA-N CC1CCC23C1C1C(C1(C)C)CCC3(O2)C NPC112619 n.a. 2-(8,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalen-2-yl)propan-2-ol 5316454 4933 C15H24O 220.1827154 1.4193 3 4.372 1 1 20.23 1 2 16 0 InChI=1S/C15H24O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h5,7-8,11,13,16H,6,9-10H2,1-4H3 WINATCPPCIWJCQ-UHFFFAOYSA-N CC1CC=CC2=CCC(CC12C)C(O)(C)C NPC112623 n.a. (3bR,6aS,7R,7aS)-7-hydroxy-3,5,5,7a-tetramethyl-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one 10704869 UNPD109147 C15H22O2 234.1619799 1.4673 2.89 1.79 2 1 37.3 0 3 17 0 InChI=1S/C15H22O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-10,13,17H,5-7H2,1-4H3/t9-,10+,13-,15+/m1/s1 MCUHUORHNRBSNW-JLBHGKSJSA-N O=C1C[C@]2(C(=C1C)[C@H]1[C@@H]([C@H]2O)CC(C1)(C)C)C NPC112627 n.a. UNPD222704 C11H14O2 178.0993797 1.1317 2.45 2.734 2 0 26.3 3 1 13 0 InChI=1S/C11H14O2/c1-3-5-7-10-8-9(6-4-2)11(12)13-10/h3,5-7,10H,1,4,8H2,2H3/b7-5+,9-6+/t10-/m1/s1 FLPXJQDIMZROKJ-QAWGYZMXSA-N CC/C=C/1\C[C@H](OC1=O)/C=C/C=C NPC11263 n.a. 9-[2-[3-hydroxy-4-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-2-methylbutan-2-yl]oxy-3-methylbut-3-enoxy]-4-methoxyfuro[3,2-g]chromen-7-one 11050454 4601 C34H32O12 632.1893765 0.876 3.88 2.866 4 1 145.26 12 6 46 1 InChI=1S/C34H32O12/c1-17(2)22(15-42-32-28-20(11-13-40-28)26(38-5)18-7-9-24(36)44-30(18)32)46-34(3,4)23(35)16-43-33-29-21(12-14-41-29)27(39-6)19-8-10-25(37)45-31(19)33/h7-14,22-23,35H,1,15-16H2,2-6H3 JXAVUIQDQXFQNF-UHFFFAOYSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OCC(C(=C)C)OC(C(COc1c2occc2c(c2c1oc(=O)cc2)OC)O)(C)C NPC112630 n.a. 3-[(3R,5R,10S,13R,14S,17R)-3-[(2R,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 11967804 25413 C30H46O8 534.3192684 -0.8709 3.88 2.941 8 3 114.68 4 6 38 0 InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16?,18-,19-,20-,21?,22?,24-,25?,26?,27+,28+,29-,30+/m1/s1 VPUNMTHWNSJUOG-YCTCZDAFSA-N COC1C(O)[C@H](O[C@@H]2CC[C@]3([C@@H](C2)CCC2C3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)OC([C@H]1O)C NPC11264 n.a. (3,5-dimethylphenyl)methanol 33706 C9H12O 136.088815 0.8353 2.34 3.055 1 1 20.23 1 1 10 0 InChI=1S/C9H12O/c1-7-3-8(2)5-9(4-7)6-10/h3-5,10H,6H2,1-2H3 IQWWTJDRVBWBEL-UHFFFAOYSA-N OCc1cc(C)cc(c1)C NPC112650 n.a. UNPD136016 C35H58O4 542.4335103 2.4298 4.87 9.399 4 2 66.76 8 4 39 1 InChI=1S/C35H58O4/c1-24(11-13-27-25(2)12-14-28-33(27,6)18-10-19-34(28,7)30(36)37)16-22-39-35(8)20-9-17-32(5)21-15-26(23-29(32)35)31(3,4)38/h16,26-29,38H,2,9-15,17-23H2,1,3-8H3,(H,36,37)/b24-16+/t26-,27+,28-,29-,32-,33-,34+,35-/m1/s1 UQJZUXVCXDZBFM-RWVLBVISSA-N C/C(=C\CO[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O NPC112651 n.a. 16146311 UNPD33255 C84H107N17O26S 1801.729388 -8.0735 5.86 2.204 40 22 732.56 28 8 128 3 InChI=1S/C84H107N17O26S/c1-43-71(100-79(119)60(38-66(85)107)90-68(109)41-88-72(112)58(89-44(2)103)34-45-14-20-49(104)21-15-45)82(122)94-57(30-33-128-4)76(116)91-54-12-7-8-31-86-67(108)28-26-55(75(115)98-63(84(124)125)36-47-18-24-51(106)25-19-47)92-74(114)56(27-29-69(110)126-3)93-77(117)59(37-48-40-87-53-11-6-5-10-52(48)53)95-78(118)61(39-70(111)127-43)96-80(120)64(42-102)99-81(121)65-13-9-32-101(65)83(123)62(97-73(54)113)35-46-16-22-50(105)23-17-46/h5-6,10-11,14-25,40,43,54-65,71,87,102,104-106H,7-9,12-13,26-39,41-42H2,1-4H3,(H2,85,107)(H,86,108)(H,88,112)(H,89,103)(H,90,109)(H,91,116)(H,92,114)(H,93,117)(H,94,122)(H,95,118)(H,96,120)(H,97,113)(H,98,115)(H,99,121)(H,100,119)(H,124,125)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,71+/m1/s1 YEJXJFKDCRKSRQ-LBHOYRLISA-N CSCC[C@@H]1N=C(O)[C@@H](N=C([C@@H](N=C(CN=C([C@@H](N=C(O)C)Cc2ccc(cc2)O)O)O)CC(=N)O)O)[C@@H](C)OC(=O)C[C@@H]2N=C(O)[C@@H](N=C([C@H]3N(C(=O)[C@@H](N=C([C@@H](N=C1O)CCCCN=C(O)CC[C@H](N=C([C@@H](N=C([C@@H](N=C2O)Cc1c[nH]c2c1cccc2)O)CCC(=O)OC)O)C(=N[C@H](C(=O)O)Cc1ccc(cc1)O)O)O)Cc1ccc(cc1)O)CCC3)O)CO NPC11267 n.a. UNPD219710 C16H15ClN4O2S2 394.0324954 0.8337 2.23 2.337 5 4 152.19 3 4 25 0 InChI=1S/C16H15ClN4O2S2/c17-8-2-1-7-3-12(22)13(19-9(7)4-8)16-21-11(6-25-16)15-20-10(5-24-15)14(18)23/h1-4,10-11,15,20,22H,5-6H2,(H2,18,23)/t10-,11+,15+/m0/s1 KXBPCKCPCXURQL-FIXISWKDSA-N Oc1cc2ccc(cc2nc1C1=N[C@H](CS1)[C@@H]1N[C@@H](CS1)C(=N)O)Cl NPC112674 n.a. UNPD72799 C19H28O9 400.1733325 -1.6328 2.56 -0.333 6 4 127.07 9 2 28 0 InChI=1S/C19H28O9/c1-4-26-18-15(22)14(10-21)27-19(16(18)23)28-17-12(24-2)8-11(6-5-7-20)9-13(17)25-3/h5-6,8-9,14-16,18-23H,4,7,10H2,1-3H3/b6-5+/t14-,15-,16-,18+,19+/m1/s1 ZQRRKBGCYMUFFE-YJWMFZRXSA-N CCO[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)Oc1c(OC)cc(cc1OC)/C=C/CO NPC112688 n.a. (E)-3-[4-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoic acid 15071014 UNPD135483 C26H26O11 514.1475117 -1.4368 3.11 3.366 9 4 169.05 11 3 37 1 InChI=1S/C26H26O11/c1-15(27)35-25-24(33)23(32)20(14-34-22(31)13-7-16-2-8-18(28)9-3-16)37-26(25)36-19-10-4-17(5-11-19)6-12-21(29)30/h2-13,20,23-26,28,32-33H,14H2,1H3,(H,29,30)/b12-6+,13-7+/t20-,23-,24+,25-,26-/m1/s1 LDYQNDDGKTWQSU-QVZULLTRSA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C NPC112692 n.a. (5S)-5-[(1S,2Z,4E)-1-hydroxyhexa-2,4-dienyl]oxolan-2-one 10631273 UNPD162391 C10H14O3 182.0942943 0.4697 2.23 1.483 3 1 46.53 3 1 13 0 InChI=1S/C10H14O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h2-5,8-9,11H,6-7H2,1H3/b3-2+,5-4-/t8-,9-/m0/s1 TUUOKFDGTUYGAJ-LQPXZVPDSA-N C/C=C/C=C\[C@@H]([C@@H]1CCC(=O)O1)O NPC112697 n.a. 583166 C15H22 202.1721507 2.8035 3.11 6.297 0 0 0 0 3 15 1 InChI=1S/C15H22/c1-13(2)7-5-8-15-9-6-11(10-12(13)15)14(15,3)4/h5,8,10-11H,6-7,9H2,1-4H3 MRBZASPFZDNMCA-UHFFFAOYSA-N CC1(C)CC=CC23C1=CC(C3(C)C)CC2 NPC112704 n.a. (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 10177048 ZINC000004095885 C17H20O9 368.1107322 -1.7877 2.34 -0.786 7 5 153.75 6 2 26 0 InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,12-,15?,17?/m1/s1 VTMFDSJJVNQXLT-XQCMRRNBSA-N COc1cc(/C=C/C(=O)OC2[C@H](O)CC(C[C@H]2O)(O)C(=O)O)ccc1O NPC112707 n.a. MOL004960 C32H48O6 528.3450893 1.4891 4.32 5.4 6 2 100.9 3 5 38 1 InChI=1S/C32H48O6/c1-18(33)38-24-17-28(4,26(36)37)16-20-19-15-21(34)25-30(6)11-10-23(35)27(2,3)22(30)9-12-32(25,8)31(19,7)14-13-29(20,24)5/h15,20,22-25,35H,9-14,16-17H2,1-8H3,(H,36,37)/t20-,22-,23-,24-,25-,28-,29-,30-,31-,32-/m1/s1 VVMZSXAUZNQUQA-UQENKSBZSA-N CC(=O)O[C@@H]1C[C@@](C)(C[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)C)C(=O)O NPC112709 n.a. ZINC000095909989 C20H18O7 370.1052529 -0.0981 2.89 1.56 5 1 83.45 3 5 27 0 InChI=1S/C20H18O7/c21-19-13(5-11-1-3-15-17(7-11)25-9-23-15)14(20(22)27-19)6-12-2-4-16-18(8-12)26-10-24-16/h1-5,7-8,14,16,18,20,22H,6,9-10H2/b13-5-/t14-,16-,18+,20-/m1/s1 IHMAMRUMPOORBY-VGDKLIQFSA-N O[C@@H]1OC(=O)/C(=C\c2ccc3c(c2)OCO3)/[C@H]1CC1=C[C@H]2[C@@H](C=C1)OCO2 NPC112726 n.a. (1S,4R)-7,7-dimethyl-3-methylidenebicyclo[2.2.1]heptane 10887972 MOL004714 C10H16 136.1252005 1.8215 2.56 4.222 0 0 0 0 2 10 0 InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 XCPQUQHBVVXMRQ-DTWKUNHWSA-N C=C1C[C@H]2C([C@@H]1CC2)(C)C NPC112731 n.a. UNPD3190 C15H16O4 260.104859 0.6127 2.67 1.71 3 0 51.97 1 4 19 0 InChI=1S/C15H16O4/c1-9-5-3-7-14(2)11(10-6-4-8-17-10)18-13(16)12-15(9,14)19-12/h4-6,8,11-12H,3,7H2,1-2H3/t11-,12+,14-,15+/m0/s1 DJLHZMCSQANWQQ-MYZSUADSSA-N O=C1O[C@@H](c2ccco2)[C@]2([C@]3([C@@H]1O3)C(=CCC2)C)C NPC112734 n.a. 5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol 94060 28649 C10H18O 154.1357652 2.0177 2.45 2.198 1 1 20.23 4 0 11 0 InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3 CZVXBFUKBZRMKR-UHFFFAOYSA-N OCC(C(=C)C)CC=C(C)C NPC112742 n.a. MOL012835 C15H13Cl 228.0705781 3.4917 3 3.75 0 0 0 2 3 16 0 InChI=1S/C15H13Cl/c16-15-8-7-14(10-15)13-6-5-12(9-13)11-3-1-2-4-11/h1-3,5-8H,4,9-10H2 FELQLBZHTLFDFP-UHFFFAOYSA-N ClC1=CC=C(C1)C1=CC=C(C1)C1=CC=CC1 NPC112744 n.a. methyl (1R,3R,4S)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate 10768548 13293 C26H26O12 530.1424263 -2.1355 3 1.406 8 6 200.28 10 3 38 1 InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20?,21-,24+,26-/m1/s1 PKJBSZTYNDRXEQ-SJUYSUFMSA-N COC(=O)[C@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)[C@H](C(C1)O)OC(=O)/C=C/c1ccc(c(c1)O)O NPC112746 n.a. 11603911 ZINC000035919093 12629 C23H36O6 408.2511889 0.1739 3.33 3.869 6 0 71.06 3 4 29 0 InChI=1S/C23H36O6/c1-15(24)28-21(5)17(25)12-16-19(2,3)8-7-9-20(16,4)23(21)11-10-22(29-23)13-18(26-6)27-14-22/h16,18H,7-14H2,1-6H3/t16-,18-,20-,21-,22-,23-/m0/s1 GDSNRTJTRDXNIY-QXFPIHOVSA-N CO[C@H]1OC[C@@]2(C1)CC[C@]1(O2)[C@@]2(C)CCCC([C@@H]2CC(=O)[C@]1(C)OC(=O)C)(C)C NPC112748 n.a. UNPD175552 C7H14O6 194.0790382 -2.6557 1.57 -1.797 6 5 110.38 1 1 13 0 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m0/s1 DSCFFEYYQKSRSV-ABXOWTNVSA-N CO[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@@H]1O)O)O NPC112776 n.a. 102003563 UNPD109716 C40H58N4O10 754.4152941 -2.7099 4.32 3.399 14 5 223.22 19 6 54 2 InChI=1S/C40H58N4O10/c1-23(45)52-34-33(24-12-15-31(47)51-22-24)39(3)19-17-27-28(40(39)35(34)54-40)14-13-25-21-26(16-18-38(25,27)2)53-32(48)11-7-5-4-6-10-30(46)44-29(36(49)50)9-8-20-43-37(41)42/h12,15,22,25-29,33-35H,4-11,13-14,16-21H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t25-,26+,27+,28-,29+,33+,34-,35-,38+,39-,40-/m1/s1 VBCVEPKUYJXQNV-IPAVRDLMSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCCCCCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O NPC112778 n.a. UNPD14420 C27H44O12 560.2832768 -3.2612 3.11 -0.613 12 8 198.76 9 4 39 2 InChI=1S/C27H44O12/c1-12-3-5-16-14(11-37-27-25(35)23(33)21(31)19(9-29)39-27)4-6-15(17(16)7-12)13(2)10-36-26-24(34)22(32)20(30)18(8-28)38-26/h7,13,15,17-35H,3-6,8-11H2,1-2H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 JCWYVABPFPHHAN-YZYDBPSCSA-N OC[C@H]1O[C@@H](OC[C@H]([C@@H]2CCC(=C3[C@H]2C=C(C)CC3)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC112779 n.a. 91746192 C34H47NO11 645.3149113 -2.8287 3.88 -0.164 12 3 153.45 11 7 46 2 InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26?,27+,28?,29+,31+,32?,33+,34-/m1/s1 XFSBVAOIAHNAPC-CEWJUYEGSA-N COC[C@@]12CN(CC)C3[C@]4(C2[C@@H](OC)[C@@H]3[C@@]2(C3C4CC(C3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC NPC11278 n.a. (E)-dec-3-en-5-one 5367760 C10H18O 154.1357652 -0.9173 2.45 3.422 1 0 17.07 6 0 11 0 InChI=1S/C10H18O/c1-3-5-7-9-10(11)8-6-4-2/h6,8H,3-5,7,9H2,1-2H3/b8-6+ IWQQYVVAYYANSF-SOFGYWHQSA-N CCCCCC(=O)/C=C/CC NPC112785 n.a. 3-[4-acetyloxy-3-[(2R)-1-acetyloxy-3-(4-acetyloxy-3-methoxyphenyl)propan-2-yl]-5-methoxyphenyl]propyl acetate 101932603 UNPD122027 C28H34O10 530.2151973 -0.6157 3.44 4.483 6 0 123.66 17 2 38 1 InChI=1S/C28H34O10/c1-17(29)35-11-7-8-21-13-24(28(38-20(4)32)27(15-21)34-6)23(16-36-18(2)30)12-22-9-10-25(37-19(3)31)26(14-22)33-5/h9-10,13-15,23H,7-8,11-12,16H2,1-6H3/t23-/m0/s1 VEVLLNLDPPPYEG-QHCPKHFHSA-N COc1cc(CCCOC(=O)C)cc(c1OC(=O)C)[C@@H](Cc1ccc(c(c1)OC)OC(=O)C)COC(=O)C NPC112797 n.a. UNPD71517 C20H35BrO2 386.1820425 2.7525 3.33 5.131 2 2 40.46 4 2 23 1 InChI=1S/C20H35BrO2/c1-7-18(4,22)11-8-15-19(5)12-10-16(21)17(2,3)14(19)9-13-20(15,6)23/h7,14-16,22-23H,1,8-13H2,2-6H3/t14-,15-,16-,18+,19-,20-/m1/s1 ZOMPGFXUEOKUFB-BAIJGVNGSA-N C=C[C@@](CC[C@H]1[C@](C)(O)CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)Br)(O)C NPC112806 n.a. 2-ethyl-3,5-dimethylpyrazine 26334 UNPD96049 C8H12N2 136.1000484 0.6423 2.12 1.853 2 0 25.78 1 1 10 0 InChI=1S/C8H12N2/c1-4-8-7(3)10-6(2)5-9-8/h5H,4H2,1-3H3 JZBCTZLGKSYRSF-UHFFFAOYSA-N CCc1ncc(nc1C)C NPC112808 n.a. ZINC000095910232 C10H16O3 184.1099444 0.9035 2.23 1.726 3 2 57.53 1 1 13 0 InChI=1S/C10H16O3/c1-6-8(9(12)13)4-7(11)5-10(6,2)3/h4,6-7,11H,5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1 KPVFSIYUPVBNMT-RQJHMYQMSA-N O[C@H]1C=C(C(=O)O)[C@H](C(C1)(C)C)C NPC112832 n.a. (E)-1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one 6254251 ZINC000004252560 16685 C17H16O5 300.0997736 -0.9269 2.78 4.323 1 2 75.99 5 2 22 0 InChI=1S/C17H16O5/c1-21-14-10-13(19)15(16(20)17(14)22-2)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3/b9-8+ KVDNSLPRNTZIKF-CMDGGOBGSA-N COc1cc(O)c(c(c1OC)O)C(=O)/C=C/c1ccccc1 NPC112834 n.a. butyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate 12135130 ZINC000034084216 2789 C20H26O9 410.1576824 -2.5606 2.67 1.224 7 5 153.75 9 2 29 0 InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/b7-5+/t15-,16-,18-,20+/m1/s1 VNLREARKISTOAD-SNQQTVKYSA-N CCCCOC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O NPC112845 n.a. ZINC000031719784 C20H25NO4 343.1783583 -0.4459 3.11 1.554 3 0 43.46 3 5 25 0 InChI=1S/C20H25NO4/c1-22-14-6-7-20-18(25-20)12-21-8-4-5-13-9-16(23-2)17(24-3)10-15(13)19(20,21)11-14/h6-7,9-10,14,18H,4-5,8,11-12H2,1-3H3/t14-,18-,19+,20-/m0/s1 JCKPCZAYDZJZIL-GAZPGATBSA-N CO[C@H]1C=C[C@]23[C@]4(C1)N(CCCc1c4cc(OC)c(c1)OC)C[C@@H]3O2 NPC11286 n.a. 4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydronaphthalen-1-one 5320047 15326 C15H24O 220.1827154 1.31 3 4.028 1 0 17.07 1 2 16 0 InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12H,5-9H2,1-4H3 LRSNSCWFOBGPBP-UHFFFAOYSA-N CC(C1CCC2(C(=C(C)CCC2)C1=O)C)C NPC112860 n.a. UNPD172404 C54H92O22 1092.608025 -4.0746 4.98 4.118 22 14 357.06 16 8 76 3 InChI=1S/C54H92O22/c1-24(2)10-9-16-54(68,23-69-46-41(65)39(63)35(59)28(20-55)71-46)27-13-18-52(7)26(27)11-12-32-51(6)17-15-33(50(4,5)31(51)14-19-53(32,52)8)74-49-45(76-47-42(66)38(62)34(58)25(3)70-47)44(37(61)30(22-57)73-49)75-48-43(67)40(64)36(60)29(21-56)72-48/h10,25-49,55-68H,9,11-23H2,1-8H3/t25-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46-,47+,48+,49-,51+,52+,53+,54+/m0/s1 LBDNGHJEJCVDEG-DZAULUGGSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@H]3[C@@]2(C)CC[C@H]3[C@](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O NPC112866 n.a. (4R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylic acid 49867939 23101 C30H48O3 456.3603454 2.535 4.43 9.359 3 2 57.53 1 5 33 1 InChI=1S/C30H48O3/c1-26(2)16-19-18(20(17-26)25(32)33)10-14-29(6)21(19)8-9-23-28(5)13-12-24(31)27(3,4)22(28)11-15-30(23,29)7/h8,18-20,22-24,31H,9-17H2,1-7H3,(H,32,33)/t18?,19-,20-,22+,23-,24+,28+,29-,30-/m1/s1 AOWMBRPPHGNFDX-HPPBOAITSA-N OC(=O)[C@@H]1CC(C)(C)C[C@@H]2C1CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C NPC112885 n.a. N-[2-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]ethyl]-N-methylformamide 5317376 ZINC000013408624 7898 C21H18N2O5 378.1215717 -0.9396 3 2.312 3 0 70.12 5 5 28 0 InChI=1S/C21H18N2O5/c1-23(10-24)5-4-14-7-19-20(27-11-26-19)8-15(14)17-6-13-2-3-18-21(28-12-25-18)16(13)9-22-17/h2-3,6-10H,4-5,11-12H2,1H3 JXCSTESBYFFJSF-UHFFFAOYSA-N O=CN(CCc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1)C NPC112889 n.a. [(1S)-5-amino-1-carboxypentyl]azanium 24848423 C6H14N2O2 147.1133527 -3.4431 1.68 -2.415 3 3 90.96 5 0 10 0 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 KDXKERNSBIXSRK-YFKPBYRVSA-O [NH3+]CCCC[C@@H](C(=O)O)N NPC112941 n.a. (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 439186 C12H22O11 342.1162115 -4.2603 1.57 -3.663 11 8 189.53 4 2 23 2 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 GUBGYTABKSRVRQ-PICCSMPSSA-N OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC112945 n.a. 3,7,11-trimethyldodeca-2,6,10-trien-1-ol 3327 UNPD222391 C15H26O 222.1983655 3.5719 3 4.346 1 1 20.23 7 0 16 0 InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3 CRDAMVZIKSXKFV-UHFFFAOYSA-N OCC=C(CCC=C(CCC=C(C)C)C)C NPC112959 n.a. (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 10883321 ZINC000031155173 C16H24O10 376.136947 -3.7291 2.12 -2.083 8 7 169.3 7 2 26 1 InChI=1S/C16H24O10/c1-24-10-4-7(2-3-8(10)18)12(20)9(19)6-25-16-15(23)14(22)13(21)11(5-17)26-16/h2-4,9,11-23H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,16-/m1/s1 JUYHDXTVLYGGTJ-BRERNLBNSA-N OC[C@H]1O[C@@H](OC[C@H]([C@@H](c2ccc(c(c2)OC)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC112971 n.a. ZINC000070450921 C37H60O6 600.4389896 -3.8299 4.87 10.437 6 3 104.06 17 4 43 2 InChI=1S/C37H60O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(39)43-34-26(3)23-36-22-25(2)20-29-31(35(29,4)5)28(33(36)41)21-27(24-38)32(40)37(34,36)42/h21,23,25,28-29,31-32,34,38,40,42H,6-20,22,24H2,1-5H3/t25-,28+,29-,31+,32-,34+,36-,37+/m1/s1 HCSGMOVKYISDCD-QUDGWENSSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H](C2)C)C1(C)C)CO)C NPC112986 n.a. (2S,3R,4S,5S,6R)-2-(3,4-dihydroxynaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol 5322082 ZINC000033834078 21795 C16H18O8 338.1001675 -3.1278 2.34 0.682 5 6 139.84 3 3 24 1 InChI=1S/C16H18O8/c17-6-11-13(20)14(21)15(22)16(24-11)23-10-5-9(18)12(19)8-4-2-1-3-7(8)10/h1-5,11,13-22H,6H2/t11-,13-,14+,15-,16-/m1/s1 BTMJYJDRRKXOHZ-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c3c2cccc3)O)[C@@H]([C@H]([C@@H]1O)O)O NPC11301 n.a. UNPD182649 C59H100O27 1240.645198 -5.6889 4.98 0.95 27 17 436.21 18 9 86 3 InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81-54)85-52-45(74)41(70)37(66)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-,49+,50-,51+,52-,53-,54-,56+,57+,58-,59+/m1/s1 QUNSGRLNZDSQJC-YSESGOQSSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@]([C@@H]3CC[C@@]4([C@H]3[C@@H](O)C[C@@H]3[C@]4(C)CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)O)O)C)(CCC=C(C)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O NPC113033 n.a. UNPD119180 C30H50O 426.3861662 2.9071 4.65 12.515 1 0 17.07 1 5 31 1 InChI=1S/C30H50O/c1-19(2)21-9-11-24-27(21,5)15-17-30(8)25-13-14-26(4)20(3)22(31)10-12-23(26)28(25,6)16-18-29(24,30)7/h19-21,23-25H,9-18H2,1-8H3/t20-,21+,23-,24+,25-,26+,27+,28-,29-,30+/m0/s1 TWHJFXMQVDTKEL-WTPDJVKMSA-N CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@@H]1CC[C@]1([C@@H]2CCC(=O)[C@@H]1C)C)C)C)C NPC113040 n.a. UNPD39431 C22H18O5 362.1154237 -1.5717 3.33 3.777 1 3 86.99 3 4 27 0 InChI=1S/C22H18O5/c1-27-19-11-18(25)21(22(26)12-2-5-14(23)6-3-12)17-8-4-13-10-15(24)7-9-16(13)20(17)19/h2-3,5-7,9-11,23-25H,4,8H2,1H3 JJDDGXAZWOHMGF-UHFFFAOYSA-N COc1cc(O)c(c2c1c1ccc(cc1CC2)O)C(=O)c1ccc(cc1)O NPC113046 n.a. (3S)-3-methylnonane 12859936 ZINC000002167292 C10H22 142.1721507 -0.9484 2.56 5.969 0 0 0 6 0 10 1 InChI=1S/C10H22/c1-4-6-7-8-9-10(3)5-2/h10H,4-9H2,1-3H3/t10-/m0/s1 PLZDDPSCZHRBOY-JTQLQIEISA-N CCCCCC[C@H](CC)C NPC113050 n.a. UNPD227015 C11H16O5 228.0997736 0.5605 2.12 -0.034 5 2 83.83 3 1 16 0 InChI=1S/C11H16O5/c1-6(4-8(12)10(14)15)7-5-9(13)16-11(7,2)3/h4,7-8,12H,5H2,1-3H3,(H,14,15)/t7-,8+/m1/s1 XQALVQCXPIUNIE-SFYZADRCSA-N O=C1C[C@@H](C(O1)(C)C)C(=C[C@@H](C(=O)O)O)C NPC113079 n.a. 2-[(1S,4R)-4-hydroperoxy-4-methylcyclohex-2-en-1-yl]propan-2-yl acetate 10889657 ZINC000086035379 C12H20O4 228.1361591 1.2966 2.34 1.806 4 1 55.76 4 1 16 0 InChI=1S/C12H20O4/c1-9(13)15-11(2,3)10-5-7-12(4,16-14)8-6-10/h5,7,10,14H,6,8H2,1-4H3/t10-,12+/m1/s1 VIUQTXYGNHOJBD-PWSUYJOCSA-N OO[C@]1(C)CC[C@@H](C=C1)C(OC(=O)C)(C)C NPC113086 n.a. (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(2R,6aR,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-2-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 6325527 31433 C42H62O15 806.4088713 -0.2041 4.43 6.28 15 8 249.97 7 7 57 3 InChI=1S/C42H62O15/c1-37(2)16-19(54-35-31(27(46)26(45)30(56-35)33(50)51)57-34-28(47)24(43)25(44)29(55-34)32(48)49)17-40(5)22(37)10-11-42(7)23(40)9-8-20-21-18-39(4,36(52)53)13-12-38(21,3)14-15-41(20,42)6/h8-9,19,22-31,34-35,43-47H,10-18H2,1-7H3,(H,48,49)(H,50,51)(H,52,53)/t19-,22?,23?,24+,25+,26+,27+,28-,29+,30+,31-,34+,35-,38-,39+,40+,41?,42-/m1/s1 NVPPTQRKNPFNKS-HMZVGEFBSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]2CC(C)(C)C3[C@@](C2)(C)C2C=CC4=C5C[C@](C)(CC[C@@]5(CCC4([C@@]2(CC3)C)C)C)C(=O)O)O[C@@H]([C@H]1O)C(=O)O NPC11310 n.a. 3-methoxy-2-phenyl-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[2,3-h]chromen-4-one 44258691 17697 C24H22O10 470.1212969 -3.2568 3 2.897 7 4 148.05 5 5 34 0 InChI=1S/C24H22O10/c1-30-23-16(26)13-9-14(32-24-19(29)18(28)17(27)15(10-25)33-24)22-12(7-8-31-22)21(13)34-20(23)11-5-3-2-4-6-11/h2-9,15,17-19,24-25,27-29H,10H2,1H3/t15?,17-,18+,19?,24-/m1/s1 ADILGNQVWRXLRO-QJSLQCFLSA-N OCC1O[C@@H](Oc2cc3c(=O)c(OC)c(oc3c3c2occ3)c2ccccc2)C([C@H]([C@@H]1O)O)O NPC113101 n.a. (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one 5984 UNPD28362 33349 C6H12O6 180.0633881 -3.0134 1.46 -3.839 6 5 118.22 5 0 12 0 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 BJHIKXHVCXFQLS-UYFOZJQFSA-N OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O NPC113104 n.a. [(1S,2S)-2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (Z)-2-methylbut-2-enoate 51666243 ZINC000033832094 C20H24O7 376.1522031 1.0535 2.89 2.301 5 2 102.29 7 2 27 0 InChI=1S/C20H24O7/c1-6-11(2)19(23)27-17(18(22)20(3,4)24)13-9-12-7-8-16(21)26-14(12)10-15(13)25-5/h6-10,17-18,22,24H,1-5H3/b11-6-/t17-,18-/m0/s1 BAHUBXAYVOCLNA-MKWBBVNXSA-N C/C=C(\C(=O)O[C@H]([C@@H](C(O)(C)C)O)c1cc2ccc(=O)oc2cc1OC)/C NPC11311 n.a. (2S)-2-aminopentanamide 447593 15805 C5H12N2O 116.094963 -1.5133 1.68 0.675 3 3 70.1 3 0 8 0 InChI=1S/C5H12N2O/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1 UZRUKLJLGXLGDM-BYPYZUCNSA-N CCC[C@@H](C(=N)O)N NPC113115 n.a. 4-[[(1R)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol 96982339 MOL008642 C17H19NO2 269.1415788 -0.6533 3 3.199 1 2 41.49 3 3 20 0 InChI=1S/C17H19NO2/c1-20-15-7-4-13-8-9-18-17(16(13)11-15)10-12-2-5-14(19)6-3-12/h2-7,11,17-19H,8-10H2,1H3/t17-/m1/s1 NPMIMLBNQALSEX-QGZVFWFLSA-N COc1ccc2c(c1)[C@H](NCC2)Cc1ccc(cc1)O NPC113122 n.a. (Z)-3-(4-methoxyphenyl)prop-2-enoic acid 1550936 UNPD131544 C10H10O3 178.0629942 0.0695 2.23 2.405 2 1 46.53 3 1 13 0 InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4- AFDXODALSZRGIH-DAXSKMNVSA-N COc1ccc(cc1)/C=C\C(=O)O NPC113152 n.a. MOL008213 C21H32O5 364.2249741 0.2736 3.22 3.21 5 2 75.99 5 3 26 0 InChI=1S/C21H32O5/c1-13-5-6-17-20(2,9-7-18(23)21(17,3)12-22)15(13)11-16(25-4)14-8-10-26-19(14)24/h8,15-18,22-23H,1,5-7,9-12H2,2-4H3/t15-,16+,17-,18-,20+,21+/m1/s1 SJKRRZPXYGTAGA-KBAFEORJSA-N CO[C@H](C1=CCOC1=O)C[C@@H]1C(=C)CC[C@@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O NPC113171 n.a. 10-hydroxy-2,4a,6a,8a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,6a,6b,7,8,13,14,14b-dodecahydropicene-2-carboxylic acid 197388 31241 C29H42O4 454.3083098 2.3813 4.21 8.809 4 2 74.6 1 5 33 1 InChI=1S/C29H42O4/c1-17-23(31)21(30)15-20-18-7-10-29(6)22-16-26(3,24(32)33)12-11-25(22,2)13-14-28(29,5)19(18)8-9-27(17,20)4/h15,18-19,22,31H,7-14,16H2,1-6H3,(H,32,33) GWXSHQWMMUKHDX-UHFFFAOYSA-N O=C1C=C2C3CCC4(C(C3CCC2(C(=C1O)C)C)(C)CCC1(C4CC(C)(CC1)C(=O)O)C)C NPC113184 n.a. 5317152 7178 C14H20O2 220.1463299 0.8575 2.78 1.902 2 0 29.6 1 3 16 0 InChI=1S/C14H20O2/c1-9(2)11-4-5-12(15)13-7-6-10(3)14(13,8-11)16-13/h10-11H,1,4-8H2,2-3H3 PVZOTDQMEIOVQO-UHFFFAOYSA-N CC(=C)C1CCC(=O)C23C(C1)(O2)C(C)CC3 NPC113190 n.a. UNPD107736 C21H36O3 336.266445 1.8401 3.44 6.247 3 1 46.53 6 2 24 1 InChI=1S/C21H36O3/c1-15(14-18(22)24-6)8-9-17-20(4)12-7-11-19(2,3)16(20)10-13-21(17,5)23/h10,13,15-17,23H,7-9,11-12,14H2,1-6H3/t15-,16-,17-,20+,21-/m1/s1 QKIXPDCJWBLNDB-NXWJKSKQSA-N COC(=O)C[C@@H](CC[C@H]1[C@](C)(O)C=C[C@H]2[C@]1(C)CCCC2(C)C)C NPC113203 n.a. (2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanal 94270 UNPD136447 C6H12O5 164.0684735 -2.2906 1.57 -2.193 5 4 97.99 4 0 11 0 InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1 PNNNRSAQSRJVSB-DPYQTVNSSA-N O=C[C@@H]([C@H]([C@H]([C@H](O)C)O)O)O NPC113212 n.a. cyclohexane-1,2,3,4,5,6-hexol 892 38187 C6H12O6 180.0633881 -3.0642 1.46 -1.458 6 6 121.38 0 1 12 1 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N OC1C(O)C(O)C(C(C1O)O)O NPC113219 n.a. 1-[(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-yl]-2-hydroxyethanone 45358128 8275 C17H24O10 388.136947 -3.8583 2.23 -2.95 10 6 166.14 6 3 27 1 InChI=1S/C17H24O10/c18-3-7-1-2-8-9(10(21)4-19)6-25-16(12(7)8)27-17-15(24)14(23)13(22)11(5-20)26-17/h1,6,8,11-20,22-24H,2-5H2/t8-,11-,12-,13-,14+,15-,16+,17?/m1/s1 KXEWLJDTPOIUSH-AURGCDHCSA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)CO)OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC113234 n.a. [(1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl] formate 21580511 UNPD36321 3784 C30H48O3 456.3603454 1.9055 4.43 8.748 3 1 46.53 2 5 33 1 InChI=1S/C30H48O3/c1-19-10-15-30(33-18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,18-20,22-25,32H,9-17H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30+/m1/s1 PVFLFWDDTSZLLR-KHSPZFQYSA-N O=CO[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C NPC113239 n.a. methyl (4Z,8E)-trideca-4,8,12-trienoate 5322113 ZINC000033834096 32148 C14H22O2 222.1619799 2.9671 2.78 4.786 2 0 26.3 10 0 16 0 InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3,6-7,10-11H,1,4-5,8-9,12-13H2,2H3/b7-6+,11-10- CBXFSJPKRGHKGL-WFKFFMJQSA-N C=CCC/C=C/CC/C=C\CCC(=O)OC NPC113243 n.a. 2-[(1S,8S)-1,8-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl]propan-2-ol 5318906 12371 C15H26O 222.1983655 1.065 3 4.582 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-10-6-5-7-12-8-9-13(15(3,4)16)11(2)14(10)12/h7,10-11,13-14,16H,5-6,8-9H2,1-4H3/t10-,11+,13?,14?/m0/s1 YEDSHUOBTRDKLW-YWBBTBBSSA-N C[C@H]1CCC=C2C1[C@H](C)C(CC2)C(O)(C)C NPC113262 n.a. UNPD156448 C94H148O43 1964.939433 -6.2311 7.07 0.113 43 22 662.41 34 13 137 3 InChI=1S/C94H148O43/c1-15-89(10,118)25-17-19-40(3)76(115)132-75-72(131-77(116)43(33-95)20-18-26-90(11,119)16-2)56(101)41(4)126-84(75)125-39-51-61(106)63(108)74(136-81-68(113)64(109)70(42(5)127-81)133-80-69(114)71(49(99)37-122-80)134-78-65(110)57(102)46(96)34-120-78)85(129-51)137-86(117)94-30-29-87(6,7)31-45(94)44-21-22-53-91(12)27-24-55(88(8,9)52(91)23-28-92(53,13)93(44,14)32-54(94)100)130-82-67(112)62(107)60(105)50(128-82)38-124-83-73(59(104)48(98)36-123-83)135-79-66(111)58(103)47(97)35-121-79/h15-16,19-21,41-42,45-75,78-85,95-114,118-119H,1-2,17-18,22-39H2,3-14H3/b40-19+,43-20+/t41-,42-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,59+,60-,61-,62+,63+,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75-,78+,79+,80+,81+,82+,83+,84-,85+,89+,90+,91+,92-,93+,94-/m0/s1 SPFLAGMYUISNQO-YVSQCEKWSA-N OC/C(=C\CC[C@@](C=C)(O)C)/C(=O)O[C@H]1[C@H](OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)[C@@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CCC(C[C@H]4C4=CC[C@@H]5[C@]([C@@]4(C[C@@H]3O)C)(C)CC[C@@H]3[C@@]5(C)CC[C@@H](C3(C)C)O[C@H]3O[C@@H](CO[C@H]4OC[C@@H]([C@H]([C@@H]4O[C@H]4OC[C@@H]([C@H]([C@@H]4O)O)O)O)O)[C@@H]([C@H]([C@@H]3O)O)O)(C)C)[C@H]([C@@H]([C@H]2O)O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)O)O[C@H]([C@@H]1O)C NPC113263 n.a. 4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one 519465 5679 C10H16O2 168.1150298 0.2477 2.34 2.412 2 0 26.3 0 2 12 0 InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3 LSRNBGXEEKNZHN-UHFFFAOYSA-N CC1COC(=O)C2C1CCC2C NPC113272 n.a. 24721223 C20H30O4 334.2144094 0.3524 3.22 2.389 4 3 77.76 0 3 24 0 InChI=1S/C20H30O4/c1-10-6-7-13-14(19(13,4)5)8-11(2)18(23)20(24)9-12(3)17(22)15(20)16(10)21/h8,12-17,21-22,24H,1,6-7,9H2,2-5H3/b11-8+/t12-,13-,14-,15-,16-,17-,20+/m0/s1 SDBITTRHSROXCY-XESRLCDHSA-N C=C1CC[C@H]2[C@@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]([C@H]1O)[C@@H](O)[C@H](C2)C)O)\C NPC113278 n.a. (4Z)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dien-1-ol 5352147 C15H26O 222.1983655 3.2499 3 4.02 1 1 20.23 7 0 16 0 InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9- JTSPVWIYQLSMER-ZROIWOOFSA-N OCC(C(=C)C)C/C=C(\CCC=C(C)C)/C NPC113286 n.a. 3,7,11-trimethyldodeca-2,4,6,10-tetraenal 549769 C15H22O 218.1670653 3.8713 3 4.481 1 0 17.07 6 0 16 0 InChI=1S/C15H22O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h6-7,9-12H,5,8H2,1-4H3 XXDVGEYVTWJVBB-UHFFFAOYSA-N O=CC=C(C=CC=C(CCC=C(C)C)C)C NPC113294 n.a. 4-[(2S)-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-1,3-diazepan-2-one 10546979 1541 C20H20N2O5 368.1372217 -2.2676 2.89 2.545 4 4 111.38 2 4 27 0 InChI=1S/C20H20N2O5/c23-13-10-16-18(14(24)9-15(27-16)11-5-2-1-3-6-11)19(25)17(13)12-7-4-8-21-20(26)22-12/h1-3,5-6,10,12,15,23,25H,4,7-9H2,(H2,21,22,26)/t12?,15-/m0/s1 NBILMSHCIXKQRW-CVRLYYSRSA-N OC1=NCCCC(N1)c1c(O)cc2c(c1O)C(=O)C[C@H](O2)c1ccccc1 NPC113312 n.a. 5315791 ZINC000033830127 3427 C21H32O4 348.2300595 0.0598 3.33 4.249 4 1 55.76 2 5 25 0 InChI=1S/C21H32O4/c1-17-7-4-8-18(2,16(22)24-3)14(17)5-9-19-11-20(23)13-25-21(20,12-19)10-6-15(17)19/h14-15,23H,4-13H2,1-3H3/t14-,15-,17+,18+,19+,20+,21-/m0/s1 TYSAUBJSWFSOCQ-NHUPTLIOSA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@]2(C1)[C@](C3)(O)CO2)C NPC113361 n.a. UNPD3561 C42H68O13 780.4659922 -1.364 4.65 6.407 13 8 215.83 7 7 55 3 InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-35-33(31(48)29(46)24(20-44)53-35)55-34-32(49)30(47)28(45)23(19-43)52-34/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)/t22-,23+,24-,25-,26-,27+,28-,29+,30-,31+,32+,33+,34-,35+,39-,40+,41+,42+/m1/s1 LEQCLUFJRGKLOA-WHGMAZNNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@]2([C@@H]3CC=C3[C@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O NPC113362 n.a. 1,2,8-trimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole 5319783 31680 C14H18N2 214.1469986 0.6052 2.78 2.786 2 1 19.03 0 3 16 0 InChI=1S/C14H18N2/c1-9-5-4-6-11-12-7-8-16(3)10(2)14(12)15-13(9)11/h4-6,10,15H,7-8H2,1-3H3 AOHJIOAWGLUAQU-UHFFFAOYSA-N CN1CCc2c(C1C)[nH]c1c2cccc1C NPC113364 n.a. ZINC000014768164 C30H34O4 458.2457096 3.1802 4.32 7.225 1 1 55.76 5 4 34 1 InChI=1S/C30H34O4/c1-19(2)7-9-21-17-20(18-22-13-15-30(5,6)34-28(21)22)8-11-25(31)23-10-12-26-24(27(23)32)14-16-29(3,4)33-26/h7-8,10-13,15,17-18,32H,9,14,16H2,1-6H3/b11-8+ HVIDBSFBKXOQKK-DHZHZOJOSA-N CC(=CCc1cc(/C=C/C(=O)c2ccc3c(c2O)CCC(O3)(C)C)cc2c1OC(C)(C)C=C2)C NPC113366 n.a. UNPD107188 C56H42O12 906.2676268 -4.6811 6.3 9.22 0 9 209.76 8 11 68 2 InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51+,52-,54+,55-,56-/m0/s1 WZKKRZSJTLGPHH-DAMAJDEGSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)cc(cc2)/C=C/c1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O NPC113367 n.a. 3-[(2,3-dihydroxy-4-propan-2-ylphenyl)methyl]-6-propan-2-ylbenzene-1,2-diol 102510329 C19H24O4 316.1674592 -0.2392 3.11 4.502 0 4 80.92 4 2 23 0 InChI=1S/C19H24O4/c1-10(2)14-7-5-12(16(20)18(14)22)9-13-6-8-15(11(3)4)19(23)17(13)21/h5-8,10-11,20-23H,9H2,1-4H3 FFNJJDOZGFQMOU-UHFFFAOYSA-N CC(c1ccc(c(c1O)O)Cc1ccc(c(c1O)O)C(C)C)C NPC113374 n.a. (3S,3'R,3'aS,4aS,6'S,6aS,6bS,7'aR,9R,11R,11aS,11bR)-3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one 3083381 UNPD174452 C27H41NO4 443.3035588 -0.664 3.88 1.227 5 3 78.79 0 6 32 0 InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3/t13-,15+,16-,17-,18-,19+,21+,23+,24-,25-,26-,27-/m0/s1 NURPXYQPDMVKOY-RUKZUWONSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2[C@@H](O)C2=C(C)[C@]3(CC[C@@H]12)O[C@H]1[C@H]([C@H]3C)NC[C@H](C1)C)C NPC113389 n.a. [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate 5281526 UNPD1807 C20H28O3 316.2038448 2.6243 3.33 3.094 3 0 43.37 4 2 23 0 InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1 ISTBXSFGFOYLTM-NZEDGPFZSA-N C/C=C(\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C)/C NPC113391 n.a. 5-(hydroxymethyl)-2,7-dimethyl-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one 53462478 18110 C20H28O8 396.1784179 -1.3945 2.78 -0.209 8 5 136.68 6 3 28 0 InChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3 MTMPFCKKJBWSKK-UHFFFAOYSA-N OCC1OC(OCCc2c(CO)cc3c(c2C)C(=O)C(C3)C)C(C(C1O)O)O NPC1134 n.a. MOL007572 C31H41NO11 603.2679611 -2.2388 3.55 4.086 11 5 167.61 12 4 43 2 InChI=1S/C31H41NO11/c1-18-29(26(36)28(38)30(40-18)41-21-12-9-20(10-13-21)15-16-32(2)3)43-31-27(37)25(35)24(34)22(42-31)17-39-23(33)14-11-19-7-5-4-6-8-19/h4-14,18,22,24-31,34-38H,15-17H2,1-3H3/b14-11+/t18-,22-,24-,25-,26+,27+,28+,29-,30-,31-/m1/s1 MOHYERMMHWPATD-IHKPJRAESA-N CN(CCc1ccc(cc1)O[C@H]1O[C@H](C)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](COC(=O)/C=C/c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O)C NPC113404 n.a. cyclobutanol 76218 33601 C4H8O 72.05751488 -1.3747 1.79 0.402 1 1 20.23 0 1 5 0 InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2 KTHXBEHDVMTNOH-UHFFFAOYSA-N OC1CCC1 NPC113405 n.a. UNPD43427 C23H37NO 343.2875148 0.248 3.77 4.956 2 0 12.47 1 5 25 0 InChI=1S/C23H37NO/c1-15-19-7-8-21-18-6-5-16-13-17(24(3)4)9-11-22(16,2)20(18)10-12-23(19,21)14-25-15/h5,15,17-21H,6-14H2,1-4H3/t15-,17-,18-,19-,20+,21+,22+,23+/m1/s1 KZDQCMANBVVZQK-AAYQGVKESA-N CN([C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]24[C@H]3CC[C@@H]4[C@H](OC2)C)C1)C)C NPC113414 n.a. [(4S,5S)-5-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 42607808 C35H36O15 696.2054205 -4.2397 3.66 1.692 11 7 231.13 11 6 50 3 InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27?,29+,30-,31?,32+,33+,34-,35?/m0/s1 KDXWZGOCBQGWEB-QZWSAEFYSA-N OCC1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)C([C@H]([C@@H]1O)O)O[C@@H]1OCC([C@@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O NPC113416 n.a. UNPD222168 C23H24O11 476.1318616 -3.0507 2.78 0.62 7 6 175.37 6 4 34 1 InChI=1S/C23H24O11/c24-13-4-1-11(7-15(13)26)2-6-19(28)31-10-18-20(29)21(30)22-23(34-18)32-9-17(33-22)12-3-5-14(25)16(27)8-12/h1-8,17-18,20-27,29-30H,9-10H2/t17-,18+,20+,21-,22+,23+/m0/s1 PAPHRQZMDUSBBD-MZXGMOTRSA-N O=C(OC[C@H]1O[C@H]2OC[C@H](O[C@@H]2[C@H]([C@@H]1O)O)c1ccc(c(c1)O)O)C=Cc1ccc(c(c1)O)O NPC113434 n.a. ZINC000085873225 C16H26O5 298.1780239 1.0793 2.67 1.438 5 2 75.99 8 1 21 0 InChI=1S/C16H26O5/c1-11(2)14(21-19)9-10-16(3,18)13-7-5-12(6-8-13)15(17)20-4/h5,13-14,18-19H,1,6-10H2,2-4H3/t13-,14+,16+/m0/s1 MFNFQWNYANZKCQ-SQWLQELKSA-N OO[C@@H](C(=C)C)CC[C@]([C@@H]1CCC(=CC1)C(=O)OC)(O)C NPC113439 n.a. UNPD175184 C54H77N7O17S 1127.509665 -5.3316 4.65 4.257 23 9 371.77 19 5 79 3 InChI=1S/C54H77N7O17S/c1-8-30(3)44-54(72)78-32(5)45(59-47(65)38(24-19-33-15-20-36(62)21-16-33)55-50(68)42(76-7)29-77-79(73,74)75)51(69)57-40(27-35-17-22-37(63)23-18-35)48(66)56-39-25-26-43(64)61(52(39)70)46(31(4)9-2)53(71)60(6)41(49(67)58-44)28-34-13-11-10-12-14-34/h10-17,20-22,30-32,35,37-46,62-64H,8-9,18-19,23-29H2,1-7H3,(H,55,68)(H,56,66)(H,57,69)(H,58,67)(H,59,65)(H,73,74,75)/t30-,31-,32+,35-,37-,38+,39-,40-,41-,42+,43+,44-,45-,46-/m0/s1 DZGWKZQZDPEAAS-KDCNAGLISA-N CC[C@@H]([C@@H]1N=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@H](CC)C)N2[C@H](O)CC[C@@H](C2=O)N=C([C@@H](N=C([C@H]([C@H](OC1=O)C)N=C([C@H](N=C([C@@H](COS(=O)(=O)O)OC)O)CCc1ccc(cc1)O)O)O)C[C@@H]1CC[C@H](C=C1)O)O)C NPC113463 n.a. 4-[(4R)-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one 11706085 ZINC000070451029 29576 C24H40O11 504.2570621 -2.0654 2.89 -1.168 11 6 175.37 9 3 35 2 InChI=1S/C24H40O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h14,16-22,25,27-31H,5-11H2,1-4H3/t14-,16-,17-,18+,19-,20+,21-,22-,24-/m1/s1 OVWDRYCZWVUZQT-PUQDOQKCSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@@H]2CC(=C(C(C2)(C)C)CCC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC113472 n.a. [(E)-2-[(3S,4R,5S,7S)-7-hydroxy-5-methyl-5-(4-methylpent-3-enyl)-3-(2-oxopropyl)-3,4,6,7-tetrahydro-1H-2-benzofuran-4-yl]ethenyl] 3-methylbut-2-enoate 10645581 UNPD129659 C25H36O5 416.2562743 2.6664 3.66 3.59 5 1 72.83 9 2 30 0 InChI=1S/C25H36O5/c1-16(2)8-7-10-25(6)14-21(27)19-15-30-22(13-18(5)26)24(19)20(25)9-11-29-23(28)12-17(3)4/h8-9,11-12,20-22,27H,7,10,13-15H2,1-6H3/b11-9+/t20-,21-,22-,25-/m0/s1 DOUGJCUAIIVOOP-XFTRUYOKSA-N CC(=CCC[C@@]1(C)C[C@H](O)C2=C([C@@H]1/C=C/OC(=O)C=C(C)C)[C@@H](OC2)CC(=O)C)C NPC113478 n.a. ZINC000014638250 C9H14N2O3 198.1004423 -0.775 1.9 -1.12 5 3 86.47 4 1 14 0 InChI=1S/C9H14N2O3/c1-6-7(11-3-2-10-6)4-8(13)9(14)5-12/h2-3,8-9,12-14H,4-5H2,1H3/t8-,9-/m0/s1 KIUSNPVZHFRLAJ-IUCAKERBSA-N Cc1nccnc1C[C@@H]([C@H](CO)O)O NPC11348 n.a. ZINC000095910664 C14H18O6 282.1103383 -1.5933 2.34 0.398 4 2 85.22 5 2 20 0 InChI=1S/C14H18O6/c1-18-11-4-3-8(5-12(11)19-2)13-9(6-15)10(7-16)14(17)20-13/h3-5,9-10,13,15-16H,6-7H2,1-2H3/t9-,10-,13+/m1/s1 RLBJJNRBJCBSKL-BREBYQMCSA-N OC[C@@H]1[C@@H](CO)C(=O)O[C@H]1c1ccc(c(c1)OC)OC NPC113492 n.a. (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)hexadecan-3-one 14440530 ZINC000085800760 C23H38O4 378.2770097 -3.9833 3.55 6.301 2 2 66.76 16 1 27 2 InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-20(24)18-21(25)15-13-19-14-16-22(26)23(17-19)27-2/h14,16-17,20,24,26H,3-13,15,18H2,1-2H3/t20-/m0/s1 HQXJXOYLPWCMGL-FQEVSTJZSA-N CCCCCCCCCCC[C@@H](CC(=O)CCc1ccc(c(c1)OC)O)O NPC1135 n.a. (4S)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one 15747356 UNPD183440 C24H38O12 518.2363267 -2.3997 2.78 -1.801 12 7 195.6 8 3 36 2 InChI=1S/C24H38O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13,15-21,25,27-32H,8-11H2,1-4H3/b6-5+/t13-,15-,16-,17+,18-,19+,20-,21-,23-,24-/m1/s1 WGPMCTNBJPAHNW-QZYKCYMZSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@@H](/C=C/[C@@]2(O)C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC11350 n.a. 5-[(Z)-prop-1-enyl]-1,3-benzodioxole;5-[(E)-prop-1-enyl]-1,3-benzodioxole 53384556 11687 2C10H10O2 162.0680796 0.6046 2.34 3.251 0 0 18.46 1 2 12 0 InChI=1S/2C10H10O2/c2*1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2*2-6H,7H2,1H3/b3-2+;3-2- RMNWUXPEDRCTHB-HVMWSGSDSA-N C/C=C/c1ccc2c(c1)OCO2.C/C=C\c1ccc2c(c1)OCO2 NPC113513 n.a. (2R,3R,4S,5S,6R)-2-but-3-enoxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 11164455 ZINC000038318435 C15H26O10 366.152597 -3.0123 2.01 -1.917 10 6 158.3 7 2 25 1 InChI=1S/C15H26O10/c1-2-3-4-22-15-13(21)11(19)10(18)8(25-15)6-24-14-12(20)9(17)7(16)5-23-14/h2,7-21H,1,3-6H2/t7-,8+,9-,10+,11-,12+,13+,14-,15+/m0/s1 BNFPVVDVDBOSCD-NLCRKWOCSA-N C=CCCO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC113549 n.a. (E)-N-methyl-3-phenyl-N-[2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazol-4-yl]ethyl]prop-2-enamide 5382459 3275 C21H27N3O6 417.1899856 -2.4877 2.78 2.561 9 4 128.28 8 3 30 0 InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+ CSFQQZOIHVWGMN-BQYQJAHWSA-N OCC1OC(n2cnc(c2)CCN(C(=O)/C=C/c2ccccc2)C)C(C(C1O)O)O NPC113552 n.a. 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]-2H-furan-5-one 12000062 C40H56O8 664.3975188 0.5319 4.98 7.265 8 4 133.52 8 6 48 1 InChI=1S/C40H56O8/c1-23-7-11-31-37(3,16-13-33(43)39(31,5)21-41)28(23)10-9-25-19-30(48-35(25)45)27(26-15-18-47-36(26)46)20-29-24(2)8-12-32-38(29,4)17-14-34(44)40(32,6)22-42/h9-10,15,19,27-34,41-44H,1-2,7-8,11-14,16-18,20-22H2,3-6H3/b10-9+/t27?,28-,29-,30?,31+,32+,33-,34-,37+,38+,39+,40+/m1/s1 WQHWOZANSOUSAY-LZBAHHAZSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2/C=C/C1=CC(OC1=O)C(C1=CCOC1=O)C[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC[C@H]([C@@]2(C)CO)O)C NPC113574 n.a. 6324853 2671 C20H26O8 394.1627678 -2.0941 2.78 -0.925 8 4 133.52 0 5 28 0 InChI=1S/C20H26O8/c1-7-4-8(21)5-18(2)9(7)10(22)16-20-6-27-19(3,15(25)11(23)13(18)20)14(20)12(24)17(26)28-16/h4,9-16,22-25H,5-6H2,1-3H3/t9-,10-,11-,12-,13-,14-,15+,16-,18+,19?,20-/m1/s1 BTMQZYLHKCMAJQ-YULOTTGWSA-N O=C1C=C(C)[C@H]2[C@@](C1)(C)[C@H]1[C@@H](O)[C@H](O)C3([C@@H]4[C@@]1([C@@H]([C@@H]2O)OC(=O)[C@@H]4O)CO3)C NPC11358 n.a. 2-[(2R,4aS,8aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol 118976561 UNPD42158 C15H26O 222.1983655 1.5816 3 4.785 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15+/m1/s1 FCSRUSQUAVXUKK-IPYPFGDCSA-N CC1=CCC[C@@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C NPC11359 n.a. (5S,5'S,6aS,7R,8R,10R,10aR)-5'-(furan-3-yl)-5,10-dihydroxy-8-methylspiro[5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione 76312390 UNPD17935 C20H22O7 374.136553 -1.2878 2.89 0.274 6 2 106.2 1 5 27 0 InChI=1S/C20H22O7/c1-10-4-16(22)20-9-26-17(23)13(20)5-12(21)6-15(20)19(10)7-14(27-18(19)24)11-2-3-25-8-11/h2-3,5,8,10,12,14-16,21-22H,4,6-7,9H2,1H3/t10-,12-,14+,15-,16-,19-,20+/m1/s1 JKNRUJAHBRZVTP-VFVLLFFMSA-N O[C@@H]1C=C2C(=O)OC[C@]32[C@H](C1)[C@@]1(C[C@H](OC1=O)c1ccoc1)[C@@H](C[C@H]3O)C NPC113593 n.a. 3,8,9-trihydroxy-6-methoxy-3-methyl-10-(2,5,10-trihydroxy-7-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl)-2,4-dihydroanthracen-1-one 14285099 15905 C32H30O10 574.1838972 -2.3718 3.88 0.334 4 6 173.98 3 6 42 1 InChI=1S/C32H30O10/c1-31(39)9-17-23(15-5-13(41-3)7-19(33)25(15)29(37)27(17)21(35)11-31)24-16-6-14(42-4)8-20(34)26(16)30(38)28-18(24)10-32(2,40)12-22(28)36/h5-8,33-34,37-40H,9-12H2,1-4H3 NYURKVQAEBXAOF-UHFFFAOYSA-N COc1cc(O)c2c(c1)c(c1c3CC(C)(O)CC(=O)c3c(c3c1cc(OC)cc3O)O)c1c(c2O)C(=O)CC(C1)(C)O NPC113610 n.a. 4-[(4-hydroxyphenyl)methoxymethyl]phenol 5315477 ZINC000013378053 30670 C14H14O3 230.0942943 -1.0515 2.67 2.644 1 2 49.69 4 2 17 0 InChI=1S/C14H14O3/c15-13-5-1-11(2-6-13)9-17-10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2 OCOMKVVSXFCESC-UHFFFAOYSA-N Oc1ccc(cc1)COCc1ccc(cc1)O NPC113614 n.a. (1R,4aR,4bR,6S,10aR)-6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid 52325853 ZINC000049601327 C20H30O3 318.2194948 0.8042 3.33 4.083 3 2 57.53 2 3 23 0 InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,16-,17+,19+,20+/m0/s1 DYNISIGUMYFVJW-OCBLOMHFSA-N CC(C1=CC2=CC[C@@H]3[C@]([C@H]2C[C@@H]1O)(C)CCC[C@@]3(C)C(=O)O)C NPC113621 n.a. 100988942 C41H30O27 954.0974457 -6.8232 3 -1.67 15 13 447.09 5 8 68 2 InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12?,18-,22?,30+,31-,33+,34-,41+/m1/s1 HGJXAVROWQLCTP-LLGRBVSMSA-N OC(=O)CC1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5C1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O NPC113625 n.a. UNPD96668 C52H88O21 1048.58181 -4.1439 4.87 2.839 21 13 336.83 15 8 73 3 InChI=1S/C52H88O21/c1-24(2)9-8-15-52(65,23-68-45-40(63)38(61)36(59)30(19-53)70-45)27-12-16-49(6)26(27)10-11-32-50(49,7)17-13-31-48(4,5)33(14-18-51(31,32)22-54)71-47-43(73-46-41(64)37(60)34(57)25(3)69-46)42(29(56)21-67-47)72-44-39(62)35(58)28(55)20-66-44/h9,25-47,53-65H,8,10-23H2,1-7H3/t25-,26-,27+,28-,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45+,46+,47-,49+,50+,51-,52-/m1/s1 FGIYMEBIKKBKCN-OJAJGVIGSA-N OC[C@H]1O[C@H](OC[C@@]([C@H]2CC[C@]3([C@@H]2CC[C@H]2[C@]3(C)CC[C@H]3[C@]2(CO)CC[C@H](C3(C)C)O[C@H]2OC[C@H]([C@H]([C@@H]2O[C@@H]2O[C@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@@H]([C@H]1O)O)O NPC113650 n.a. 15560530 ZINC000014615640 C17H15NO3 281.1051933 -1.017 2.89 2.845 2 2 50.72 0 5 21 0 InChI=1S/C17H15NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-4,7,15-16,18-19H,5-6,8H2/t15-,16+/m1/s1 CKIYSMRPIBQTHQ-CVEARBPZSA-N O[C@H]1c2ccccc2c2c3[C@H]1NCCc3cc1c2OCO1 NPC113652 n.a. (4aS,8R,8aS)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid 25112513 ZINC000013381123 C15H22O2 234.1619799 1.3785 2.89 4.487 2 1 37.3 2 2 17 0 InChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8-9,12-14H,3-7H2,1-2H3,(H,16,17)/t12-,13-,14-/m1/s1 DTPZSZZVUKXNSJ-MGPQQGTHSA-N CC([C@H]1CCC(=C)[C@@H]2[C@@H]1C=C(CC2)C(=O)O)C NPC113662 n.a. (1R,2R,4E,7S,8S)-4,7-dihydroxy-5-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[9.2.1]tetradeca-4,11(14)-diene-3,6,12-trione 12000325 UNPD3941 C20H24O6 360.1572885 1.5118 3 1.906 6 2 100.9 2 2 26 0 InChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(26-20(12)25)15(10(3)4)19(24)17(22)11(5)16(21)18(13)23/h8,13-15,18,22-23H,1,3,6-7H2,2,4-5H3/b17-11+/t13-,14+,15+,18-/m0/s1 TYUXEIYWRBFXFZ-RTRCTDTCSA-N CC(=C)[C@@H]1[C@@H]2OC(=O)C(=C2)CC[C@H]([C@@H](C(=O)/C(=C(\C1=O)/O)/C)O)C(=C)C NPC113665 n.a. 101635352 11901 C48H78O18 942.5188157 -2.9197 4.76 3.569 18 10 276.14 10 9 66 2 InChI=1S/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28?,29-,30-,31+,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,44-,45+,46-,47-,48-/m0/s1 WBZFXTIEMCPGMN-XDENVQNZSA-N OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)[C@@H](O2)CC=C(C)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC11368 n.a. (2R)-2-methylbutan-1-ol 637572 UNPD153690 C5H12O 88.088815 -0.552 1.9 1.148 1 1 20.23 2 0 6 0 InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3/t5-/m1/s1 QPRQEDXDYOZYLA-RXMQYKEDSA-N CC[C@H](CO)C NPC113682 n.a. UNPD46563 C75H80O42 1654.428067 -10.9427 5.09 -0.912 31 23 659.63 31 11 117 3 InChI=1S/C75H80O42/c1-28-68(117-74-66(101)59(94)55(90)45(24-76)112-74)70(116-52(87)15-6-29-2-9-33(77)10-3-29)67(102)75(106-28)111-44-22-35-40(20-34(78)21-41(35)108-71-63(98)60(95)58(93)48(113-71)27-105-53(88)23-49(83)84)107-69(44)32-18-42(109-72-64(99)61(96)56(91)46(114-72)25-103-50(85)13-7-30-4-11-36(79)38(81)16-30)54(89)43(19-32)110-73-65(100)62(97)57(92)47(115-73)26-104-51(86)14-8-31-5-12-37(80)39(82)17-31/h2-22,28,45-48,55-68,70-76,90-102H,23-27H2,1H3,(H7-,77,78,79,80,81,82,83,84,85,86,87,89)/p+1/t28-,45-,46-,47-,48-,55-,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-,74+,75+/m0/s1 MEMJTKABVOIASN-LPJWICATSA-O OC[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@@H]([C@H]([C@@H]2OC(=O)C=Cc2ccc(cc2)O)O)Oc2cc3c(cc(cc3[o+]c2c2cc(O[C@H]3O[C@@H](COC(=O)C=Cc4ccc(c(c4)O)O)[C@@H]([C@H]([C@@H]3O)O)O)c(c(c2)O[C@H]2O[C@@H](COC(=O)C=Cc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]2O[C@@H](COC(=O)CC(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC113685 n.a. methyl (Z)-dec-2-en-4,6,8-triynoate 5281309 ZINC000016343412 C11H8O2 172.0524295 2.7855 2.45 2.707 2 0 26.3 2 0 13 0 InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9- LBAVIXQTLKRIGP-KTKRTIGZSA-N CC#CC#CC#C/C=C\C(=O)OC NPC113698 n.a. UNPD19731 C15H18O8 326.1001675 -2.0859 2.23 0.349 7 5 136.68 5 2 23 0 InChI=1S/C15H18O8/c16-7-10-14(12(19)13(20)15(21)23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3-/t10-,12-,13-,14-,15-/m1/s1 IHMJMBPCCMPFDW-XMFQKSOQSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1Oc1ccc(cc1)/C=C\C(=O)O)O)O NPC113704 n.a. 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,8-dimethoxychromen-4-one 44258704 UNPD131526 C17H14O7 330.0739528 -2.3282 2.56 1.792 2 3 105.45 3 3 24 0 InChI=1S/C17H14O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,18-20H,1-2H3 LLXQONIKJLTKCF-UHFFFAOYSA-N COc1c(oc2c(c1=O)ccc(c2OC)O)c1ccc(c(c1)O)O NPC113709 n.a. ZINC000095909896 C28H30O10 526.1838972 -0.2773 3.44 4.909 8 1 126.82 12 3 38 1 InChI=1S/C28H30O10/c1-17-25(37-23(30)15-9-19-5-11-21(33-3)12-6-19)26(27(28(32)35-17)36-18(2)29)38-24(31)16-10-20-7-13-22(34-4)14-8-20/h5-17,25-28,32H,1-4H3/b15-9-,16-10-/t17-,25-,26+,27+,28+/m0/s1 ODLWVJASYLYINB-QKYYURIVSA-N COc1ccc(cc1)/C=C\C(=O)O[C@@H]1[C@@H](OC(=O)/C=C\c2ccc(cc2)OC)[C@H](C)O[C@H]([C@@H]1OC(=O)C)O NPC113710 n.a. (2S)-4-[(2R)-2,6,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one 10508035 8231 C35H66O8 614.4757691 -9.1045 4.43 7.644 8 6 147.68 29 1 43 3 InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-16-13-12-14-18-29(36)19-17-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29?,30+,31?,32?,33?,34?/m0/s1 WXGBJURRRZPBDS-MOZMCZEASA-N CCCCCCCCCCCCC(C(CCC(C(CCCCCCC(CCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O)O NPC113724 n.a. (5-oxooxolan-3-yl) (2R,3R,6S,7S,9R)-2-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-3,9,11,11-tetramethyl-8-oxo-1-oxaspiro[5.5]undec-4-ene-7-carboxylate 185388 42537 C31H42O8 542.2879683 0.5858 3.99 3.515 7 1 108.36 9 4 39 0 InChI=1S/C31H42O8/c1-18(10-11-24(36-6)21-8-7-9-22(32)14-21)28-19(2)12-13-31(39-28)26(27(34)20(3)16-30(31,4)5)29(35)38-23-15-25(33)37-17-23/h7-9,12-14,18-20,23-24,26,28,32H,10-11,15-17H2,1-6H3/t18-,19+,20+,23?,24-,26-,28+,31-/m0/s1 RYBYHPJXPIRVFK-QURPRUPMSA-N CO[C@H](c1cccc(c1)O)CC[C@@H]([C@H]1O[C@@]2(C=C[C@H]1C)[C@H](C(=O)OC1COC(=O)C1)C(=O)[C@@H](CC2(C)C)C)C NPC113727 n.a. 5315511 ZINC000070451069 C20H28O10 428.1682471 -3.6126 2.56 -1.189 10 7 177.14 1 5 30 1 InChI=1S/C20H28O10/c1-7-3-9(22)13(24)17(2)8(7)4-10-18-6-29-19(5-21,14(25)11(23)12(17)18)20(18,28)15(26)16(27)30-10/h3,8-15,21-26,28H,4-6H2,1-2H3/t8-,9-,10+,11+,12+,13+,14-,15-,17-,18+,19+,20-/m0/s1 JYTPGFZCXMNCDX-KIMQNEDBSA-N OC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)[C@H](O)[C@@H](O)C=C2C NPC113740 n.a. (2S,3R,4S,5S,6R)-2-[[(1S,3S,3aS,4R,8aS)-3,4-dihydroxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 101938836 UNPD6974 C18H30O8 374.1940679 -1.9748 2.56 -0.555 8 6 139.84 3 3 26 1 InChI=1S/C18H30O8/c1-17(24)6-4-3-5-9-12(17)10(20)7-18(9,2)26-16-15(23)14(22)13(21)11(8-19)25-16/h3,5,9-16,19-24H,4,6-8H2,1-2H3/t9-,10-,11+,12-,13+,14-,15+,16-,17+,18-/m0/s1 AHBFIAOFVNMQGM-RGLDJICNSA-N OC[C@H]1O[C@@H](O[C@@]2(C)C[C@@H]([C@@H]3[C@@H]2C=CCC[C@@]3(C)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC113741 n.a. 5318705 11872 C10H16O6 232.0946882 -2.7508 1.9 -0.984 6 3 88.38 1 3 16 0 InChI=1S/C10H16O6/c1-14-5-2-4-6-9(16-5)15-3-10(6,13)8(12)7(4)11/h4-9,11-13H,2-3H2,1H3/t4?,5-,6?,7-,8?,9?,10+/m0/s1 LVAWHTOAFSCIIW-QTVATMICSA-N CO[C@H]1OC2OC[C@]3(C2C(C1)[C@H](O)C3O)O NPC113744 n.a. UNPD168653 C27H28O11 528.1631617 -2.1683 3.22 3.252 10 4 169.05 10 4 38 0 InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27+/m0/s1 RCKCYCDBDYUIGM-OSEMDHOGSA-N OC[C@@H]1O[C@H](Oc2ccccc2COC(=O)[C@@]2(O)C=CCCC2=O)[C@H]([C@@H]([C@H]1O)O)OC(=O)c1ccccc1 NPC11375 n.a. [(4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate 6442776 ZINC000033955490 793 C25H38O7 450.2617536 0.1641 3.44 3.101 7 3 113.29 8 3 32 0 InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-25-19(7-6-9-24(25,30)14-26)23(4,17(3)11-20(25)27)10-8-18-12-21(28)31-13-18/h5,12,17,19-20,26-27,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24+,25+/m1/s1 MIOANCGOVTTWSH-DONKYKGPSA-N C/C=C(/C(=O)OC[C@@]12[C@@H](O)C[C@H]([C@]([C@H]1CCC[C@]2(O)CO)(C)CCC1=CC(=O)OC1)C)\C NPC113760 n.a. 2-acetyl-4-[[3-[[3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one 3082025 6610 C43H48O16 820.2942355 -2.6952 4.43 2.67 10 10 304.72 14 4 59 2 InChI=1S/C43H48O16/c1-9-11-24(46)28-32(50)18(30(48)20(34(28)52)14-22-36(54)26(16(3)44)40(58)42(5,6)38(22)56)13-19-31(49)21(35(53)29(33(19)51)25(47)12-10-2)15-23-37(55)27(17(4)45)41(59)43(7,8)39(23)57/h48-57H,9-15H2,1-8H3 PRVKSKWNDSLRBY-UHFFFAOYSA-N CCCC(=O)c1c(O)c(Cc2c(O)c(CC3=C(O)C(C(=O)C(=C3O)C(=O)C)(C)C)c(c(c2O)C(=O)CCC)O)c(c(c1O)CC1=C(O)C(C(=O)C(=C1O)C(=O)C)(C)C)O NPC113773 n.a. (2S,4aS,4bR,6R,7R,10aR)-2,6-dihydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one 25232201 UNPD139048 C46H70O19 926.45113 -4.6837 4.43 -0.286 18 7 264.12 12 8 65 3 InChI=1S/C46H70O19/c1-20-26(11-13-57-20)46(54)12-10-27-25(43(46)53)9-8-24-14-30(29(49)18-45(24,27)5)61-35-16-31(55-6)41(22(3)59-35)64-34-15-28(48)40(21(2)58-34)63-36-17-32(56-7)42(23(4)60-36)65-44-39(52)38(51)37(50)33(19-47)62-44/h8,11,13,21-23,25,27-42,44,47-52,54H,9-10,12,14-19H2,1-7H3/t21-,22-,23+,25-,27+,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38+,39-,40-,41-,42+,44+,45+,46+/m1/s1 NJYMBNNUUWUAIK-BLKMTCTNSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(O)c1ccoc1C NPC113776 n.a. [(2R,3R)-4-acetyloxy-2,3-bis[(4-acetyloxy-3-methoxyphenyl)methyl]butyl] acetate 14521049 UNPD150570 C28H34O10 530.2151973 -0.375 3.44 4.668 6 0 123.66 17 2 38 1 InChI=1S/C28H34O10/c1-17(29)35-15-23(11-21-7-9-25(37-19(3)31)27(13-21)33-5)24(16-36-18(2)30)12-22-8-10-26(38-20(4)32)28(14-22)34-6/h7-10,13-14,23-24H,11-12,15-16H2,1-6H3/t23-,24-/m0/s1 APTNLHJOYOLQJB-ZEQRLZLVSA-N COc1cc(ccc1OC(=O)C)C[C@H]([C@@H](Cc1ccc(c(c1)OC)OC(=O)C)COC(=O)C)COC(=O)C NPC113783 n.a. 3-chloro-4-hydroxy-7-(2-methylprop-1-enyl)-1H-azepine-2,5-dione 54749585 UNPD29236 C10H10ClNO3 227.0349209 0.8453 2.01 1.54 4 2 66.4 1 1 15 0 InChI=1S/C10H10ClNO3/c1-5(2)3-6-4-7(13)9(14)8(11)10(15)12-6/h3-4H,1-2H3,(H,12,15)(H,13,14) ZLRVCUJSJZWTEK-UHFFFAOYSA-N CC(=Cc1cc(=O)c(c(c(=O)[nH]1)Cl)O)C NPC113788 n.a. 101528280 C28H30O10 526.1838972 -1.2344 3.44 -0.4 10 1 137.96 0 9 38 0 InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,6-11H2,1-3H3/t12-,13+,14+,16+,17+,18+,22+,23-,24-,25-,26+,27-,28-/m0/s1 VSLWNSSUMFSGFF-KPUAKRLCSA-N O=C1O[C@@H]2C[C@@]3([C@@H]1CO[C@]14C(=O)[C@H]3[C@@]3([C@@]2(C)OC(=O)[C@@]3(O)CC[C@H]2[C@H]4C[C@H]3O[C@]43[C@]2(C)C(=O)C=CC4)O1)C NPC1138 n.a. UNPD1953 C17H16O5 300.0997736 -0.9269 2.78 2.199 1 2 75.99 5 2 22 0 InChI=1S/C17H16O5/c1-21-13-5-3-11(4-6-13)15(19)8-7-14-16(20)9-12(18)10-17(14)22-2/h3-10,18,20H,1-2H3/b8-7- KJFNNCGVGSDNRR-FPLPWBNLSA-N COc1ccc(cc1)C(=O)/C=C\c1c(O)cc(cc1OC)O NPC113816 n.a. 101371875 21455 C39H64O13 740.4346921 -3.142 4.32 2.734 13 7 196.99 4 8 52 2 InChI=1S/C39H64O13/c1-16-11-27(41)39(47-15-16)17(2)28-26(52-39)14-23-21-13-25(24-12-20(40)7-9-37(24,5)22(21)8-10-38(23,28)6)50-36-33(46)34(30(43)19(4)49-36)51-35-32(45)31(44)29(42)18(3)48-35/h16-36,40-46H,7-15H2,1-6H3/t16?,17-,18-,19+,20-,21+,22-,23-,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39-/m0/s1 DRLHUZGVDNWMNU-BJSGYNGZSA-N O[C@H]1CC[C@]2([C@H](C1)[C@@H](O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@@]2(O1)OCC(C[C@@H]2O)C)C)C NPC113817 n.a. 14312790 UNPD32371 C33H54O2 482.412381 3.4078 4.87 13.21 2 0 26.3 7 5 35 1 InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h22-23,25-28H,1,10-20H2,2-9H3/t22-,23+,25+,26-,27-,28-,30+,31-,32+,33-/m0/s1 XANCISIMFMVUPX-RMWOAMKBSA-N CC(=O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H](C(=C)C)C)C)C NPC113828 n.a. (4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one 101367898 UNPD135473 C19H32O8 388.209718 -1.9676 2.67 -0.248 8 5 136.68 7 2 27 0 InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13-,14+,15+,16-,17+,18+/m0/s1 ZZFQYZCZBBRLTI-YSJZTRIVSA-N OC[C@H]1O[C@@H](O[C@H](CC[C@H]2C(=CC(=O)CC2(C)C)CO)C)[C@@H]([C@H]([C@@H]1O)O)O NPC113829 n.a. [1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-hydroxy-3-methylbutanoate 100203 23276 C21H24O7 388.1522031 0.5562 3 1.167 5 3 121.13 7 2 28 0 InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3 MXANJRGHSFELEJ-UHFFFAOYSA-N O=C(CC(O)(C)C)OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)CC=C(C)C NPC113831 n.a. (1R,3aS,4R,8bS)-1-(3,4-dihydroxyphenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]furan-5,7-diol 102505446 UNPD144760 12254 C25H24O8 452.1471177 -2.9399 3.33 1.573 1 5 128.84 4 5 33 0 InChI=1S/C25H24O8/c1-31-19-6-12(7-20(32-2)24(19)30)21-15-10-33-25(11-3-4-16(27)17(28)5-11)22(15)14-8-13(26)9-18(29)23(14)21/h3-9,15,21-22,25-30H,10H2,1-2H3/t15-,21-,22+,25-/m0/s1 WVOKVBOSAJHZDQ-VHQADYEJSA-N COc1cc(cc(c1O)OC)[C@H]1[C@@H]2CO[C@H]([C@@H]2c2c1c(O)cc(c2)O)c1ccc(c(c1)O)O NPC113832 n.a. (10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one 14889737 UNPD92026 C21H22O10 434.1212969 -4.614 2.67 -1.809 8 8 188.14 3 4 31 1 InChI=1S/C21H22O10/c22-6-8-4-10-15(12(25)5-8)17(27)14-9(2-1-3-11(14)24)21(10,30)20-19(29)18(28)16(26)13(7-23)31-20/h1-5,13,16,18-20,22-26,28-30H,6-7H2/t13-,16-,18+,19-,20-,21+/m1/s1 WRQPROLXESIJKE-YHFJPUIQSA-N OCc1cc(O)c2c(c1)[C@](O)([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 NPC113835 n.a. (3S,8R,9S,10S,13R,14S,17R)-3-[(3R,4R,5S)-3,4-dihydroxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde 56840951 10914 C34H48O14 680.3044062 -3.7205 3.66 -0.346 14 7 221.9 7 7 48 2 InChI=1S/C34H48O14/c1-32-7-5-20-21(34(32,43)9-6-19(32)16-10-24(37)44-13-16)3-2-17-11-18(4-8-33(17,20)15-36)46-30-28(41)26(39)23(14-45-30)48-31-29(42)27(40)25(38)22(12-35)47-31/h10-11,15,18-23,25-31,35,38-43H,2-9,12-14H2,1H3/t18-,19+,20-,21+,22+,23-,25+,26-,27-,28+,29+,30?,31?,32+,33+,34-/m0/s1 HFXNSSUZFCOFIY-HZEDZGHQSA-N OC[C@H]1OC(O[C@H]2COC([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O NPC113849 n.a. 13846692 ZINC000014681323 C16H14O6 302.0790382 -2.1398 2.56 0.57 2 4 107.22 1 3 22 0 InChI=1S/C16H14O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,7,18-21H,6,8H2/t16-/m0/s1 QNHPMVBTMIUVRU-INIZCTEOSA-N O=C[C@]1(O)COc2cc(O)ccc2c2c(C1)cc(O)c(c2)O NPC113855 n.a. UNPD74503 C44H32O22 912.1385227 -7.8191 3.88 0.367 4 15 383.74 4 8 66 1 InChI=1S/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41-42,45-59H,10H2/t29-,32-,38-,41-,42-/m1/s1 OLBCNYLXXLYHAI-UOVMKRMJSA-N Oc1cc(O)c2c(c1)O[C@H]1[C@@H]([C@H]2c2c(O)cc(c3c2O[C@@H]([C@@H](C3)OC(=O)c2cc(Oc3c1cc(O)c(c3O)O)c(O)c(c2)O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC113863 n.a. (2'R,3'S)-3'-hydroxy-4,7-bis(4-hydroxyphenyl)-2'-methylspiro[1,3-benzodioxole-2,6'-2,3-dihydropyran]-5,6-dione 14426701 UNPD165481 C24H18O8 434.1001675 -1.5123 3.22 2.822 6 3 122.52 2 5 32 0 InChI=1S/C24H18O8/c1-12-17(27)10-11-24(30-12)31-22-18(13-2-6-15(25)7-3-13)20(28)21(29)19(23(22)32-24)14-4-8-16(26)9-5-14/h2-12,17,25-27H,1H3/t12-,17+/m1/s1 RJOYVERLYHMZBT-PXAZEXFGSA-N O[C@H]1C=CC2(O[C@@H]1C)OC1=C(c3ccc(cc3)O)C(=O)C(=O)C(=C1O2)c1ccc(cc1)O NPC113864 n.a. (1S,2R,6R,7R,8aR)-7-hydroxy-6-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylic acid 11320582 UNPD35511 30533 C47H72O20 956.4616947 -3.9906 4.43 0.281 19 6 270.19 17 7 67 3 InChI=1S/C47H72O20/c1-21-26(13-14-59-21)29(49)12-11-28-27(45(54)55)10-9-25-15-31(30(50)19-47(25,28)5)63-36-16-32(56-6)42(22(2)60-36)65-37-17-33(57-7)43(23(3)61-37)66-38-18-34(58-8)44(24(4)62-38)67-46-41(53)40(52)39(51)35(20-48)64-46/h9,13-14,22-24,27-28,30-44,46,48,50-53H,10-12,15-20H2,1-8H3,(H,54,55)/t22-,23+,24-,27-,28+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,46+,47+/m1/s1 QYGUTIVIPHVESJ-MRNMPRJQSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@H]([C@@H]([C@]2(C[C@H]1O)C)CCC(=O)c1ccoc1C)C(=O)O NPC113876 n.a. MOL006066 C30H50O6 506.3607393 0.4822 4.1 7.783 6 5 118.22 2 5 36 1 InChI=1S/C30H50O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h17-23,31-34H,7-16H2,1-6H3,(H,35,36)/t17-,18-,19-,20-,21+,22-,23-,26-,27-,28+,29+,30+/m0/s1 LALOWACZDQVTOO-FMODFMTCSA-N OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC[C@@H]2[C@@]1(C)C[C@H](O)[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C NPC113877 n.a. [(2S)-2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropyl] acetate 124319 37036 C27H28N2O4 444.2049074 -0.4276 3.77 9.839 6 2 91.48 11 3 33 2 InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1 VZPAURMDJZOGHU-SKCDSABHSA-N CC(=O)OC[C@@H](N=C(C(N=C(c1ccccc1)O)Cc1ccccc1)O)Cc1ccccc1 NPC11389 n.a. (2S)-5,7-dihydroxy-6-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-8-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-4-one 102063064 UNPD75782 C36H30O7 574.1991533 -1.3664 4.65 7.203 1 5 127.45 7 6 43 1 InChI=1S/C36H30O7/c37-28-12-6-4-10-23(28)16-21-14-15-30(39)25(17-21)19-26-34(41)27(18-24-11-5-7-13-29(24)38)36-33(35(26)42)31(40)20-32(43-36)22-8-2-1-3-9-22/h1-15,17,32,37-39,41-42H,16,18-20H2/t32-/m0/s1 DNSBHCGTUDJZGO-YTTGMZPUSA-N Oc1ccc(cc1Cc1c(O)c(Cc2ccccc2O)c2c(c1O)C(=O)C[C@H](O2)c1ccccc1)Cc1ccccc1O NPC113907 n.a. [(1S,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl] (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylate 24862481 UNPD79118 C37H54O4 562.4022102 1.7579 5.09 11.721 2 1 55.76 8 5 41 1 InChI=1S/C37H54O4/c1-9-10-11-12-25-21-31-33(28-20-24(5)13-15-29(28)36(6,7)40-31)34(38)32(25)35(39)41-37(8)18-17-26(22(2)3)27-19-23(4)14-16-30(27)37/h19-22,26-30,38H,9-18H2,1-8H3/t26-,27-,28+,29+,30+,37-/m0/s1 RKGZIQAVALNWSZ-UQAREJJDSA-N CCCCCc1cc2OC(C)(C)[C@H]3[C@H](c2c(c1C(=O)O[C@@]1(C)CC[C@H]([C@H]2[C@H]1CCC(=C2)C)C(C)C)O)C=C(CC3)C NPC11391 n.a. 443358 42992 C21H24N2O4 368.1736072 -1.3399 3.11 1.671 6 2 74.33 3 6 27 0 InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/t11?,15?,17?,19-,20+,21+/m1/s1 QVNXPWJNUKKMHP-SJSDVCPDSA-N COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(C(O)C)C1OC1CN2CC4)cccc3 NPC113910 n.a. UNPD190386 C30H36O12 588.2206766 -1.3869 3.44 0.351 11 4 170.44 9 5 42 1 InChI=1S/C30H36O12/c1-15-24-20(40-28(15)36)10-17(4-3-5-18-12-21(24)41-29(18)37-2)13-39-30-27(35)26(34)25(33)22(42-30)14-38-23(32)11-16-6-8-19(31)9-7-16/h5-10,20-22,24-27,29-31,33-35H,1,3-4,11-14H2,2H3/b17-10-,18-5-/t20-,21+,22-,24+,25-,26+,27-,29+,30-/m1/s1 ZWPBLILWVHAYBJ-OFLDCNQXSA-N CO[C@H]1O[C@H]2C/C/1=C/CC/C(=C/[C@@H]1[C@@H]2C(=C)C(=O)O1)/CO[C@@H]1O[C@H](COC(=O)Cc2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O NPC113912 n.a. 58636974 22011 C20H26O7 378.1678532 -1.6537 2.89 -0.167 7 3 112.05 1 6 27 0 InChI=1S/C20H26O7/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,21,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1 DYVDZVMUDBCZSA-LZVGCMTRSA-N O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H](O)[C@@]([C@H]3O)(O)C(C)C)O2)C NPC113914 n.a. [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(1,8,9,10-tetrahydroxy-6-oxonaphtho[1,2-c]isochromen-12-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate 60149221 UNPD225037 33355 C30H24O16 640.1064347 -5.1512 3 0.214 7 10 273.36 6 6 46 1 InChI=1S/C30H24O16/c31-13-3-1-2-10-20(13)17(7-11-19-12(29(42)46-27(10)11)6-16(34)22(36)24(19)38)44-30-26(40)25(39)23(37)18(45-30)8-43-28(41)9-4-14(32)21(35)15(33)5-9/h1-7,18,23,25-26,30-40H,8H2/t18-,23-,25+,26-,30-/m1/s1 WRJIKDDMSMWWEI-MTRCFAGPSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COC(=O)c1cc(O)c(c(c1)O)O)Oc1cc2c(c3c1c(O)ccc3)oc(=O)c1c2c(O)c(O)c(c1)O NPC113917 n.a. (6aS)-7,7-dimethyl-3-propan-2-yl-5,6,6a,8-tetrahydrodibenzo[3,2-[7]annulene-1,2-diol 101375853 UNPD167573 17996 C20H26O2 298.1932801 1.8148 3.44 6.399 0 2 40.46 1 3 22 1 InChI=1S/C20H26O2/c1-12(2)15-10-13-7-8-17-14(6-5-9-20(17,3)4)11-16(13)19(22)18(15)21/h5-6,10-12,17,21-22H,7-9H2,1-4H3/t17-/m1/s1 ZYDGMYNBSSWCGE-QGZVFWFLSA-N CC(c1cc2CC[C@@H]3C(=Cc2c(c1O)O)C=CCC3(C)C)C NPC113923 n.a. UNPD99500 C25H18O12 510.079826 -2.9238 2.89 -0.842 7 5 189.28 1 6 37 0 InChI=1S/C25H18O12/c1-7-3-8-4-9-5-12(27)25(36-21(9)19(30)13(8)24(33)35-7)23(32)16-18(29)14-10(26)6-11(34-2)17(28)15(14)20(31)22(16)37-25/h3-4,6,12,23,27,29-32H,5H2,1-2H3/t12-,23-,25-/m0/s1 NWVQGFXTZWXNGL-CNYPQHIFSA-N COC1=CC(=O)c2c(C1=O)c(O)c1c(c2O)[C@@H]([C@]2(O1)Oc1c(C[C@@H]2O)cc2c(c1O)c(=O)oc(c2)C)O NPC113927 n.a. (6aR,9S)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinoline-9-ol 115247 UNPD165557 16795 C16H18N2O2 270.1368278 -1.203 2.78 0.383 4 3 59.49 1 4 20 0 InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16+/m1/s1 KCHBNRCSCHMJFD-ZBFHGGJFSA-N OC[C@@]1(O)CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3 NPC113930 n.a. [(3R,4S,6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2,2,6-trimethyloxan-4-yl] acetate 21579929 UNPD76592 C43H72O15 828.4871216 -2.002 4.54 4.362 15 8 234.29 8 7 58 2 InChI=1S/C43H72O15/c1-20(45)54-24-17-43(9,58-39(4,5)35(24)52)21-10-14-42(8)29(21)22(46)16-27-40(6)13-12-28(38(2,3)26(40)11-15-41(27,42)7)56-37-34(32(50)31(49)25(18-44)55-37)57-36-33(51)30(48)23(47)19-53-36/h21-37,44,46-52H,10-19H2,1-9H3/t21-,22+,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35+,36-,37-,40-,41+,42+,43-/m0/s1 LGEPCXUCMCNZFV-JCLLALOGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@]2(C)C[C@H](OC(=O)C)[C@H](C(O2)(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC113955 n.a. 4-[(E)-2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one 6051497 C20H28O4 332.1987594 0.7174 3.22 3.836 4 2 66.76 3 3 24 0 InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+ XMJAJFVLHDIEHF-AATRIKPKSA-N OCC1(C)C(O)CCC2(C1CCC(=C)C2/C=C/C1=CCOC1=O)C NPC113958 n.a. pentadec-1-yne 69825 MOL005949 C15H28 208.2191009 -2.2894 3.11 7.74 0 0 0 11 0 15 2 InChI=1S/C15H28/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h1H,4-15H2,2H3 DONJGKADZJEXRJ-UHFFFAOYSA-N CCCCCCCCCCCCCC#C NPC113961 n.a. 16133892 32746 C76H52O46 1700.172974 -12.6304 4.76 2.662 16 25 777.98 31 11 122 3 InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m0/s1 LRBQNJMCXXYXIU-QWKBTXIPSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@H]1[C@H](COC(=O)c2cc(O)c(c(c2)OC(=O)c2cc(O)c(c(c2)O)O)O)O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O NPC113963 n.a. 3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one 93090 11456 C21H30O5 362.2093241 1.8451 3.22 3.853 5 2 91.67 8 1 26 0 InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3 QARXXMMQVDCYGZ-UHFFFAOYSA-N CC(CC(=O)C1=C(O)C(C(C1=O)CC=C(C)C)(O)C(=O)CC=C(C)C)C NPC11397 n.a. trimethyl-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]silane 5372684 C23H48OSi 368.3474427 4.242 3.77 11.084 1 0 9.23 15 0 25 2 InChI=1S/C23H48OSi/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-24-25(6,7)8/h18,20-22H,9-17,19H2,1-8H3/b23-18+ CKZQZHKPLHXPCT-PTGBLXJZSA-N CC(CCC/C(=C/CO[Si](C)(C)C)/C)CCCC(CCCC(C)C)C NPC113974 n.a. UNPD113423 C20H30O7 382.1991533 -1.1755 2.89 1.135 7 3 113.29 4 3 27 0 InChI=1S/C20H30O7/c1-6-10(2)16(21)26-12-9-19(5,24)20(25)8-7-18(4,23)15(20)14-13(12)11(3)17(22)27-14/h7-8,10-15,23-25H,6,9H2,1-5H3/t10-,11+,12+,13-,14+,15+,18-,19-,20+/m1/s1 OPGJIRGRIDHFPI-UHTKSRHBSA-N CC[C@H](C(=O)O[C@H]1C[C@@](C)(O)[C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C=C2)(C)O)O)C NPC113996 n.a. UNPD11182 C68H48O44 1568.151845 -12.8142 4.1 -2.566 20 25 743.84 8 13 112 2 InChI=1S/C68H48O44/c69-20-1-12(59(93)109-56-52(92)54-29(105-67(56)101)10-102-60(94)13-3-21(70)38(78)45(85)31(13)33-15(62(96)107-54)5-23(72)40(80)47(33)87)2-28(37(20)77)104-53-19(9-27(76)44(84)51(53)91)66(100)112-68-58-57(110-64(98)17-7-25(74)42(82)49(89)35(17)36-18(65(99)111-58)8-26(75)43(83)50(36)90)55-30(106-68)11-103-61(95)14-4-22(71)39(79)46(86)32(14)34-16(63(97)108-55)6-24(73)41(81)48(34)88/h1-9,29-30,52,54-58,67-92,101H,10-11H2/t29-,30-,52+,54-,55-,56-,57+,58-,67+,68-/m1/s1 BNKSPYAMWLMCHP-VOFHINLZSA-N O[C@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1O[C@@H]2COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c4O)O)O)O)O)O)cc(O)c(c3O)O)O)O NPC113997 n.a. (3Z,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 101652156 ZINC000085487437 C26H40O10 512.2621475 -2.075 3.22 1.376 10 6 166.14 6 4 36 1 InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5-/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1 VUEPOIYXKZTLMD-NURLAFEASA-N OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3C/C=C\2/[C@H](O)COC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC1140 n.a. 16197485 C82H56O52 1872.173762 -14.0838 4.76 -1.451 25 26 860.04 21 15 134 3 InChI=1S/C82H56O52/c83-28-1-18(2-29(84)49(28)97)70(110)121-16-43-62(126-71(111)19-3-30(85)50(98)31(86)4-19)65(128-72(112)20-5-32(87)51(99)33(88)6-20)67(80(124-43)132-73(113)21-7-34(89)52(100)35(90)8-21)131-79(119)27-14-39(94)55(103)60(108)61(27)123-42-15-25-46(59(107)57(42)105)45-23(11-38(93)54(102)58(45)106)76(116)129-66-63-44(17-122-75(25)115)125-81(133-74(114)22-9-36(91)53(101)37(92)10-22)68(66)130-77(117)24-12-40(95)56(104)64-47(24)48-26(78(118)127-63)13-41(96)69(109)82(48,120)134-64/h1-15,43-44,48,62-63,65-68,80-81,83-95,97-108,120H,16-17H2/t43-,44-,48+,62-,63-,65+,66+,67-,68-,80+,81+,82-/m1/s1 ZADWINMSTDXGCM-RAVJOKJDSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](OC(=O)c4cc(O)c(c(c4)O)O)[C@H]4[C@H]([C@@H]3OC(=O)C3=CC(=O)C(=O)[C@]5([C@@H]3c3c(C(=O)O4)cc(c(c3O5)O)O)O)OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC114011 n.a. (1S,2S)-1-ethenyl-1-methyl-4-propan-2-ylidene-2-prop-1-en-2-ylcyclohexane 6432312 ZINC000085644710 33441 C15H24 204.1878008 3.8093 3.11 5.479 0 0 0 2 1 15 1 InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,14H,1,4,8-10H2,2-3,5-6H3/t14-,15+/m0/s1 BQSLMQNYHVFRDT-LSDHHAIUSA-N C=C[C@]1(C)CCC(=C(C)C)C[C@H]1C(=C)C NPC114014 n.a. [(3S,4aS,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-3-yl] benzoate 54597566 UNPD202437 C27H34O4 422.2457096 0.2866 3.99 7.295 3 1 59.67 3 5 31 1 InChI=1S/C27H34O4/c1-17-19-10-14-27(29)25(2,3)23(31-24(28)18-8-6-5-7-9-18)11-13-26(27,4)21(19)16-22-20(17)12-15-30-22/h5-9,12,15,17,19,21,23,29H,10-11,13-14,16H2,1-4H3/t17-,19+,21+,23+,26-,27-/m1/s1 GHDYDSFLVJFLBO-SLXCSGJVSA-N O=C(c1ccccc1)O[C@H]1CC[C@]2([C@@](C1(C)C)(O)CC[C@@H]1[C@@H]2Cc2occc2[C@@H]1C)C NPC114019 n.a. 21636149 UNPD13071 C34H46O17 726.2735 -2.9929 3.33 -1.659 17 7 265.27 9 6 51 2 InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(37)50-24-26-33-11-47-34(26,30(44)46-6)27(42)22(41)25(33)32(5)9-15(36)23(13(2)14(32)8-17(33)49-28(24)43)51-29-21(40)20(39)19(38)16(10-35)48-29/h7,14,16-17,19-22,24-27,29,35,38-42,45H,8-11H2,1-6H3/b12-7+/t14-,16+,17+,19+,20-,21+,22+,24+,25+,26+,27-,29-,32-,33+,34-/m0/s1 VQXORSYVERYBCU-PLKZQDTBSA-N OC[C@H]1O[C@@H](OC2=C(C)[C@H]3[C@@](CC2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(O)(C)C)\C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC114031 n.a. 10532388 UNPD148166 C40H52O8 660.3662186 4.1439 4.98 4.56 5 2 111.52 12 3 48 1 InChI=1S/C40H52O8/c1-22(2)12-11-13-24(5)15-17-27-32(41)28(16-14-23(3)4)35-31(33(27)42)34(43)29-20-26-21-30-38(7,8)48-39(36(26)44,40(29,30)47-35)19-18-25(6)37(45-9)46-10/h12,14-15,18,20,26,30,37,41-42H,11,13,16-17,19,21H2,1-10H3/b24-15+,25-18-/t26-,30+,39+,40-/m1/s1 GGGKTEHQXPLSER-VNNBHQEGSA-N COC(/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c(O)c(c(c2C(=O)C4=C[C@@H](C1=O)C3)O)C/C=C(/CCC=C(C)C)\C)(C)C)/C)OC NPC114036 n.a. (3R)-hept-1-en-3-ol 7269382 MOL006189 C7H14O 114.1044651 -0.6159 2.12 2.138 1 1 20.23 4 0 8 0 InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3/t7-/m0/s1 PZKFYTOLVRCMOA-ZETCQYMHSA-N CCCC[C@H](C=C)O NPC114046 n.a. [(6S)-6,7-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate 24893667 22307 C21H34O11 462.2101119 -2.8509 2.56 -0.25 11 6 175.37 8 3 32 2 InChI=1S/C21H34O11/c1-9(2)4-14(24)29-7-10-8-30-19(15-11(10)5-13(23)21(15,3)28)32-20-18(27)17(26)16(25)12(6-22)31-20/h8-9,11-13,15-20,22-23,25-28H,4-7H2,1-3H3/t11?,12-,13+,15?,16-,17+,18-,19?,20-,21?/m1/s1 RWQUPFFXRZRCHW-UMFOEYFWSA-N OC[C@H]1O[C@H](OC2OC=C(C3C2C(C)(O)[C@H](C3)O)COC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC114053 n.a. UNPD179189 C20H28O6 364.1885886 0.8457 3 1.666 6 1 85.36 4 3 26 0 InChI=1S/C20H28O6/c1-6-10(2)18(22)24-15-11(3)8-7-9-20(5)17(26-20)16-13(14(15)21)12(4)19(23)25-16/h8,10,13-17,21H,4,6-7,9H2,1-3,5H3/b11-8+/t10-,13-,14-,15-,16-,17+,20+/m1/s1 OVQGHLVSAXKUJP-WRKOJOCHSA-N CC[C@H](C(=O)O[C@@H]1/C(=C/CC[C@]2([C@H]([C@H]3[C@@H]([C@H]1O)C(=C)C(=O)O3)O2)C)/C)C NPC114056 n.a. UNPD88538 C23H24O6 396.1572885 0.5306 3.33 2.645 2 3 96.22 3 4 29 0 InChI=1S/C23H24O6/c1-11(2)5-6-12-14(24)7-8-15-19(12)22(26)20-17(28-15)10-16-13(21(20)25)9-18(29-16)23(3,4)27/h5,7-8,10,18,24-25,27H,6,9H2,1-4H3/t18-/m0/s1 HIBPLKXWGGNNEY-SFHVURJKSA-N CC(=CCc1c(O)ccc2c1c(=O)c1c(o2)cc2c(c1O)C[C@H](O2)C(O)(C)C)C NPC114069 n.a. (9E)-octadeca-9,17-dienal 6431297 ZINC000005193224 41054 C18H32O 264.2453156 -0.8075 3.33 8.24 1 0 17.07 15 0 19 2 InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2,9-10,18H,1,3-8,11-17H2/b10-9+ RXORHYFDDNAOQS-MDZDMXLPSA-N C=CCCCCCC/C=C/CCCCCCCC=O NPC114080 n.a. 1,5,5-trimethyl-6-methylidenecyclohexene 578237 ZINC000085644689 40843 C10H16 136.1252005 2.6583 2.56 4.199 0 0 0 0 1 10 0 InChI=1S/C10H16/c1-8-6-5-7-10(3,4)9(8)2/h6H,2,5,7H2,1,3-4H3 FMXKKHBXBBAQBC-UHFFFAOYSA-N CC1=CCCC(C1=C)(C)C NPC114101 n.a. [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 10418008 UNPD192186 C43H36O17 824.1952497 -3.1336 4.32 5.785 11 5 251.11 16 6 60 3 InChI=1S/C43H36O17/c1-22(44)55-41-39(59-35(52)18-8-25-5-13-28(47)14-6-25)33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41)56-23(2)45)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8-/t33-,39-,41+,42-,43+/m1/s1 QFYWXPXFEBIELC-ASZZAFOJSA-N O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C\c1ccc(cc1)O)OC(=O)C)OC(=O)C)/C=C/c1ccc(cc1)O NPC114103 n.a. (2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 13991589 C36H30O16 718.1533849 -4.0614 3.66 2.819 8 9 278.04 14 5 52 2 InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31?,32?/m1/s1 SNKFFCBZYFGCQN-FTNWOIIGSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1C(C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C(O2)c1ccc(c(c1)O)O)O NPC114117 n.a. 4-(1,5,5-trimethyl-6-bicyclo[4.1.0]heptanyl)butan-2-one 591249 C14H24O 208.1827154 0.9529 2.89 5.376 1 0 17.07 3 2 15 1 InChI=1S/C14H24O/c1-11(15)6-9-14-10-13(14,4)8-5-7-12(14,2)3/h5-10H2,1-4H3 QJLADZFQJGPLJJ-UHFFFAOYSA-N CC(=O)CCC12CC2(C)CCCC1(C)C NPC11413 n.a. 71306915 C41H66O15 798.4401714 -3.8221 4.32 2.945 15 8 234.29 9 8 56 2 InChI=1S/C41H66O15/c1-19(43)52-32-28(46)23(45)17-51-35(32)53-20-7-10-40-18-41(40)12-11-37(4)33(39(6)9-8-27(56-39)36(2,3)50)22(44)15-38(37,5)26(41)14-24(21(40)13-20)54-34-31(49)30(48)29(47)25(16-42)55-34/h20-35,42,44-50H,7-18H2,1-6H3/t20-,21?,22-,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-,34+,35-,37+,38-,39+,40+,41+/m0/s1 LVBLYMQWWGLBRE-KBPGRPEXSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@]4([C@@]5(C2C[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC114132 n.a. 5,7-dihydroxy-3,6,8-trimethoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 11383767 UNPD183196 C18H16O10 392.0743467 -3.3006 2.34 -0.149 2 5 155.14 4 3 28 0 InChI=1S/C18H16O10/c1-25-16-11(22)9-12(23)17(26-2)14(28-15(9)18(27-3)13(16)24)6-4-7(19)10(21)8(20)5-6/h4-5,19-22,24H,1-3H3 STOZTZBHYTVXHP-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1O)c(=O)c(c(o2)c1cc(O)c(c(c1)O)O)OC NPC114161 n.a. (8R,9R,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 11869537 7386 C18H22O2 270.1619799 0.0998 3.22 4.039 1 1 37.3 0 4 20 0 InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15+,16-,18-/m0/s1 DNXHEGUUPJUMQT-DFGXFYAUSA-N Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2([C@H]1CCC2=O)C NPC114184 n.a. [(2S,3R)-5-acetyl-6-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-3-yl] (Z)-2-methylbut-2-enoate 101609225 UNPD71354 C18H20O5 316.1310737 1.4474 2.89 2.433 3 1 72.83 5 2 23 0 InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-12(11(5)19)14(20)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3/b10-6-/t16-,17+/m0/s1 DECAFQNQVVPXBG-IRMRGROASA-N C/C=C(\C(=O)O[C@H]1[C@@H](Oc2c1cc(C(=O)C)c(c2)O)C(=C)C)/C NPC114195 n.a. 5316641 5458 C42H48O14 776.3044062 -0.7419 4.54 6.766 14 1 187.26 15 6 56 3 InChI=1S/C42H48O14/c1-22-29(51-23(2)43)20-41(39(6,7)49)32(22)33(52-24(3)44)35(53-25(4)45)40(8)30(54-37(47)27-15-11-9-12-16-27)19-31-42(21-50-31,56-26(5)46)34(40)36(41)55-38(48)28-17-13-10-14-18-28/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34?,35-,36-,40+,41-,42-/m0/s1 RKJDSDDVYHZEED-GSUSTLCMSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)C)[C@@H]([C@]1(C([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)c1ccccc1)OC(=O)C)C)OC(=O)C)C(O)(C)C NPC114201 n.a. UNPD74214 C15H12O6 288.0633881 -1.7445 2.45 -0.352 3 4 107.22 1 3 21 0 InChI=1S/C15H12O6/c16-8-1-3-15(20,4-2-8)13-7-11(19)14-10(18)5-9(17)6-12(14)21-13/h1-8,16-18,20H/t8-,15- BXZYQTCXZAHTCI-APXWNHPRSA-N O[C@@H]1C=C[C@](C=C1)(O)c1cc(=O)c2c(o1)cc(cc2O)O NPC114203 n.a. 2,7-dimethyloct-3-en-5-yne 316586 C10H16 136.1252005 2.204 2.56 4.576 0 0 0 1 0 10 0 InChI=1S/C10H16/c1-9(2)7-5-6-8-10(3)4/h5,7,9-10H,1-4H3 FGLNIYXXYPEICN-UHFFFAOYSA-N CC(C=CC#CC(C)C)C NPC11421 n.a. 7-(8-hydroxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-7-yl)-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-ol 5318907 UNPD19156 12391 C36H32N2O4 556.2362075 1.3382 4.76 5.652 2 4 90.5 1 8 42 1 InChI=1S/C36H32N2O4/c1-17-15-21-27-23(37-31(21)19-11-13-35(3,4)41-33(17)19)7-9-25(39)29(27)30-26(40)10-8-24-28(30)22-16-18(2)34-20(32(22)38-24)12-14-36(5,6)42-34/h7-16,37-40H,1-6H3 JUZFPCZRWOCBHX-UHFFFAOYSA-N Oc1ccc2c(c1c1c(O)ccc3c1c1cc(C)c4c(c1[nH]3)C=CC(O4)(C)C)c1cc(C)c3c(c1[nH]2)C=CC(O3)(C)C NPC114238 n.a. 24893889 1941 C47H78O19 946.5137303 -5.1143 4.54 1.789 19 12 307.37 10 9 66 2 InChI=1S/C47H78O19/c1-41(2)26(64-40-35(28(52)21(51)18-60-40)65-39-34(58)32(56)30(54)24(17-49)63-39)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(66-45)42(3,4)59)20(50)15-44(43,6)25(46)14-22(37(41)47)61-38-33(57)31(55)29(53)23(16-48)62-38/h20-40,48-59H,8-19H2,1-7H3/t20-,21+,22-,23+,24+,25?,26?,27?,28-,29+,30+,31-,32-,33+,34+,35+,36?,37?,38+,39-,40-,43+,44-,45?,46?,47?/m0/s1 FLPVEPQEIRRVKG-APXUDMAJSA-N OC[C@H]1O[C@@H](O[C@H]2CC3[C@]4(C)C[C@@H](C([C@@]4(C)CCC43C3(C2C(C)(C)C(CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C4)C2(C)CCC(O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC114240 n.a. UNPD227113 C19H18O6 342.1103383 -0.5478 2.89 1.698 2 1 82.06 4 3 25 0 InChI=1S/C19H18O6/c1-10-17(22)16-14(21)8-15(11-5-4-6-12(7-11)23-2)25-19(16)13(9-20)18(10)24-3/h4-7,9,15,22H,8H2,1-3H3/t15-/m0/s1 OCSJCFZXXRVYIN-HNNXBMFYSA-N COc1cccc(c1)[C@@H]1CC(=O)c2c(O1)c(C=O)c(c(c2O)C)OC NPC114241 n.a. MOL007730 C21H26O5 358.1780239 0.804 3.22 4.114 2 3 90.9 8 2 26 0 InChI=1S/C21H26O5/c1-13(2)4-6-15(7-5-14(3)21(24)25)16-10-20(26-12-16)18-11-17(22)8-9-19(18)23/h4,8-12,14-15,22-23H,5-7H2,1-3H3,(H,24,25)/t14-,15+/m1/s1 VCDSBBIDUCDNJF-CABCVRRESA-N CC(=CC[C@H](c1coc(c1)c1cc(O)ccc1O)CC[C@H](C(=O)O)C)C NPC114258 n.a. [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 10984606 UNPD166955 6586 C27H32O13 564.1842911 -3.7946 3 1.496 11 7 204.83 11 4 40 3 InChI=1S/C27H32O13/c28-17-8-6-15(10-18(17)29)7-9-20(30)38-13-27(35)14-39-26(24(27)34)37-12-19-21(31)22(32)23(33)25(40-19)36-11-16-4-2-1-3-5-16/h1-10,19,21-26,28-29,31-35H,11-14H2/b9-7+/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1 UMWARQXKAJGQSG-PSQHFRJVSA-N O=C(/C=C/c1ccc(c(c1)O)O)OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O NPC114262 n.a. (Z,4R)-4-hydroxynon-2-enoic acid 70698095 UNPD205199 C9H16O3 172.1099444 -1.4901 2.12 2.079 3 2 57.53 6 0 12 0 InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-8,10H,2-5H2,1H3,(H,11,12)/b7-6-/t8-/m1/s1 RLNIWODKAMVILO-NFXKFNAJSA-N CCCCC[C@H](/C=C\C(=O)O)O NPC114268 n.a. (4R)-5-hydroxy-4,8,8-trimethyl-9,10-dihydro-4H-pyrano[4,3-f]chromene-2,6-dione 91617751 UNPD14819 C15H16O5 276.0997736 0.104 2.56 2.077 5 1 72.83 0 3 20 0 InChI=1S/C15H16O5/c1-7-11-9(6-10(16)19-7)8-4-5-15(2,3)20-14(8)13(18)12(11)17/h6-7,17H,4-5H2,1-3H3/t7-/m1/s1 OSJKAGRXDVEZQO-SSDOTTSWSA-N O=C1O[C@H](C)C2=C(O)C(=O)C3=C(C2=C1)CCC(O3)(C)C NPC114269 n.a. UNPD193013 C28H26O15 602.1271701 -2.2223 2.89 1.606 11 7 254.65 13 3 43 3 InChI=1S/C28H26O15/c29-16-5-1-14(9-18(16)31)3-7-23(35)41-20-12-28(40,27(38)39)13-21(26(20)43-25(37)11-22(33)34)42-24(36)8-4-15-2-6-17(30)19(32)10-15/h1-10,20-21,26,29-32,40H,11-13H2,(H,33,34)(H,38,39)/b7-3+,8-4+/t20-,21-,26-,28+/m1/s1 DVTWOUGPAWPIGB-BJSQEOLHSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1OC(=O)CC(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC114281 n.a. UNPD226346 C13H16N2O6S 327.0650822 -4.0993 1.9 -2.417 8 2 149.54 5 2 22 0 InChI=1S/C13H16N2O6S/c1-6(16)10-8-5-9(22(21)4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-1/t6-,8+,10-,22+/m0/s1 OLJZNOCSKZHZQJ-OBDOLNNJSA-M C[C@@H]([C@@H]1C(=O)N2[C@@H]1CC(=C2C(=O)O)[S@](=O)C=CN=C(C)[O-])O NPC114289 n.a. UNPD17960 C27H42O4 430.3083098 0.0544 3.99 5.229 4 2 58.92 0 6 31 1 InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19+,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1 ORXKASWXOVPKDV-IEETXEGDSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C NPC114308 n.a. UNPD10340 C45H38O16 834.2159851 -6.948 4.65 1.85 3 13 290.68 5 9 61 1 InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t31-,34-,35-,40-,41-,42+,43+,44+/m0/s1 VYURQCQMACPHRC-QRTWKDGVSA-N Oc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)c2C[C@H](O)[C@H](Oc2c(c1O)[C@H]1[C@H](O)[C@H](Oc2c1ccc(c2)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)O NPC114318 n.a. (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,10S,12aS,14aR,14bR)-10-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid 101105728 2968 C54H86O25 1134.545818 -5.4862 4.65 1.636 25 15 411.43 13 9 79 3 InChI=1S/C54H86O25/c1-49(2)16-22-21-8-9-27-51(5)12-11-29(50(3,4)26(51)10-13-53(27,7)52(21,6)14-15-54(22,17-28(49)58)48(71)79-46-38(67)35(64)32(61)25(20-57)74-46)75-47-42(78-45-37(66)34(63)31(60)24(19-56)73-45)40(39(68)41(77-47)43(69)70)76-44-36(65)33(62)30(59)23(18-55)72-44/h8,22-42,44-47,55-68H,9-20H2,1-7H3,(H,69,70)/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,44-,45-,46-,47+,51-,52+,53+,54+/m0/s1 KBENXYXTLIQDHO-GYEKFMRNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@H](C2)O)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC114328 n.a. (3R)-4-(2,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid 11347588 24572 C15H19F2NO4 315.1282145 2.1571 2.34 3.793 5 2 79.12 7 1 22 0 InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-11(8-13(19)20)7-9-6-10(16)4-5-12(9)17/h4-6,11H,7-8H2,1-3H3,(H,18,21)(H,19,20)/t11-/m1/s1 DYAISPAQPPRCQC-LLVKDONJSA-N OC(=O)C[C@@H](Cc1cc(F)ccc1F)N=C(OC(C)(C)C)O NPC114336 n.a. 3034087 ZINC000101485632 23286 C20H30O2 302.2245802 1.3222 3.44 6.629 2 1 37.3 1 4 22 1 InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15-,16-,18+,19+,20+/m0/s1 NIKHGUQULKYIGE-SHAPNJEPSA-N C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C NPC114353 n.a. UNPD115878 C14H18O 202.1357652 -0.161 2.89 5.216 1 1 20.23 1 1 15 1 InChI=1S/C14H18O/c15-14-9-6-13(7-10-14,8-11-14)12-4-2-1-3-5-12/h1-5,15H,6-11H2/t13-,14+ KKATZNUAUKDUIL-OKILXGFUSA-N O[C@]12CC[C@](CC1)(CC2)c1ccccc1 NPC114361 n.a. UNPD227104 C16H22O12S 438.0831971 -2.8992 1.79 -1.886 12 5 197.66 5 3 29 1 InChI=1S/C16H22O12S/c1-2-6-7-3-10(29(22,23)24)27-14(21)8(7)5-25-15(6)28-16-13(20)12(19)11(18)9(4-17)26-16/h2,5-7,9-13,15-20H,1,3-4H2,(H,22,23,24)/t6-,7+,9-,10+,11-,12+,13-,15+,16+/m1/s1 JFZDRGIKDDDCCO-CLTNYIICSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@@H](OC2=O)S(=O)(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC114368 n.a. UNPD219572 C21H22O11 450.1162115 -3.7072 2.56 0.05 7 6 183.21 7 3 32 1 InChI=1S/C21H22O11/c1-30-14-6-9(2-5-12(14)23)16(25)17(26)11-4-3-10(7-13(11)24)31-21-20(29)19(28)18(27)15(8-22)32-21/h2-7,15,18-24,27-29H,8H2,1H3/t15-,18-,19+,20-,21-/m1/s1 YZVIGDQGNFPSCD-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)C(=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC114396 n.a. (5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one 3081930 UNPD21363 C15H18O2 230.1306798 2.5342 2.89 2.829 1 0 30.21 2 2 17 0 InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15-/m0/s1 ZVMJXSJCBLRAPD-ZFWWWQNUSA-N C=C[C@@]1(C)Cc2occ(c2C(=O)[C@@H]1C(=C)C)C NPC1144 n.a. 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene 577062 C15H24 204.1878008 3.2134 3.11 5.995 0 0 0 0 2 15 1 InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3 PUWNTRHCKNHSAT-UHFFFAOYSA-N CC1=CC2C(CC1)C(=CCCC2(C)C)C NPC114401 n.a. (4R)-4-hydroxy-4-methyl-2-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-2,5-dien-1-one 15545712 UNPD100065 C15H22O2 234.1619799 1.087 2.89 3.629 2 1 37.3 1 2 17 0 InChI=1S/C15H22O2/c1-13(2)7-5-8-15(13,4)11-10-14(3,17)9-6-12(11)16/h6,9-10,17H,5,7-8H2,1-4H3/t14-,15-/m1/s1 IAHVMQAYDBMMQB-HUUCEWRRSA-N O=C1C=C[C@@](C=C1[C@@]1(C)CCCC1(C)C)(C)O NPC114408 n.a. (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[(3S,4aS,6aR,6bS,8aR,9R,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 101905173 C48H74O17 922.4926009 -2.3105 4.87 6.18 17 10 290.43 6 8 65 3 InChI=1S/C48H74O17/c1-19-26(50)27(51)29(53)34(62-19)23-18-43(2,3)17-22-21-16-24(49)39-46(7)12-10-20(44(4,5)25(46)11-13-48(39,9)47(21,8)15-14-45(22,23)6)35-36(31(55)32(56)37(63-35)40(58)59)64-42-33(57)28(52)30(54)38(65-42)41(60)61/h16,19-20,22-23,25-39,42,50-57H,10-15,17-18H2,1-9H3,(H,58,59)(H,60,61)/t19-,20+,22-,23-,25-,26-,27+,28-,29+,30-,31-,32-,33+,34-,35-,36+,37-,38-,39+,42+,45+,46-,47+,48+/m0/s1 UOTLMOOIQUPIIK-DPUIHJKZSA-N C[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O)[C@@H]1CC(C)(C)C[C@@H]2[C@@]1(C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O)O)C NPC114409 n.a. UNPD218739 C22H32O3 344.2351449 2.4657 3.55 3.716 3 0 43.37 4 2 25 0 InChI=1S/C22H32O3/c1-15(2)19-13-21(24)22(5)12-11-16(3)7-6-8-18(9-10-20(19)22)14-25-17(4)23/h9,11,19-20H,1,6-8,10,12-14H2,2-5H3/b16-11+,18-9-/t19-,20+,22-/m1/s1 RCULWIZJLHJEOJ-RWMGPKRWSA-N CC(=O)OC/C/1=C\C[C@H]2[C@H](CC(=O)[C@]2(C)C/C=C(/CCC1)\C)C(=C)C NPC114430 n.a. (2S,4R,4aR,8aS)-2-bromo-4,8a-dimethyl-6-propan-2-yl-1,2,3,4,7,8-hexahydronaphthalen-4a-ol 21587479 UNPD27678 C15H25BrO 300.1088775 1.7867 2.89 4.203 1 1 20.23 1 2 17 0 InChI=1S/C15H25BrO/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h8,10-11,13,17H,5-7,9H2,1-4H3/t11-,13+,14+,15+/m1/s1 XWIMVZOTFMQQMT-UNQGMJICSA-N Br[C@H]1C[C@@H](C)[C@@]2([C@@](C1)(C)CCC(=C2)C(C)C)O NPC114454 n.a. 441784 C25H34O9 478.2202827 -1.5035 3.22 1.317 9 3 139.59 4 5 34 0 InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13+,15-,16-,17-,18-,19-,22-,23-,24+,25+/m1/s1 GCIFFNDSOLTCAI-FPUKFSPFSA-N CCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)C NPC114458 n.a. 1-deuterio-2,3-dimethoxybenzene 10464398 22373 C8H10O2 138.0680796 -0.1036 2.12 1.908 0 0 18.46 2 1 10 0 InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3/i5D ABDKAPXRBAPSQN-UICOGKGYSA-N COc1c(OC)cccc1[2H] NPC114470 n.a. [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 24825675 ZINC000253529433 C48H78O20 974.5086449 -5.4941 4.54 1.67 20 13 335.44 10 8 68 2 InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42+,44-,45+,46-,47-,48+/m1/s1 BNMGUJRJUUDLHW-HCZMHFOYSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC114478 n.a. 2-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-5-methoxyphenol 5319664 C21H22O4 338.1518092 0.2683 3.33 3.726 0 1 47.92 2 4 25 0 InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3 ZZAIPFIGEGQNHP-UHFFFAOYSA-N COc1ccc(c(c1)O)C1COc2c(C1)ccc1c2C=CC(O1)(C)C NPC1145 n.a. (3R)-3-[(2R)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene 102426665 UNPD126817 C15H24 204.1878008 3.1924 3.11 6.399 0 0 0 4 1 15 1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15-/m1/s1 PHWISBHSBNDZDX-HUUCEWRRSA-N C[C@@H]([C@H]1CCC(=C)C=C1)CCC=C(C)C NPC114519 n.a. 4,7,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene 524129 40793 C15H24O 220.1827154 2.4043 3 4.314 1 0 12.53 0 2 16 0 InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3 QTGAEXCCAPTGLB-UHFFFAOYSA-N CC1=CCC(C)(C)C=CCC2(C(CC1)O2)C NPC114520 n.a. (3S,3aS,5aS,6S,9R,9aS,10aR)-5a,9,10a-trimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydro-1H-benzo[f]azulene-6,9-diol 24862125 UNPD108392 C20H34O2 306.2558803 1.7038 3.44 5.481 2 2 40.46 1 3 22 1 InChI=1S/C20H34O2/c1-13(2)14-6-9-18(3)12-16-19(4,10-7-15(14)18)17(21)8-11-20(16,5)22/h14-17,21-22H,1,6-12H2,2-5H3/t14-,15+,16+,17+,18-,19+,20-/m1/s1 QLUDHIWOXIXFCY-OSIAAWHGSA-N CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@]1([C@H](C2)[C@](C)(O)CC[C@@H]1O)C)C NPC114526 n.a. (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol 53266 ZINC000005764767 C19H23NO3 314.1756186 -1.9325 3.11 2.284 0 2 49.69 3 3 23 0 InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1 CLWOXNLVWMXBRD-QGZVFWFLSA-O COc1cc2CC[N+]([C@@H](c2cc1O)Cc1ccc(cc1)O)(C)C NPC114529 n.a. [5-[4-(methylcarbamoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl N-methylcarbamate 545706 C13H19N5O5 325.1386187 -1.6908 1.79 1.02 10 3 131.83 5 2 23 0 InChI=1S/C13H19N5O5/c1-14-11(19)16-9-5-6-18(12(20)17-9)10-4-3-8(23-10)7-22-13(21)15-2/h5-6,8,10H,3-4,7H2,1-2H3,(H,15,21)(H2,14,16,17,19,20) FTYMTYHJBHKLPD-UHFFFAOYSA-N CN=C(OCC1CCC(O1)n1ccc(=NC(=NC)O)nc1O)O NPC114539 n.a. [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 5317343 7770 C29H32O12 572.1893765 -2.4884 3.33 0.223 8 5 189.28 9 4 41 0 InChI=1S/C29H32O12/c1-13-8-18(33)24(27-23(13)19(34)11-16(39-27)9-14(2)31)28-29(26(37)25(36)21(12-30)40-28)41-22(35)7-5-15-4-6-17(32)20(10-15)38-3/h4-8,10,16,21,25-26,28-30,32-33,36-37H,9,11-12H2,1-3H3/b7-5+/t16?,21-,25-,26+,28+,29-/m1/s1 URPBWFLWFIMWFY-XLHMIKJUSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O)c1c(O)cc(c2c1OC(CC(=O)C)CC2=O)C NPC114549 n.a. (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 102004835 ZINC000252463678 8410 C42H70O12 766.4867277 -0.1823 4.76 5.335 12 8 198.76 8 6 54 3 InChI=1S/C42H70O12/c1-20(2)11-10-12-21(3)23-13-16-41(8)29(23)24(44)17-27-40(7)15-14-28(45)39(5,6)36(40)25(18-42(27,41)9)52-38-35(33(49)31(47)26(19-43)53-38)54-37-34(50)32(48)30(46)22(4)51-37/h11-12,22-38,43-50H,10,13-19H2,1-9H3/b21-12-/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,38+,40+,41+,42+/m0/s1 QOMBXPYXWGTFNR-KRPFXEAISA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C\CC=C(C)C)/C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC114577 n.a. (E)-3-(4-methoxyphenyl)prop-2-enehydrazide 5882350 33341 C10H12N2O2 192.0898776 -0.3678 2.12 2.088 3 2 67.84 3 1 14 0 InChI=1S/C10H12N2O2/c1-14-9-5-2-8(3-6-9)4-7-10(13)12-11/h2-7H,11H2,1H3,(H,12,13)/b7-4+ CCYALDKPIYPMMJ-QPJJXVBHSA-N COc1ccc(cc1)/C=C/C(=NN)O NPC114590 n.a. (4R)-4-[(3R)-3-hydroxybutyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 101450242 UNPD196400 C19H32O8 388.209718 -1.9676 2.67 -0.248 8 5 136.68 7 2 27 0 InChI=1S/C19H32O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13+,14-,15-,16+,17-,18-/m1/s1 UYNYLGFPCBCXQG-IRDDYGQGSA-N OC[C@H]1O[C@@H](OCC2=CC(=O)CC([C@H]2CC[C@H](O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC11461 n.a. 6-hydroxy-4,5-dimethyl-2-oxo-1,4,5,6-tetrahydropyrrolo[1,2-d][1,4]oxazocine-9-carbaldehyde 5316599 5266 C12H15NO4 237.100108 -0.8485 2.23 1.11 5 1 68.53 1 2 17 0 InChI=1S/C12H15NO4/c1-7-8(2)17-11(15)5-13-9(6-14)3-4-10(13)12(7)16/h3-4,6-8,12,16H,5H2,1-2H3 BJGONNCLQGPBIC-UHFFFAOYSA-N CC1C(O)c2ccc(n2CC(=O)OC1C)C=O NPC114610 n.a. UNPD133029 C25H26O4 390.1831093 1.6419 3.77 5.609 1 1 55.76 4 4 29 1 InChI=1S/C25H26O4/c1-16(2)8-7-12-25(3)13-11-18-21(29-25)15-22-23(24(18)27)19(26)14-20(28-22)17-9-5-4-6-10-17/h4-6,8-11,13,15,20,27H,7,12,14H2,1-3H3/t20-,25-/m0/s1 VZUIBLOZHYYUON-CPJSRVTESA-N CC(=CCC[C@@]1(C)C=Cc2c(O1)cc1c(c2O)C(=O)C[C@H](O1)c1ccccc1)C NPC114616 n.a. (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-[2-[12-hydroxy-4,4,8,10,14-pentamethyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol 45479307 9133 C48H82O18 946.5501158 -2.7058 4.76 4.21 18 12 298.14 13 7 66 3 InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23?,24?,25-,26-,27-,28?,29?,30?,31?,32-,33-,34-,35+,36+,37-,38-,39-,40+,41?,42?,43?,45?,46?,47?,48?/m1/s1 ZRBFCAALKKNCJG-ZHPYXWCCSA-N OC[C@H]1OC(OC[C@H]2OC(OC(C3CCC4(C3C(O)CC3C4(C)CCC4C3(C)CCC(C4(C)C)OC3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)(CCC=C(C)C)C)[C@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC114622 n.a. (2S,3S)-3-ethyl-5,7-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 25243492 UNPD77442 C17H22O10 386.1212969 -3.7949 2.23 -1.233 7 6 166.14 4 3 27 1 InChI=1S/C17H22O10/c1-2-7-12(21)11-8(20)3-6(19)4-9(11)25-16(7)27-17-15(24)14(23)13(22)10(5-18)26-17/h3-4,7,10,13-20,22-24H,2,5H2,1H3/t7-,10-,13-,14+,15-,16+,17+/m1/s1 RQDSCOMPNVFHRV-ILMOZJESSA-N OC[C@H]1O[C@@H](O[C@@H]2Oc3cc(O)cc(c3C(=O)[C@H]2CC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC114627 n.a. icos-9-enoic acid 94159 UNPD228514 C20H38O2 310.2871805 -2.9187 3.44 9.33 2 1 37.3 17 0 22 2 InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22) LQJBNNIYVWPHFW-UHFFFAOYSA-N CCCCCCCCCCC=CCCCCCCCC(=O)O NPC114633 n.a. ethyl (E)-2-methylbut-2-enoate 5281163 UNPD75885 33186 C7H12O2 128.0837296 1.6153 2.01 1.661 2 0 26.3 3 0 9 0 InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+ OAPHLAAOJMTMLY-GQCTYLIASA-N CCOC(=O)/C(=C/C)/C NPC114642 n.a. [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 102000760 C30H38O16 654.2159851 -4.6556 3 -1.142 12 9 254.52 12 4 46 3 InChI=1S/C30H38O16/c1-13-23(37)24(38)25(39)30(43-13)46-28-26(40)29(42-12-19(35)15-5-7-16(32)18(34)10-15)44-21(11-31)27(28)45-22(36)8-4-14-3-6-17(33)20(9-14)41-2/h3-10,13,19,21,23-35,37-40H,11-12H2,1-2H3/b8-4+/t13-,19?,21+,23-,24+,25+,26+,27+,28+,29+,30-/m0/s1 OPDKYSOLCSZWCM-SPXXLUKTSA-N OC[C@H]1O[C@@H](OCC(c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC114648 n.a. 101198725 UNPD47352 C29H24O13 582.1373409 -5.0886 3.22 1.361 6 10 209.76 5 6 42 1 InChI=1S/C29H24O13/c30-10-21-24(36)25(37)26(38)29(41-21)42-28-15-9-18(11-1-3-13(31)4-2-11)39-19-7-14(32)8-20(22(15)19)40-27(28)12-5-16(33)23(35)17(34)6-12/h1-9,21,24-26,29-30,36-38H,10H2,(H4-,31,32,33,34,35)/p+1/t21-,24-,25+,26-,29+/m1/s1 OQMUNTFARKWJSI-RKVVMDMESA-O OC[C@H]1O[C@@H](OC2=C(Oc3c4c2cc([o+]c4cc(c3)O)c2ccc(cc2)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC114665 n.a. UNPD41523 C24H37NO4 403.2722587 -1.0149 3.55 0.43 5 0 48 5 5 29 0 InChI=1S/C24H37NO4/c1-5-25-13-22(15-27-2)10-8-20(29-4)24(14-25)18(22)7-6-9-23-12-17(28-3)16(21(23)26)11-19(23)24/h7,16-17,19-20H,5-6,8-15H2,1-4H3/t16-,17+,19-,20+,22+,23-,24-/m1/s1 JIGBEEFQBURCMS-RQKDDVTJSA-N COC[C@]12CC[C@@H]([C@@]3(C2=CCC[C@]24[C@H]3C[C@@H](C4=O)[C@H](C2)OC)CN(C1)CC)OC NPC114667 n.a. [(1S,4R)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 22831486 C12H20O2 196.1463299 1.3879 2.56 3.052 2 0 26.3 2 2 14 0 InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10?,12+/m0/s1 JUWUWIGZUVEFQB-VXFCFVAISA-N CC(=O)OC1[C@]2(C)CC[C@H](C1(C)C)C2 NPC11467 n.a. [(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate 11422787 UNPD163229 C38H34O16 746.184685 -3.5594 3.88 3.461 8 7 256.04 16 5 54 2 InChI=1S/C38H34O16/c1-50-36(47)29(15-18-3-8-22(39)26(43)13-18)52-31(46)12-7-20-5-11-25(42)35-32(20)33(34(54-35)21-6-10-24(41)28(45)17-21)38(49)53-30(37(48)51-2)16-19-4-9-23(40)27(44)14-19/h3-14,17,29-30,33-34,39-45H,15-16H2,1-2H3/b12-7+/t29-,30-,33+,34-/m1/s1 DHYLGBJCEGEBGQ-QHIXFNMVSA-N COC(=O)[C@@H](Cc1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c2c1[C@H](C(=O)O[C@@H](C(=O)OC)Cc1ccc(c(c1)O)O)[C@H](O2)c1ccc(c(c1)O)O)O NPC114674 n.a. ZINC000014689114 C18H13N3O2 303.1007767 -1.093 2.89 3.416 5 2 68.69 0 5 23 0 InChI=1S/C18H13N3O2/c22-15-9-12-10-5-1-3-7-13(10)19-16(12)17-20-14-8-4-2-6-11(14)18(23)21(15)17/h1-8,15,19,22H,9H2/t15-/m1/s1 DPDVXGJNOSVWGA-OAHLLOKOSA-N O[C@@H]1Cc2c3ccccc3[nH]c2c2n1c(=O)c1ccccc1n2 NPC114679 n.a. (1S,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid 21604186 UNPD169268 C30H50O4 474.3709101 1.5368 4.32 8.025 4 3 77.76 1 5 34 1 InChI=1S/C30H50O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h18-23,31-32H,8-17H2,1-7H3,(H,33,34)/t18-,19+,20-,21+,22+,23+,27+,28-,29-,30+/m1/s1 WBFQJRAHTVDUSX-AUWMGWOZSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C)C NPC114685 n.a. [(3aS,4R,9S,10aS)-2,6-diamino-9,10,10-trihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate 60135304 UNPD17571 C10H17N7O5 315.1291166 -1.9387 1.24 0.726 12 10 201.03 3 3 22 2 InChI=1S/C10H17N7O5/c11-6-15-5-3(2-22-8(13)19)14-7(12)17-1-4(18)10(20,21)9(5,17)16-6/h3-5,18,20-21H,1-2H2,(H2,12,14)(H2,13,19)(H3,11,15,16)/t3-,4-,5-,9-/m0/s1 IQOJXRIZTPZJOY-LJRZAWCWSA-N N=C1N[C@@H]2[C@]3(N1)N(C[C@@H](C3(O)O)O)C(=N)N[C@H]2COC(=N)O NPC114687 n.a. UNPD178152 C21H30O3 330.2194948 -0.8616 3.44 2.539 3 2 57.53 2 4 24 0 InChI=1S/C21H30O3/c1-13(23)17-5-6-18-16-4-3-14-11-15(24)7-10-21(14,12-22)19(16)8-9-20(17,18)2/h3,5,15-16,18-19,22,24H,4,6-12H2,1-2H3/t15-,16+,18+,19+,20+,21+/m0/s1 QAGRSHUMAXNJMZ-MCWKFYIRSA-N OC[C@]12CC[C@@H](CC1=CC[C@H]1[C@H]2CC[C@]2([C@@H]1CC=C2C(=O)C)C)O NPC114690 n.a. (2R)-2-[(1R,2R,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid 21631198 ZINC000095909413 C15H24O4 268.1674592 -0.2132 2.67 2.499 4 1 71.44 6 1 19 0 InChI=1S/C15H24O4/c1-9-4-6-13(11(3)15(18)19)14(8-16)12(9)7-5-10(2)17/h8-9,11-14H,4-7H2,1-3H3,(H,18,19)/t9-,11-,12+,13+,14-/m1/s1 DMZHAADYDKDPOU-QKGWFMCXSA-N O=C[C@H]1[C@@H](CC[C@H]([C@@H]1CCC(=O)C)C)[C@H](C(=O)O)C NPC114697 n.a. ZINC000095909653 C36H58O10 650.4029981 -0.8292 4.32 4.638 10 7 177.14 4 6 46 1 InChI=1S/C36H58O10/c1-31(2)12-14-36(30(44)46-29-26(41)25(40)24(39)20(17-37)45-29)15-13-34(6)18(23(36)28(31)43)8-9-22-33(5)16-19(38)27(42)32(3,4)21(33)10-11-35(22,34)7/h8,19-29,37-43H,9-17H2,1-7H3/t19-,20-,21-,22-,23-,24-,25+,26-,27+,28+,29+,33+,34-,35-,36+/m1/s1 CUOZRGBQTOSWAY-SRVGRMQBSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC([C@H]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@H]2[C@]4(C)C[C@H]([C@@H](C2(C)C)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC114699 n.a. (3S,6S,9S,12S,15S)-12-benzyl-15-[(2R)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone 44566559 ZINC000049888755 C35H48N6O7 664.3584479 -1.0359 3.88 5.805 12 7 215.77 8 3 48 3 InChI=1S/C35H48N6O7/c1-6-21(4)30-35(48)40-28(17-23-10-8-7-9-11-23)34(47)38-26(16-20(2)3)33(46)39-27(18-24-12-14-25(42)15-13-24)32(45)37-22(5)31(44)36-19-29(43)41-30/h7-15,20-22,26-28,30,42H,6,16-19H2,1-5H3,(H,36,44)(H,37,45)(H,38,47)(H,39,46)(H,40,48)(H,41,43)/t21-,22+,26+,27+,28+,30+/m1/s1 XSRPBBXFWVVZRV-UXLLXDSKSA-N CC[C@H]([C@@H]1N=C(O)CN=C(O)[C@H](C)N=C(O)[C@@H](N=C([C@@H](N=C([C@@H](N=C1O)Cc1ccccc1)O)CC(C)C)O)Cc1ccc(cc1)O)C NPC11470 n.a. [(1R,4E,7E)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-yl] acetate 5318106 31123 C17H26O2 262.1932801 3.3781 3.11 4.695 2 0 26.3 2 1 19 0 InChI=1S/C17H26O2/c1-13-8-6-10-14(2)16(19-15(3)18)12-17(4,5)11-7-9-13/h7-8,11,16H,2,6,9-10,12H2,1,3-5H3/b11-7+,13-8+/t16-/m1/s1 OHQVPALDBPHRKN-KRGQLDPDSA-N CC(=O)O[C@@H]1CC(C)(C)/C=C/C/C(=C/CCC1=C)/C NPC114702 n.a. 101389368 UNPD4936 C29H50O 414.3861662 1.3291 4.54 11.549 1 1 20.23 6 3 30 1 InChI=1S/C29H50O/c1-7-23(20(2)3)13-11-21(4)27-10-8-9-24-14-15-25-19-26(30)17-18-29(25,6)28(24)16-12-22(27)5/h8-9,16,20-27,30H,7,10-15,17-19H2,1-6H3/b9-8+,28-16+/t21-,22+,23-,24-,25+,26+,27-,29+/m1/s1 HKYYLANUJNZBFK-CDFWENNQSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1C/C=C/[C@H]2/C(=C\C[C@@H]1C)/[C@@]1(C)CC[C@@H](C[C@@H]1CC2)O)C NPC114705 n.a. [(2R,3R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 45358104 23935 C29H36O15 624.2054205 -4.2978 3 -0.202 11 9 245.29 11 4 44 3 InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27?,28+,29-/m0/s1 FBSKJMQYURKNSU-RGPIVSQRSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H](C([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC114707 n.a. 100952394 31971 C35H42O10 622.2777975 0.6099 4.21 5.088 10 1 134.66 10 3 45 1 InChI=1S/C35H42O10/c1-19-26(45-27(39)14-13-24-11-9-8-10-12-24)15-16-33(6)28(19)30(42-21(3)36)25-17-35(40)20(2)29(34(25,7)18-41-35)31(43-22(4)37)32(33)44-23(5)38/h8-14,25-26,28,30-32,40H,1,15-18H2,2-7H3/b14-13+/t25-,26-,28-,30+,31+,32-,33+,34+,35+/m0/s1 CEAAWQZVSISBFI-RIFBCAEBSA-N CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C([C@]3(C[C@@H]1[C@@]2(C)CO3)O)C)OC(=O)C)OC(=O)/C=C/c1ccccc1 NPC114710 n.a. 16169194 UNPD154146 C68H48O44 1568.151845 -12.8142 4.1 -2.137 20 25 743.84 9 13 112 2 InChI=1S/C68H48O44/c69-10-29-45(86)55-57(109-64(99)17-7-25(75)42(83)50(91)35(17)33-15(62(97)107-55)5-23(73)40(81)48(33)89)67(104-29)112-66(101)19-9-27(77)44(85)52(93)53(19)103-28-2-12(1-20(70)37(28)78)59(94)111-68-58-56(108-63(98)16-6-24(74)41(82)49(90)34(16)36-18(65(100)110-58)8-26(76)43(84)51(36)92)54-30(105-68)11-102-60(95)13-3-21(71)38(79)46(87)31(13)32-14(61(96)106-54)4-22(72)39(80)47(32)88/h1-9,29-30,45,54-58,67-93H,10-11H2/t29-,30-,45-,54-,55+,56+,57-,58-,67-,68-/m1/s1 JTLKOBJLOBOCLO-CMZHIDETSA-N OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2Oc2cc(cc(c2O)O)C(=O)O[C@H]2O[C@@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@H]3[C@H]3[C@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)O3)cc(c(c2O)O)O)O)O)cc(O)c(c4O)O)O)O)O)O)[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(O)c(c1O)O)O)O NPC114718 n.a. (4aS,8aS,9aS)-9a-hydroxy-3,8a-dimethyl-5-methylidene-4,4a,6,9-tetrahydrobenzo[f][1]benzofuran-2-one 101938021 ZINC000070451215 C15H18O3 246.1255944 2.013 2.78 1.945 3 1 46.53 0 3 18 0 InChI=1S/C15H18O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h4,6,11,17H,1,5,7-8H2,2-3H3/t11-,14+,15-/m0/s1 VMGUBSLDEXOUMH-GLQYFDAESA-N C=C1CC=C[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1(C2)O)C NPC114721 n.a. 11025386 C20H17NO7 383.1005019 -1.478 2.78 0.839 4 1 94.53 2 5 28 0 InChI=1S/C20H17NO7/c1-25-13-4-3-12-16(17(13)26-2)19(23)21-6-5-10-7-14-15(28-9-27-14)8-11(10)18(22)20(12,21)24/h3-4,7-8,24H,5-6,9H2,1-2H3 DJCOYPJXFKNBCF-UHFFFAOYSA-N COc1c(OC)ccc2c1C(=O)N1C2(O)C(=O)c2c(CC1)cc1c(c2)OCO1 NPC114746 n.a. UNPD4595 C31H22O9 538.1263823 -2.0214 3.88 3.52 4 5 161.59 3 6 40 0 InChI=1S/C31H22O9/c1-12-6-16-24(18-10-14(40-2)11-22(35)28(18)30(37)26(16)20(33)7-12)23-15-4-3-5-19(32)25(15)29(36)27-17(23)8-13(31(38)39)9-21(27)34/h3-11,23-24,32-35H,1-2H3,(H,38,39)/t23-,24+/m0/s1 NJQDJYRXLQEGRB-BJKOFHAPSA-N COc1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O)c1c(C2=O)c(O)cc(c1)C NPC114762 n.a. (3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 101029447 C70H104O33 1472.645986 -7.32 5.53 -0.182 31 17 515.11 22 11 103 3 InChI=1S/C70H104O33/c1-29-54(100-58-49(83)45(79)39(27-93-58)98-60-50(84)46(80)43(77)36(24-71)95-60)48(82)52(86)59(94-29)101-56-53(87)55(99-42(76)14-10-30-9-12-34(91-7)35(21-30)92-8)38(26-73)97-62(56)103-64(90)69-18-17-65(2,3)22-32(69)31-11-13-40-66(4)23-33(75)57(102-61-51(85)47(81)44(78)37(25-72)96-61)68(6,63(88)89)41(66)15-16-67(40,5)70(31,28-74)20-19-69/h9-12,14,21,29,32-33,36-41,43-62,71-75,77-87H,13,15-20,22-28H2,1-8H3,(H,88,89)/b14-10+/t29-,32-,33?,36+,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68-,69-,70-/m0/s1 MRSHPDATVKYNQD-IKTZDINBSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC([C@@H]([C@@]4(C)C(=O)O)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)CO)[C@@H]([C@H]([C@H]1OC(=O)/C=C/c1ccc(c(c1)OC)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O NPC114764 n.a. 16217634 C15H24 204.1878008 1.8468 3.11 6.444 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3/t11?,12?,13?,15-/m0/s1 PDSNLYSELAIEBU-WOFVOEOOSA-N C=C1C2CCC3[C@@]1(C)CCCC(C23)(C)C NPC114772 n.a. 3-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-3-(3-methylbut-2-enyl)phenoxy]-2,3,5,7-tetrahydroxy-2-(4-hydroxyphenyl)chromen-4-one 13914153 17585 C36H30O14 686.1635556 -3.2325 3.88 2.86 5 8 232.9 7 6 50 1 InChI=1S/C36H30O14/c1-16(2)4-9-21-22(32-33(47-3)31(43)28-23(40)12-19(38)14-26(28)48-32)10-11-25(30(21)42)49-36(46)34(44)29-24(41)13-20(39)15-27(29)50-35(36,45)17-5-7-18(37)8-6-17/h4-8,10-15,37-42,45-46H,9H2,1-3H3 JTYQTVPZTBVCSU-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1CC=C(C)C)O)OC1(O)C(=O)c2c(O)cc(cc2OC1(O)c1ccc(cc1)O)O NPC114784 n.a. 6,6-dimethylbicyclo[3.1.1]heptan-4-one 32735 17394 C9H14O 138.1044651 0.5524 2.34 1.926 1 0 17.07 0 1 10 0 InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3 XZFDKWMYCUEKSS-UHFFFAOYSA-N O=C1CCC2CC1C2(C)C NPC114788 n.a. methyl (1R,4aR,7R,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 53297356 8230 C17H24O11 404.1318616 -3.6298 2.12 -2.551 11 6 175.37 6 3 28 2 InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17-/m0/s1 XJMPAUZQVRGFRE-HPWCAOHFSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@H]3[C@@H]2[C@@](O)(CO)C=C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC1148 n.a. (1R,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol 151108 ZINC000004097492 C7H14O6 194.0790382 -2.6557 1.57 -1.797 6 5 110.38 1 1 13 0 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5+,6+,7?/m0/s1 DSCFFEYYQKSRSV-MBXCVVGISA-N COC1[C@H](O)[C@@H](O)C([C@@H]([C@H]1O)O)O NPC114818 n.a. ZINC000070455628 C21H20O10 432.1056468 -1.8432 2.67 -0.554 8 5 170.82 8 3 31 0 InChI=1S/C21H20O10/c1-9-5-11-16(12(23)6-9)21(29)17-10(18(11)26)3-2-4-15(17)31-30-8-14(25)20(28)19(27)13(24)7-22/h2-7,13-14,19-20,23-25,27-28H,8H2,1H3/t13-,14+,19+,20+/m0/s1 FQYRHGOEXPNEIB-TUGJPZLJSA-N O=C[C@@H]([C@H]([C@@H]([C@@H](COOc1cccc2c1C(=O)c1c(C2=O)cc(cc1O)C)O)O)O)O NPC114822 n.a. (1R,3aR,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol 11876093 UNPD48942 C30H50O 426.3861662 3.2313 4.65 11.901 1 1 20.23 1 5 31 1 InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23-,24-,25+,27+,28-,29+,30+/m0/s1 MQYXUWHLBZFQQO-CDYUOMGPSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC114834 n.a. UNPD26149 C32H52O6 532.3763894 -0.4315 4.32 7.649 6 2 100.9 8 4 38 1 InChI=1S/C32H52O6/c1-8-20(35)15-27(37)38-22-16-25-31(6)14-11-23-29(4,9-2)12-10-13-30(23,5)24(31)17-26(36)32(25,7)21(18-33)28(22)19(3)34/h18,20-26,28,35-36H,8-17H2,1-7H3/t20-,21-,22+,23-,24+,25-,26+,28-,29+,30-,31+,32+/m0/s1 WSRCYAVUDSOXNB-NPNFASJZSA-N CC[C@@H](CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@@H]1C(=O)C)C=O)(C)[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@@]2(C)CC)O NPC114838 n.a. (3R)-3-butyl-3H-2-benzofuran-1-one 9990075 ZINC000001547195 C12H14O2 190.0993797 -0.9542 2.56 4.211 2 0 26.3 3 2 14 0 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3/t11-/m1/s1 HJXMNVQARNZTEE-LLVKDONJSA-N CCCC[C@H]1OC(=O)c2c1cccc2 NPC11487 n.a. (Z)-octadec-13-enal 5364497 ZINC000033840740 29587 C18H34O 266.2609657 -2.2953 3.33 8.606 1 0 17.07 15 0 19 2 InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5- QIRGIHPYVVKWTO-WAYWQWQTSA-N O=CCCCCCCCCCCC/C=C\CCCC NPC114870 n.a. [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-9-(hydroxymethyl)-10-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 3081212 7994 C58H94O26 1206.603333 -6.3315 4.98 1.655 26 15 412.82 14 10 84 3 InChI=1S/C58H94O26/c1-24-34(64)37(67)41(71)48(77-24)83-46-44(81-47-40(70)35(65)27(62)21-75-47)28(63)22-76-51(46)80-33-11-12-54(4)31(55(33,5)23-61)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-50-43(73)39(69)45(30(20-60)79-50)82-49-42(72)38(68)36(66)29(19-59)78-49/h8,24,26-51,59-73H,9-23H2,1-7H3/t24-,26+,27+,28-,29+,30+,31?,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44-,45+,46+,47+,48-,49-,50-,51-,54-,55?,56+,57+,58-/m0/s1 UODCQSBZHQZMEW-NDVYAFTQSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CCC2[C@]4(C)CC[C@@H](C2(C)CO)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC114871 n.a. (3S)-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one 71361396 ZINC000014682762 C15H20O3 248.1412445 1.2306 2.78 1.624 3 2 57.53 2 2 18 0 InChI=1S/C15H20O3/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,16-17H,5-6H2,1-4H3/t13-/m0/s1 FITSCHPIOGIYJY-ZDUSSCGKSA-N OCCc1c(C)cc2c(c1C)C(=O)C([C@H]2O)(C)C NPC114881 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (Z,1E)-5-methylsulfinyl-N-sulfooxypent-4-enimidothioate 9548614 C12H21NO10S3 435.0327589 -2.1186 1.24 -3.082 9 5 236.07 9 1 26 0 InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3-,13-8+/t7-,9-,10+,11-,12+,25?/m1/s1 ZFLXCZJBYSPSKU-YZTZLAFVSA-N OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/CC/C=C\S(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC114888 n.a. (1R,2S,4E,7S,9R,11R)-2,7,9-trihydroxy-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-en-6-one 102380141 UNPD157351 C15H24O5 284.1623739 0.1457 2.56 -0.031 5 3 90.29 0 2 20 0 InChI=1S/C15H24O5/c1-13(2)6-5-10(17)14(3,19)7-9(16)8-15(4)12(20-15)11(13)18/h5-6,9,11-12,16,18-19H,7-8H2,1-4H3/b6-5+/t9-,11-,12-,14+,15-/m1/s1 SSBCAWGUNPCQOK-QFKJDBPDSA-N O[C@@H]1C[C@](C)(O)C(=O)/C=C/C([C@@H]([C@@H]2[C@](C1)(C)O2)O)(C)C NPC11489 n.a. (2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-one 6432305 UNPD121246 C10H16O 152.1201151 1.4248 2.45 2.096 1 0 17.07 1 1 11 0 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 RMIANEGNSBUGDJ-DTWKUNHWSA-N C[C@H]1CC[C@@H](C(=O)C1)C(=C)C NPC114920 n.a. 24883993 C20H24O10 424.136947 -1.3181 2.56 0.146 10 3 148.82 1 6 30 0 InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9?,10+,11+,15+,17?,18?,19-,20-/m1/s1 SQOJOAFXDQDRGF-GEBJGAAZSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2O)[C@H](OC3=O)CC(C24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C NPC114924 n.a. methyl docosanoate 13584 ZINC000070455483 40521 C23H46O2 354.3497807 -5.3747 3.77 11.305 2 0 26.3 21 0 25 2 InChI=1S/C23H46O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h3-22H2,1-2H3 QSQLTHHMFHEFIY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OC NPC114928 n.a. UNPD12792 C39H62O13 738.419042 -3.2898 4.32 2.436 13 7 196.99 5 8 52 2 InChI=1S/C39H62O13/c1-17-8-11-39(47-16-17)18(2)28-25(52-39)14-24-22-7-6-20-12-21(41)13-27(38(20,5)23(22)9-10-37(24,28)4)50-36-34(32(45)30(43)26(15-40)49-36)51-35-33(46)31(44)29(42)19(3)48-35/h6,17-19,21-36,40-46H,7-16H2,1-5H3/t17-,18+,19+,21-,22+,23-,24+,25+,26-,27-,28+,29+,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-/m1/s1 GHUUTEXYFBCKSM-RGVGNBCESA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@H]4[C@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CC[C@H](CO2)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC114942 n.a. (2R)-3-[(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-2-yl]-2-methyl-2H-furan-5-one 25232022 UNPD167743 C48H74O19 954.4824301 -3.6611 4.65 0.735 19 5 246.05 13 8 67 2 InChI=1S/C48H74O19/c1-21-28(15-35(51)59-21)47(5)13-12-27-26(45(47)55)11-10-25-14-30(29(50)19-48(25,27)6)63-36-16-31(56-7)42(22(2)60-36)65-37-17-32(57-8)43(23(3)61-37)66-38-18-33(58-9)44(24(4)62-38)67-46-41(54)40(53)39(52)34(20-49)64-46/h10,15,21-24,26-27,29-34,36-44,46,49-50,52-54H,11-14,16-20H2,1-9H3/t21-,22-,23+,24-,26-,27+,29-,30-,31+,32+,33+,34-,36+,37+,38+,39-,40+,41-,42-,43-,44-,46+,47-,48+/m1/s1 UODGLRPIXDWIGM-AIQCNSNLSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(C)C1=CC(=O)O[C@@H]1C NPC114973 n.a. UNPD14638 C23H26O11 478.1475117 -1.6583 2.78 0.074 11 3 165.89 4 5 34 1 InChI=1S/C23H26O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h6,12,14-18,25,27-28H,5,7H2,1-4H3/t12-,14-,15-,16+,17-,18+,21+,22-,23+/m1/s1 JXTROYJRNXSSKW-MPDLKKQMSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C)C(=O)O[C@@H]4CC2=C(C(=O)C(=C[C@@]2([C@@H]3[C@H]([C@@H]1O)O)C)O)C NPC114975 n.a. [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylideneamino] sulfate 20843338 UNPD93983 C11H19NO9S2 372.0422982 -1.6168 1.35 -1.46 8 4 202.62 8 1 23 0 InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 PLYQBXHVYUJNQB-IIPHORNXSA-M C=CCC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC114977 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxypent-4-enimidothioate 5484740 ZINC000030160149 C11H19NO9S2 373.0501232 -0.939 1.35 -1.46 8 5 199.79 8 1 23 0 InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1 PLYQBXHVYUJNQB-IIPHORNXSA-N C=CCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC11498 n.a. 15726909 UNPD6514 C21H21NO4 351.1470582 -0.012 3.22 2.812 1 0 40.16 4 5 26 0 InChI=1S/C21H21NO4/c1-22(2)7-6-12-8-16(23-3)21-19-14(12)5-4-13-9-17-20(26-11-25-17)15(10-24-21)18(13)19/h4-5,8-9H,6-7,10-11H2,1-3H3 QWQBCZNSORFDRC-UHFFFAOYSA-N COc1cc(CCN(C)C)c2c3c1OCc1c3c(cc2)cc2c1OCO2 NPC114992 n.a. (4S,7S)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 6432561 12599 C15H26O 222.1983655 1.2587 3 5.078 1 1 20.23 0 3 16 1 InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10?,11?,12?,13?,15-/m0/s1 AYXPYQRXGNDJFU-JDQINNIXSA-N C[C@H]1CCC2C1C1C(C1(C)C)CC[C@]2(C)O NPC115 n.a. 1-hydroxy-2,3-dimethoxyxanthen-9-one 71439574 UNPD185521 C15H12O5 272.0684735 -0.9818 2.56 1.863 1 1 64.99 2 3 20 0 InChI=1S/C15H12O5/c1-18-11-7-10-12(14(17)15(11)19-2)13(16)8-5-3-4-6-9(8)20-10/h3-7,17H,1-2H3 BQJUODDGBIJUDP-UHFFFAOYSA-N COc1cc2oc3ccccc3c(=O)c2c(c1OC)O NPC115003 n.a. (1R,3S)-6-hydroxy-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione 101418259 UNPD16683 C17H18O6 318.1103383 -1.1048 2.67 0.137 3 1 82.06 2 3 23 0 InChI=1S/C17H18O6/c1-7-5-9-12(8(2)23-7)17(20)13-10(21-3)6-11(22-4)16(19)14(13)15(9)18/h6-8,19H,5H2,1-4H3/t7-,8+/m0/s1 WHBCVTVKNXFICH-JGVFFNPUSA-N COc1cc(OC)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C1)C NPC115005 n.a. 8-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 44257704 C27H30O15 594.1584703 -5.8671 2.78 -2.045 11 10 256.29 6 5 42 2 InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/t15?,16?,19-,20-,21+,22+,23?,25+,26?,27+/m1/s1 FYTOTHFWELWOCG-MRKHJIBXSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O NPC115056 n.a. 9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one 1260558 MOL006948 C10H12N4O5 268.0807695 -1.9895 1.57 -1.742 8 4 133.75 2 3 19 0 InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10+/m1/s1 UGQMRVRMYYASKQ-CRKDRTNXSA-N OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2O NPC115059 n.a. UNPD180793 C21H25N3O3 367.1895917 -0.6122 3.11 4.543 3 2 69.02 6 3 27 0 InChI=1S/C21H25N3O3/c1-23-17(11-14-5-8-16(26-3)9-6-14)18(24(2)21(23)22)12-15-7-10-20(27-4)19(25)13-15/h5-10,13,22,25H,11-12H2,1-4H3/b22-21- BHDJFTZFEZMCON-DQRAZIAOSA-N COc1ccc(cc1)Cc1n(C)c(=N)n(c1Cc1ccc(c(c1)O)OC)C NPC115061 n.a. heptadecanoic acid 11161537 23821 C17H34O2 270.2558803 -4.1857 3.11 8.139 2 1 37.3 15 0 19 2 InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)/i17-1 KEMQGTRYUADPNZ-SJPDSGJFSA-N CCCCCCCCCCCCCCCC[11C](=O)O NPC115062 n.a. 102402040 UNPD131659 C38H44O9 644.298533 2.6712 4.65 3.204 6 3 139.59 9 4 47 0 InChI=1S/C38H44O9/c1-20(2)9-8-14-36(7)15-13-24-29(40)28-30(41)26-17-23-18-27-35(5,6)47-37(33(23)42,16-12-22(19-39)34(43)44)38(26,27)46-32(28)25(31(24)45-36)11-10-21(3)4/h9-10,12-13,15,17,23,27,39-40H,8,11,14,16,18-19H2,1-7H3,(H,43,44)/b22-12-/t23-,27+,36-,37+,38-/m1/s1 MNNVIONVHRRQPF-ALBYCIQPSA-N OC/C(=C/C[C@@]12OC([C@H]3[C@]41Oc1c(CC=C(C)C)c5O[C@](C)(CCC=C(C)C)C=Cc5c(c1C(=O)C4=C[C@@H](C2=O)C3)O)(C)C)/C(=O)O NPC115067 n.a. 11072585 UNPD196620 C39H41NO12 715.2628758 -0.8098 4.32 7.809 13 1 173.85 13 6 52 3 InChI=1S/C39H41NO12/c1-22(41)47-29-31(51-35(45)26-18-13-19-40-21-26)37(5)30(50-34(44)25-16-11-8-12-17-25)28(49-33(43)24-14-9-7-10-15-24)27-20-39(37,52-36(27,3)4)38(6,46)32(29)48-23(2)42/h7-19,21,27-32,46H,20H2,1-6H3/t27-,28-,29-,30-,31-,32-,37+,38-,39+/m0/s1 VSEGGASILQCUMU-NEHWFWQVSA-N CC(=O)O[C@H]1[C@H](OC(=O)c2cccnc2)[C@@]2(C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]3C[C@@]2([C@@]([C@H]1OC(=O)C)(C)O)OC3(C)C NPC11508 n.a. (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,14R)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 44144329 C42H72O14 800.492207 -2.9354 4.54 3.238 14 9 228.22 7 7 56 2 InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20?,21+,22-,23+,24?,25-,26-,27?,28-,29+,30+,31-,32+,33+,34?,35-,36+,39+,40+,41+,42-/m0/s1 JBGYSAVRIDZNKA-RQTVOIONSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)C([C@@]4(C2C(C)(C)[C@@H](O)CC4)C)C[C@H](C2[C@@]3(C)CCC2[C@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC115087 n.a. (8E,11E)-heptadeca-8,11-dienal 14543488 ZINC000095911866 C17H30O 250.2296656 -0.6131 3.22 7.71 1 0 17.07 13 0 18 2 InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,17H,2-5,8,11-16H2,1H3/b7-6+,10-9+ JEBIMSVVDVTZIY-AVQMFFATSA-N CCCCC/C=C/C/C=C/CCCCCCC=O NPC115091 n.a. methyl (2R)-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate 6857341 UNPD7741 C17H14O7 330.0739528 -0.7457 2.56 0.542 5 1 99.13 3 3 24 0 InChI=1S/C17H14O7/c1-8-4-11(19)14-12(5-8)24-17(15(14)20)10(16(21)23-3)6-9(18)7-13(17)22-2/h4-7,19H,1-3H3/t17-/m1/s1 JCMPRFCVZKOFIT-QGZVFWFLSA-N COC(=O)C1=CC(=O)C=C([C@@]21Oc1c(C2=O)c(O)cc(c1)C)OC NPC115094 n.a. UNPD184897 C44H78O2 638.6001817 -1.3125 6.08 19.416 2 0 26.3 21 4 46 2 InChI=1S/C44H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35+,37-,38+,39+,40+,41-,43-,44+/m0/s1 BHGYUIZFHKUJAB-GJEPIYPISA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@H]3[C@@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C1)C NPC115096 n.a. 2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl 2-methylbut-2-enoate 53399217 3935 C19H20O5 328.1310737 1.9846 3 3.83 3 0 61.83 4 3 24 0 InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3 JRIBPWOXWIRQOQ-UHFFFAOYSA-N CC=C(C(=O)OC(C1Oc2c(C1)c1oc(=O)ccc1cc2)(C)C)C NPC115097 n.a. 2,6-dimethoxybenzene-1,4-diol 96038 UNPD155590 C8H10O4 170.0579088 -1.0242 1.9 -0.018 0 2 58.92 2 1 12 0 InChI=1S/C8H10O4/c1-11-6-3-5(9)4-7(12-2)8(6)10/h3-4,9-10H,1-2H3 GXAVBFNRWXCOPY-UHFFFAOYSA-N COc1cc(O)cc(c1O)OC NPC115112 n.a. 5-hydroxy-2,6-dimethoxyxanthen-9-one 12133313 ZINC000014822064 19631 C15H12O5 272.0684735 -0.9818 2.56 1.652 1 1 64.99 2 3 20 0 InChI=1S/C15H12O5/c1-18-8-3-5-11-10(7-8)13(16)9-4-6-12(19-2)14(17)15(9)20-11/h3-7,17H,1-2H3 MFXGHYSTFDEGTO-UHFFFAOYSA-N COc1ccc2c(c1)c(=O)c1c(o2)c(O)c(cc1)OC NPC115115 n.a. (1S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione 6971265 MOL007517 C10H14O2 166.0993797 0.5837 2.34 0.473 2 0 34.14 0 2 12 0 InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1 UDIUFGIXIGLRSM-LHLIQPBNSA-N O=C1C[C@]2(C([C@@H]1CC2=O)(C)C)C NPC115119 n.a. UNPD33267 C33H44O4 504.3239599 1.9195 4.65 9.752 1 2 58.92 9 4 37 1 InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29+,32-,33-/m1/s1 JKKWXFYURXPBFN-LGMAGDAQSA-N C=CCc1cc(Oc2ccc(cc2)CC=C)c(c(c1)O[C@]1(C)CCC[C@]2([C@@H]1C[C@@H](CC2)C(O)(C)C)C)O NPC115155 n.a. 23675050 C54H86O27S.Na 1197.499893 -5.9381 4.32 -2.738 27 11 415.94 14 10 82 3 InChI=1S/C54H86O27S.Na/c1-22-39(76-45-38(64)41(33(59)26(20-56)74-45)77-44-37(63)40(70-9)32(58)25(19-55)73-44)35(61)36(62)43(72-22)78-42-34(60)27(81-82(67,68)69)21-71-46(42)75-30-13-15-50(6)24-18-29(57)54-47(65)80-52(8,31-12-14-48(2,3)79-31)53(54,66)17-16-51(54,7)23(24)10-11-28(50)49(30,4)5;/h18,22-23,25-46,55-64,66H,10-17,19-21H2,1-9H3,(H,67,68,69);/q;+1/p-1/t22-,23-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,50-,51+,52+,53+,54-;/m1./s1 KXDQPKMJSMCBEY-VOFJYVFSSA-M OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](OC[C@H]([C@@H]2O)OS(=O)(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@H]2C3=C[C@H](O)[C@]34[C@@]2(C)CC[C@]4(O)[C@](OC3=O)(C)[C@@H]2CCC(O2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC)O)O.[Na+] NPC11516 n.a. 21628397 UNPD3343 C28H38O5 454.2719243 1.1872 3.99 7.545 3 1 72.83 3 5 33 1 InChI=1S/C28H38O5/c1-17(29)32-19-7-8-20-18(15-19)16-23-26(3)13-9-22-25(2,11-6-12-27(22,4)24(30)31)21(26)10-14-28(23,5)33-20/h7-8,15,21-23H,6,9-14,16H2,1-5H3,(H,30,31)/t21-,22-,23+,25-,26-,27+,28+/m1/s1 OYVIFQCKJVUHRE-PCYQIRQTSA-N CC(=O)Oc1ccc2c(c1)C[C@@H]1[C@](O2)(C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=O)O NPC115160 n.a. [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 102309024 C36H48O19 784.2789793 -4.717 3.33 -0.887 15 9 282.21 15 5 55 3 InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21+,24+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35+,36-/m0/s1 KLQXMRBGMLHBBQ-SHXUUDSFSA-N COc1ccc(cc1O)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O NPC115162 n.a. methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate 21669007 UNPD43550 C49H78O19 970.5137303 -2.9152 4.76 5.579 19 10 301.05 11 8 68 4 InChI=1S/C49H78O19/c1-44(2)15-17-49(43(61)68-41-36(59)32(55)30(53)25(21-51)64-41)18-16-47(6)22(23(49)19-44)9-10-27-46(5)13-12-28(45(3,4)26(46)11-14-48(27,47)7)65-42-38(34(57)33(56)37(66-42)39(60)62-8)67-40-35(58)31(54)29(52)24(20-50)63-40/h9,23-38,40-42,50-59H,10-21H2,1-8H3/t23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33-,34-,35+,36+,37-,38+,40-,41-,42+,46-,47+,48+,49-/m0/s1 PYRYQDQZMLGNFX-UNZXRYGNSA-N COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O NPC115163 n.a. (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 90658963 C47H80O18 932.5344657 -2.9614 4.65 2.579 18 12 298.14 12 7 65 3 InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42+,44+,45+,46+,47-/m0/s1 LLPWNQMSUYAGQI-IOGAVWHUSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC115170 n.a. 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 5491808 11665 C28H32O16 624.1690349 -5.7305 2.78 -1.098 11 9 254.52 7 5 44 2 InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28?/m0/s1 UIDGLYUNOUKLBM-IDQQZYJHSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O NPC115186 n.a. 73527 C22H33NO5 391.2358732 -1.8885 3.22 0.845 6 2 79.23 2 5 28 0 InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16+,17+,18?,20-,21+,22-/m0/s1 YPSAOPXJHSESSR-AGBQGJAZSA-N CO[C@H]1CC[C@@]2([C@@H]3[C@]41C(N(C2)CC)[C@H]([C@H]3O)[C@@]1([C@@H]2[C@H]4C[C@H](CC1)OC2=O)O)C NPC11520 n.a. 10955627 UNPD168732 11242 C15H26O2 238.1932801 -0.2232 2.89 3.039 2 1 29.46 1 3 17 0 InChI=1S/C15H26O2/c1-13(2)11-6-8-14(3)7-4-5-12(10-16)15(14,9-11)17-13/h11-12,16H,4-10H2,1-3H3/t11-,12-,14+,15+/m1/s1 YBLZTLDYFAHJHH-UXOAXIEHSA-N OC[C@H]1CCC[C@@]2([C@@]31C[C@H](C(O3)(C)C)CC2)C NPC115205 n.a. [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 51040902 UNPD112281 C48H78O19 958.5137303 -4.0818 4.65 3.431 19 12 315.21 10 8 67 2 InChI=1S/C48H78O19/c1-21-29(53)32(56)35(59)39(62-21)65-37-34(58)31(55)26(19-50)64-41(37)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(52)38(66-40-36(60)33(57)30(54)25(18-49)63-40)45(5,20-51)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H,9-20H2,1-7H3/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1 IYMDTUUDLAHXGD-HADMNRPSSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@H]([C@@H]([C@@]4(C)CO)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC115212 n.a. [(3aR,4R,9aS,9bS)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 10043003 UNPD157084 14994 C20H22O5 342.1467238 2.4703 3.11 1.445 5 0 69.67 3 3 25 0 InChI=1S/C20H22O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6-7,14,16-18H,5,8H2,1-4H3/b9-6+/t14-,16+,17-,18+/m1/s1 SOUHOZAOAMAEFT-WOVTZIKDSA-N C/C=C(/C(=O)O[C@@H]1CC(=C2[C@@H]([C@H]3[C@@H]1C(=C)C(=O)O3)C(=CC2=O)C)C)\C NPC115216 n.a. (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 443648 UNPD139931 C21H20O10 434.1212969 -3.5881 2.67 -0.261 6 8 160.07 4 4 31 1 InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1 ABVCUBUIXWJYSE-GQUPQBGVSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC115218 n.a. (6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene 442351 ZINC000000968467 C15H24 204.1878008 3.1368 3.11 5.903 0 0 0 0 2 15 1 InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1 SIBCECUUMHIAAM-OAHLLOKOSA-N CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C NPC115219 n.a. [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate 10866203 UNPD143572 C71H116O36 1544.72463 -9.6163 5.31 -1.033 36 21 571.12 21 12 107 3 InChI=1S/C71H116O36/c1-25(2)28-11-16-71(66(93)107-64-53(90)47(84)42(79)33(101-64)22-94-59-54(91)48(85)56(31(20-73)99-59)104-60-50(87)44(81)39(76)26(3)96-60)18-17-69(7)29(38(28)71)9-10-36-67(5)14-13-37(68(6,24-75)35(67)12-15-70(36,69)8)103-65-58(106-61-51(88)45(82)40(77)27(4)97-61)43(80)34(23-95-65)102-62-55(92)49(86)57(32(21-74)100-62)105-63-52(89)46(83)41(78)30(19-72)98-63/h26-65,72-92H,1,9-24H2,2-8H3/t26-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42+,43-,44+,45+,46-,47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,61-,62-,63-,64-,65-,67-,68-,69+,70+,71-/m0/s1 NWWQLXKEDLLKBI-JXJHENQESA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC115223 n.a. 42608160 27861 C15H24 204.1878008 1.0459 3.11 6.544 0 0 0 1 3 15 1 InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15?/m1/s1 FSRZGYRCMPZNJF-PFNKYVCDSA-N CC([C@@H]1CC[C@H](C23[C@H]1[C@H]2C(=C)CC3)C)C NPC115228 n.a. [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 46185079 UNPD177951 C28H36O15 612.2054205 -4.0037 2.89 -0.701 11 7 223.29 13 4 43 3 InChI=1S/C28H36O15/c1-37-17-9-15(10-18(38-2)20(17)30)25(35)41-12-28(36)13-42-27(24(28)34)40-11-19-21(31)22(32)23(33)26(43-19)39-8-7-14-3-5-16(29)6-4-14/h3-6,9-10,19,21-24,26-27,29-34,36H,7-8,11-13H2,1-2H3/t19-,21-,22+,23-,24+,26-,27-,28-/m1/s1 TVAHNFDKASHXMI-XEMUPYRWSA-N COc1cc(cc(c1O)OC)C(=O)OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC11523 n.a. ZINC000014682840 C15H19ClO2 266.1073575 2.3114 2.78 3.636 2 1 37.3 3 2 18 0 InChI=1S/C15H19ClO2/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,17H,4-5,7-8H2,1-3H3/t15-/m1/s1 PIZARWYEACWLJN-OAHLLOKOSA-N ClCCc1c(C)cc2c(c1C)C(=O)[C@@](C2)(C)CO NPC115245 n.a. UNPD21541 C17H14O9 362.063782 -2.9048 2.34 0.064 2 5 145.91 3 3 26 0 InChI=1S/C17H14O9/c1-24-15-8(19)3-6(4-9(15)20)14-13(23)12(22)11-7(18)5-10(21)16(25-2)17(11)26-14/h3-5,18-21,23H,1-2H3 HMPIRSTVLSNKFC-UHFFFAOYSA-N COc1c(O)cc(cc1O)c1oc2c(OC)c(O)cc(c2c(=O)c1O)O NPC115247 n.a. 4,6-dimethyldodecane 545627 40816 C14H30 198.234751 -0.497 3 8.184 0 0 0 9 0 14 1 InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3 FNUQJWPIADDMRS-UHFFFAOYSA-N CCCCCCC(CC(CCC)C)C NPC115255 n.a. (3S,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 439312 C6H12O6 180.0633881 -2.5636 1.46 -1.74 6 5 110.38 1 1 12 0 InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 LKDRXBCSQODPBY-OEXCPVAWSA-N OCC1(O)OC[C@H]([C@@H]([C@@H]1O)O)O NPC115259 n.a. MOL008408 C39H56O4 588.4178603 1.4748 5.31 13.122 2 1 55.76 10 5 43 1 InChI=1S/C39H56O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h9-13,17-18,23,25-26,28,30-34,40H,8,14-16,19-22,24H2,1-7H3/b12-9-,18-11+/t26-,28-,30-,31-,32+,33+,34-,38-,39+/m0/s1 NMWHNQAIHFWROQ-SFUHESHGSA-N CC[C@H](C(C)C)/C=C\[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)/C=C/c1ccc(c(c1)OC)O)C NPC115275 n.a. UNPD130387 C32H38O8 550.2566682 0.9826 4.1 1.106 8 1 116.2 2 7 40 0 InChI=1S/C32H38O8/c1-13-7-8-18-26(22-14(2)9-19(34)21(13)22)40-29(36)32(18)11-17-10-30(32,5)25-24(17)31(6,37)12-20(38-16(4)33)23-15(3)28(35)39-27(23)25/h9,15,17-18,20,22-23,26-27,37H,7-8,10-12H2,1-6H3/t15-,17-,18+,20-,22-,23+,26-,27-,30-,31+,32-/m0/s1 NFDTXVLEKTXJLR-AHIAIQFDSA-N CC(=O)O[C@H]1C[C@@](C)(O)C2=C([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@@]1(C[C@H]2C[C@@]21C(=O)O[C@H]1[C@H]2CCC(=C2[C@@H]1C(=CC2=O)C)C)C NPC115289 n.a. (E)-3-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]prop-2-enoic acid 16109839 UNPD883 C18H12O8 356.0532173 -2.2235 2.56 0.875 3 5 144.52 3 3 26 0 InChI=1S/C18H12O8/c19-10-3-1-8(5-12(10)21)15-7-14(23)17-13(22)6-11(20)9(18(17)26-15)2-4-16(24)25/h1-7,19-22H,(H,24,25)/b4-2+ DBBLAWYMYVZKML-DUXPYHPUSA-N OC(=O)/C=C/c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O NPC115294 n.a. MOL007491 C59H100O27 1240.645198 -5.6889 4.98 1.379 27 17 436.21 18 9 86 3 InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51+,52-,53-,54-,56-,57+,58+,59-/m0/s1 IWDYQBDCEDNTDP-DTDDRWNLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC115295 n.a. benzyl (Z)-3-phenylprop-2-enoate 15558051 UNPD170213 2282 C16H14O2 238.0993797 0.2816 3 7.133 2 0 26.3 5 2 18 1 InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11- NGHOLYJTSCBCGC-QXMHVHEDSA-N O=C(/C=C\c1ccccc1)OCc1ccccc1 NPC115301 n.a. 2-[(E)-hex-3-enyl]cyclopentan-1-one 6437472 C11H18O 166.1357652 0.3362 2.56 2.973 1 0 17.07 4 1 12 0 InChI=1S/C11H18O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h3-4,10H,2,5-9H2,1H3/b4-3+ RCJIQNYPBKOVOC-ONEGZZNKSA-N CC/C=C/CCC1CCCC1=O NPC115304 n.a. UNPD18579 C22H33NO6S 439.2028588 -0.3522 3 2.891 6 3 124.8 12 1 30 1 InChI=1S/C22H33NO6S/c1-17(5-10-20(24)22(2,3)26)12-15-29-19-8-6-18(7-9-19)11-14-23-21(25)13-16-30(4,27)28/h6-9,12-13,16,20,24,26H,5,10-11,14-15H2,1-4H3,(H,23,25)/b16-13+,17-12+/t20-/m0/s1 WRXFITZUJCADEK-AYEQULFCSA-N C/C(=C\COc1ccc(cc1)CCN=C(/C=C/S(=O)(=O)C)O)/CC[C@@H](C(O)(C)C)O NPC115306 n.a. 5,7-dihydroxy-2-(2,4,5-trihydroxyphenyl)chromen-4-one 5281649 ZINC000006523948 29071 C15H10O7 302.0426527 -2.8051 2.34 0.07 1 5 127.45 1 3 22 0 InChI=1S/C15H10O7/c16-6-1-11(20)15-12(21)5-13(22-14(15)2-6)7-3-9(18)10(19)4-8(7)17/h1-5,16-20H DSNIERNBMAVNJI-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(cc1O)O NPC115311 n.a. UNPD133462 C22H34N2 326.2721991 -0.0016 3.66 4.752 2 2 24.06 1 5 24 0 InChI=1S/C22H34N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,12,14,17-20,23-24H,5-11,13H2,1-3H3/t14-,17+,18+,19+,20-,21-,22-/m0/s1 CUBFRIYMPHETLI-JWZGKWLQSA-N CNC1=CC2=CC[C@@H]3[C@H]([C@]2(CC1)C)CC[C@]12[C@H]3CC[C@@H]2[C@@H](NC1)C NPC115321 n.a. 2-[3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid 73060756 19189 C20H18O10 418.0899968 -2.1107 2.56 1.312 6 6 181.82 9 2 30 1 InChI=1S/C20H18O10/c21-13-4-1-10(7-15(13)23)8-16(20(28)29)30-18(26)6-3-11-2-5-14(22)19(27)12(11)9-17(24)25/h1-7,16,21-23,27H,8-9H2,(H,24,25)(H,28,29) KFCMFABBVSIHTB-UHFFFAOYSA-N O=C(OC(C(=O)O)Cc1ccc(c(c1)O)O)C=Cc1ccc(c(c1CC(=O)O)O)O NPC115323 n.a. 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 5281618 ZINC000006483757 8308 C16H12O5 284.0684735 -1.476 2.67 2.086 1 2 75.99 2 3 21 0 InChI=1S/C16H12O5/c1-20-16-6-9(2-5-12(16)18)14-8-13(19)11-4-3-10(17)7-15(11)21-14/h2-8,17-18H,1H3 OUMMPAFEQHTYIZ-UHFFFAOYSA-N COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2)O NPC115328 n.a. 441713 2372 C36H51NO11 673.3462115 -2.4865 4.1 1.743 12 1 131.45 13 7 48 2 InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1 CYIFGHJXUWZGSW-GRXCUHEDSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccc(c(c2)OC)OC)([C@H](C1)OC)O)OC(=O)C)OC NPC115334 n.a. 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 5488493 ZINC000013515389 C21H20O11 448.1005615 -4.0917 2.56 -0.075 6 7 186.37 4 4 32 1 InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18+,19+,20-,21-/m1/s1 PEFNSGRTCBGNAN-OBJCFNGXSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O NPC115358 n.a. (2R)-2-azaniumyl-3-methylsulfinylpropanoate 90659041 C4H9NO3S 151.0303141 -1.5541 1.35 -4.24 4 2 99.6 3 0 9 0 InChI=1S/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 ZZLHPCSGGOGHFW-BUKSALPDSA-N CS(=O)C[C@@H](C(=O)O)N NPC11536 n.a. UNPD50253 C48H34O30 1090.11349 -8.5836 3.44 0.258 12 17 510.94 12 8 78 3 InChI=1S/C48H34O30/c49-18-1-12(2-19(50)31(18)58)42(66)73-27-8-15(7-24(55)34(27)61)44(68)75-39-28-11-72-46(70)16-9-25(56)35(62)37(64)29(16)30-17(10-26(57)36(63)38(30)65)47(71)76-40(39)41(77-43(67)13-3-20(51)32(59)21(52)4-13)48(74-28)78-45(69)14-5-22(53)33(60)23(54)6-14/h1-10,28,39-41,48-65H,11H2/t28-,39-,40+,41-,48+/m1/s1 MXPVONABFFZUDO-PIDGNOCJSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O NPC115362 n.a. (3R)-5,8,9-trimethoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]quinolin-3-ol 101132831 UNPD114251 C17H21NO5 319.1419728 -0.1637 2.67 1.583 2 1 70.04 3 3 23 0 InChI=1S/C17H21NO5/c1-17(2)12(19)8-10-14(21-4)9-6-7-11(20-3)15(22-5)13(9)18-16(10)23-17/h6-7,12,19H,8H2,1-5H3/t12-/m1/s1 BGCOBBAEYCPRSW-GFCCVEGCSA-N COc1c2C[C@@H](O)C(Oc2nc2c1ccc(c2OC)OC)(C)C NPC115370 n.a. methyl (E)-2-[(2S,3R,12bR)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 101804033 UNPD13989 C23H28N2O4 396.2049074 0.1027 3.33 2.786 5 1 63.79 6 4 29 0 InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19+/m0/s1 JGZKIGWXPPFMRG-CGJCNEAHSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC NPC115373 n.a. 4-(4-methoxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl)benzene-1,3-diol 53234293 UNPD163552 C20H20O5 340.1310737 -0.3685 3.11 3.042 0 2 72.06 2 4 25 0 InChI=1S/C20H20O5/c1-20(2)7-6-13-18(25-20)10-17-14(19(13)23-3)9-16(24-17)12-5-4-11(21)8-15(12)22/h4-5,8-10,21-22H,6-7H2,1-3H3 YWINIKYRUNUZAA-UHFFFAOYSA-N COc1c2CCC(Oc2cc2c1cc(o2)c1ccc(cc1O)O)(C)C NPC115376 n.a. 1-hydroxy-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione 148037 C26H28O14 564.1479056 -4.88 2.78 -1.267 12 8 232.9 6 5 40 2 InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26+/m1/s1 NVKNRXOMCYTFJF-MFGUGJPBSA-N OCc1c(O[C@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 NPC115383 n.a. UNPD63942 C10H18O2 170.1306798 1.5765 2.34 0.824 2 2 40.46 4 0 12 0 InChI=1S/C10H18O2/c1-5-10(3,4)9(12)6-8(2)7-11/h5-6,9,11-12H,1,7H2,2-4H3/b8-6-/t9-/m0/s1 MWYYRAMJPYBQNL-XZLDQRQTSA-N OC/C(=C\[C@@H](C(C=C)(C)C)O)/C NPC115388 n.a. (4aS)-4,4,4a,7-tetramethyl-3,5,8,9-tetrahydro-2H-benzo[7]annulene 15409431 UNPD158426 C15H24 204.1878008 3.1368 3.11 5.798 0 0 0 0 2 15 1 InChI=1S/C15H24/c1-12-7-8-13-6-5-10-14(2,3)15(13,4)11-9-12/h6,9H,5,7-8,10-11H2,1-4H3/t15-/m1/s1 HIGJBMFZAPBLEG-OAHLLOKOSA-N CC1=CC[C@@]2(C(=CCCC2(C)C)CC1)C NPC115394 n.a. UNPD82816 C20H30O8 398.1940679 -1.0214 2.78 1.026 8 3 125.82 4 4 28 0 InChI=1S/C20H30O8/c1-9(2)6-13(21)26-11-7-18(5,24)20-12(28-20)8-17(4,23)19(20,25)15-14(11)10(3)16(22)27-15/h9-12,14-15,23-25H,6-8H2,1-5H3/t10-,11-,12-,14+,15-,17-,18+,19+,20+/m0/s1 BDZHFCAKQIOKHS-LPOBFPNRSA-N CC(CC(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)(O)[C@@](C[C@@H]3O2)(C)O)C NPC11540 n.a. 2-pentanoylbenzoic acid 5315165 ZINC000014619964 32190 C12H14O3 206.0942943 -0.9935 2.45 3.348 3 1 54.37 5 1 15 0 InChI=1S/C12H14O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15) SWAMOIJQDQZLRX-UHFFFAOYSA-N CCCCC(=O)c1ccccc1C(=O)O NPC115400 n.a. methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate 92202 UNPD212011 33742 C10H10O4 194.0579088 -0.5483 2.12 1.462 2 2 66.76 3 1 14 0 InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3 OCNYGKNIVPVPPX-UHFFFAOYSA-N COC(=O)C=Cc1ccc(c(c1)O)O NPC115406 n.a. 3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2H-furan-5-one 10523042 UNPD36585 C21H20O6 368.1259884 0.5032 3.11 2.701 2 0 63.22 6 4 27 0 InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,9-10H,7-8,11-12H2,1-2H3 ZNFNVULJMPXOPE-UHFFFAOYSA-N COc1cc(ccc1OC)CC1=C(COC1=O)Cc1ccc2c(c1)OCO2 NPC11541 n.a. (1R)-2-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanol 12018179 UNPD77769 C22H29NO2 339.2198292 -2.4467 3.55 6.189 3 2 43.7 6 3 25 1 InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/t19-,20+,21+,22- OWGJQNXIWMMDTH-ZDNVTZCJSA-N O[C@H](c1ccccc1)C[C@H]1CCC[C@H](N1C)C[C@H](c1ccccc1)O NPC115435 n.a. 1-(3-hydroxy-8,8-dimethyl-6,7-dihydro-5H-phenanthren-2-yl)ethanone 130233 ZINC000005167566 19203 C18H20O2 268.1463299 0.0368 3.22 6.409 1 1 37.3 1 3 20 1 InChI=1S/C18H20O2/c1-11(19)14-9-12-6-7-16-13(15(12)10-17(14)20)5-4-8-18(16,2)3/h6-7,9-10,20H,4-5,8H2,1-3H3 ABHIZICAJIIGDO-UHFFFAOYSA-N CC(=O)c1cc2ccc3c(c2cc1O)CCCC3(C)C NPC115439 n.a. 10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 6325708 15025 C48H76O17 924.508251 -2.3011 4.87 4.809 17 8 260.59 10 8 65 2 InChI=1S/C48H76O17/c1-23-32(52)37(64-39-35(55)34(54)28(21-60-39)62-24(2)50)36(56)40(61-23)65-38-33(53)27(51)20-59-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10-22H2,1-8H3,(H,57,58)/t23-,26?,27+,28+,29?,30?,31?,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,44?,45?,46?,47?,48?/m0/s1 ZIRMNOUZKRFCMK-FSUXQQLDSA-N OCC1(C)C(CCC2(C1CCC1(C2CC=C2C1(C)CCC1(C2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)C)O)O)O NPC115441 n.a. 2,5-dimethyl-8-propan-2-yl-1,2,3,4-tetrahydronaphthalene 518975 C15H22 202.1721507 1.9875 3.11 7.737 0 0 0 1 2 15 1 InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,8,10-11H,5,7,9H2,1-4H3 LVIDDMJSLAVTSZ-UHFFFAOYSA-N CC1CCc2c(C1)c(ccc2C)C(C)C NPC115448 n.a. (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide 11104507 ZINC000095918703 C40H75NO9 713.544183 -7.5228 4.76 11.829 10 7 172.43 32 1 50 3 InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1 HOMYIYLRRDTKAA-HIMJKWBMSA-N CCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C/CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC115454 n.a. 442864 ZINC000056871435 C29H37NO5 479.2671733 -2.8215 3.99 5.724 4 1 68.23 3 4 35 1 InChI=1S/C29H37NO5/c1-19(31)35-25-11-7-21-9-13-29(33-2)27(15-21)26-14-20(8-12-28(26)32)6-10-24-16-22-4-3-5-23(17-25)30(22)18-34-24/h8-9,12-15,22-25,32H,3-7,10-11,16-18H2,1-2H3/t22-,23-,24+,25+/m1/s1 YODZWLPSGSZPHZ-NGSHPTGOSA-N COc1ccc2cc1c1cc(CC[C@@H]3OCN4[C@@H](C[C@H](CC2)OC(=O)C)CCC[C@@H]4C3)ccc1O NPC11546 n.a. [(1S,4aR,5S,6R,7S,7aS)-5,6,7-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl]methyl (Z)-3-(4-methoxyphenyl)prop-2-enoate 100913916 UNPD148791 C25H32O13 540.1842911 -4.4313 2.78 0.358 12 7 204.83 9 4 38 2 InChI=1S/C25H32O13/c1-34-13-5-2-12(3-6-13)4-7-16(27)36-11-25(33)17-14(18(28)22(25)32)8-9-35-23(17)38-24-21(31)20(30)19(29)15(10-26)37-24/h2-9,14-15,17-24,26,28-33H,10-11H2,1H3/b7-4-/t14-,15-,17-,18+,19-,20+,21-,22-,23+,24+,25-/m1/s1 UHDGRSJULUZYEF-STXKCDATSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@](O)(COC(=O)/C=C\c2ccc(cc2)OC)[C@@H]([C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC115469 n.a. 5-(3,3-dimethyloxiran-2-yl)-3-methylpent-1-en-3-ol 529304 33231 C10H18O2 170.1306798 0.759 2.34 1.559 2 1 32.76 4 1 12 0 InChI=1S/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3 SATQWIIUJKWZNO-UHFFFAOYSA-N C=CC(CCC1OC1(C)C)(O)C NPC115470 n.a. UNPD96746 C30H46O5 486.3345246 0.5924 4.21 4.558 5 3 94.83 2 5 35 0 InChI=1S/C30H46O5/c1-25(2)21-7-10-29(6)23(27(21,4)9-8-22(25)33)20(32)15-18-19-16-26(3,24(34)35)11-13-30(19,17-31)14-12-28(18,29)5/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35)/t19-,21-,22+,23-,26+,27+,28-,29-,30-/m1/s1 CWCIIDUCIPKOCX-QRRBEILSSA-N OC[C@@]12CC[C@](C[C@@H]2C2=CC(=O)[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@H]1[C@]3(C)CC[C@@H](C1(C)C)O)(C)C(=O)O NPC115499 n.a. (4S,5S)-4,5-dihydroxy-2,6,6-trimethylcyclohept-2-en-1-one 21631052 UNPD106645 C10H16O3 184.1099444 0.578 2.23 0.461 3 2 57.53 0 1 13 0 InChI=1S/C10H16O3/c1-6-4-7(11)9(13)10(2,3)5-8(6)12/h4,7,9,11,13H,5H2,1-3H3/t7-,9+/m0/s1 DZJPPPIUXJAURL-IONNQARKSA-N CC1=C[C@H](O)[C@H](C(CC1=O)(C)C)O NPC115504 n.a. UNPD213432 C44H74O19 906.4824301 -3.0506 4.21 0.888 19 11 296.37 13 6 63 3 InChI=1S/C44H74O19/c1-10-42(7,63-41-35(55)37(27(47)21(5)57-41)62-39-32(52)29(49)26(46)20(4)56-39)14-15-43(8)19(3)16-25(44(9)18(2)12-11-13-24(43)44)60-38-34(54)31(51)36(22(6)58-38)61-40-33(53)30(50)28(48)23(17-45)59-40/h10,12,19-41,45-55H,1,11,13-17H2,2-9H3/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,43+,44+/m0/s1 GIEIXMYQQSMFJG-NKRPKMHOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2C[C@H](C)[C@@]([C@H]3[C@@]2(C)C(=CCC3)C)(C)CC[C@](O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)(C=C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC115507 n.a. 3084154 UNPD8430 C15H19NO3 261.1364935 0.941 2.67 -0.335 4 0 38.77 1 4 19 0 InChI=1S/C15H19NO3/c1-18-12-3-2-11-5-7-16-6-4-10-9-19-14(17)13(10)15(11,16)8-12/h2,12H,3-9H2,1H3/t12-,15-/m0/s1 QVOZBDJFWDSZQW-WFASDCNBSA-N CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCC1=C3C(=O)OC1 NPC115556 n.a. 5281172 UNPD14219 C17H19NO4 301.1314081 -1.1196 2.78 0.478 3 1 51.16 1 5 22 0 InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/t11-,15-,16+,17-/m0/s1 YGPRSGKVLATIHT-UQCMEYCASA-N CO[C@H]1C=C[C@]23[C@H](C1)N(C[C@H]2O)Cc1c3cc2OCOc2c1 NPC115557 n.a. (5S,8R,8aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one 102032676 C15H20O3 248.1412445 0.5332 2.78 1.358 3 1 46.53 0 3 18 0 InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10?,12?,13+,15+/m0/s1 FRNIMDDQCZHAFA-ARABLDOHSA-N O=C1OC2C(C1=C)C=C1[C@](C2)(C)[C@H](O)CC[C@@H]1C NPC115568 n.a. [3,4,5-trihydroxy-6-(3-nitropropanoyloxy)oxan-2-yl]methyl 3-nitropropanoate 322363 3634 C12H18N2O12 382.085974 -0.8104 1.24 -1.471 8 3 208.8 11 1 26 1 InChI=1S/C12H18N2O12/c15-7(1-3-13(20)21)24-5-6-9(17)10(18)11(19)12(25-6)26-8(16)2-4-14(22)23/h6,9-12,17-19H,1-5H2 PUSAAHYGRLPDMQ-UHFFFAOYSA-N O=C(OCC1OC(OC(=O)CCN(=O)=O)C(C(C1O)O)O)CCN(=O)=O NPC115589 n.a. UNPD192162 C38H50O6 602.3607393 4.7924 4.98 9.555 4 3 111.9 11 3 44 2 InChI=1S/C38H50O6/c1-23(2)11-10-12-26(7)18-19-37-22-28(15-13-24(3)4)36(8,9)38(35(37)44,20-17-25(5)6)34(43)31(33(37)42)32(41)27-14-16-29(39)30(40)21-27/h11,13-14,16-18,21,28,39-40,42H,10,12,15,19-20,22H2,1-9H3/b26-18+/t28-,37-,38+/m0/s1 WBBLTYZSPRMLOP-AJJSVUCYSA-N C/C(=C\C[C@]12C[C@H](CC=C(C)C)C([C@@](C2=O)(C(=O)C(=C1O)C(=O)c1ccc(c(c1)O)O)CC=C(C)C)(C)C)/CCC=C(C)C NPC115608 n.a. (3S,5R,10S,13S,14S,17S)-17-[(2S,5R)-5-hydroxy-6-methylhept-6-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol 44478678 UNPD161610 C30H48O2 440.3654308 2.8195 4.54 8.441 2 2 40.46 5 4 32 1 InChI=1S/C30H48O2/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h10,14,20-21,24-26,31-32H,1,9,11-13,15-18H2,2-8H3/t20-,21-,24+,25-,26-,28+,29-,30+/m0/s1 KRWQHGRXPQWINO-GSNUFDMHSA-N O[C@@H](C(=C)C)CC[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC115614 n.a. UNPD35001 C30H50O 426.3861662 2.5638 4.65 11.796 1 1 20.23 0 5 31 1 InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 XWMMEBCFHUKHEX-QGTGJCAVSA-N C=C1CC[C@]2([C@H]([C@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC115632 n.a. [(E)-hex-3-enyl] acetate 5352557 UNPD96065 C8H14O2 142.0993797 -0.1265 2.12 2.213 2 0 26.3 5 0 10 0 InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+ NPFVOOAXDOBMCE-SNAWJCMRSA-N CC/C=C/CCOC(=O)C NPC115641 n.a. 71573815 UNPD225353 35618 C16H11NO4 281.0688078 -1.054 2.67 1.64 2 3 82.28 1 4 21 0 InChI=1S/C16H11NO4/c1-21-12-6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15(12)19/h2-6,18-19H,1H3,(H,17,20) DHCQMPACRKPGAX-UHFFFAOYSA-N COc1cc2C(=Nc3c2c(c1O)c1cc(O)ccc1c3)O NPC115659 n.a. UNPD88061 C44H62N8O11 878.4538048 -3.373 4.21 3.812 18 5 258.66 7 4 63 1 InChI=1S/C44H62N8O11/c1-23(2)19-30-42(60)52-21-29(53)20-31(52)43(61)49(8)22-33(55)50(9)36(25(5)24(3)4)40(58)46-26(6)41(59)51(10)37(28-15-12-11-13-16-28)44(62)63-27(7)34(38(56)47-30)48-39(57)35-32(54)17-14-18-45-35/h11-18,23-27,29-31,34,36-37,53-54H,19-22H2,1-10H3,(H,46,58)(H,47,56)(H,48,57)/t25-,26-,27-,29-,30-,31-,34+,36+,37+/m1/s1 SATIISJKSAELDC-HPGCRTOESA-N CC(C[C@H]1N=C(O)[C@@H](N=C(c2ncccc2O)O)[C@@H](C)OC(=O)[C@H](c2ccccc2)N(C)C(=O)[C@@H](C)N=C([C@@H](N(C(=O)CN(C(=O)[C@@H]2N(C1=O)C[C@@H](C2)O)C)C)[C@@H](C(C)C)C)O)C NPC115663 n.a. (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran 6442251 ZINC000005132926 C21H24O4 340.1674592 0.6808 3.33 4.882 0 0 36.92 5 3 25 0 InChI=1S/C21H24O4/c1-6-7-14-10-16-13(2)20(25-21(16)19(11-14)24-5)15-8-9-17(22-3)18(12-15)23-4/h6-13,20H,1-5H3/b7-6+/t13-,20-/m0/s1 ITFKWUHXYCXXFF-DTTGGASTSA-N C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@H](O2)c1ccc(c(c1)OC)OC NPC115672 n.a. UNPD27068 C31H52O 440.4018163 3.5075 4.76 12.527 1 1 20.23 4 5 32 1 InChI=1S/C31H52O/c1-21(2)10-9-11-22(3)23-12-15-28(7)27(23,6)18-19-31-20-30(31)17-14-25(32)26(4,5)24(30)13-16-29(28,31)8/h10,22-25,32H,9,11-20H2,1-8H3/t22-,23+,24-,25-,27+,28+,29-,30+,31-/m0/s1 YNBJLDSWFGUFRT-MACLWNDOSA-N CC(=CCC[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@]2(C)CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C NPC115675 n.a. 623366 C19H24O4 316.1674592 0.5011 3.11 2.939 4 1 63.6 1 5 23 0 InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21) MHVYWTXXZIFXDT-UHFFFAOYSA-N OC(=O)C1C2C3(C4C51CC(=C)C(C5)CC4)CCCC2(C)C(=O)O3 NPC115687 n.a. 46882263 UNPD52922 C23H35NO2 357.2667794 1.2427 3.66 5.465 3 0 38.66 5 4 26 1 InChI=1S/C23H35NO2/c1-15(2)18-10-12-22(3)17-9-8-16-6-5-7-19(16)23(22,21(18)24-14-17)13-11-20(25)26-4/h7,14-18,21H,5-6,8-13H2,1-4H3/t16-,17-,18-,21-,22+,23+/m1/s1 CPDMKDOXBXJZGN-QNWULWIJSA-N COC(=O)CC[C@]12C3=CCC[C@@H]3CC[C@H]3[C@]2(C)CC[C@@H]([C@H]1N=C3)C(C)C NPC115688 n.a. UNPD2015 C22H26O4 354.1831093 1.8386 3.44 5.925 2 0 44.76 5 4 26 1 InChI=1S/C22H26O4/c1-21(2)16-10-11-22(21,3)19(13-16)26-20(23)7-5-4-6-15-8-9-17-18(12-15)25-14-24-17/h4-9,12,16,19H,10-11,13-14H2,1-3H3/b6-4+,7-5+/t16-,19+,22+/m1/s1 PRQIQLZCTBYMPT-CDGFNDPUSA-N O=C(O[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C)/C=C/C=C/c1ccc2c(c1)OCO2 NPC115694 n.a. [(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate 9974111 UNPD16277 6528 C17H18O7 334.1052529 -1.0418 2.56 0.681 4 2 102.29 3 3 24 0 InChI=1S/C17H18O7/c1-8(19)22-14-5-10-12(24-17(14,2)3)6-13-15(16(10)21)11(20)4-9(7-18)23-13/h4,6,14,18,21H,5,7H2,1-3H3/t14-/m0/s1 DJEFKGJBMQEDCR-AWEZNQCLSA-N OCc1cc(=O)c2c(o1)cc1c(c2O)C[C@@H](C(O1)(C)C)OC(=O)C NPC1157 n.a. 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,8-trimethoxychromen-4-one 21676159 UNPD131800 C20H20O10 420.1056468 -2.4836 2.56 0.031 2 3 133.14 6 3 30 0 InChI=1S/C20H20O10/c1-25-9-6-8(7-10(26-2)12(9)21)16-19(28-4)14(23)11-13(22)18(27-3)15(24)20(29-5)17(11)30-16/h6-7,21-22,24H,1-5H3 DOUSAHOSFHEMPA-UHFFFAOYSA-N COc1cc(cc(c1O)OC)c1oc2c(OC)c(O)c(c(c2c(=O)c1OC)O)OC NPC115708 n.a. ethyl 3-methylsulfanylpropanoate 61592 UNPD89507 C6H12O2S 148.0558006 1.0009 1.79 1.53 2 0 51.6 5 0 9 0 InChI=1S/C6H12O2S/c1-3-8-6(7)4-5-9-2/h3-5H2,1-2H3 YSNWHRKJEKWJNY-UHFFFAOYSA-N CSCCC(=O)OCC NPC115721 n.a. 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 12313683 UNPD150950 C36H56O13 696.3720919 -2.6178 3.99 1.833 13 6 193.83 7 7 49 2 InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1 LBCSKUSUYQVKDB-FEFGAQLCSA-N CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC115723 n.a. (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;cobalt(2+);3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorrin-3-yl]propanoylamino]propan-2-yl phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate;2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide 54742561 32058 C62H88N13O14P.C36H60O2.C31H46O2.C29H50O2.C28H44O.C19H19N7O6.C17H20N4O6.C12H17N4OS.C10H16N2O3S.C9H17NO5.C8H11NO3.C6H6N2O.C6H8O6.CN.Co 1268.623306 1.3131 5.2 1.295 27 15 482.42 26 8 90 3 InChI=1S/C62H88N13O14P.C36H60O2.C31H46O2.C29H50O2.C28H44O.C19H19N7O6.C17H20N4O6.C12H17N4OS.C10H16N2O3S.C9H17NO5.C8H11NO3.C6H6N2O.C6H8O6.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6;1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33;1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-5-8(12)7(4-11)6(3-10)2-9-5;7-6(9)5-2-1-3-8-4-5;7-1-2(8)5-3(9)4(10)6(11)12-5;1-2;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3;7-8,18-20,22-24H,9-17,21H2,1-6H3;20-22,30H,9-19H2,1-8H3;9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27);5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);2,10-12H,3-4H2,1H3;1-4H,(H2,7,9);2,5,7-10H,1H2;;/q;;;;;;;+1;;;;;;-1;+2/p-1/b42-23-,54-32-,55-33-;23-20+,27-26+,31-22+,32-28+;25-20-;;10-9+,23-12+,24-13-;;;;;;;;;;/t;;;21-,22-,29-;20-,22+,25-,26+,27-,28+;12-;11-,12+,14-;;6-,7-,9-;7-;;;2-,5+;;/m...1000.00..0../s1 GSAGGOFGQZMCAZ-RSSMPZOGSA-M OC(=N)c1cccnc1.C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C.CC(CCCC(CCCC(C)C)C)CCC/C(=C\CC1=C(C)C(=O)c2c(C1=O)cccc2)/C.O[C@H]1CCC(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1.OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(O)nc(=N)[nH]2.OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=N2)O.OCC([C@H](C(=NCCC(=O)O)O)O)(C)C.OCc1c(CO)cnc(c1O)C.OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)nc2O)C)O)O)O.OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O.OCC1OC(C(C1OP(=O)(OC(CN=C(CCC1(C)/C/2=C(\C)/C3=N/C(=C\C4=N/C(=C(\C5=NC(C(=N2)C1CC(=N)O)(C)C(C)(CC(=N)O)C5CCC(=N)O)/C)/C(C4CCC(=N)[O-])(C)CC(=N)O)/C(C3CCC(=N)O)(C)C)O)C)O)O)n1cnc2c1cc(C)c(c2)C.OCCc1sc[n+](c1C)Cc1cnc([nH]c1=N)C.CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C.[C-]#N.[Co+2] NPC115739 n.a. UNPD51519 C20H20O13 468.0903907 -3.919 2.23 0.375 8 8 223.67 7 3 33 1 InChI=1S/C20H20O13/c21-10-2-1-8(5-9(10)18(28)29)32-20-17(27)16(26)15(25)13(33-20)6-31-19(30)7-3-11(22)14(24)12(23)4-7/h1-5,13,15-17,20-27H,6H2,(H,28,29)/t13-,15-,16+,17-,20-/m0/s1 AKXKFAIYNXRDEB-SVKXURNBSA-N O[C@@H]1[C@@H](O)[C@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]1O)Oc1ccc(c(c1)C(=O)O)O NPC115753 n.a. 5,5-dimethyl-2-propylcyclopenta-1,3-diene 572123 40837 C10H16 136.1252005 1.4799 2.56 4.845 0 0 0 2 1 10 0 InChI=1S/C10H16/c1-4-5-9-6-7-10(2,3)8-9/h6-8H,4-5H2,1-3H3 DKACPYQJUACLSX-UHFFFAOYSA-N CCCC1=CC(C=C1)(C)C NPC115763 n.a. 5316557 5165 C22H33NO3 359.2460439 -1.4392 3.44 1.486 4 0 38.77 3 6 26 0 InChI=1S/C22H33NO3/c1-4-23-10-11-5-6-18(26-3)22-15(11)7-13(21(22)23)12-9-17(25-2)14-8-16(22)19(12)20(14)24/h11-19,21H,4-10H2,1-3H3/t11-,12?,13?,14?,15?,16?,17-,18?,19?,21?,22?/m0/s1 CWTDIQWAPGCRFL-GGBSZTFJSA-N CO[C@H]1CC2C3C(=O)C1CC3C13C4C2CC1[C@H](CN4CC)CCC3OC NPC115776 n.a. UNPD107523 C17H24O 244.1827154 0.9121 3.22 6.365 1 1 20.23 7 0 18 1 InChI=1S/C17H24O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h4,6,14,16-18H,3,5,7,9-10,12H2,1-2H3/b6-4-,16-14+/t17-/m1/s1 VYFQRHHQNNXVTJ-DRMIUQBLSA-N CCCCCCC/C=C/[C@@H](C#CC#C/C=C\C)O NPC115777 n.a. UNPD134865 C22H28N2O5 400.199822 -2.2181 3.11 1.125 6 3 102.59 5 4 29 0 InChI=1S/C22H28N2O5/c1-3-13-10-24-8-7-22(20-16(23-21(22)28)5-4-6-17(20)26)19(24)9-14(13)15(12-29-2)18(27)11-25/h4-6,12-14,19,25-26H,3,7-11H2,1-2H3,(H,23,28)/b15-12+/t13-,14+,19-,22+/m1/s1 ZKHAJCMSUJTTGZ-RUZTYMMISA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@H]1CC)CC[C@@]12C(=Nc2c1c(O)ccc2)O)/C(=O)CO NPC115783 n.a. MOL005291 C36H54O10 646.3716979 -0.3493 4.32 7.076 10 5 170.82 5 6 46 1 InChI=1S/C36H54O10/c1-31(2)13-15-36(30(43)44)16-14-34(5)19(20(36)17-31)7-8-22-32(3)11-10-23(33(4,18-37)21(32)9-12-35(22,34)6)45-29-26(40)24(38)25(39)27(46-29)28(41)42/h7,18,20-27,29,38-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t20-,21+,22-,23-,24+,25+,26-,27+,29-,32-,33+,34-,35-,36+/m1/s1 NUSHOJSYOLRGAX-IIAUIHIBSA-N O=C[C@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O NPC115784 n.a. 19020980 C22H28O6 388.1885886 -0.762 3.22 3.54 0 0 55.38 6 3 28 0 InChI=1S/C22H28O6/c1-23-15-11-13-9-7-8-10-14-12-16(24-2)20(26-4)22(28-6)18(14)17(13)21(27-5)19(15)25-3/h11-12H,7-10H2,1-6H3 ZEWNZUWKGUGEKA-UHFFFAOYSA-N COc1c2c(CCCCc3c2c(OC)c(c(c3)OC)OC)cc(c1OC)OC NPC115787 n.a. (1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one 636442 ZINC000032296175 20233 C15H22O 218.1670653 1.5591 3 3.975 1 0 17.07 0 3 16 0 InChI=1S/C15H22O/c1-8-5-6-10-9(2)12(16)7-11-14(13(8)10)15(11,3)4/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13-,14-/m1/s1 FUIPJCVSKAWFTI-KLPZLMTLSA-N C[C@@H]1CCC2=C(C)C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C NPC115799 n.a. ZINC000033830117 C19H22O4 314.1518092 2.7901 3.11 4.883 4 0 52.6 9 0 23 0 InChI=1S/C19H22O4/c1-4-5-6-7-8-9-10-11-12-13-14-19(23-18(3)21)15-16-22-17(2)20/h4-5,10-13,19H,14-16H2,1-3H3/b5-4+,11-10+,13-12+/t19-/m1/s1 VFLBRKFVSDXIMN-HPYNDUAGSA-N C/C=C/C#CC#C/C=C/C=C/C[C@@H](OC(=O)C)CCOC(=O)C NPC115802 n.a. UNPD29495 C55H88O23 1116.571639 -4.7162 4.98 3.689 23 12 359.97 14 9 78 3 InChI=1S/C55H88O23/c1-24-34(59)38(63)42(67)46(73-24)77-44-35(60)28(58)20-71-48(44)76-33-12-13-51(5)31(52(33,6)23-56)11-14-54(8)32(51)10-9-26-27-19-50(3,4)15-17-55(27,18-16-53(26,54)7)49(69)78-47-43(68)40(65)37(62)30(75-47)22-72-45-41(66)39(64)36(61)29(74-45)21-70-25(2)57/h9,24,27-48,56,58-68H,10-23H2,1-8H3/t24-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,48+,51-,52-,53+,54+,55+/m0/s1 WHBOJASDMBSUJJ-PKHRUETGSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@]1([C@@H]2CC(CC1)(C)C)C(=O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C)C)O[C@H]1OC[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O NPC115827 n.a. UNPD211460 C24H34O7 434.2304534 2.4086 3.33 3.125 7 1 99.13 4 2 31 0 InChI=1S/C24H34O7/c1-14-9-7-11-15(2)21(29-17(4)25)22-19(16(3)23(28)30-22)13-20(27)24(6,12-8-10-14)31-18(5)26/h10-11,19-22,27H,3,7-9,12-13H2,1-2,4-6H3/t19-,20+,21+,22-,24+/m1/s1 AQXNSUPBAFIQJU-WGNYYXNJSA-N CC1=CCC[C@](C)(OC(=O)C)[C@@H](O)C[C@H]2[C@H]([C@H](C(=CCC1)C)OC(=O)C)OC(=O)C2=C NPC115835 n.a. 2,3-dihydroxypropyl heptadecanoate 107036 C20H40O4 344.2926598 -4.9848 3.22 7.079 4 2 66.76 19 0 24 2 InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h19,21-22H,2-18H2,1H3 SVUQHVRAGMNPLW-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)OCC(CO)O NPC115850 n.a. (3S,5S,8S,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 11870442 ZINC000003978065 20381 C23H32O6 404.2198887 -1.306 3.33 1.546 6 3 104.06 2 5 29 0 InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18-,20+,21-,22-,23-/m0/s1 ODJLBQGVINUMMR-MBJJLBQCSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O NPC115854 n.a. UNPD225087 C19H24O7 364.1522031 -0.3568 2.78 -0.743 7 3 113.29 5 3 26 0 InChI=1S/C19H24O7/c1-8-4-14(25-18(23)9(2)6-20)16-12(7-21)19(24)26-17(16)15-10(3)13(22)5-11(8)15/h11-17,20-22H,1-7H2/t11-,12-,13-,14-,15-,16+,17+/m0/s1 CJTYKXLCZOVRPP-OGEQHFGCSA-N OC[C@@H]1C(=O)O[C@H]2[C@H]1[C@H](CC(=C)[C@H]1[C@@H]2C(=C)[C@H](C1)O)OC(=O)C(=C)CO NPC115870 n.a. 4-(4-hydroxyphenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol 618047 3516 C17H19NO3 285.1364935 -0.868 2.89 1.954 1 2 52.93 2 3 21 0 InChI=1S/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3 VXXVFIKKBBVGIR-UHFFFAOYSA-N COc1cc2c(cc1O)CN(CC2c1ccc(cc1)O)C NPC115872 n.a. (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 23724704 UNPD166825 C27H30O15 596.1741203 -5.335 2.78 -1.798 11 11 239.22 7 5 42 2 InChI=1S/C27H30O15/c28-8-17-19(33)21(35)23(37)26(40-17)42-25-22(36)20(34)18(9-29)41-27(25)39-16-7-13-14(32)5-12(31)6-15(13)38-24(16)10-1-3-11(30)4-2-10/h1-7,17-23,25-29,33-37H,8-9H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 HASVPNDDKSXPGU-WGNLCONDSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC115879 n.a. methyl (12aS)-1,10,11,13-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 5319685 31645 C31H50O6 518.3607393 0.4999 4.21 4.679 6 4 107.22 2 5 37 0 InChI=1S/C31H50O6/c1-17-9-12-31(25(35)37-8)14-13-28(5)18(22(31)30(17,7)36)15-19(32)23-27(4)16-20(33)24(34)26(2,3)21(27)10-11-29(23,28)6/h15,17,19-24,32-34,36H,9-14,16H2,1-8H3/t17?,19?,20?,21?,22?,23?,24?,27-,28?,29?,30?,31?/m0/s1 RFCWIDTZVWTUPH-MENDFBMOSA-N COC(=O)C12CCC(C(C2C2=CC(C3C(C2(CC1)C)(C)CCC1[C@]3(C)CC(C(C1(C)C)O)O)O)(C)O)C NPC115884 n.a. UNPD133629 C23H32O10 468.1995472 2.4836 2.89 2.348 10 2 145.66 11 1 33 1 InChI=1S/C23H32O10/c1-8-11(4)21(27)31-18-16(26)15(25)17(30-14(7)24)19(32-22(28)12(5)9-2)20(18)33-23(29)13(6)10-3/h8-10,15-20,25-26H,1-7H3/b11-8-,12-9-,13-10-/t15-,16-,17-,18-,19+,20+/m1/s1 XEPLPNDOHGTVRI-GWXLIUMUSA-N C/C=C(\C(=O)O[C@H]1[C@H](OC(=O)/C(=C\C)/C)[C@H](O)[C@H]([C@H]([C@@H]1OC(=O)/C(=C\C)/C)OC(=O)C)O)/C NPC115891 n.a. 7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one 100935761 C25H28O4 392.1987594 2.2832 3.77 4.633 1 2 66.76 5 3 29 0 InChI=1S/C25H28O4/c1-15(2)5-7-18-11-17(9-10-22(18)26)21-14-29-24-13-23(27)19(8-6-16(3)4)12-20(24)25(21)28/h5-6,9-13,21,26-27H,7-8,14H2,1-4H3 LOEGFVXNCOSCCY-UHFFFAOYSA-N CC(=CCc1cc(ccc1O)C1COc2c(C1=O)cc(c(c2)O)CC=C(C)C)C NPC115919 n.a. methyl 4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate 10564679 ZINC000039023729 C11H20O8 280.1158176 -2.4376 1.79 -1.388 8 4 125.68 7 1 19 0 InChI=1S/C11H20O8/c1-17-7(13)3-2-4-18-11-10(16)9(15)8(14)6(5-12)19-11/h6,8-12,14-16H,2-5H2,1H3/t6-,8-,9+,10-,11-/m1/s1 RKCVEZHHZBFDSD-WVTGURRWSA-N OC[C@H]1O[C@@H](OCCCC(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC11592 n.a. methyl 7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 3515873 C17H24O10 388.136947 -2.9212 2.23 -1.854 10 5 155.14 6 3 27 0 InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3 IBFYXTRXDNAPMM-UHFFFAOYSA-N OCC1OC(OC2OC=C(C3C2C(=CC3)CO)C(=O)OC)C(C(C1O)O)O NPC115929 n.a. 6,8-dimethoxy-7-[[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]chromen-2-one 101741713 34521 C21H26O6 374.1729386 2.0414 3.11 3.393 2 0 66.52 8 3 27 0 InChI=1S/C21H26O6/c1-13(2)7-6-10-21(3)16(27-21)12-25-19-15(23-4)11-14-8-9-17(22)26-18(14)20(19)24-5/h7-9,11,16H,6,10,12H2,1-5H3 NHOWWFCRJNLVNU-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c(c1OCC1OC1(C)CCC=C(C)C)OC NPC115937 n.a. pentyl 3-methylbutanoate 95978 UNPD70112 C10H20O2 172.1463299 -0.2845 2.34 3.49 2 0 26.3 7 0 12 0 InChI=1S/C10H20O2/c1-4-5-6-7-12-10(11)8-9(2)3/h9H,4-8H2,1-3H3 QURFFFCYNQXLCU-UHFFFAOYSA-N CCCCCOC(=O)CC(C)C NPC115944 n.a. UNPD72229 C14H18O3 234.1255944 0.9655 2.67 1.864 3 1 46.53 0 3 17 0 InChI=1S/C14H18O3/c1-8-4-3-5-10-7-14(16)12(6-11(8)10)9(2)13(15)17-14/h10-11,16H,1,3-7H2,2H3/t10-,11+,14+/m0/s1 OAXKIRPCKWQWOQ-MISXGVKJSA-N C=C1CCC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@@]1(C2)O NPC115951 n.a. [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-4-hydroxyoxan-2-yl]methyl acetate 10674637 UNPD86766 C27H26O14 574.1322555 -2.8477 2.89 1.191 9 4 204.58 10 4 41 0 InChI=1S/C27H26O14/c1-11(28)36-10-20-25(37-12(2)29)23(35)26(38-13(3)30)27(41-20)40-18-7-5-15-21(33)19(39-24(15)22(18)34)9-14-4-6-16(31)17(32)8-14/h4-9,20,23,25-27,31-32,34-35H,10H2,1-3H3/b19-9-/t20-,23+,25-,26-,27-/m1/s1 NINVIEQDXJUHKJ-UOKQHCMCSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O/C(=C\c2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1OC(=O)C)O)OC(=O)C NPC115957 n.a. 3082153 C20H34O3 322.2507949 -0.2099 3.33 4.018 3 3 60.69 1 4 23 0 InChI=1S/C20H34O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15-,16+,18+,19?,20-/m0/s1 JRMZVZSBORMZSD-ZRRPMYOLSA-N OC[C@@]1(O)CC23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)[C@@H](CC1)O)C NPC115976 n.a. 1-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-2-ium-2-yl)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)pent-4-en-1-one 5320561 17296 C31H28N4O5 537.213795 -1.0737 3.88 2.819 4 2 102.34 9 6 40 0 InChI=1S/C31H28N4O5/c1-17(28-31-27(23(39-4)14-32-28)19-9-7-11-22(38-3)30(19)34-31)12-13-25(36)35-15-20-26(24(16-35)40-5)18-8-6-10-21(37-2)29(18)33-20/h6-11,14-16H,1,12-13H2,2-5H3,(H,32,34)/p+1 LDKNXJDSJYJMLA-UHFFFAOYSA-O COc1c[nH]c(c2c1c1cccc(c1n2)OC)C(=C)CCC(=O)[n+]1cc(OC)c2c(c1)[nH]c1c2cccc1OC NPC115979 n.a. (2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol 21160900 UNPD23517 C40H56O3 584.4229457 7.8504 5.53 9.229 3 2 49.69 9 3 43 1 InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36-,40+/m0/s1 JRHJXXLCNATYLS-SOOLLQOPSA-N C/C(=C\C=C\C=C(\C=C\C=C(\[C@@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C NPC115984 n.a. UNPD127195 C25H40O3 388.2977451 1.0603 3.88 7.319 3 1 46.53 5 4 28 1 InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18-,19-,20-,21-,22+,24-,25+/m0/s1 IMNIZYXAQQBADI-JXNJIBEZSA-N COC(=O)CC[C@@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC115993 n.a. 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-ene 57351001 C10H16 136.1252005 1.6288 2.56 4.177 0 0 0 1 2 10 0 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3/t9?,10-/m0/s1 KQAZVFVOEIRWHN-AXDSSHIGSA-N CC1=CC[C@@]2(C1C2)C(C)C NPC115997 n.a. UNPD202641 C21H20O8 400.1158176 -0.7034 2.89 1.874 1 1 92.68 4 4 29 0 InChI=1S/C21H20O8/c1-10-18(12-8-13(24-2)17(23)14(9-12)25-3)29-20-15(26-4)7-11-5-6-16(22)28-19(11)21(20)27-10/h5-10,18,23H,1-4H3/t10-,18-/m1/s1 FVBTTWTYDYBUNY-MLCYQJTMSA-N COc1cc2ccc(=O)oc2c2c1O[C@H]([C@H](O2)C)c1cc(OC)c(c(c1)OC)O NPC116003 n.a. (E)-tetradec-9-enoic acid 5312402 ZINC000001531062 25449 C14H26O2 226.1932801 -1.1907 2.78 5.916 2 1 37.3 11 0 16 2 InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5+ YWWVWXASSLXJHU-AATRIKPKSA-N CCCC/C=C/CCCCCCCC(=O)O NPC116018 n.a. 14396865 UNPD97527 C20H26O9 410.1576824 -2.2967 2.67 -1.275 9 6 156.91 0 5 29 1 InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,9-14,16,21-24,26-27H,2,5-6H2,1,3H3/t9-,10-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m0/s1 QPHFGJSVJHRLFM-KKSWBDSZSA-N O[C@H]1C=C(C)[C@H]2[C@@]([C@@H]1O)(C)[C@H]1[C@@]3(O)OC[C@]41[C@@H](C2)OC(=O)[C@@H]([C@]4(C(=C)[C@H]3O)O)O NPC116027 n.a. 6452886 UNPD32844 C19H17NO5 339.1106726 -0.8745 2.89 1.372 2 1 60.39 0 6 25 0 InChI=1S/C19H17NO5/c21-18-11-1-2-14-19(25-9-22-14)13(11)7-20-4-3-10-5-15-16(24-8-23-15)6-12(10)17(18)20/h1-2,5-6,17-18,21H,3-4,7-9H2/t17-,18-/m1/s1 DKRYSHHGXFYAHR-QZTJIDSGSA-N O[C@H]1[C@@H]2N(CCc3c2cc2OCOc2c3)Cc2c1ccc1c2OCO1 NPC116033 n.a. 11420564 ZINC000095910434 5204 C26H28N2O8 496.1845659 -2.5288 3.22 1.566 10 4 141.81 4 6 36 0 InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18-,19-,21-,22+,23-,25+,26+/m1/s1 BNDDTTIRGZIQSE-URGBAVMWSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)Cc2c1nc1ccccc1c2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC116034 n.a. 1-(5,7,8-trimethoxy-2,2-dimethylchromen-6-yl)ethanone 624052 UNPD26708 7667 C16H20O5 292.1310737 0.4985 2.67 1.403 1 0 53.99 4 2 21 0 InChI=1S/C16H20O5/c1-9(17)11-12(18-4)10-7-8-16(2,3)21-13(10)15(20-6)14(11)19-5/h7-8H,1-6H3 NIRIGVIWLIYHJU-UHFFFAOYSA-N COc1c2OC(C)(C)C=Cc2c(c(c1OC)C(=O)C)OC NPC116062 n.a. ZINC000059586899 C19H20O5 328.1310737 1.501 3 2.333 3 0 57.9 6 3 24 0 InChI=1S/C19H20O5/c1-12(2)6-8-22-11-15-13-4-5-17(20)24-19(13)16(10-21-3)18-14(15)7-9-23-18/h4-7,9H,8,10-11H2,1-3H3 YBUHBSKALIMQTG-UHFFFAOYSA-N COCc1c2occc2c(c2c1oc(=O)cc2)COCC=C(C)C NPC11607 n.a. ZINC000014455725 C24H26O7 426.1678532 0.4788 3.33 2.201 2 3 105.45 3 4 31 0 InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(10-15(26)22(12)29-5)30-17-9-14(25)13-8-18(27)24(3,4)31-23(13)20(17)21(19)28/h6,9-10,18,25-27H,7-8H2,1-5H3/t18-/m1/s1 YHXWPTCZEWMDBD-GOSISDBHSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c2c1OC(C)(C)[C@@H](C2)O)O NPC116076 n.a. 44257422 22464 C23H20O7 408.120903 -0.2871 3.22 1.766 1 1 83.45 3 5 30 0 InChI=1S/C23H20O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,24H,1,6,9H2,2-4H3 STFNGWNFASVBRR-UHFFFAOYSA-N COc1cc2OCc3c(c2cc1OC)c(=O)c1c(o3)c2CC(Oc2cc1O)C(=C)C NPC11609 n.a. copper 23978 25168 Cu 62.9295975 1.35 0 0 0 0 0 0 1 0 InChI=1S/Cu RYGMFSIKBFXOCR-UHFFFAOYSA-N [Cu] NPC116112 n.a. (1S,4aS,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid 101675266 UNPD179676 C22H34O4 362.2457096 2.0165 3.44 4.756 4 1 63.6 7 2 26 0 InChI=1S/C22H34O4/c1-15(11-14-26-17(3)23)7-9-18-16(2)8-10-19-21(18,4)12-6-13-22(19,5)20(24)25/h11,19H,6-10,12-14H2,1-5H3,(H,24,25)/b15-11+/t19-,21-,22+/m1/s1 VYHQRVHVJIOYAH-SIXDBYLKSA-N C/C(=C\COC(=O)C)/CCC1=C(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O NPC116113 n.a. (E)-1-[4,6-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 11360266 5262 C20H20O6 356.1259884 -1.2919 3 2.791 2 4 107.22 4 3 26 0 InChI=1S/C20H20O6/c1-20(2,25)17-9-13-16(26-17)10-15(23)18(19(13)24)14(22)8-5-11-3-6-12(21)7-4-11/h3-8,10,17,21,23-25H,9H2,1-2H3/b8-5+ CVUMBCAEYKOWBS-VMPITWQZSA-N Oc1ccc(cc1)/C=C/C(=O)c1c(O)cc2c(c1O)CC(O2)C(O)(C)C NPC116115 n.a. (3R)-3-[(2S)-6-methylhept-5-en-2-yl]-6-methylidenecyclohexene 12315492 UNPD93195 C15H24 204.1878008 3.1924 3.11 6.399 0 0 0 4 1 15 1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1 PHWISBHSBNDZDX-LSDHHAIUSA-N C[C@H]([C@H]1CCC(=C)C=C1)CCC=C(C)C NPC116123 n.a. 21573749 UNPD78333 C22H31NO2 341.2354792 -0.0067 3.55 3.024 3 1 40.54 0 5 25 0 InChI=1S/C22H31NO2/c1-13-17-6-7-18-16-5-4-14-10-15(24)8-9-21(14,2)20(16)19(25)11-22(17,18)12-23(13)3/h8-10,13,16-20,25H,4-7,11-12H2,1-3H3/t13-,16-,17+,18-,19+,20+,21-,22-/m0/s1 FNCKOVJIJVZKHE-OIPWLAMZSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]23[C@H]1CC[C@@H]3[C@@H](N(C2)C)C)C NPC116130 n.a. (4S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol 101626350 C10H18O 154.1357652 0.5023 2.45 2.756 1 1 20.23 1 2 11 0 InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8?,9-,10?/m0/s1 KXSDPILWMGFJMM-KYHHOPLUSA-N CC(C12CC[C@](C2C1)(C)O)C NPC116135 n.a. 456408 C16H26O5 298.1780239 0.6572 2.67 3.334 5 0 46.15 1 3 21 0 InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15?,16-/m1/s1 SXYIRMFQILZOAM-GXTLMGRASA-N CO[C@H]1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC11614 n.a. (1R,3aR,9aS)-1,4,4,7-tetramethyl-2,3,3a,5a,8,9-hexahydro-1H-cyclopenta[c][1]benzofuran 91747401 C15H24O 220.1827154 1.6691 3 3.988 1 0 9.23 0 3 16 0 InChI=1S/C15H24O/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)16-13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12+,13?,15+/m1/s1 JGKMDLIITSKWAD-VSUHMYSYSA-N CC1=CC2[C@@]3(CC1)[C@H](C)CC[C@H]3C(O2)(C)C NPC116140 n.a. (2R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-phenylacetonitrile 123133484 UNPD95016 C20H27NO11 457.1584107 -4.0765 2.34 -0.64 12 7 202.32 7 3 32 2 InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)29-20-18(16(27)14(25)12(8-23)31-20)32-19-17(28)15(26)13(24)11(7-22)30-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+/m0/s1 YGHHWSRCTPQFFC-YSCNKMLASA-N OC[C@H]1O[C@@H](O[C@H](c2ccccc2)C#N)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC116161 n.a. (E)-N-[(5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 101936590 UNPD59071 C28H42N2O2 438.3246286 2.758 4.1 5.898 4 1 52.9 4 4 32 1 InChI=1S/C28H42N2O2/c1-8-17(2)26(32)29-24-14-16-28(5)22-13-15-27(4)20(18(3)30(6)7)11-12-21(27)19(22)9-10-23(28)25(24)31/h8,11,14,18-19,21-23H,9-10,12-13,15-16H2,1-7H3,(H,29,32)/b17-8+/t18-,19-,21-,22-,23-,27+,28+/m0/s1 QSIASPXMKRQPDR-DDVRDOFFSA-N C/C=C(/C(=NC1=CC[C@]2([C@H](C1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2[C@@H](N(C)C)C)C)C)O)\C NPC116168 n.a. 21635708 ZINC000085667032 690 C20H30O2 302.2245802 0.9366 3.44 5.398 2 1 29.46 0 3 22 1 InChI=1S/C20H30O2/c1-16(2)14-5-7-18-9-8-17(3,12-18)6-4-15(18)19(14)10-11-20(16,21)22-13-19/h8-9,14-15,21H,4-7,10-13H2,1-3H3/t14-,15-,17-,18+,19+,20-/m0/s1 RRYTXWAMRRHHAA-UMBUOUCESA-N C[C@]12CC[C@H]3[C@@](C2)(C=C1)CC[C@@H]1[C@@]23CC[C@](OC2)(C1(C)C)O NPC116190 n.a. 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]-4-methoxybenzoic acid 91602664 ZINC000013383432 C24H18O8 434.1001675 -1.7676 3.22 2.843 3 3 122.52 5 4 32 0 InChI=1S/C24H18O8/c1-30-14-6-3-12(4-7-14)20-11-18(27)22-17(26)10-16(25)21(23(22)32-20)15-9-13(24(28)29)5-8-19(15)31-2/h3-11,25-26H,1-2H3,(H,28,29) ZCKYJHDZQINADF-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)C(=O)O NPC116199 n.a. UNPD221693 C25H28O15 568.1428202 -5.3519 2.56 -1.334 11 9 253.13 8 4 40 2 InChI=1S/C25H28O15/c26-12-4-1-9(5-14(12)28)17(30)18(31)11-3-2-10(6-13(11)27)39-25-23(36)21(34)20(33)16(40-25)8-38-24-22(35)19(32)15(29)7-37-24/h1-6,15-16,19-29,32-36H,7-8H2/t15-,16-,19+,20-,21+,22-,23-,24+,25-/m1/s1 ATWRMSDYUIIQMP-KSASGUHWSA-N O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)Oc1ccc(c(c1)O)C(=O)C(=O)c1ccc(c(c1)O)O NPC116216 n.a. [(4aS,7R,8aR)-6,9,9-trimethyl-4a,7,8,8a-tetrahydro-4H-benzo[f][1]benzofuran-7-yl] acetate 23424936 UNPD174792 C17H22O3 274.1568946 1.7791 3 3.183 2 0 39.44 2 3 20 0 InChI=1S/C17H22O3/c1-10-7-13-8-12-5-6-19-16(12)17(3,4)14(13)9-15(10)20-11(2)18/h5-7,13-15H,8-9H2,1-4H3/t13-,14-,15-/m1/s1 DQLVIRKZAZZWMC-RBSFLKMASA-N CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C1C)Cc1c(C2(C)C)occ1 NPC116230 n.a. 101944737 12659 C22H28O7 404.1835032 -0.5967 3.11 1.848 7 0 88.13 2 5 29 0 InChI=1S/C22H28O7/c1-13(23)28-20(4)16(24)14-15-18(2,17(25)27-14)6-5-7-19(15,3)22(20)9-8-21(29-22)10-11-26-12-21/h10-11,14-15H,5-9,12H2,1-4H3/t14-,15-,18-,19-,20-,21+,22+/m0/s1 NEDHMGGDODFBIE-VNWXRZPYSA-N CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3([C@H]2[C@]([C@@]21CC[C@]1(O2)COC=C1)(C)CCC3)C NPC116232 n.a. UNPD184683 C17H19NO5 317.1263227 -0.5137 2.67 3.762 6 0 72.91 7 2 23 0 InChI=1S/C17H19NO5/c1-12(19)22-15-10-18(11-16(15)23-13(2)20)17(21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3/b9-8+/t15-,16-/m1/s1 BLUFKOASZPTGNZ-GUFYHEMZSA-N O=C(N1C[C@H]([C@@H](C1)OC(=O)C)OC(=O)C)/C=C/c1ccccc1 NPC116260 n.a. 2-(1,3-benzodioxol-5-yl)-5,6,7,8-tetramethoxychromen-4-one 97151 UNPD171178 C20H18O8 386.1001675 -1.0135 2.78 1.719 1 0 81.68 5 4 28 0 InChI=1S/C20H18O8/c1-22-16-15-11(21)8-13(10-5-6-12-14(7-10)27-9-26-12)28-17(15)19(24-3)20(25-4)18(16)23-2/h5-8H,9H2,1-4H3 LKUJKDQDJLCGCT-UHFFFAOYSA-N COc1c(OC)c2oc(cc(=O)c2c(c1OC)OC)c1ccc2c(c1)OCO2 NPC116272 n.a. 5,6-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-8-methylchromen-4-one 44258710 UNPD24121 C17H14O6 314.0790382 -1.6344 2.67 2.348 2 3 96.22 2 3 23 0 InChI=1S/C17H14O6/c1-8-7-11(19)13(20)12-14(21)17(22-2)16(23-15(8)12)9-3-5-10(18)6-4-9/h3-7,18-20H,1-2H3 BUWDKAOCACVEON-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)c(cc2C)O)c1ccc(cc1)O NPC116280 n.a. 101400564 UNPD87058 C45H74O18 902.4875155 -5.2301 4.43 1.973 18 11 287.14 12 8 63 3 InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h6,19-21,23-42,46-56H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45-/m1/s1 KNZSXKKCTOYLSV-JPHOUZCVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(O)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC116285 n.a. ZINC000043335520 C37H68O7 624.4965045 -8.914 4.76 9.589 7 4 116.45 28 2 44 2 InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31-,32+,33+,34-,35+,36-/m0/s1 ALYPJDVVTYTPDW-FBINCNKYSA-N CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O NPC116287 n.a. (5S)-5-(hydroxymethyl)oxolan-2-one 2733813 C5H8O3 116.0473441 -0.8434 1.68 -0.453 3 1 46.53 1 1 8 0 InChI=1S/C5H8O3/c6-3-4-1-2-5(7)8-4/h4,6H,1-3H2/t4-/m0/s1 NSISJFFVIMQBRN-BYPYZUCNSA-N OC[C@@H]1CCC(=O)O1 NPC116295 n.a. (2Z)-2-benzylideneoctanal 1715135 UNPD199052 32782 C15H20O 216.1514153 -0.9585 3 6.906 1 0 17.07 7 1 16 1 InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3/b15-12- GUUHFMWKWLOQMM-QINSGFPZSA-N CCCCCC/C(=C/c1ccccc1)/C=O NPC116304 n.a. 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one 25209201 UNPD184876 C29H34O6 478.2355388 3.1364 3.99 5.361 1 3 96.22 8 3 35 1 InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-20-23(34-6)15-22(30)24-26(32)21-14-19(12-10-17(3)4)25(31)27(33)29(21)35-28(20)24/h8,10-11,14-15,30-31,33H,7,9,12-13H2,1-6H3/b18-11+ IFIXCYWLTZMGQX-WOJGMQOQSA-N COc1cc(O)c2c(c1C/C=C(/CCC=C(C)C)\C)oc1c(c2=O)cc(c(c1O)O)CC=C(C)C NPC116305 n.a. MOL000021 C21H24O5 356.1623739 3.0859 3.22 3.788 5 1 72.83 10 0 26 0 InChI=1S/C21H24O5/c1-18(2)17-21(24)26-20(14-16-25-19(3)23)13-11-9-7-5-4-6-8-10-12-15-22/h7,9-13,17,20,22H,14-16H2,1-3H3/b9-7+,12-10-,13-11+/t20-/m1/s1 CQDVFBMTEZFKKY-JAPNHWDDSA-N OC/C=C\C#CC#C/C=C/C=C/[C@@H](OC(=O)C=C(C)C)CCOC(=O)C NPC116315 n.a. UNPD116072 C55H98O7 870.7312555 -4.8876 6.74 20.295 7 3 105.45 29 5 62 2 InChI=1S/C55H98O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-49(57)62-52-48(38-56)61-53(51(59)50(52)58)60-43-33-35-54(6)42(37-43)29-30-44-46-32-31-45(55(46,7)36-34-47(44)54)40(5)27-28-41(9-2)39(3)4/h29,39-41,43-48,50-53,56,58-59H,8-28,30-38H2,1-7H3/t40-,41-,43+,44+,45-,46+,47+,48-,50-,51-,52-,53-,54+,55-/m1/s1 CBLYMGCSIKNWSM-GIEVWACTSA-N CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C1)C NPC116317 n.a. (1S,3R,4R,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid 465405 UNPD211699 C25H24O12 516.1267762 -2.3865 2.89 1.514 8 7 211.28 9 3 37 1 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/t19-,20-,23-,25+/m1/s1 YDDUMTOHNYZQPO-BBLPPJRLSA-N O=C(O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(c(c2)O)O)(C[C@H]([C@H]1O)O)C(=O)O)C=Cc1ccc(c(c1)O)O NPC116338 n.a. 2-(4-methylcyclohexyl)propan-2-ol 10353 C10H20O 156.1514153 0.9835 2.45 3.331 1 1 20.23 1 1 11 0 InChI=1S/C10H20O/c1-8-4-6-9(7-5-8)10(2,3)11/h8-9,11H,4-7H2,1-3H3 UODXCYZDMHPIJE-UHFFFAOYSA-N CC1CCC(CC1)C(O)(C)C NPC116342 n.a. [(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,12aR,14bS)-8,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-1H-picene-4a-carboxylate 21628393 UNPD146076 C35H54O10 634.3716979 -1.231 4.21 4.668 10 6 173.98 4 6 45 1 InChI=1S/C35H54O10/c1-30(2)9-11-35(29(43)45-28-25(41)24(40)22(39)16-44-28)12-10-33(5)18(19(35)13-30)7-8-23-31(3)14-21(38)27(42)32(4,17-36)26(31)20(37)15-34(23,33)6/h7,19-20,22-28,36-37,39-42H,8-17H2,1-6H3/t19-,20+,22-,23+,24-,25+,26+,27-,28-,31+,32-,33+,34+,35-/m0/s1 DMHZAJKTZWTGSC-HYOIHTSTSA-N OC[C@]1(C)[C@@H](O)C(=O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)C)C NPC116349 n.a. 7-hydroxy-6,8-dimethoxy-2-methylisoquinolin-1-one 5315819 ZINC000013385594 3512 C12H13NO4 235.0844579 -1.1496 2.23 0.197 2 1 59 2 2 17 0 InChI=1S/C12H13NO4/c1-13-5-4-7-6-8(16-2)10(14)11(17-3)9(7)12(13)15/h4-6,14H,1-3H3 OJLLODMRNXRZIT-UHFFFAOYSA-N COc1c(O)c(OC)cc2c1c(=O)n(cc2)C NPC116350 n.a. [(3S,8R,9S,10R,13R,14S,17S)-3-(dimethylamino)-17-[(1S)-1-(dimethylamino)ethyl]-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol 14543701 UNPD102912 C25H44N2O 388.345364 0.1596 3.88 4.5 3 1 26.71 4 4 28 0 InChI=1S/C25H44N2O/c1-17(26(3)4)21-9-10-23-20-8-7-18-15-19(27(5)6)11-13-24(18,2)22(20)12-14-25(21,23)16-28/h7,17,19-23,28H,8-16H2,1-6H3/t17-,19-,20+,21+,22-,23-,24-,25-/m0/s1 UCNIUVSOJLHWRM-DPBQVHGISA-N OC[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@@H]1[C@@H](N(C)C)C)CC=C1[C@]3(C)CC[C@@H](C1)N(C)C NPC116361 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate 88134720 UNPD96567 C48H78O18 942.5188157 -3.0487 4.76 5.456 18 11 294.98 11 8 66 4 InChI=1S/C48H78O18/c1-21(2)22-10-15-48(43(60)66-42-39(59)36(56)33(53)26(64-42)20-61-40-37(57)34(54)31(51)24(18-49)62-40)17-16-46(6)23(30(22)48)8-9-28-45(5)13-12-29(44(3,4)27(45)11-14-47(28,46)7)65-41-38(58)35(55)32(52)25(19-50)63-41/h22-42,49-59H,1,8-20H2,2-7H3/t22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,45-,46+,47+,48-/m0/s1 LOHPNXPOCRDJSL-JZYZLOROSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H](C5(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC116368 n.a. 2,4-dihydroxy-6-methylbenzaldehyde 251690 UNPD23946 C8H8O3 152.0473441 -0.471 2.01 1.273 1 2 57.53 1 1 11 0 InChI=1S/C8H8O3/c1-5-2-6(10)3-8(11)7(5)4-9/h2-4,10-11H,1H3 LJFQTUKKYWDRAT-UHFFFAOYSA-N O=Cc1c(C)cc(cc1O)O NPC116369 n.a. 6-(hydroxymethyl)-4-oxopyran-3-olate 25202640 31407 C6H6O4 141.0187836 -2.2464 1.68 -0.13 4 1 69.59 1 1 10 0 InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2/p-1 BEJNERDRQOWKJM-UHFFFAOYSA-M [O-]c1coc(cc1=O)CO NPC116387 n.a. 2-ethyl-4-hydroxy-3-methyl-2H-furan-5-one 61199 36536 C7H10O3 142.0629942 -0.0271 1.9 1.391 3 1 46.53 1 1 10 0 InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3 IUFQZPBIRYFPFD-UHFFFAOYSA-N CCC1OC(=O)C(=C1C)O NPC116391 n.a. UNPD133718 C21H22O11 450.1162115 -4.5104 2.56 -1.712 6 8 197.37 3 4 32 1 InChI=1S/C21H22O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-4,13-14,17-19,21-26,28-30H,5-6H2/t13-,14-,17-,18+,19-,21+/m1/s1 CMVYWFJFAHQVQP-PFGOOLOPSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@H](CC2=O)c1ccc(c(c1)O)O)O NPC116392 n.a. 2-[(1R,2S,3R,4R,5S,6R)-3-(diaminomethylideneamino)-4-[(2R,5S)-3-[(3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]-4-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine 11968896 18639 C21H39N7O12 581.2656697 -6.6346 1.68 -3.966 19 15 342.43 11 3 40 3 InChI=1S/C21H39N7O12/c1-26-9-14(35)11(32)5(2-29)38-16(9)7-18(39-6(3-30)21(7,37)4-31)40-17-10(28-20(24)25)12(33)8(27-19(22)23)13(34)15(17)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7?,8+,9-,10+,11-,12-,13+,14-,15-,16?,17+,18-,21?/m0/s1 YSRDCKQXNRQPTP-LAXMEKGTSA-N OC[C@@H]1OC([C@H]([C@@H]([C@H]1O)O)NC)C1[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H]([C@@H]([C@H]2NC(=N)N)O)NC(=N)N)O[C@H](C1(O)C=O)CO NPC116393 n.a. 11050344 UNPD99856 4423 C31H48O12 612.314577 -2.7572 3.55 1.69 12 7 195.6 7 6 43 2 InChI=1S/C31H48O12/c1-15-10-30-8-5-19-28(2,20(30)9-17(33)16(15)11-30)6-4-7-29(19,3)27(38)43-25-23(36)22(35)21(34)18(42-25)12-40-26-24(37)31(39,13-32)14-41-26/h16-26,32-37,39H,1,4-14H2,2-3H3/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25+,26-,28-,29-,30-,31-/m1/s1 PKBUZKXTOSRKKX-MUNMXRCNSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC(=O)[C@]2(C)CCC[C@@]3([C@@H]2CC[C@@]24[C@H]3C[C@H]([C@H](C4)C(=C)C2)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC116406 n.a. 1-hydroxy-3,6,7-trimethoxyxanthen-9-one 5318373 ZINC000006483508 C16H14O6 302.0790382 -1.0336 2.56 1.208 1 1 74.22 3 3 22 0 InChI=1S/C16H14O6/c1-19-8-4-10(17)15-14(5-8)22-11-7-13(21-3)12(20-2)6-9(11)16(15)18/h4-7,17H,1-3H3 YBXGACGRJWDKHC-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)OC)OC NPC116418 n.a. (1R,2S)-1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol 25209868 ZINC000059086765 26969 C18H20O5 316.1310737 -1.362 2.89 1.354 3 5 101.15 6 2 23 0 InChI=1S/C18H20O5/c1-2-3-12-8-11(4-6-15(12)20)14-9-13(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18+/m0/s1 LKYOLPWSGNGKSH-ZWKOTPCHSA-N C=CCc1cc(ccc1O)c1cc(ccc1O)[C@H]([C@H](CO)O)O NPC116419 n.a. 3-methyloctan-2-ol 542298 35274 C9H20O 144.1514153 -0.8831 2.34 3.315 1 1 20.23 5 0 10 0 InChI=1S/C9H20O/c1-4-5-6-7-8(2)9(3)10/h8-10H,4-7H2,1-3H3 WQADSKJNOTZWML-UHFFFAOYSA-N CCCCCC(C(O)C)C NPC116427 n.a. 2-(1a,4-dimethyl-3,3a,4,5,6,7,7a,7b-octahydro-2H-naphtho[1,2-b]oxiren-7-yl)prop-2-enoic acid 5317134 25784 C15H22O3 250.1568946 0.7315 2.78 3.159 3 1 49.83 2 3 18 0 InChI=1S/C15H22O3/c1-8-4-5-11(9(2)14(16)17)12-10(8)6-7-15(3)13(12)18-15/h8,10-13H,2,4-7H2,1,3H3,(H,16,17) CQNNGKUJKJXDCO-UHFFFAOYSA-N CC1CCC(C2C1CCC1(C2O1)C)C(=C)C(=O)O NPC116432 n.a. butyl tridecyl sulfite 6420803 33420 C17H36O3S 320.238516 -4.0746 2.89 6.151 3 0 54.74 17 0 21 2 InChI=1S/C17H36O3S/c1-3-5-7-8-9-10-11-12-13-14-15-17-20-21(18)19-16-6-4-2/h3-17H2,1-2H3 XRVKVNPMLQRAQW-UHFFFAOYSA-N CCCCCCCCCCCCCOS(=O)OCCCC NPC116452 n.a. 91746471 C15H24 204.1878008 2.0475 3.11 5.743 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3/t10-,11+,15+/m1/s1 CSKINCSXMLCMAR-ZETOZRRWSA-N C[C@@H]1CCC2=C1C[C@@H]1CC[C@@]2(C1(C)C)C NPC116461 n.a. 102106320 C34H44O9 596.298533 0.8013 4.21 1.942 9 1 125.43 8 6 43 0 InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30?,33-,34-/m0/s1 FPZMKWNKHQRDMW-SETNVNAPSA-N CC(=O)OC1[C@@H]2C(=C3[C@]1(C[C@@]12C(=O)O[C@H]2[C@@H]1[C@H](O)C(=C(C2)C)[C@H](CCCOC(=O)C)C)[C@@H](C)C[C@H]1[C@H](C3)C(=C)C(=O)O1)C NPC116467 n.a. (4R,4aS,5R)-4-hydroxy-4a,5-dimethyl-5,6-dihydro-4H-naphthalene-1,7-dione 101316814 ZINC000070455012 15256 C12H14O3 206.0942943 -0.0713 2.45 0.097 3 1 54.37 0 2 15 0 InChI=1S/C12H14O3/c1-7-5-8(13)6-9-10(14)3-4-11(15)12(7,9)2/h3-4,6-7,11,15H,5H2,1-2H3/t7-,11-,12+/m1/s1 OJECHLISLNGTRS-HFKOZYHYSA-N O=C1C[C@@H](C)[C@]2(C(=C1)C(=O)C=C[C@H]2O)C NPC116474 n.a. 3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 5748554 11894 C20H18O10 418.0899968 -3.9211 2.56 0.423 6 6 166.14 4 4 30 1 InChI=1S/C20H18O10/c21-7-13-15(25)17(27)20(29-13)30-19-16(26)14-11(24)5-10(23)6-12(14)28-18(19)8-1-3-9(22)4-2-8/h1-6,13,15,17,20-25,27H,7H2/t13-,15+,17-,20+/m1/s1 POQICXMTUPVZMX-WNJKXWAASA-N OC[C@H]1O[C@H]([C@@H]([C@H]1O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC11648 n.a. 4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid 5315599 C16H18O9 354.0950822 -2.1962 2.23 -0.876 7 6 164.75 5 2 25 1 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+ GYFFKZTYYAFCTR-DUXPYHPUSA-N O=C(OC1C(O)CC(CC1O)(O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC116497 n.a. UNPD164985 C30H46O3 454.3446953 1.9091 4.43 8.351 3 0 43.37 0 6 33 1 InChI=1S/C30H46O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-21,23-24H,8-16H2,1-7H3/t17-,18+,19-,20+,21-,23+,24+,27+,28-,29-,30+/m1/s1 FKLMABCAWHPKCD-LTKKINRQSA-N C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@@H]1[C@H](OC3=O)C[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C NPC116502 n.a. 12-methyltrideca-1,5,9,11-tetraene 564371 UNPD215941 C14H22 190.1721507 4.2217 3 6.062 0 0 0 7 0 14 1 InChI=1S/C14H22/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h4,7-8,11-13H,1,5-6,9-10H2,2-3H3 JSNIXUNQFVQSSK-UHFFFAOYSA-N C=CCCC=CCCC=CC=C(C)C NPC116505 n.a. (2S,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol 98620495 MOL010788 C15H14O6 290.0790382 -2.6068 2.45 0.339 2 5 110.38 1 3 21 0 InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15-/m0/s1 FSVMLWOLZHGCQX-KKUMJFAQSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2[C@@H]([C@@H]1O)O)O NPC11651 n.a. propane 6334 UNPD104483 C3H8 44.06260026 -0.1854 1.79 2.047 0 0 0 0 0 3 0 InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 ATUOYWHBWRKTHZ-UHFFFAOYSA-N CCC NPC116517 n.a. (2R)-2-amino-3-[(R)-prop-2-enylsulfinyl]propanoic acid 51399534 ZINC000001531038 C6H11NO3S 177.0459642 -0.9373 1.57 -3.89 4 2 99.6 5 0 11 0 InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11+/m0/s1 XUHLIQGRKRUKPH-ULHQUTTKSA-N N[C@H](C(=O)O)C[S@](=O)CC=C NPC116518 n.a. 1-ethenyl-4-ethylbenzene 18940 C10H12 132.0939004 1.0144 2.56 5.846 0 0 0 2 1 10 1 InChI=1S/C10H12/c1-3-9-5-7-10(4-2)8-6-9/h3,5-8H,1,4H2,2H3 WHFHDVDXYKOSKI-UHFFFAOYSA-N CCc1ccc(cc1)C=C NPC116520 n.a. (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 5282218 UNPD150796 C40H56O4 600.4178603 6.87 5.42 8.964 4 2 65.52 10 4 44 1 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 SZCBXWMUOPQSOX-NLNQYMAJSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C NPC116538 n.a. UNPD22252 C17H24O10 388.136947 -2.2925 2.23 -0.964 10 4 144.14 5 3 27 0 InChI=1S/C17H24O10/c1-3-7-11-8(15(22)24-6-10(11)23-2)5-25-16(7)27-17-14(21)13(20)12(19)9(4-18)26-17/h3,5,7,9-14,16-21H,1,4,6H2,2H3/t7-,9-,10+,11+,12-,13+,14-,16+,17+/m1/s1 IFQDEJFBZLWXHW-LCGRZRGJSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1[C@@H](OC)COC2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC116545 n.a. UNPD182170 C21H30O11 458.1788118 -1.9372 2.56 0.266 9 5 156.53 9 3 32 0 InChI=1S/C21H30O11/c1-4-5-11-6-7-12(13(8-11)27-2)31-19-17(24)16(23)15(22)14(32-19)9-29-20-18(25)21(26,28-3)10-30-20/h4,6-8,14-20,22-26H,1,5,9-10H2,2-3H3/t14-,15-,16+,17-,18+,19-,20-,21+/m1/s1 LDBBMLXDYNZJSP-KGMNEAJASA-N C=CCc1ccc(c(c1)OC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)OC)[C@H]([C@@H]([C@H]1O)O)O NPC116550 n.a. ZINC000095910223 C31H34O16 662.184685 -4.4205 3.11 1.1 12 6 237.2 9 5 47 2 InChI=1S/C31H34O16/c1-11-21(36)24(39)25(40)30(41-11)45-17-9-18(35)20-19(10-17)46-26(15-5-7-16(34)8-6-15)28(23(20)38)47-31-29(44-14(4)33)27(43-13(3)32)22(37)12(2)42-31/h5-12,21-22,24-25,27,29-31,34-37,39-40H,1-4H3/t11-,12-,21-,22-,24+,25-,27+,29+,30+,31-/m0/s1 FRCCTBPYYAMKIB-NPUWCUHJSA-N CC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1OC(=O)C)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(cc1)O NPC116551 n.a. 46173202 7251 C33H35N5O5 582.2716443 -3.2405 3.99 3.749 9 3 122.52 4 8 43 0 InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p+1/t21-,25?,26+,27?,32?,33+/m1/s1 XCGSFFUVFURLIX-UVWUFNMESA-O OC(=NC1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1C2CCC1)O)[C@H]1CN(C)C2C(=C1)c1cccc3c1C(=C[NH+]3)C2 NPC116560 n.a. 9851833 UNPD88783 C37H40N2O6 608.288637 -0.1345 4.65 5.579 2 1 72.86 3 6 45 1 InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 YJRWQNIRFXVBRB-URLMMPGGSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1O)OC)C NPC116592 n.a. 73353432 UNPD219344 C29H38O7 498.2617536 -0.943 3.88 4.658 7 3 116.59 4 5 36 0 InChI=1S/C29H38O7/c1-16-15-29(34)20(21(16)35-19(31)12-11-17-9-7-6-8-10-17)22(32)27(4)14-13-18(30)26(2,3)23-24(36-23)28(27,5)25(29)33/h6-12,16,18,20-24,30,32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20+,21-,22+,23+,24+,27-,28+,29+/m0/s1 UDXSXHYSRRZEGW-LOKMTTCGSA-N O=C(O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](O)[C@]1(C)CC[C@H](O)C([C@H]3[C@H]([C@@]1(C2=O)C)O3)(C)C)O)/C=C/c1ccccc1 NPC116593 n.a. UNPD133333 C23H35NO 341.2718647 1.4923 3.77 6.164 2 0 20.31 2 4 25 1 InChI=1S/C23H35NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h10,12,14-15,18-21H,6-9,11,13H2,1-5H3/t15-,18-,19+,20-,21-,22-,23+/m0/s1 SGBLZTLTOQYIDO-CZWIXHKBSA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C NPC116595 n.a. 14164972 ZINC000070455011 C15H22O3 250.1568946 0.6631 2.78 2.159 3 1 46.53 0 3 18 0 InChI=1S/C15H22O3/c1-8-6-5-7-9-10(16)12-11(17)13(15(8,9)4)14(2,3)18-12/h7-8,11-13,17H,5-6H2,1-4H3/t8-,11-,12-,13+,15+/m1/s1 FHEZONATBQHEDB-XANOUDBCSA-N O[C@@H]1[C@@H]2OC([C@H]1[C@@]1(C(=CCC[C@H]1C)C2=O)C)(C)C NPC116603 n.a. [(3aS,5R,5aS,6R,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate 5315501 ZINC000033829951 C19H26O7 366.1678532 -0.3707 2.78 1.726 7 1 99.13 4 3 26 0 InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13-,14+,15-,16-,17+,19-/m1/s1 JXEGMONJOSAULB-NKNCGKRASA-N CC(=O)O[C@H]1[C@H]2[C@H](C[C@H]([C@H]3[C@@]1(C)[C@@H](O)C[C@H]3OC(=O)C)C)OC(=O)C2=C NPC116606 n.a. (2S,3S,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[2-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol 11968549 9174 C48H82O17 930.5552012 -1.6622 4.87 5.546 17 11 277.91 12 7 65 4 InChI=1S/C48H82O17/c1-22(2)11-10-16-48(9,65-43-39(59)36(56)33(53)28(63-43)21-60-41-37(57)34(54)31(51)23(3)61-41)25-14-17-46(7)24(25)12-13-30-45(6)19-26(50)40(44(4,5)29(45)15-18-47(30,46)8)64-42-38(58)35(55)32(52)27(20-49)62-42/h11,23-43,49-59H,10,12-21H2,1-9H3/t23-,24?,25?,26?,27+,28+,29?,30?,31+,32+,33+,34+,35-,36-,37+,38+,39+,40?,41+,42-,43-,45?,46?,47?,48?/m0/s1 OYQJMHPQZBESFW-WNZMGZERSA-N OC[C@H]1O[C@@H](OC2C(O)CC3(C(C2(C)C)CCC2(C3CCC3C2(C)CCC3C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC116607 n.a. UNPD204816 C36H62O9 638.4393836 0.5653 4.43 6.043 9 7 160.07 7 5 45 2 InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(42)28(41)27(40)23(18-37)44-31)20-11-14-35(7)26(20)21(38)16-25-33(5)17-22(39)30(43)32(3,4)24(33)12-15-34(25,35)6/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27+,28-,29+,30-,31-,33-,34+,35+,36-/m0/s1 VRIIDCOLNSFSHH-RZVNMNDVSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC116612 n.a. UNPD218929 C23H16O9 436.0794321 -3.0104 3 2.769 2 6 156.91 1 5 32 1 InChI=1S/C23H16O9/c1-8-10-5-13(26)14(27)6-16(10)31-17-7-15(28)19-20(29)21(30)22(32-23(19)18(8)17)9-2-3-11(24)12(25)4-9/h2-8,24-28,30H,1H3/t8-/m0/s1 NPBRJVGHXMYLEJ-QMMMGPOBSA-N Oc1cc(ccc1O)c1oc2c3c(Oc4c([C@@H]3C)cc(c(c4)O)O)cc(c2c(=O)c1O)O NPC116625 n.a. 3081953 C20H28O4 332.1987594 0.7491 3.22 4.69 4 2 74.6 2 4 24 0 InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12?,13-,14+,15-,18-,19+,20?/m0/s1 UJFQJDAESQJXTG-QDFQPQKRSA-N OC(=O)[C@H]1[C@H]2[C@@]([C@H]3C41CC(=C)C(C4)CC3)(C)CCC[C@@]2(C)C(=O)O NPC116628 n.a. UNPD87678 C19H20O2 280.1463299 1.3025 3.33 6.185 0 1 29.46 4 2 21 1 InChI=1S/C19H20O2/c1-4-6-14-8-10-18(20)17(12-14)15-9-11-19(21-3)16(13-15)7-5-2/h4-13,20H,1-3H3/b6-4+,7-5+ YHPOEIHWYRUVKC-YDFGWWAZSA-N C/C=C/c1ccc(c(c1)c1ccc(c(c1)/C=C/C)OC)O NPC116631 n.a. 3000322 ZINC000013118910 C17H21NO4 303.1470582 -1.5511 2.78 2.496 5 1 62.3 5 4 22 0 InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1 STECJAGHUSJQJN-USLFZFAMSA-N OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)[C@@H]1[C@H]2O1)C NPC116649 n.a. 500122 C41H68O14 784.4609069 -3.3674 4.43 3.326 14 9 228.22 7 8 55 2 InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3 QMNWISYXSJWHRY-UHFFFAOYSA-N OCC1OC(OC2CC3C4(C5(C2C(C)(C)C(CC5)OC2OCC(C(C2O)O)O)C4)CCC2(C3(C)CC(C2C2(C)CCC(O2)C(O)(C)C)O)C)C(C(C1O)O)O NPC116657 n.a. 102004929 17229 C28H32O10 528.1995472 -1.0383 3.44 0.253 10 3 156.66 0 7 38 0 InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3/t12-,14?,15-,17-,18+,19?,23-,24+,25+,26-,27?,28+/m1/s1 CUSXWWXXAPEFHY-BJVFMGLVSA-N O[C@@H]1C=C2C=CCC(=O)[C@@]2(C2[C@@H]1C1(O)O[C@]34C(C1=O)[C@]1(C)C[C@H]([C@]4(C)OC(=O)[C@@]3(CC2)O)OC(=O)[C@H]1C)C NPC11666 n.a. (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 5318759 UNPD149232 37285 C21H18O12 462.079826 -4.3296 2.45 0.337 8 7 203.44 4 4 33 1 InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 FNTJVYCFNVUBOL-ZUGPOPFOSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O NPC116679 n.a. 4-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one 12858404 UNPD22318 C13H22O 194.1670653 2.052 2.78 4.107 1 0 17.07 3 1 14 0 InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6,12H,5,7-9H2,1-4H3/t12-/m0/s1 JHJCHCSUEGPIGE-LBPRGKRZSA-N CC(=O)CC[C@H]1C(=CCCC1(C)C)C NPC11669 n.a. [(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 4-hydroxybenzoate 101044324 UNPD60265 C28H24O14 584.1166054 -4.9435 3 1.276 7 8 232.9 6 5 42 1 InChI=1S/C28H24O14/c1-10-20(34)23(37)26(41-27(38)11-2-4-13(29)5-3-11)28(39-10)42-25-22(36)19-15(31)8-14(30)9-18(19)40-24(25)12-6-16(32)21(35)17(33)7-12/h2-10,20,23,26,28-35,37H,1H3/t10-,20-,23+,26+,28-/m0/s1 MDEFRVBQLGCTRF-XGBTXLNFSA-N Oc1ccc(cc1)C(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O NPC116696 n.a. UNPD75255 C42H49NO16 823.3051345 -0.5777 4.21 5.257 17 1 226.45 12 6 59 3 InChI=1S/C42H49NO16/c1-21-16-17-28-27(15-12-18-43-28)38(51)53-19-40(8)29-31(54-23(3)45)35(56-25(5)47)41(20-52-22(2)44)34(58-37(50)26-13-10-9-11-14-26)30(48)33(57-36(21)49)39(6,7)42(41,59-40)32(29)55-24(4)46/h9-15,18,21,29-35,48H,16-17,19-20H2,1-8H3/t21-,29+,30-,31+,32+,33-,34-,35+,40-,41-,42-/m0/s1 CTAAUWPOAAIKLX-NUPIOWHLSA-N CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]3C([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@@H](C(=O)O3)C)(C)C NPC116697 n.a. (3S,4'R)-4',6-dimethylspiro[benzo[g][2]benzofuran-3,2'-oxolane]-1-one 56956598 ZINC000006071823 C17H16O3 268.1099444 0.8174 3 5.235 3 0 35.53 0 4 20 1 InChI=1S/C17H16O3/c1-10-8-17(19-9-10)14-7-6-12-11(2)4-3-5-13(12)15(14)16(18)20-17/h3-7,10H,8-9H2,1-2H3/t10-,17+/m1/s1 DNLNYCCHXAULQA-QGHHPUGFSA-N C[C@H]1CO[C@@]2(C1)OC(=O)c1c2ccc2c1cccc2C NPC116698 n.a. UNPD31086 C28H32O15 608.1741203 -5.2702 2.89 -0.135 11 8 234.29 7 5 43 2 InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)39-9-16-19(32)22(35)24(37)28(42-16)43-26-20(33)17-14(30)7-13(38-2)8-15(17)41-25(26)11-3-5-12(29)6-4-11/h3-8,10,16,18-19,21-24,27-32,34-37H,9H2,1-2H3/t10-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m0/s1 SHEMZXKUXGNYPP-KFQZITOESA-N COc1cc(O)c2c(c1)oc(c(c2=O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)c1ccc(cc1)O NPC116707 n.a. ZINC000085531109 C15H24N2O2 264.183778 -2.8653 2.67 0.351 4 1 43.78 0 4 19 0 InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/t10-,11-,12-,13-,14+/m0/s1 JVYKIBAJVKEZSQ-HTVCTNPSSA-N O[C@H]1CCN2[C@H](C1)[C@H]1C[C@@H](C2)[C@H]2N(C1)C(=O)CCC2 NPC116711 n.a. (2R,3S,3aS)-2-(3,4-dimethoxyphenyl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one 10915273 ZINC000000900137 12007 C21H24O5 356.1623739 0.44 3.22 3.065 3 0 53.99 6 3 26 0 InChI=1S/C21H24O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h6,8-13,20H,1,7H2,2-5H3/t13-,20+,21-/m0/s1 VDYACOATPFOZIO-DYXDTQHNSA-N C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H]([C@@H]2C)c1ccc(c(c1)OC)OC NPC116715 n.a. MOL005277 C21H44 296.3443014 1.118 3.77 12.045 0 0 0 14 0 21 2 InChI=1S/C21H44/c1-7-19(4)13-8-9-14-20(5)16-11-17-21(6)15-10-12-18(2)3/h18-21H,7-17H2,1-6H3/t19-,20-,21-/m0/s1 ZZEQNXPBKOFTBG-ACRUOGEOSA-N CC[C@@H](CCCC[C@@H](CCC[C@H](CCCC(C)C)C)C)C NPC116762 n.a. methyl icosa-5,8,11-trienoate 549000 C21H36O2 320.2715304 0.1207 3.55 8.997 2 0 26.3 16 0 23 2 InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14,16-17H,3-9,12,15,18-20H2,1-2H3 AESHPAQQBZWZMS-UHFFFAOYSA-N CCCCCCCCC=CCC=CCC=CCCCC(=O)OC NPC116766 n.a. (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-3,5-diacetyloxy-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 24866959 UNPD76594 C50H78O18 966.5188157 -1.922 4.98 5.12 18 7 266.66 12 8 68 4 InChI=1S/C50H78O18/c1-24-34(55)38(67-43-40(65-26(3)53)36(57)30(22-62-43)64-25(2)52)37(58)41(63-24)68-39-35(56)29(54)21-61-42(39)66-33-13-14-46(6)31(47(33,7)23-51)12-15-49(9)32(46)11-10-27-28-20-45(4,5)16-18-50(28,44(59)60)19-17-48(27,49)8/h10,24,28-43,51,54-58H,11-23H2,1-9H3,(H,59,60)/t24-,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,46-,47-,48+,49+,50-/m0/s1 UXBDSTDTKIZOPD-ZZTNWBGSSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)C)O)OC(=O)C)O)O)O NPC116769 n.a. UNPD139508 C15H22O 218.1670653 1.0562 3 5.574 0 0 13.14 0 3 16 1 InChI=1S/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3/t13-,15-/m0/s1 MPZXOTRFHATPCS-ZFWWWQNUSA-N CC1(C)CCC[C@@]2([C@H]1CCc1c2coc1)C NPC116774 n.a. UNPD224311 C39H44O10 672.2934476 0.7521 4.65 6.262 10 3 144.28 11 7 49 2 InChI=1S/C39H44O10/c1-6-7-8-9-10-11-15-20-36-47-33-29-32-35(22-40,46-32)34(43)37(44)27(21-24(4)30(37)42)39(29,49-36)25(5)31(38(33,48-36)23(2)3)45-28(41)19-18-26-16-13-12-14-17-26/h8-21,25,27,29,31-34,40,43-44H,2,6-7,22H2,1,3-5H3/b9-8?,11-10?,19-18+,20-15+/t25-,27-,29+,31-,32+,33-,34-,35+,36-,37-,38+,39+/m1/s1 DQYTUBPKRGEWBN-OHGFMTMXSA-N CCCC=CC=C/C=C/[C@]12O[C@H]3[C@](O2)(C(=C)C)[C@@H]([C@H]([C@@]2(O1)[C@H]3[C@@H]1O[C@@]1([C@H]([C@]1([C@H]2C=C(C1=O)C)O)O)CO)C)OC(=O)/C=C/c1ccccc1 NPC116779 n.a. 3-phenylpropyl (E)-3-phenylprop-2-enoate 5320530 ZINC000001851016 C18H18O2 266.1306798 0.056 3.22 8.482 2 0 26.3 7 2 20 1 InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2/b14-13+ LYRAHIUDQRJGGZ-BUHFOSPRSA-N O=C(/C=C/c1ccccc1)OCCCc1ccccc1 NPC116795 n.a. 161176 UNPD187192 10679 C23H22O7 410.136553 -0.4478 3.22 1.558 2 1 83.45 3 5 30 0 InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20+,23+/m1/s1 JFVKWCYZKMUTLH-CGYQNGNCSA-N COc1cc2c(cc1OC)OC[C@H]1[C@]2(O)C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C NPC116835 n.a. 6-ethyl-4-methoxypyran-2-one 11116262 32515 C8H10O3 154.0629942 -0.4443 2.01 1.147 3 0 35.53 2 1 11 0 InChI=1S/C8H10O3/c1-3-6-4-7(10-2)5-8(9)11-6/h4-5H,3H2,1-2H3 CRYDMVQAZDVQSO-UHFFFAOYSA-N CCc1cc(OC)cc(=O)o1 NPC116839 n.a. 2-(3,4-dimethoxyphenyl)-3,5,7-trihydroxy-6-methoxychromen-4-one 44259869 UNPD158271 C18H16O8 360.0845175 -2.036 2.56 1.546 2 3 114.68 4 3 26 0 InChI=1S/C18H16O8/c1-23-10-5-4-8(6-11(10)24-2)17-16(22)14(20)13-12(26-17)7-9(19)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3 KDLBPPXQNXUTGJ-UHFFFAOYSA-N COc1cc(ccc1OC)c1oc2cc(O)c(c(c2c(=O)c1O)O)OC NPC116841 n.a. ZINC000095914574 C22H22O10 446.1212969 -3.386 2.78 0.923 6 5 155.14 5 4 32 0 InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21+,22-/m1/s1 OFUWGCQDMVDLIR-QAGBHRCTSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)OC)[C@H]([C@H]([C@@H]1O)O)O NPC116845 n.a. MOL007662 C18H20O6 332.1259884 -1.4172 2.78 3.751 6 3 96.22 4 3 24 0 InChI=1S/C18H20O6/c1-17(24-14(20)8-7-12-5-3-2-4-6-12)11-13(19)18(22)9-10-23-16(21)15(17)18/h2-10,13,15-16,19,21-22H,11H2,1H3/b8-7+/t13-,15-,16+,17+,18-/m1/s1 IQLOULSXIQEXGV-FMGMVOTKSA-N O=C(O[C@@]1(C)C[C@H]([C@]2([C@@H]1[C@@H](O)OC=C2)O)O)/C=C/c1ccccc1 NPC116857 n.a. (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 101682282 UNPD201169 C46H74O16 882.4976863 -2.6802 4.76 4.927 16 9 254.52 9 8 62 2 InChI=1S/C46H74O16/c1-22-30(50)32(52)34(54)37(58-22)62-36-35(61-38-33(53)31(51)26(19-47)59-38)25(49)20-57-39(36)60-29-11-12-42(4)27(43(29,5)21-48)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25-,26-,27+,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39+,42-,43-,44+,45+,46-/m0/s1 QVBKGGLCKCDNHS-QAGBWMQISA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H](O)CO[C@@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H]1CC[C@]2([C@H]([C@]1(C)CO)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC116860 n.a. UNPD94197 C13H22O2 210.1619799 0.8312 2.67 2.87 2 1 37.3 2 1 15 0 InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,9,11-12,15H,7-8H2,1-4H3/b6-5+/t9-,11+,12+/m0/s1 FEQPLOLFLKUQNO-YGSMRRQVSA-N O[C@@H]1C[C@H](C)[C@H](C(C1)(C)C)/C=C/C(=O)C NPC116876 n.a. 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde 317607 2333 C30H48O2 440.3654308 2.3969 4.54 9.821 2 1 37.3 2 5 32 1 InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3 FELCJAPFJOPHSD-UHFFFAOYSA-N O=CC12CCC(C2C2C(CC1)(C)C1(C)CCC3C(C1CC2)(C)CCC(C3(C)C)O)C(=C)C NPC116887 n.a. 2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5,7-dihydroxychromen-4-one 49864408 UNPD85675 C21H20O12 464.0954761 -4.552 2.45 -1.038 6 8 206.6 4 4 33 1 InChI=1S/C21H20O12/c22-6-15-18(28)19(29)20(30)21(33-15)32-14-2-7(1-11(26)17(14)27)12-5-10(25)16-9(24)3-8(23)4-13(16)31-12/h1-5,15,18-24,26-30H,6H2/t15-,18-,19+,20-,21-/m1/s1 XYILCYMQHZSECK-CMWLGVBASA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)c2cc(=O)c3c(o2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC116895 n.a. (6R)-6-[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one 5316069 ZINC000014414493 4058 C21H21NO6 383.1368874 -0.2155 3 2.577 3 0 66.46 3 5 28 0 InChI=1S/C21H21NO6/c1-22-7-6-11-8-15(24-2)16(25-3)9-13(11)18(22)19-12-4-5-14-20(27-10-26-14)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m0/s1 SZDGAZFTAUFFQH-RBUKOAKNSA-N COc1cc2c(cc1OC)CCN([C@@H]2[C@@H]1OC(=O)c2c1ccc1c2OCO1)C NPC11691 n.a. 11968403 5103 C50H83NO20 1017.550844 -5.8851 4.65 1.932 21 12 319.84 11 10 71 3 InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)66-46-41(62)39(60)36(57)32(69-46)19-65-48-44(71-47-42(63)38(59)35(56)30(16-52)67-47)43(37(58)31(17-53)68-48)70-45-40(61)34(55)29(54)18-64-45/h20-48,52-63H,5-19H2,1-4H3/t20-,21?,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45-,46+,47-,48+,49-,50-/m0/s1 PAKKOGHQESRQNE-QFQMQJEVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@H]3C[C@H]3[C@@H]4C(C)[C@H]4N3C[C@H](CC4)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC116949 n.a. 24816380 C15H22O 218.1670653 1.2202 3 4.192 1 0 17.07 1 1 16 0 InChI=1S/C15H22O/c1-8(2)10-5-6-15(4)13-9(3)7-11(16)14(15)12(10)13/h7-8,10,12-14H,5-6H2,1-4H3/t10-,12?,13?,14?,15?/m0/s1 CTFSUCDHRVDRKG-MGZXXMPLSA-N CC([C@@H]1CCC2(C3C1C2C(=O)C=C3C)C)C NPC116953 n.a. [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate 10486650 UNPD43449 20937 C61H76O35 1368.416714 -7.9874 4.32 -0.965 31 14 516.25 31 8 96 3 InChI=1S/C61H76O35/c1-26(66)83-24-39-51(85-27(2)67)52(91-57-47(77)45(75)42(72)35(20-62)86-57)49(79)59(89-39)92-53-50(90-41(71)17-13-29-11-15-32(69)34(19-29)82-4)38(23-65)88-60(54(53)93-58-48(78)46(76)43(73)36(21-63)87-58)96-61(25-84-40(70)16-12-28-10-14-31(68)33(18-28)81-3)55(44(74)37(22-64)95-61)94-56(80)30-8-6-5-7-9-30/h5-19,35-39,42-55,57-60,62-65,68-69,72-79H,20-25H2,1-4H3/b16-12+,17-13+/t35-,36-,37-,38-,39-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53+,54-,55+,57+,58+,59+,60-,61+/m1/s1 YNJSWWOZTTVMBE-HSMVKCCNSA-N OC[C@H]1O[C@H](O[C@]2(COC(=O)/C=C/c3ccc(c(c3)OC)O)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC116957 n.a. UNPD190318 C35H62O14S 737.3782026 -4.0206 3.66 2.707 14 8 255.11 12 5 50 3 InChI=1S/C35H62O14S/c1-18(2)20(10-13-47-31-29(49-50(44,45)46)28(41)27(40)24(17-36)48-31)7-6-19(3)22-14-23(38)30-32(22,4)11-9-25-33(5)12-8-21(37)15-35(33,43)26(39)16-34(25,30)42/h18-31,36-43H,6-17H2,1-5H3,(H,44,45,46)/p-1/t19-,20-,21+,22-,23+,24-,25-,26-,27-,28+,29-,30-,31-,32-,33-,34+,35+/m1/s1 YIPGXEZXJCORPI-UFKONUOYSA-M OC[C@H]1O[C@@H](OCC[C@H](C(C)C)CC[C@H]([C@H]2C[C@@H]([C@@H]3[C@]2(C)CC[C@H]2[C@@]3(O)C[C@H]([C@@]3([C@]2(C)CC[C@@H](C3)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)OS(=O)(=O)[O-] NPC116965 n.a. UNPD184117 C22H24N2O6 412.1634365 -2.6048 3 -0.468 6 2 97.33 2 7 30 0 InChI=1S/C22H24N2O6/c1-28-19(27)21-6-5-20-8-13(25)12-9-24(7-4-15(20)26)18(20)22(12,21)11-2-3-14-17(16(11)23-21)30-10-29-14/h2-3,12,15,18,23,26H,4-10H2,1H3/t12-,15+,18+,20-,21-,22+/m1/s1 GFMJIBZTXMWGAU-NBZNWSEZSA-N COC(=O)[C@@]12CC[C@@]34[C@H]5[C@@]2([C@H](CN5CC[C@@H]4O)C(=O)C3)c2c(N1)c1OCOc1cc2 NPC116970 n.a. (3S)-3-hydroxy-7-(5-methoxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one 40458927 UNPD185391 C26H26O6 434.1729386 0.181 3.66 3.992 2 1 74.22 2 5 32 0 InChI=1S/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3/t22-/m0/s1 KJTDZAHLWHEULN-QFIPXVFZSA-N COc1c2C=CC(Oc2ccc1c1coc2c(c1=O)cc1c(c2)OC([C@H](C1)O)(C)C)(C)C NPC116990 n.a. 3-[(2S,5S)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 44259365 22138 C34H42O20 770.2269437 -6.9774 3 -1.932 15 11 313.44 9 6 54 2 InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10?,11?,18?,20-,21-,22+,24-,25?,26?,27?,28-,31?,32+,33-,34-/m0/s1 POMAQDQEVHXLGT-CBEPAHTESA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O)O)O NPC116994 n.a. 3-hydroxy-5,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one 24752965 UNPD11789 C19H18O7 358.1052529 -1.1672 2.78 3.028 2 1 83.45 5 3 26 0 InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)17-16(21)15(20)14-12(26-17)9-13(23-2)18(24-3)19(14)25-4/h5-9,21H,1-4H3 HHWBLKJFIVNPLK-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1O)OC)OC NPC116995 n.a. 101239158 ZINC000095911862 9355 C25H42N2O7 482.2992017 -4.3081 3.22 -1.314 9 4 126.87 6 6 34 0 InChI=1S/C25H42N2O7/c1-6-27-10-22(11-31-2)13(28)7-14(32-3)25-12-8-24(30)15(33-4)9-23(26,16(12)21(24)29)17(20(25)27)18(34-5)19(22)25/h12-21,28-30H,6-11,26H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22+,23-,24+,25+/m1/s1 ZWUFSCXXMINYCW-DCQLVONUSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H](C2)OC)O)N)[C@H](C[C@H]1O)OC NPC116996 n.a. dec-2-yne 75424 C10H18 138.1408506 -0.0939 2.56 4.925 0 0 0 5 0 10 0 InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3,5,7-10H2,1-2H3 RWDDSTHSVISBEA-UHFFFAOYSA-N CCCCCCCC#CC NPC116997 n.a. 6324860 2754 C41H68O14 784.4609069 -3.3937 4.43 2.58 14 9 228.22 7 7 55 2 InChI=1S/C41H68O14/c1-20-27(46)32(55-33-30(49)29(48)28(47)23(16-42)53-33)31(50)34(52-20)54-26-9-10-37(4)24(38(26,5)18-43)8-11-39(6)35(37)51-17-22-21-14-36(2,3)12-13-41(21,19-44)25(45)15-40(22,39)7/h17,20-21,23-35,42-50H,8-16,18-19H2,1-7H3/t20-,21?,23-,24?,25?,26+,27+,28-,29+,30-,31-,32+,33+,34+,35?,37+,38+,39-,40-,41?/m1/s1 LRSZCABOCNICES-PFICTPMUSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2(C3OC=C3[C@@]2(C)CC(C2(C3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC116998 n.a. UNPD72489 C15H22O4 266.1518092 0.4546 2.67 0.579 4 2 66.76 1 2 19 0 InChI=1S/C15H22O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,10,12-14,16-17H,3-4,7-8H2,1-2H3/b9-6+,11-5+/t10-,12-,13+,14+/m0/s1 AACJDWCUEJRPLO-RYLXDPBVSA-N OC/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)O)[C@H](C)C(=O)O2)/C NPC11702 n.a. (2S)-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one 42607821 2786 C27H32O15 596.1741203 -5.3082 2.78 -1.319 11 9 245.29 7 5 42 2 InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18?,19?,20?,21?,22?,23?,24?,25?,26?,27?/m0/s1 QVCQYYYTMIZOGK-HBPRQHIFSA-N OCC1OC(Oc2ccc3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)OC2OC(CO)C(C(C2O)O)O)O)C(C(C1O)O)O NPC117038 n.a. UNPD7448 C28H27N7O3 509.2175377 -2.1553 3.44 2.823 10 3 119.6 1 7 38 0 InChI=1S/C28H27N7O3/c1-32-24(37)28(34(3)25(32)29)21(18-14-30-19-11-7-5-10-16(18)19)27(23(36)33(2)26(38)35(27)4)13-17-15-9-6-8-12-20(15)31-22(17)28/h5-12,14,21,29-31H,13H2,1-4H3/b29-25+/t21-,27-,28+/m0/s1 QKJPOADHHFUXBX-OXROKGFYSA-N O=C1N(C)C(=O)[C@]2(N1C)Cc1c3ccccc3[nH]c1[C@@]1([C@H]2c2c[nH]c3c2cccc3)N(C)C(=N)N(C1=O)C NPC117056 n.a. 1-[(2S)-1-methylpyrrolidin-2-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one 1201543 UNPD63663 C13H24N2O 224.1888634 -1.1928 2.56 0.637 3 0 23.55 4 2 16 0 InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/t11-,12+ ZEBIACKKLGVLFZ-TXEJJXNPSA-N O=C(C[C@@H]1CCCN1C)C[C@H]1CCCN1C NPC117057 n.a. [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-6a,6b,9,9,12a-pentamethyl-2-methylidene-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 163950 UNPD151693 C52H82O21 1042.53486 -4.4069 4.87 2.558 21 12 333.67 11 9 73 3 InChI=1S/C52H82O21/c1-22-10-15-52(47(65)73-46-40(63)36(59)34(57)28(70-46)21-67-43-41(64)37(60)42(27(19-53)69-43)72-45-39(62)35(58)32(55)23(2)68-45)17-16-50(6)24(25(52)18-22)8-9-30-49(5)13-12-31(48(3,4)29(49)11-14-51(30,50)7)71-44-38(61)33(56)26(54)20-66-44/h8,23,25-46,53-64H,1,9-21H2,2-7H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50+,51+,52-/m0/s1 HMQSPQLUUHPGBG-MCVRKTBJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(=C)C[C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CC[C@@H]3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC117064 n.a. 5322130 21988 C33H38O11 610.241412 -1.5218 3.88 4.965 9 1 143.89 11 5 44 1 InChI=1S/C33H38O11/c1-19(34)39-18-32-27(42-22-13-9-7-10-14-22)24(40-20(2)35)17-31(6,38)33(32)28(41-21(3)36)25(30(4,5)44-33)26(37)29(32)43-23-15-11-8-12-16-23/h7-16,24-25,27-29,38H,17-18H2,1-6H3/t24-,25?,27-,28?,29+,31?,32?,33?/m0/s1 UYXVZENRQIZTDR-JTCSBRFMSA-N CC(=O)OCC12[C@@H](Oc3ccccc3)[C@@H](OC(=O)C)CC(C32OC(C(C(=O)[C@H]1Oc1ccccc1)C3OC(=O)C)(C)C)(C)O NPC117069 n.a. [(3R,3aR,4R,6S,6aR,9aR,9bR)-6-formyl-3,9-dimethyl-2,7-dioxo-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 101794217 UNPD203196 C20H24O6 360.1572885 1.3426 3 1.289 6 0 86.74 4 3 26 0 InChI=1S/C20H24O6/c1-5-9(2)19(23)25-14-7-12(8-21)17-13(22)6-10(3)15(17)18-16(14)11(4)20(24)26-18/h5-6,8,11-12,14-18H,7H2,1-4H3/b9-5+/t11-,12-,14-,15+,16-,17-,18-/m1/s1 VLYGZNZMBINDJK-MQLYCVJHSA-N O=C[C@H]1C[C@@H](OC(=O)/C(=C/C)/C)[C@@H]2[C@@H]([C@@H]3[C@H]1C(=O)C=C3C)OC(=O)[C@@H]2C NPC11707 n.a. (5aS,8S,8aS)-8a-hydroxy-1,8-dimethyl-5-methylidene-5a,6,7,8-tetrahydro-4H-azuleno[6,5-b]furan-9-one 46173920 UNPD78067 22964 C15H18O3 246.1255944 0.9223 2.78 1.374 2 1 50.44 0 3 18 0 InChI=1S/C15H18O3/c1-8-6-12-13(9(2)7-18-12)14(16)15(17)10(3)4-5-11(8)15/h7,10-11,17H,1,4-6H2,2-3H3/t10-,11-,15-/m0/s1 CKDRPCYJCDMPFO-PGUXBMHVSA-N C=C1Cc2occ(c2C(=O)[C@]2([C@H]1CC[C@@H]2C)O)C NPC117080 n.a. 5316987 6668 C20H28O4 332.1987594 0.9462 3.22 4.166 4 1 59.06 0 5 24 0 InChI=1S/C20H28O4/c1-10-12-14(23-17(10)22)13(21)15-19(4)8-5-7-18(2,3)11(19)6-9-20(15)16(12)24-20/h11,13-16,21H,5-9H2,1-4H3/t11-,13?,14-,15+,16?,19?,20?/m1/s1 LDVDGGIHTUCGMX-ZDKYKMBBSA-N OC1[C@@H]2OC(=O)C(=C2C2C3([C@@H]1C1(C)CCCC([C@H]1CC3)(C)C)O2)C NPC117091 n.a. UNPD117580 C18H18O6 330.1103383 -1.5494 2.78 2.934 2 3 96.22 4 3 24 0 InChI=1S/C18H18O6/c1-2-23-18(22)16-14(21)9-13(20)12-7-8-15(24-17(12)16)10-3-5-11(19)6-4-10/h3-6,9,15,19-21H,2,7-8H2,1H3/t15-/m0/s1 KDJZPCLLOPNECJ-HNNXBMFYSA-N CCOC(=O)c1c(O)cc(c2c1O[C@@H](CC2)c1ccc(cc1)O)O NPC117096 n.a. (2S,3S,4S,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 6326064 20108 C58H94O28 1238.593162 -6.8362 4.76 -0.369 28 17 453.28 14 10 86 3 InChI=1S/C58H94O28/c1-53(2)16-23-22-8-9-29-55(4)12-11-30(81-52-44(37(70)36(69)42(83-52)47(75)76)85-51-43(35(68)33(66)27(18-60)80-51)84-50-39(72)34(67)32(65)26(17-59)79-50)56(5,21-61)28(55)10-13-58(29,7)57(22,6)15-14-54(23,3)46(45(53)74)86-49-40(73)41(25(63)20-78-49)82-48-38(71)31(64)24(62)19-77-48/h8,23-46,48-52,59-74H,9-21H2,1-7H3,(H,75,76)/t23?,24-,25+,26-,27-,28?,29?,30?,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41+,42+,43-,44-,45+,46-,48+,49+,50+,51+,52-,54-,55+,56-,57?,58-/m1/s1 WHWHCFYJQUUYCS-ZDVGFWCHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)OC2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3C2(C)CC[C@@]2(C3CC(C)(C)[C@H]([C@H]2O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC117117 n.a. MOL007453 C9H7O4 180.0422587 -1.2921 2.01 -0.452 1 2 66.76 0 2 13 0 InChI=1S/C9H7O4/c10-5-3-7(12)9-6(11)1-2-13-8(9)4-5/h2-4,10,12H,1H2 CADUUAXPWMSTSU-UHFFFAOYSA-N Oc1cc2O[CH]CC(=O)c2c(c1)O NPC117118 n.a. UNPD212960 C36H58O11 666.3979127 -1.8528 4.21 4.116 11 8 197.37 6 6 47 2 InChI=1S/C36H58O11/c1-31(17-38)10-12-36(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-34(4)19(20(36)14-31)6-7-24-32(2)15-21(40)28(44)33(3,18-39)23(32)8-9-35(24,34)5/h21-29,37-44H,6-18H2,1-5H3/t21-,22-,23+,24-,25-,26+,27-,28+,29+,31+,32+,33+,34-,35-,36+/m1/s1 LMTXGILOMFIAKG-GGKDQYFCSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@](CC3=C3[C@](CC2)(C)[C@]2(C)CC[C@H]4[C@]([C@H]2CC3)(C)C[C@H]([C@@H]([C@@]4(C)CO)O)O)(C)CO)[C@@H]([C@H]([C@@H]1O)O)O NPC117129 n.a. UNPD79727 C30H44O8 532.3036184 1.7506 3.88 5.166 8 1 100.52 0 7 38 1 InChI=1S/C30H44O8/c1-15-10-29(11-16(2)25(32)36-29)34-20-14-27(5)18-7-8-21-26(3,4)35-23(31)9-22-30(21,33)12-17(18)19(37-38-22)13-28(27,6)24(15)20/h15-22,24,33H,7-14H2,1-6H3/t15-,16-,17+,18-,19+,20-,21-,22-,24+,27+,28-,29+,30-/m1/s1 LJNJWDPGWKJSEY-AZSUSNGZSA-N O=C1C[C@H]2OO[C@@H]3[C@H]4C[C@]2([C@@H](C(O1)(C)C)CC[C@H]4[C@]1([C@@](C3)(C)[C@H]2[C@H](C)C[C@@]3(O[C@@H]2C1)C[C@H](C(=O)O3)C)C)O NPC117130 n.a. [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate 11555996 UNPD21547 C29H30O12 570.1737264 -2.8547 3.33 2.901 6 6 184.6 10 4 41 1 InChI=1S/C29H30O12/c1-37-21-11-17(12-22(38-2)24(21)32)28(36)39-14-23-25(33)26(34)27(35)29(41-23)40-20-10-16(9-19(31)13-20)4-3-15-5-7-18(30)8-6-15/h3-13,23,25-27,29-35H,14H2,1-2H3/b4-3+/t23-,25-,26+,27-,29-/m1/s1 SARSZJDBDZHKQN-IOAVGLNOSA-N COc1cc(cc(c1O)OC)C(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc(c2)/C=C/c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC117155 n.a. 4-methyl-7-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-2-one 539806 C13H20O 192.1514153 0.8136 2.78 3.585 1 0 17.07 1 2 14 0 InChI=1S/C13H20O/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11)12/h6,8-9,11,13H,4-5,7H2,1-3H3 SPUHUUUOQNMMPE-UHFFFAOYSA-N O=C1C=C2C(C1)C(CCC2C)C(C)C NPC117172 n.a. 6428025 C18H27NO5 337.188923 -0.2565 2.78 1.604 6 1 76.07 0 3 24 0 InChI=1S/C18H27NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4,11,13-15,22H,5-10H2,1-3H3/b12-4-/t11-,13+,14+,15?,18+/m1/s1 BTHCJHQOYFUIMG-AMPYMHEGSA-N C/C=C\1/C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2C3[C@@H](OC1=O)CCN3CC2 NPC117176 n.a. (2S,3R,4S,5S,6R)-3,5-dimethoxy-6-(methoxymethyl)oxane-2,4-diol 13887303 UNPD12426 C9H18O6 222.1103383 -1.2879 1.79 -1.856 6 2 77.38 4 1 15 0 InChI=1S/C9H18O6/c1-12-4-5-7(13-2)6(10)8(14-3)9(11)15-5/h5-11H,4H2,1-3H3/t5-,6+,7-,8-,9+/m1/s1 UTLUVTKMAWSZKV-WUNNTHRKSA-N COC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1OC)O)OC NPC11719 n.a. (3aS,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one 10725564 ZINC000005134310 18600 C8H10O3 154.0629942 -1.094 2.01 -0.845 3 1 46.53 0 2 11 0 InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8+/m0/s1 HSGPAWIMHOPPDA-JGVFFNPUSA-N O=C1C=C[C@@]2([C@H](C1)OCC2)O NPC117193 n.a. (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid 11600642 UNPD171118 4629 C9H10O5 198.0528234 -1.7154 1.9 0.122 3 4 97.99 3 1 14 0 InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1 PAFLSMZLRSPALU-MRVPVSSYSA-N OC(=O)[C@@H](Cc1ccc(c(c1)O)O)O NPC117212 n.a. 70676029 UNPD212465 C20H30O3 318.2194948 1.4278 3.33 2.279 3 1 49.83 1 3 23 0 InChI=1S/C20H30O3/c1-12(2)14-10-17(22)19(4)11-18-20(5,23-18)9-8-16(21)13(3)6-7-15(14)19/h14-16,18,21H,1,3,6-11H2,2,4-5H3/t14-,15+,16+,18+,19-,20+/m1/s1 XPTSDPRUKSPAHC-RBLKCTMESA-N CC(=C)[C@H]1CC(=O)[C@]2([C@H]1CCC(=C)[C@@H](O)CC[C@]1([C@H](C2)O1)C)C NPC11722 n.a. [(3aR)-9-formyl-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 5316703 30114 C23H22O7 410.136553 -0.3221 3.22 1.035 6 1 106.97 5 4 30 0 InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,10,14,17,20-22,25H,2,7-9H2,1H3/t14?,17?,20-,21?,22?/m1/s1 VJUBMORWJMSGDS-CDDYUONCSA-N O=CC1CC(=O)C2=C(C)CC([C@@H]3C(C12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O NPC117234 n.a. [(1R,2S,3E,5S,7S,10R,13S)-2,9,10-triacetyloxy-5,7-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] acetate 54741159 4733 C28H40O11 552.2570621 0.0878 3.33 0.809 11 3 165.89 9 2 39 1 InChI=1S/C28H40O11/c1-13-21(34)11-22(35)19(12-29)9-24(37-16(4)31)20-10-23(36-15(3)30)14(2)25(28(20,7)8)27(39-18(6)33)26(13)38-17(5)32/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-13?/t20-,21-,22-,23-,24-,27+/m0/s1 NHCLXSSUPOPGTR-PNGGCNCRSA-N OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](C(=C([C@H](C[C@@H]1O)O)C)OC(=O)C)OC(=O)C)C NPC117238 n.a. UNPD89125 C12H22O11 342.1162115 -4.8111 1.57 -3.424 11 9 200.53 3 2 23 2 InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7-,8+,9+,10-,11-,12-/m1/s1 VCWMRQDBPZKXKG-ADKCXELFSA-N OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O NPC117240 n.a. [(2S,3S,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4-acetyloxy-5-hydroxy-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate 53248765 UNPD120826 C33H42O17 710.2421999 -4.5326 3.22 -0.005 16 6 241.89 13 6 50 3 InChI=1S/C33H42O17/c1-14-26(47-20(37)9-6-16-4-7-17(42-3)8-5-16)28(45-15(2)36)25(41)32(44-14)48-27-18-10-11-43-30(21(18)33(13-35)29(27)50-33)49-31-24(40)23(39)22(38)19(12-34)46-31/h4-11,14,18-19,21-32,34-35,38-41H,12-13H2,1-3H3/b9-6+/t14-,18+,19+,21+,22+,23-,24+,25+,26-,27-,28-,29-,30-,31-,32-,33+/m0/s1 VORMEQNHMJOLMM-KASFRZMWSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)OC(=O)C)OC(=O)/C=C/c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC117253 n.a. (1R,3Z,5S,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-en-5-ol 12312991 UNPD19578 C15H24O 220.1827154 1.919 3 4.014 1 1 20.23 0 2 16 0 InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12-,13-,14+/m1/s1 DWUYGFWOANEJRE-GEMYPJNZSA-N C=C1CC[C@H](O)/C(=C\C[C@@H]2[C@@H]1CC2(C)C)/C NPC117257 n.a. (4E,6E)-2,5-dimethylocta-2,4,6-triene 20186143 ZINC000059295851 C10H16 136.1252005 3.3777 2.56 4.152 0 0 0 2 0 10 0 InChI=1S/C10H16/c1-5-6-10(4)8-7-9(2)3/h5-8H,1-4H3/b6-5+,10-8+ VMJZCRLJWCETEG-FTKIWFIZSA-N C/C=C/C(=C/C=C(C)C)/C NPC117271 n.a. (2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid 11757702 UNPD62379 C33H60O7 568.4339043 -0.1062 4.32 5.305 7 5 127.45 17 1 40 2 InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+/m1/s1 XMCIULDTDFJACK-FXLACHKASA-N CCC[C@H](/C=C(/[C@@H]([C@@H](/C=C/CC[C@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@H]1O[C@@H](CC[C@@H]1C)[C@@H](C(=O)O)C)C)O)C)O)C)O)C)O)\C)C NPC117295 n.a. 91864537 21649 C44H74O19 906.4824301 -5.3784 4.21 1.537 19 12 307.37 12 8 63 3 InChI=1S/C44H74O19/c1-18(15-57-40-37(54)34(51)32(49)28(14-45)61-40)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(46)13-43(20,4)22(21)8-9-42(23,30)3)60-41-38(55)35(52)33(50)29(62-41)17-59-39-36(53)31(48)25(47)16-58-39/h18-41,45-56H,5-17H2,1-4H3/t18-,19-,20-,21+,22-,23-,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42-,43-,44+/m0/s1 TVNGRDSDHVARNR-RFLZHNRCSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)C[C@H]([C@@H](C4)O[C@@H]2O[C@H](CO[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC117299 n.a. (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-methoxy-5-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol 15714546 UNPD119123 C22H32O13 504.1842911 -3.4375 2.45 -0.695 10 8 207.99 9 3 35 1 InChI=1S/C22H32O13/c1-3-4-9-5-10(31-2)20(35-22-19(30)17(28)15(26)13(8-24)34-22)11(6-9)32-21-18(29)16(27)14(25)12(7-23)33-21/h3,5-6,12-19,21-30H,1,4,7-8H2,2H3/t12-,13-,14-,15-,16+,17+,18-,19-,21-,22+/m1/s1 NUPDNAYTDRTFOD-WFRIJLMHSA-N C=CCc1cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC117322 n.a. ZINC000095919458 C20H26O11 442.1475117 -4.3454 2.45 -2.226 11 7 194.21 1 5 31 2 InChI=1S/C20H26O11/c1-6-3-7(22)12(25)17(2)8(6)9(23)15-18-5-30-19(4-21,13(26)10(24)11(17)18)20(18,29)14(27)16(28)31-15/h3,8-15,21,23-27,29H,4-5H2,1-2H3/t8-,9-,10+,11-,12-,13+,14+,15-,17+,18+,19-,20+/m1/s1 QPBBQXZJTIVCTO-CMEFXGIWSA-N OC[C@@]12OC[C@]34[C@@]2(O)[C@@H](O)C(=O)O[C@@H]4[C@@H]([C@@H]2[C@]([C@H]3[C@@H]([C@@H]1O)O)(C)[C@H](O)C(=O)C=C2C)O NPC11733 n.a. UNPD178926 C31H20O10 552.1056468 -3.4494 3.77 3.151 2 5 162.98 4 6 41 0 InChI=1S/C31H20O10/c1-39-18-8-4-15(5-9-18)31-28(30(38)25-19(34)10-17(33)11-23(25)41-31)27-21(36)13-24-26(29(27)37)20(35)12-22(40-24)14-2-6-16(32)7-3-14/h2-13,32-34,36-37H,1H3 CWDHFSUXDBJDID-UHFFFAOYSA-N COc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)O NPC117332 n.a. MOL012654 C36H60O9 636.4237335 -0.0626 4.43 4.568 9 6 156.91 7 5 45 1 InChI=1S/C36H60O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20,22-31,37,39-43H,9,11-18H2,1-8H3/t20-,22-,23+,24+,25+,26-,27+,28-,29+,30+,31+,33-,34+,35+,36-/m0/s1 VGJOYFZLAIERID-RIJYDTERSA-N OC[C@H]1O[C@H](O[C@]([C@H]2CC[C@@]3([C@@H]2C(=O)C[C@H]2[C@@]3(C)C[C@@H]([C@H]3[C@@]2(C)CC[C@H](C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC117335 n.a. (4R,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 5460659 UNPD167831 C15H24 204.1878008 1.9392 3.11 5.846 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1 YONHOSLUBQJXPR-UMVBOHGHSA-N CC(=C)[C@@H]1CC=C2[C@@](C1)(C)[C@H](C)CCC2 NPC117345 n.a. 3,3,5-trimethylcyclohexene 79031 C9H16 124.1252005 1.899 2.45 4.322 0 0 0 0 1 9 0 InChI=1S/C9H16/c1-8-5-4-6-9(2,3)7-8/h4,6,8H,5,7H2,1-3H3 GQVLBFQEABXQDC-UHFFFAOYSA-N CC1CC=CC(C1)(C)C NPC117351 n.a. 6451257 C17H21NO4 303.1470582 -1.5511 2.78 2.496 5 1 62.3 5 4 22 0 InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12?,13-,14+,15-,16+ STECJAGHUSJQJN-QBMZJCKTSA-N OCC(c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)[C@@H]1[C@H]2O1)C NPC117355 n.a. 2,3,5,6-tetramethylphenol 10694 UNPD101643 C10H14O 150.1044651 2.1077 2.45 2.914 0 1 20.23 0 1 11 0 InChI=1S/C10H14O/c1-6-5-7(2)9(4)10(11)8(6)3/h5,11H,1-4H3 KLAQSPUVCDBEGF-UHFFFAOYSA-N Cc1cc(C)c(c(c1C)O)C NPC117362 n.a. UNPD95412 C11H16O6 244.0946882 -1.2246 2.01 -1.085 6 2 93.06 2 2 17 0 InChI=1S/C11H16O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h5-8,12,15H,3-4H2,1-2H3/t5-,6+,7-,8-,11-/m0/s1 OBLNJNBQSMDQKK-MMNVZLKDSA-N COC(=O)[C@H]1COC(=O)[C@@H]2[C@@H]1[C@H](O)C[C@]2(C)O NPC117376 n.a. 91667681 C33H45NO9 599.309432 -1.7397 3.99 1.473 10 1 112.99 10 7 43 0 InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,30+,31+,32-,33+/m1/s1 REVYTWNGZDPRKE-KESPAZQLSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccccc2)([C@H](C1)OC)O)OC(=O)C)OC NPC117378 n.a. (3aS,6E,9R,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one 12443214 ZINC000100392377 C15H20O3 248.1412445 1.9556 2.78 1.7 3 1 46.53 0 2 18 0 InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13+,14+/m0/s1 XQVSREKNQZKAKU-WQURXQIUSA-N C/C/1=C\C[C@@H](O)/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C NPC117381 n.a. (2S)-2-[(1R,3S,4R)-3-hydroxy-4-methylcyclohexyl]propane-1,2-diol 21593209 UNPD120614 C10H20O3 188.1412445 -0.671 2.23 0.325 3 3 60.69 2 1 13 0 InChI=1S/C10H20O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-9,11-13H,3-6H2,1-2H3/t7-,8-,9+,10-/m1/s1 QOYJDVFOAJUXAR-DOLQZWNJSA-N OC[C@]([C@@H]1CC[C@H]([C@H](C1)O)C)(O)C NPC117384 n.a. UNPD188864 C21H20O9 416.1107322 -3.6599 2.78 0.884 6 6 156.91 4 4 30 1 InChI=1S/C21H20O9/c22-8-15-17(26)19(28)21(30-15)18(27)16-12(24)6-5-11-13(25)7-14(29-20(11)16)9-1-3-10(23)4-2-9/h1-7,15,17-19,21-24,26-28H,8H2/t15-,17-,18-,19+,21-/m1/s1 OTQBOJJHLNJPTK-MWCGGFADSA-N OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)[C@@H](c1c(O)ccc2c1oc(cc2=O)c1ccc(cc1)O)O NPC117388 n.a. 6432757 4678 C15H26O2 238.1932801 0.6355 2.89 3.352 2 1 29.46 1 3 17 0 InChI=1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15?/m1/s1 VLIUMVVQGMLOJG-NLXYCFSDSA-N CC([C@H]1CC[C@]2(C31CC[C@@](O3)(C)[C@H](C2)O)C)C NPC117408 n.a. prop-1-en-2-ol 141483 ZINC000100127739 C3H6O 58.04186481 0.5839 1.68 0.739 1 1 20.23 0 0 4 0 InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 NARVIWMVBMUEOG-UHFFFAOYSA-N CC(=C)O NPC117416 n.a. 3-methyl-2-methylidene-3-(4-methylpent-3-enyl)bicyclo[2.2.1]heptane 10534 C15H24 204.1878008 2.6197 3.11 5.951 0 0 0 3 2 15 1 InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 PGBNIHXXFQBCPU-UHFFFAOYSA-N CC(=CCCC1(C)C2CCC(C1=C)C2)C NPC117417 n.a. 44588922 UNPD197798 C27H34O5 438.2406242 0.8637 3.88 5.994 5 1 76.13 3 5 32 1 InChI=1S/C27H34O5/c1-15-13-19-18(25(19,3)4)11-12-26(5)23(31-26)20-21(28)16(2)14-27(20,22(15)29)32-24(30)17-9-7-6-8-10-17/h6-10,13,16,18-21,23,28H,11-12,14H2,1-5H3/b15-13+/t16-,18-,19+,20+,21-,23+,26+,27+/m0/s1 PUMUUUQEIUDTCS-WMBVEYRISA-N C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H]1O[C@]1(C)CC[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)OC(=O)c1ccccc1 NPC117423 n.a. 1-[(S)-(4-hydroxyphenyl)-methoxymethyl]-6-methoxyisoquinolin-7-ol 5319094 UNPD38066 1299 C18H17NO4 311.115758 -1.0746 2.89 2.258 2 2 71.81 4 3 23 0 InChI=1S/C18H17NO4/c1-22-16-9-12-7-8-19-17(14(12)10-15(16)21)18(23-2)11-3-5-13(20)6-4-11/h3-10,18,20-21H,1-2H3/t18-/m0/s1 UGPTYMLHEHFVJS-SFHVURJKSA-N CO[C@H](c1nccc2c1cc(O)c(c2)OC)c1ccc(cc1)O NPC117428 n.a. (2R,4S)-5,5-dichloro-2-[[(3S)-4,4-dichloro-3-methylbutanoyl]-methylamino]-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentanamide 21601926 UNPD195055 C16H23Cl4N3O2S 461.0265087 2.5632 2.12 3.996 5 1 94.03 11 1 26 1 InChI=1S/C16H23Cl4N3O2S/c1-9(14(17)18)6-11(16(25)22-8-12-21-4-5-26-12)23(3)13(24)7-10(2)15(19)20/h4-5,9-11,14-15H,6-8H2,1-3H3,(H,22,25)/t9-,10-,11+/m0/s1 UTMCZQWBPGZOMZ-GARJFASQSA-N ClC([C@H](C[C@@H](N(C(=O)C[C@@H](C(Cl)Cl)C)C)C(=NCc1nccs1)O)C)Cl NPC11743 n.a. octa-2,6-dien-1-ol 3024796 C8H14O 126.1044651 1.4376 2.23 2.4 1 1 20.23 4 0 9 0 InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h2-3,6-7,9H,4-5,8H2,1H3 ONYJRUXYOCZIAW-UHFFFAOYSA-N CC=CCCC=CCO NPC117433 n.a. 102007952 ZINC000095911936 C20H30O4 334.2144094 0.2908 3.22 5.461 4 2 74.6 2 4 24 1 InChI=1S/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)/t12-,13+,14+,15+,18-,19-,20+/m1/s1 HITLMPHPGUZLGI-WXTRFUDFSA-N OC(=O)[C@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C NPC117437 n.a. 2-[3-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxyphenol 9932003 UNPD19389 C25H26O6 422.1729386 -0.0708 3.55 3.704 0 3 88.38 7 3 31 0 InChI=1S/C25H26O6/c1-15(2)11-12-31-21-10-7-17(13-20(21)27)23-22(29-3)14-19(25(30-4)24(23)28)16-5-8-18(26)9-6-16/h5-11,13-14,26-28H,12H2,1-4H3 XPNTUFZVLSDQBO-UHFFFAOYSA-N COc1cc(c2ccc(cc2)O)c(c(c1c1ccc(c(c1)O)OCC=C(C)C)O)OC NPC117456 n.a. (4S,4aR,8aR)-4,4a-dimethyl-6-propan-2-ylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-one 5317159 ZINC000033831032 7226 C15H24O 220.1827154 2.4223 3 3.81 1 0 17.07 0 2 16 0 InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h11,13H,5-9H2,1-4H3/t11-,13-,15+/m0/s1 GTLSDZFMBIECEJ-CORIIIEPSA-N O=C1CC[C@@H]([C@@]2([C@H]1CCC(=C(C)C)C2)C)C NPC117460 n.a. 4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one 500344 C30H48O 424.3705162 4.0333 4.65 10.745 1 0 17.07 0 5 31 1 InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3 DBCAVZSSFGIHQZ-UHFFFAOYSA-N O=C1CCC2(C(C1(C)C)CCC1(C2CCC2(C1=CCC1(C2CC(C)(C)CC1)C)C)C)C NPC117482 n.a. 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid 16203399 ZINC000060247032 C23H26O13 510.1373409 -2.6935 2.56 0.091 8 5 190.67 10 3 36 0 InChI=1S/C23H26O13/c1-31-13-6-10(21(28)29)4-5-12(13)35-23-20(27)19(26)18(25)16(36-23)9-34-22(30)11-7-14(32-2)17(24)15(8-11)33-3/h4-8,16,18-20,23-27H,9H2,1-3H3,(H,28,29)/t16-,18-,19+,20-,23-/m1/s1 VZZORQCDLWXFQF-PUIBNRJISA-N COc1cc(ccc1O[C@@H]1O[C@H](COC(=O)c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)C(=O)O NPC117484 n.a. 2-methyl-5-prop-1-en-2-ylcyclohexa-2,4-dien-1-ol 527142 C10H14O 150.1044651 1.892 2.45 1.44 1 1 20.23 1 1 11 0 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-5,10-11H,1,6H2,2-3H3 SUSDZWDMNJCYTN-UHFFFAOYSA-N CC1=CC=C(CC1O)C(=C)C NPC117493 n.a. (7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol 9018 UNPD228512 C20H40O 296.3079159 1.7816 3.55 8.949 1 1 20.23 13 0 21 2 InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/t18-,19-/m1/s1 BOTWFXYSPFMFNR-RTBURBONSA-N OCC=C(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C NPC117498 n.a. UNPD94454 C61H76O35 1368.416714 -7.9874 4.32 -0.536 31 14 516.25 31 8 96 3 InChI=1S/C61H76O35/c1-26(65)83-23-38-51(91-57-48(77)45(74)42(71)35(20-62)86-57)47(76)50(79)59(88-38)92-53-52(90-41(70)17-13-29-10-14-31(67)34(19-29)82-4)39(24-84-27(2)66)89-60(54(53)93-58-49(78)46(75)43(72)36(21-63)87-58)96-61(25-85-40(69)16-12-28-11-15-33(81-3)32(68)18-28)55(44(73)37(22-64)95-61)94-56(80)30-8-6-5-7-9-30/h5-19,35-39,42-55,57-60,62-64,67-68,71-79H,20-25H2,1-4H3/b16-12-,17-13+/t35-,36+,37+,38-,39+,42-,43+,44+,45+,46-,47-,48-,49+,50-,51-,52+,53-,54+,55-,57+,58-,59+,60-,61+/m0/s1 WFTPLBNFVSTVQL-YIASWGHDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@H]2O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]2O)O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)OC(=O)/C=C/c2ccc(c(c2)OC)O)COC(=O)C)O[C@@]2(COC(=O)/C=C\c3ccc(c(c3)O)OC)O[C@@H]([C@H]([C@@H]2OC(=O)c2ccccc2)O)CO)[C@@H]([C@H]([C@@H]1O)O)O NPC117508 n.a. ZINC000095910598 C21H30O11 458.1788118 -2.8857 2.56 0.023 9 7 178.53 7 3 32 1 InChI=1S/C21H30O11/c1-3-4-10-5-6-12(11(22)7-10)31-21-19(28)17(26)15(24)13(32-21)8-29-20-18(27)16(25)14(23)9(2)30-20/h3,5-7,9,13-28H,1,4,8H2,2H3/t9-,13+,14-,15+,16+,17-,18+,19+,20-,21-/m0/s1 NJQNQSXHTVMRPO-SEPBJMAISA-N C=CCc1ccc(c(c1)O)O[C@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC117514 n.a. 2-[(1R)-4-methylcyclohexa-2,4-dien-1-yl]propan-2-ol 13965283 ZINC000014588385 C10H16O 152.1201151 1.2721 2.45 2.251 1 1 20.23 1 1 11 0 InChI=1S/C10H16O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-6,9,11H,7H2,1-3H3/t9-/m0/s1 FQEXRDMYDXBXEO-VIFPVBQESA-N CC1=CC[C@H](C=C1)C(O)(C)C NPC117527 n.a. (3S,3'R,3'aS,6'S,6aR,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one 102119835 C27H41NO3 427.3086442 0.1679 3.99 2.624 4 2 58.56 0 6 31 0 InChI=1S/C27H41NO3/c1-14-9-24-25(28-13-14)16(3)27(31-24)8-6-18-19(15(27)2)11-21-20(18)12-23(30)22-10-17(29)5-7-26(21,22)4/h14,16-18,20-22,24-25,28-29H,5-13H2,1-4H3/t14-,16+,17-,18+,20-,21-,22?,24+,25-,26+,27-/m0/s1 KYELXPJVGNZIGC-OUJFGGGASA-N O[C@H]1CC[C@]2(C(C1)C(=O)C[C@@H]1[C@@H]2CC2=C(C)[C@]3(CC[C@@H]12)O[C@H]1[C@H]([C@H]3C)NC[C@H](C1)C)C NPC117529 n.a. 1-[(2R,4S,5R)-4-deuterio-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione 11085982 21343 C10H14N2O5 242.0902715 -1.7707 1.79 -1 7 3 102.59 2 2 17 0 InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i6D IQFYYKKMVGJFEH-CKHMMZHJSA-N OC[C@H]1O[C@H](C[C@]1([2H])O)n1cc(C)c(nc1=O)O NPC117543 n.a. 3-methylbut-3-en-2-one 13143 UNPD30992 14170 C5H8O 84.05751488 0.9 1.9 0.655 1 0 17.07 1 0 6 0 InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3 ZGHFDIIVVIFNPS-UHFFFAOYSA-N CC(=O)C(=C)C NPC117570 n.a. UNPD42620 C27H26O10 510.152597 0.7308 3.33 5.701 4 2 137.82 10 3 37 1 InChI=1S/C27H26O10/c1-13-7-16(33-4)10-19(28)22(13)26(31)36-17-8-14(2)23(20(29)11-17)27(32)37-18-9-15(3)24(25(30)35-6)21(12-18)34-5/h7-12,28-29H,1-6H3 AXWRJPJILHTYGR-UHFFFAOYSA-N COc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)O)C(=O)Oc1cc(C)c(c(c1)OC)C(=O)OC NPC117581 n.a. UNPD11917 C20H34O2 306.2558803 1.9966 3.44 6.011 2 1 37.3 4 2 22 1 InChI=1S/C20H34O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,14,16-17,22H,6-9,11-13H2,1-5H3/b15-10+/t16-,17-,19+,20-/m1/s1 MGQCJMAMKIFKOH-HHQLMWAKSA-N O=C/C=C(/CC[C@H]1[C@](C)(O)CC[C@H]2[C@]1(C)CCCC2(C)C)\C NPC117584 n.a. 11968771 14830 C27H46O8 498.3192684 -2.0659 3.55 2.891 8 5 128.84 6 5 35 0 InChI=1S/C27H46O8/c1-24(15-34-23-21(31)20(30)22(33-3)17(12-28)35-23)8-4-9-25(2)18(24)7-10-26-11-16(5-6-19(25)26)27(32,13-26)14-29/h16-23,28-32H,4-15H2,1-3H3/t16?,17-,18?,19?,20-,21-,22-,23-,24?,25?,26?,27+/m1/s1 VKJDYXCAVKUJHY-CJKPYVLXSA-N OC[C@H]1O[C@@H](OCC2(C)CCCC3(C2CCC24C3CCC(C2)[C@@](C4)(O)CO)C)[C@@H]([C@H]([C@@H]1OC)O)O NPC117587 n.a. 102004423 C33H45NO11 631.2992613 -4.2869 3.77 1.097 12 3 153.45 10 7 45 1 InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22?,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1 XUHJBXVYNBQQBD-SJJFEUKHSA-N COC[C@@]12CN(C)[C@H]3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC NPC117605 n.a. UNPD151003 C23H30O5 386.2093241 2.4965 3.44 6.143 5 0 61.83 7 2 28 1 InChI=1S/C23H30O5/c1-6-7-11-21(27-17(4)24)20-14-26-23(28-18(5)25)22-16(3)10-8-9-15(2)12-13-19(20)22/h7,9,14,19,21-23H,1,3,8,10-13H2,2,4-5H3/b15-9+/t19-,21+,22+,23-/m1/s1 WIOGVNILWQDVPU-DFANHVCBSA-N C=C=CC[C@@H](C1=CO[C@@H]([C@@H]2[C@@H]1CC/C(=C/CCC2=C)/C)OC(=O)C)OC(=O)C NPC117614 n.a. (R)-[(2S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol 25201430 3685 C19H22N2O 295.1810384 -1.9057 3.22 3.205 2 2 37.61 3 2 22 0 InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13-,14?,18-,19+/m0/s1 KMPWYEUPVWOPIM-YNRGSOABSA-O C=C[C@H]1CN2CCC1C[C@H]2[C@@H](C1=CC=[NH+]c2c1cccc2)O NPC117618 n.a. UNPD77314 C31H54O 442.4174663 3.2672 4.76 13.421 1 1 20.23 0 5 32 1 InChI=1S/C31H54O/c1-25(2)14-15-27(5)16-18-30(8)22-12-13-29(7)21(10-11-24(32)26(29,3)4)28(22,6)17-19-31(30,9)23(27)20-25/h21-24,32H,10-20H2,1-9H3/t21-,22+,23-,24+,27-,28+,29+,30-,31+/m1/s1 UZGBFKPFSSDTEP-XKDQDITESA-N O[C@H]1CC[C@H]2[C@](C1(C)C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C NPC117622 n.a. 4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one 9975052 ZINC000103579661 5199 C20H28O5 348.193674 -0.1226 3.11 1.893 5 2 83.83 4 3 25 0 InChI=1S/C20H28O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h7,15-17,21,23H,1,4-6,8-11H2,2-3H3/t15-,16+,17-,19+,20-/m0/s1 WZHWNAKOQGIEEB-NDLGOLERSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C(=O)CC1=CCOC1=O)C NPC117628 n.a. methyl (E)-2-[(3S,6'S,7'S,8'aR)-6'-ethyl-4-hydroxy-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 101289836 UNPD225989 C22H28N2O5 400.199822 -1.281 3.11 2.221 6 2 91.59 5 4 29 0 InChI=1S/C22H28N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h5-7,12-14,18,25H,4,8-11H2,1-3H3,(H,23,27)/b15-12+/t13-,14+,18-,22-/m1/s1 IXWWTVSMMIIIFZ-UKBVIRROSA-N CO/C=C(\[C@H]1C[C@H]2N(C[C@H]1CC)CC[C@]12C(=Nc2c1c(O)ccc2)O)/C(=O)OC NPC117652 n.a. hydron;1H-indole 22035206 C8H7N 118.0656743 -1.4971 2.23 2.562 0 1 16.61 0 2 9 0 InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H/p+1 SIKJAQJRHWYJAI-UHFFFAOYSA-O c1ccc2c(c1)[NH+]C=C2 NPC117663 n.a. (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aS,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylic acid 69624247 UNPD128672 C30H46O6 502.3294392 -0.2763 4.1 5.343 6 4 115.06 2 5 36 1 InChI=1S/C30H46O6/c1-16-7-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)13-19(32)23-26(3)14-20(33)24(34)27(4,15-31)21(26)8-9-29(23,28)6/h13,16-17,20-24,31,33-34H,7-12,14-15H2,1-6H3,(H,35,36)/t16-,17+,20-,21-,22+,23-,24+,26+,27+,28-,29-,30+/m1/s1 XHVLQVKNFXXHCM-ZOHFWAJNSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C NPC117684 n.a. UNPD155332 C68H100O30 1396.629942 -6.2575 5.64 1.848 29 15 465.42 19 11 98 3 InChI=1S/C68H100O30/c1-29-52(95-57-48(80)44(76)38(27-89-57)93-56-47(79)42(74)36(72)26-88-56)46(78)50(82)58(90-29)96-54-51(83)53(94-41(73)16-11-31-9-12-32(87-8)13-10-31)30(2)91-60(54)98-62(86)67-20-19-63(3,4)23-34(67)33-14-15-39-64(5)24-35(71)55(97-59-49(81)45(77)43(75)37(25-69)92-59)66(7,61(84)85)40(64)17-18-65(39,6)68(33,28-70)22-21-67/h9-14,16,29-30,34-40,42-60,69-72,74-83H,15,17-28H2,1-8H3,(H,84,85)/b16-11+/t29-,30+,34+,35+,36+,37-,38-,39-,40-,42+,43-,44+,45+,46-,47-,48-,49-,50+,51-,52-,53-,54+,55+,56+,57+,58-,59+,60-,64-,65-,66+,67+,68+/m1/s1 MZFBAUGRTNOBAQ-FELYCJIBSA-N COc1ccc(cc1)/C=C/C(=O)O[C@@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)[C@@H]2CC(CC1)(C)C)CO NPC117688 n.a. UNPD139809 C29H46O 410.3548661 2.8362 4.54 10.41 1 1 20.23 2 4 30 1 InChI=1S/C29H46O/c1-19(2)27(4,5)15-12-20(3)24-10-11-25-23-9-8-21-18-22(30)13-16-28(21,6)26(23)14-17-29(24,25)7/h9,19-22,24-26,30H,8,10-11,13-14,16-18H2,1-7H3/t20-,21+,22+,24-,25+,26+,28+,29-/m1/s1 QYNJFMAOIGSDFO-OCFIBWRFSA-N O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C#CC(C(C)C)(C)C)C)C)C NPC117691 n.a. (1S,2R,4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 6710742 C30H48O6 504.3450893 -0.5959 4.1 5.776 6 5 118.22 2 5 36 1 InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1 PRAUVHZJPXOEIF-VGKQSNDQSA-N OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2(C1[C@H](O)C[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C NPC117706 n.a. (3S,4aR,6aS,6bR,9R,10R,11S,12aR)-3,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 9986931 13056 C36H58O11 666.3979127 -1.5036 4.21 3.486 11 8 197.37 5 6 47 2 InChI=1S/C36H58O11/c1-31(2)13-19-18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-35(23,6)34(18,5)11-12-36(19,30(44)45)15-24(31)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)/t19?,20-,21+,22?,23?,24-,25+,26-,27+,28-,29-,32-,33-,34+,35+,36+/m0/s1 XARTTWLFBGJXMU-LGXXGBBLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3(C([C@]2(C)CO)CC[C@@]2(C3CC=C3[C@@]2(C)CC[C@@]2(C3CC(C)(C)[C@H](C2)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC117707 n.a. (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxy-5-prop-2-enylphenoxy)oxane-3,4,5-triol 21579141 UNPD103286 C16H22O7 326.136553 -1.2303 2.45 1.376 5 4 108.61 6 2 23 0 InChI=1S/C16H22O7/c1-3-4-9-5-6-10(21-2)11(7-9)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1 LIEMWVYKRWIQMX-IBEHDNSVSA-N C=CCc1ccc(c(c1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC NPC11772 n.a. [(4R,5S,5aR,8S,9aR,10R,10aS)-5-acetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[f]azulen-10-yl] acetate 5321645 20724 C24H34O8 450.225368 -0.6034 3.22 -0.23 8 3 130.36 5 3 32 0 InChI=1S/C24H34O8/c1-11-15(27)8-9-23(7)18(11)20(31-13(3)25)24(22(5,6)30)10-16(28)12(2)17(24)19(29)21(23)32-14(4)26/h15,18-21,27,29-30H,1,8-10H2,2-7H3/t15-,18-,19+,20+,21+,23+,24-/m0/s1 VMCISURPPYIOPJ-SXRPXPHNSA-N CC(=O)O[C@@H]1[C@H](O)C2=C(C)C(=O)C[C@]2([C@@H]([C@H]2[C@@]1(C)CC[C@@H](C2=C)O)OC(=O)C)C(O)(C)C NPC117724 n.a. [(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 5287971 UNPD68627 C42H80NO8P 757.5621552 -6.615 4.98 14.147 8 0 121 40 0 52 2 InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1 JLPULHDHAOZNQI-ZTIMHPMXSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-] NPC117725 n.a. UNPD58800 C41H81NO6 683.6063893 -9.8247 5.2 14.477 7 6 133.74 37 0 48 3 InChI=1S/C41H81NO6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-37(44)40(47)34-39(46)36(35-43)42-41(48)38(45)33-31-29-27-25-22-14-12-10-8-6-4-2/h26,28,36-40,43-47H,3-25,27,29-35H2,1-2H3,(H,42,48)/b28-26+/t36-,37-,38+,39-,40+/m0/s1 HXDZLFUHDRROSD-VSNVWPBOSA-N CCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@@H](N=C([C@@H](CCCCCCCCCCCCC)O)O)CO)O)O)O NPC117727 n.a. UNPD148805 C18H28O5 324.193674 0.4376 2.89 2.905 5 2 83.83 6 2 23 0 InChI=1S/C18H28O5/c1-11(2)18(22)7-6-12(3)14-5-4-13(8-15(14)18)10-23-17(21)9-16(19)20/h8,11-12,14-15,22H,4-7,9-10H2,1-3H3,(H,19,20)/t12-,14+,15+,18+/m1/s1 SAXZVTNJSXEHAJ-FHIHXZLISA-N OC(=O)CC(=O)OCC1=C[C@H]2[C@@H](CC1)[C@H](C)CC[C@]2(O)C(C)C NPC117731 n.a. UNPD35337 C13H8O6 260.032088 -0.6373 2.23 0.874 3 1 85.97 3 3 19 0 InChI=1S/C13H8O6/c14-6-10(16)19-13-11-8(3-4-17-11)5-7-1-2-9(15)18-12(7)13/h1-5,14H,6H2 YHNACLJWDADFPC-UHFFFAOYSA-N OCC(=O)Oc1c2occc2cc2c1oc(=O)cc2 NPC117736 n.a. 6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 195343 1519 C41H62O14 778.4139567 -1.3703 4.43 4.457 14 7 229.74 7 7 55 2 InChI=1S/C41H62O14/c1-35(2)23-8-11-40(7)29(22(43)16-20-21-17-37(4,34(49)50)13-12-36(21,3)14-15-39(20,40)6)38(23,5)10-9-24(35)53-32-28(26(45)25(44)27(54-32)31(47)48)55-33-30(46)41(51,18-42)19-52-33/h16,21,23-30,32-33,42,44-46,51H,8-15,17-19H2,1-7H3,(H,47,48)(H,49,50) RETHOWGCGNZYSL-UHFFFAOYSA-N OCC1(O)COC(C1O)OC1C(OC(C(C1O)O)C(=O)O)OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C NPC117743 n.a. (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6S,6aR)-3a-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 14756314 ZINC000085508772 C26H32O12 536.1893765 -4.2082 3 -0.334 8 6 176.76 7 5 38 1 InChI=1S/C26H32O12/c1-33-17-7-12(3-5-15(17)28)23-14-10-35-24(26(14,32)11-36-23)13-4-6-16(18(8-13)34-2)37-25-22(31)21(30)20(29)19(9-27)38-25/h3-8,14,19-25,27-32H,9-11H2,1-2H3/t14-,19-,20-,21+,22-,23-,24-,25-,26-/m1/s1 ORRYWOBRSQRASU-ZOKOZUFBSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@H]2OC[C@H]3[C@]2(O)CO[C@@H]3c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC117748 n.a. MOL012650 C36H60O9 636.4237335 0.3448 4.43 3.995 9 7 160.07 7 5 45 1 InChI=1S/C36H60O9/c1-18(2)21(38)10-9-19(3)20-11-14-35(7)27(20)22(39)15-25-34(6)13-12-26(40)33(4,5)31(34)23(16-36(25,35)8)44-32-30(43)29(42)28(41)24(17-37)45-32/h9,20-32,37-43H,1,10-17H2,2-8H3/b19-9-/t20-,21+,22-,23+,24-,25-,26-,27+,28-,29+,30-,31-,32-,34+,35-,36-/m1/s1 CUZJPFZVUAHZEW-QSNBZFGTSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@]4([C@H]2C(C)(C)[C@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2/C(=C\C[C@@H](C(=C)C)O)/C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC117749 n.a. [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate 102021585 UNPD130347 C44H72O13 808.4972924 0.3164 4.87 6.673 13 7 204.83 12 6 57 4 InChI=1S/C44H72O13/c1-22(2)11-10-12-23(3)25-13-17-44(9)32(25)26(47)19-30-42(7)16-15-31(41(5,6)29(42)14-18-43(30,44)8)56-40-38(36(51)33(48)27(20-45)54-40)57-39-37(52)35(50)34(49)28(55-39)21-53-24(4)46/h11,25-40,45,47-52H,3,10,12-21H2,1-2,4-9H3/t25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,42+,43-,44-/m1/s1 ZZTHVSDJFCDCGT-DTBLUQRWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(=C)CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O NPC117756 n.a. (3S,4S,5R)-3,4,5-trihydroxyhexanal 6857598 UNPD108024 5526 C6H12O4 148.0735589 -1.6384 1.68 -1.429 4 3 77.76 4 0 10 0 InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1 JWFRNGYBHLBCMB-SRQIZXRXSA-N C[C@H]([C@@H]([C@H](CC=O)O)O)O NPC117764 n.a. UNPD175207 C31H40O15 652.2367206 -3.4808 3.22 0.407 11 7 223.29 13 4 46 3 InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(44-15)46-29-27(39)30(42-11-10-17-4-7-18(32)20(34)12-17)45-22(28(29)41-3)14-43-23(35)9-6-16-5-8-19(33)21(13-16)40-2/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 KRUUFZOGJRHNOC-PUQPBAPESA-N CO[C@@H]1[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)OCCc1ccc(c(c1)O)O NPC117771 n.a. (1R,2S,3S,4R,5R,6S)-1-ethyl-8,11-dimethoxy-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)spiro[5.5]undeca-7,10-dien-9-one 70789332 C35H46O9 610.3141831 -1.2493 4.32 6.587 3 0 90.91 11 4 44 2 InChI=1S/C35H46O9/c1-12-23-19(2)33(21-13-27(39-6)29(41-8)16-25(21)37-4)20(3)34(22-14-28(40-7)30(42-9)17-26(22)38-5)35(23)18-31(43-10)24(36)15-32(35)44-11/h13-20,23,33-34H,12H2,1-11H3/t19-,20+,23+,33-,34+,35+/m0/s1 GKDWKIXAWIIXNJ-SUUQOBMMSA-N COC1=C[C@]2(C(=CC1=O)OC)[C@H](CC)[C@H](C)[C@@H]([C@H]([C@@H]2c1cc(OC)c(cc1OC)OC)C)c1cc(OC)c(cc1OC)OC NPC117774 n.a. 1-[3-[(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)methyl]-2,4-dihydroxy-6-methoxyphenyl]ethanone 5316623 ZINC000013377740 30888 C19H20O8 376.1158176 -1.9964 2.67 0.24 2 4 133.52 6 2 27 0 InChI=1S/C19H20O8/c1-8(20)16-14(26-3)6-12(22)10(18(16)24)5-11-13(23)7-15(27-4)17(9(2)21)19(11)25/h6-7,22-25H,5H2,1-4H3 SLIVGKVXFMMUFR-UHFFFAOYSA-N COc1cc(O)c(c(c1C(=O)C)O)Cc1c(O)cc(c(c1O)C(=O)C)OC NPC117785 n.a. (2S,6R,10R)-6,10,14-trimethylpentadecan-2-ol 14550228 UNPD181175 C18H38O 270.2922658 0.5063 3.33 8.525 1 1 20.23 12 0 19 2 InChI=1S/C18H38O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h15-19H,6-14H2,1-5H3/t16-,17-,18+/m1/s1 HTUZNQGPJMIELO-KURKYZTESA-N C[C@H](CCCC(C)C)CCC[C@H](CCC[C@@H](O)C)C NPC117787 n.a. methyl (1S,2S,3S,5S)-2,3-dihydroxy-2-methyl-5-(3-oxoprop-1-en-2-yl)cyclopentane-1-carboxylate 46211185 UNPD164179 C11H16O5 228.0997736 -0.4091 2.12 -0.016 5 2 83.83 4 1 16 0 InChI=1S/C11H16O5/c1-6(5-12)7-4-8(13)11(2,15)9(7)10(14)16-3/h5,7-9,13,15H,1,4H2,2-3H3/t7-,8+,9-,11-/m1/s1 HJTVDWWIPXDJBB-PKIKSRDPSA-N COC(=O)[C@H]1[C@H](C[C@@H]([C@@]1(C)O)O)C(=C)C=O NPC11780 n.a. (1S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one 10329459 UNPD75526 C10H16O 152.1201151 0.702 2.45 2.434 1 0 17.07 0 1 11 0 InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1 MQPHVIPKLRXGDJ-GJMOJQLCSA-N O=C1C[C@@H]2C[C@H]([C@H]1C)C2(C)C NPC117820 n.a. 24720993 C41H68O14 784.4609069 -3.3674 4.43 3.326 14 9 228.22 7 8 55 2 InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24?,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,37+,38-,39+,40-,41+/m0/s1 QMNWISYXSJWHRY-BTUAQNSKSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)C(CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC117842 n.a. 1,1,3-trimethylcyclopentane 20615 21936 C8H16 112.1252005 1.6868 2.34 4.467 0 0 0 0 1 8 0 InChI=1S/C8H16/c1-7-4-5-8(2,3)6-7/h7H,4-6H2,1-3H3 OBKHYUIZSOIEPG-UHFFFAOYSA-N CC1CCC(C1)(C)C NPC117847 n.a. (4aS,6S,7R,7aS)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one 17747980 ZINC000095909845 2546 C9H14O3 170.0942943 -0.94 2.12 0.452 3 1 46.53 0 2 12 0 InChI=1S/C9H14O3/c1-5-7(10)4-6-2-3-12-9(11)8(5)6/h5-8,10H,2-4H2,1H3/t5-,6-,7-,8+/m0/s1 WJMOFJJTTHNUOH-DKXJUACHSA-N O=C1OCC[C@@H]2[C@H]1[C@@H](C)[C@H](C2)O NPC117853 n.a. UNPD215686 C21H30O3 330.2194948 2.221 3.44 4.468 3 1 46.53 0 3 24 0 InChI=1S/C21H30O3/c1-13-6-5-7-14(2)18(22)10-17-15(3)20(23)24-19(17)12-21(4)11-16(21)9-8-13/h6,16-19,22H,2-3,5,7-12H2,1,4H3/t16-,17+,18-,19-,21+/m0/s1 BFIVLCDXBCVJND-FIRLOTFOSA-N CC1=CCCC(=C)[C@@H](O)C[C@H]2[C@H](C[C@@]3([C@@H](CC1)C3)C)OC(=O)C2=C NPC117861 n.a. [6-[(5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 5317340 7762 C35H36O12 648.2206766 -2.1868 3.99 4.394 8 6 192.44 11 5 47 2 InChI=1S/C35H36O12/c1-19-14-26(16-22-15-25(38)17-27(39)31(19)22)45-35-33(43)32(42)34(47-30(41)13-7-21-4-10-24(37)11-5-21)28(46-35)18-44-29(40)12-6-20-2-8-23(36)9-3-20/h2-13,15,17,19,26,28,32-39,42-43H,14,16,18H2,1H3/b12-6+,13-7+ HSSDDGQDMDJKGU-PWHKKFIBSA-N O=C(OCC1OC(OC2CC(C)c3c(C2)cc(cc3O)O)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)O)/C=C/c1ccc(cc1)O NPC117862 n.a. 5-[(E)-3-methoxyprop-1-enyl]-3-(4-prop-2-enylphenoxy)benzene-1,2-diol 71812222 UNPD221565 C19H20O4 312.1361591 0.3816 3.11 4.758 1 2 58.92 7 2 23 0 InChI=1S/C19H20O4/c1-3-5-14-7-9-16(10-8-14)23-18-13-15(6-4-11-22-2)12-17(20)19(18)21/h3-4,6-10,12-13,20-21H,1,5,11H2,2H3/b6-4+ CEMQKDFRANAKRT-GQCTYLIASA-N COC/C=C/c1cc(Oc2ccc(cc2)CC=C)c(c(c1)O)O NPC117897 n.a. (2S,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 11449086 UNPD106820 C15H12O6 288.0633881 -2.4666 2.45 0.562 2 4 107.22 1 3 21 0 InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15-/m0/s1 PADQINQHPQKXNL-GJZGRUSLSA-N Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)O NPC1179 n.a. (4aS,6R,8aS)-4a-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-1H-naphthalen-2-one 11651583 UNPD71579 31925 C15H22O2 234.1619799 1.3337 2.89 1.84 2 1 37.3 1 2 17 0 InChI=1S/C15H22O2/c1-10(2)12-5-6-14(4)9-13(16)7-11(3)15(14,17)8-12/h7,12,17H,1,5-6,8-9H2,2-4H3/t12-,14+,15-/m1/s1 WDFLKCAWQQMJCA-VHDGCEQUSA-N O=C1C=C(C)[C@]2([C@@](C1)(C)CC[C@H](C2)C(=C)C)O NPC117930 n.a. (1S,4R,4aR)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene 15694800 MOL013201 C15H24 204.1878008 2.251 3.11 6.239 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14-/m1/s1 RNDFUOKDULDZPR-HZSPNIEDSA-N C=C1CC[C@H]2C(=C1)[C@@H](CC[C@H]2C)C(C)C NPC117939 n.a. (5S)-5-(8-oxotetradecyl)oxolan-2-one 49818210 ZINC000070455490 C18H32O3 296.2351449 -3.4176 3.11 5.371 3 0 43.37 13 1 21 2 InChI=1S/C18H32O3/c1-2-3-4-8-11-16(19)12-9-6-5-7-10-13-17-14-15-18(20)21-17/h17H,2-15H2,1H3/t17-/m0/s1 GXAQLKLMIQWKNL-KRWDZBQOSA-N CCCCCCC(=O)CCCCCCC[C@H]1CCC(=O)O1 NPC117969 n.a. UNPD226111 C32H52O2 468.3967309 2.3279 4.76 12.71 2 0 26.3 7 5 34 1 InChI=1S/C32H52O2/c1-20(2)21(3)9-10-22(4)25-13-15-30(8)28-12-11-26-23(5)27(34-24(6)33)14-16-31(26)19-32(28,31)18-17-29(25,30)7/h20,22-23,25-28H,3,9-19H2,1-2,4-8H3/t22-,23+,25-,26+,27-,28+,29-,30+,31-,32+/m1/s1 QEBAXZCXAFWBDK-MCCXVPLXSA-N CC(=O)O[C@@H]1CC[C@]23[C@H]([C@@H]1C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C NPC118004 n.a. (3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 441837 ZINC000004097823 38900 C29H50O 414.3861662 1.3 4.54 11.785 1 1 20.23 6 4 30 1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 YSKVBPGQYRAUQO-UZSYLJJSSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C NPC118009 n.a. UNPD157612 C15H24N2O3 280.1786926 -3.5175 2.56 0.016 5 2 64.01 0 4 20 0 InChI=1S/C15H24N2O3/c18-11-3-4-16-7-9-5-10(13(16)6-11)8-17-12(9)1-2-14(19)15(17)20/h9-14,18-19H,1-8H2/t9-,10-,11+,12-,13+,14+/m1/s1 XQOAPEVXJVZPHW-PRFQISJJSA-N O[C@H]1CCN2[C@@H](C1)[C@@H]1C[C@H](C2)[C@@H]2N(C1)C(=O)[C@H](CC2)O NPC118013 n.a. 45358012 8406 C20H24O10 424.136947 -1.5113 2.56 -0.065 10 3 148.82 1 6 30 0 InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7-,8+,9-,10-,11+,15?,17?,18?,19+,20+/m0/s1 LMEHVEUFNRJAAV-SVUJFZTISA-N O=C1O[C@@H]2[C@@]([C@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)[C@@H]([C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C)O NPC118014 n.a. MOL005548 C82H58O51 1858.194497 -14.3773 4.87 -0.539 22 28 857.13 20 14 133 3 InChI=1S/C82H58O51/c83-29-1-19(2-30(84)51(29)98)71(111)128-67-66-46(124-81(132-75(115)22-7-35(89)54(101)36(90)8-22)69(67)130-73(113)21-5-33(87)53(100)34(88)6-21)18-122-78(118)26-14-41(95)58(105)61(108)48(26)50-28(80(120)127-66)16-43(97)64(63(50)110)123-44-12-24(11-39(93)56(44)103)74(114)131-70-68(129-72(112)20-3-31(85)52(99)32(86)4-20)65-45(125-82(70)133-76(116)23-9-37(91)55(102)38(92)10-23)17-121-77(117)25-13-40(94)57(104)60(107)47(25)49-27(79(119)126-65)15-42(96)59(106)62(49)109/h1-16,45-46,65-70,81-110H,17-18H2/t45-,46-,65-,66-,67+,68-,69-,70-,81+,82+/m1/s1 LXPDKGXZXITTJG-LAARJLNFSA-N Oc1cc(cc(c1O)Oc1c(O)cc2c(c1O)c1c(cc(c(c1O)O)O)C(=O)OC[C@@H]1[C@@H](OC2=O)[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H](O1)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)C(=O)O[C@H]1[C@@H](O[C@H]2[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC118039 n.a. 3086461 21996 C20H24O7 376.1522031 -1.3263 2.89 -0.488 7 2 104.35 1 7 27 0 InChI=1S/C20H24O7/c1-16(2,23)19-12(26-19)13-20(27-13)17(3)5-4-8-9(7-24-14(8)21)10(17)6-11-18(20,25-11)15(19)22/h10-13,15,22-23H,4-7H2,1-3H3/t10-,11-,12-,13-,15-,17-,18+,19-,20+/m0/s1 APBNDXHFQWSYOS-KSYZUNFVSA-N O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(O)(C)C)O2)C NPC118040 n.a. (1R,4aR,7S,8aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol 6566044 UNPD91259 C15H26O 222.1983655 1.1904 3 4.724 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,14+,15+/m0/s1 DPQYOKVMVCQHMY-GBJTYRQASA-N CC(=C)[C@H]1CC[C@@]2([C@@H](C1)[C@](C)(O)CCC2)C NPC118047 n.a. 2-(2,4-dichloro-5-methoxy-3-methylphenoxy)-6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol 197492 27538 C19H26Cl2O11 500.085217 -1.5371 2.12 -0.752 9 6 167.53 7 3 32 1 InChI=1S/C19H26Cl2O11/c1-7-11(20)8(28-2)3-9(12(7)21)31-17-15(25)14(24)13(23)10(32-17)4-29-18-16(26)19(27,5-22)6-30-18/h3,10,13-18,22-27H,4-6H2,1-2H3 UPPPHLGODNLFAD-UHFFFAOYSA-N COc1cc(OC2OC(COC3OCC(C3O)(O)CO)C(C(C2O)O)O)c(c(c1Cl)C)Cl NPC118053 n.a. UNPD19795 C31H46O5 498.3345246 0.6574 4.32 8.034 5 1 72.83 4 6 36 1 InChI=1S/C31H46O5/c1-17-16-31(17)12-7-11-28(4)22(31)10-13-29(5)21-9-8-20-19(3)35-27(34)26(20)30(21,6)24(15-23(28)29)36-25(33)14-18(2)32/h17-19,21-24,32H,7-16H2,1-6H3/t17-,18-,19-,21-,22+,23+,24-,28-,29-,30+,31-/m0/s1 SAYLZVSSPJIKMV-DQHMQKSESA-N C[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCC[C@]4([C@@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C(CC2)[C@@H](OC1=O)C)C)C[C@@H]4C)O NPC118055 n.a. (3Z)-4,8,11,11-tetramethylbicyclo[7.2.0]undec-3-en-5-ol 91704770 C15H26O 222.1983655 1.4619 3 4.935 1 1 20.23 0 2 16 0 InChI=1S/C15H26O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,10,12-14,16H,6-9H2,1-4H3/b11-5- QYGTVPFTIUUDSL-WZUFQYTHSA-N CC1CCC(O)/C(=C\CC2C1CC2(C)C)/C NPC118057 n.a. UNPD156105 C19H28O8 384.1784179 -1.222 2.67 0.122 8 3 125.82 3 4 27 0 InChI=1S/C19H28O8/c1-7(2)15(20)25-9-6-17(4,22)19(24)12(18(5,23)13-14(19)27-13)11-10(9)8(3)16(21)26-11/h7-14,22-24H,6H2,1-5H3/t8-,9-,10+,11-,12-,13-,14+,17+,18-,19+/m0/s1 HHKPUDQKGQCHRO-ZTXZPJQQSA-N O=C(C(C)C)O[C@H]1C[C@@](C)(O)[C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@]([C@@H]1[C@H]2O1)(C)O)O NPC118068 n.a. UNPD217808 C16H18O9 354.0950822 -2.1962 2.23 -0.018 7 6 164.75 5 2 25 1 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/t11-,12-,14-,16+/m1/s1 GWTUHAXUUFROTF-NCZKRNLISA-N O=C(O[C@@]1(C[C@@H](O)[C@@H]([C@@H](C1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O NPC118071 n.a. ZINC000013416217 C21H20O5 352.1310737 -0.1553 3.22 2.649 1 1 64.99 2 4 26 0 InChI=1S/C21H20O5/c1-21(2)9-8-14-18(26-21)7-6-15-19(23)16(11-25-20(14)15)13-5-4-12(24-3)10-17(13)22/h4-10,16,22H,11H2,1-3H3/t16-/m1/s1 LOENFUAFIZVSTM-MRXNPFEDSA-N COc1ccc(c(c1)O)[C@H]1COc2c(C1=O)ccc1c2C=CC(O1)(C)C NPC118083 n.a. UNPD220068 C26H19N3O3 421.1426415 -2.0705 3.66 5.799 4 2 85.49 4 5 32 1 InChI=1S/C26H19N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,15-16,30-31H,14H2 GXSAVXXAPZMOAN-UHFFFAOYSA-N Oc1ccc(cc1)C=C1N=c2n(C1=O)cc(nc2Cc1ccccc1)c1ccc(cc1)O NPC118095 n.a. (8R)-2,5-dimethyl-8-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine 5317082 6927 C15H21N 215.1673997 1.9943 3 4.939 1 0 12.89 1 2 16 0 InChI=1S/C15H21N/c1-10(2)13-7-5-11(3)14-8-6-12(4)16-15(14)9-13/h6,8,11,13H,1,5,7,9H2,2-4H3/t11?,13-/m1/s1 RVJOTNIWFWVNRS-GLGOKHISSA-N Cc1ccc2c(n1)C[C@@H](CCC2C)C(=C)C NPC118107 n.a. ZINC000085532062 C12H11NO3 217.0738932 -0.399 2.34 1.303 1 1 51.58 1 3 16 0 InChI=1S/C12H11NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-4,14H,5-6H2,1H3 VBKWRQMKMIPEHG-UHFFFAOYSA-N COc1c2CCOc2nc2c1cccc2O NPC118118 n.a. (3R)-3-hydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid 10871219 ZINC000070455351 14984 C18H35NO4 329.2566086 -4.8643 2.89 3.729 5 4 89.79 12 1 23 1 InChI=1S/C18H35NO4/c1-14-17(21)12-11-15(19-14)9-7-5-3-2-4-6-8-10-16(20)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)/t14-,15+,16+,17+/m0/s1 OPRYWCSVGFCHJA-YLFCFFPRSA-N OC(=O)C[C@@H](CCCCCCCCC[C@@H]1CC[C@H]([C@@H](N1)C)O)O NPC11812 n.a. (2E)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid 20054935 UNPD32195 C33H44O8 568.3036184 2.5635 4.21 4.337 8 1 124.04 8 4 41 0 InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21+/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1 MDFZYGLOIJNNRM-IGFLZCFRSA-N CC(=O)O[C@H]1C[C@]2([C@H](/C/1=C(\C(=O)O)/CCC=C(C)C)CC[C@@H]1[C@]2(C)C(=O)[C@@H](OC(=O)C)[C@@H]2[C@]1(C)C=CC(=O)[C@H]2C)C NPC118123 n.a. 10438210 20831 C33H40O9 580.2672329 0.8594 4.1 4.704 9 2 136.43 8 4 42 0 InChI=1S/C33H40O9/c1-18-24(40-19(2)34)15-23-26(41-20(3)35)14-22-17-33(6,31(39)30(38)29(18)32(23,4)5)27(36)16-25(22)42-28(37)13-12-21-10-8-7-9-11-21/h7-14,23-27,30,36,38H,15-17H2,1-6H3/b13-12+,22-14+/t23?,24-,25-,26-,27-,30+,33-/m0/s1 VUHNOTKLJFCHFO-XBQXPKDGSA-N CC(=O)O[C@H]1/C=C/2\C[C@@](C)([C@H](C[C@@H]2OC(=O)/C=C/c2ccccc2)O)C(=O)[C@@H](C2=C([C@H](CC1C2(C)C)OC(=O)C)C)O NPC11813 n.a. 1-hydroxypropan-2-one 8299 UNPD172900 C3H6O2 74.03677943 -0.916 1.57 -0.852 2 1 37.3 1 0 5 0 InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 XLSMFKSTNGKWQX-UHFFFAOYSA-N CC(=O)CO NPC118133 n.a. 1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol 5315834 3558 C13H9ClOS 248.0062636 3.249 2.56 3.843 1 1 48.47 1 1 16 0 InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3 YSYBCKHAFOAQDX-UHFFFAOYSA-N CC#CC#Cc1ccc(s1)C#CC(CCl)O NPC118152 n.a. (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-methoxy-4-methylphenoxy)oxane-3,4,5-triol 5321130 UNPD190316 19351 C14H20O7 300.120903 -1.617 2.23 0.393 5 4 108.61 4 2 21 0 InChI=1S/C14H20O7/c1-7-3-4-8(5-9(7)19-2)20-14-13(18)12(17)11(16)10(6-15)21-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1 OVFYFAUQNYAGFX-RKQHYHRCSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)OC)C)[C@@H]([C@H]([C@@H]1O)O)O NPC118160 n.a. UNPD195369 C26H38O8 478.2566682 2.209 3.44 2.328 8 1 111.66 12 2 34 1 InChI=1S/C26H38O8/c1-10-14(3)23(29)32-18(13-19(27)25(6,7)31-9)16(5)17-12-20-26(8,34-20)22(28)21(17)33-24(30)15(4)11-2/h10-11,17-21,27H,5,12-13H2,1-4,6-9H3/b14-10-,15-11-/t17-,18-,19-,20-,21-,26-/m1/s1 XPBNTGONBVFRDJ-DPBVDKGESA-N C/C=C(\C(=O)O[C@@H](C(=C)[C@H]1C[C@H]2O[C@]2(C(=O)[C@@H]1OC(=O)/C(=C\C)/C)C)C[C@H](C(OC)(C)C)O)/C NPC118168 n.a. MOL004895 C30H46O4 470.33961 1.6831 4.32 6.745 4 2 74.6 1 5 34 1 InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23-,26-,27-,28-,29+,30-/m0/s1 MPDGHEJMBKOTSU-KINYRLSMSA-N O=C1C=C2[C@@H]3C[C@](C)(CC[C@@]3(C)CC[C@]2([C@@]2([C@@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O NPC118170 n.a. 23259926 UNPD41083 C32H36N2O5 528.2624223 -0.0499 4.21 3.643 7 3 119.82 2 5 39 0 InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25,28,30,33,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,28-,30+,32+/m0/s1 PTPJKVDJLHYTML-XANHDBJGSA-N C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C)[C@H]([C@@H]3[C@]2(C(=N[C@H]3Cc2c[nH]c3c2cccc3)O)C(=O)CCC(=O)C(=O)/C(=C/1)/C)C NPC118177 n.a. (4aS,10aR)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene 15558805 UNPD193514 C20H30 270.234751 1.7832 3.66 10.44 0 0 0 1 3 20 1 InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20-/m1/s1 QUUCYKKMFLJLFS-UYAOXDASSA-N CC(c1ccc2c(c1)CC[C@H]1[C@]2(C)CCCC1(C)C)C NPC118186 n.a. 3-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one 5315568 2794 C12H18O5 242.1154237 -2.5145 2.23 0.278 5 3 86.99 3 2 17 0 InChI=1S/C12H18O5/c1-2-3-6-12(16)7-4-5-8(13)10(14)9(7)11(15)17-12/h8,10,13-14,16H,2-6H2,1H3 ZZFPYEQIYOWDGH-UHFFFAOYSA-N CCCCC1(O)OC(=O)C2=C1CCC(C2O)O NPC118197 n.a. UNPD62958 C31H44O5 496.3188745 2.517 4.32 8.384 3 0 61.83 4 5 36 1 InChI=1S/C31H44O5/c1-18-15-22(34-19(2)32)16-21-17-25-30(7)12-9-23-28(4,5)26(35-20(3)33)11-13-29(23,6)24(30)10-14-31(25,8)36-27(18)21/h15-16,23-26H,9-14,17H2,1-8H3/t23-,24+,25+,26-,29-,30+,31+/m0/s1 GSOQDUALHDCWOK-ZZRKSHNDSA-N CC(=O)Oc1cc2C[C@H]3[C@@](Oc2c(c1)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C NPC118204 n.a. (E)-1,5-diphenylpent-2-en-1-one 10879121 ZINC000034457992 C17H16O 236.1201151 0.4153 3.22 7.684 1 0 17.07 5 2 18 1 InChI=1S/C17H16O/c18-17(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-6,8-10,12-14H,7,11H2/b14-8+ WSCWRSSILDQLBE-RIYZIHGNSA-N O=C(c1ccccc1)/C=C/CCc1ccccc1 NPC118210 n.a. (6R)-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 56967682 ZINC000002031811 C19H18O4 310.1205091 -0.3794 3.11 2.742 3 1 67.51 1 4 23 0 InChI=1S/C19H18O4/c1-10-8-23-18-12-5-6-13-11(4-3-7-19(13,2)9-20)15(12)17(22)16(21)14(10)18/h5-6,8,20H,3-4,7,9H2,1-2H3/t19-/m0/s1 XDUXBBDRILEIEZ-IBGZPJMESA-N OC[C@]1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c1occ2C NPC118214 n.a. 4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium 160909 UNPD29728 C12H14NO3 220.0973683 -0.4606 2.34 1.648 3 0 21.7 0 3 16 0 InChI=1S/C12H14NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5-6H,3-4,7H2,1-2H3/q+1 KGZAOSLMBZSSTE-UHFFFAOYSA-N C[O+]=C1C2=CN(C)CCC2=CC2=C1OCO2 NPC118229 n.a. (6aS)-3,4,6a,10-tetrahydroxy-6,7-dihydroindeno[2,1-c]chromen-9-one 6604668 9336 C16H12O6 300.0633881 -1.6041 2.56 -0.381 3 4 107.22 0 4 22 0 InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2/t16-/m1/s1 HLUCICHZHWJHLL-MRXNPFEDSA-N O=C1C=C2C[C@@]3(C(=C2C=C1O)c1ccc(c(c1OC3)O)O)O NPC11823 n.a. UNPD11942 C25H36O4 400.2613596 3.8601 3.77 5.145 4 1 59.06 7 2 29 1 InChI=1S/C25H36O4/c1-18(2)8-7-13-24(5)14-11-20(17-26)9-10-22-25(6,29-22)21(12-15-24)28-23(27)16-19(3)4/h7-8,11-12,15-16,21-22,26H,1,9-10,13-14,17H2,2-6H3/b8-7+,15-12+,20-11+/t21-,22+,24+,25+/m0/s1 CZECWCCJJGKHQY-ZLBREONZSA-N OC/C/1=C/C[C@@](C)(C/C=C/C(=C)C)/C=C/[C@@H]([C@@]2([C@@H](CC1)O2)C)OC(=O)C=C(C)C NPC118236 n.a. 1H-indole-2,5-diol 45082883 UNPD225114 C8H7NO2 149.0476785 -1.341 2.01 0.813 1 3 56.25 0 2 11 0 InChI=1S/C8H7NO2/c10-6-1-2-7-5(3-6)4-8(11)9-7/h1-4,9-11H WCMNKJSRZUKXDL-UHFFFAOYSA-N Oc1ccc2c(c1)cc([nH]2)O NPC118244 n.a. 3,4-dihydroxy-5-oxocyclohexene-1-carboxylic acid 4635868 25942 C7H8O5 172.0371734 -1.3247 1.68 -1.048 5 3 94.83 1 1 12 0 InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4,6,8,10H,2H2,(H,11,12) XNEFHYFPRJBTJF-UHFFFAOYSA-N O=C1CC(=CC(C1O)O)C(=O)O NPC118246 n.a. 2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one 11968852 17842 C22H28O11 468.1631617 -2.7593 2.67 -0.648 8 5 164.37 6 4 33 0 InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15?,17-,18+,19-,21-/m1/s1 XIUVHOSBSDYXRG-RZMKGNTASA-N OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3OC)CC(O2)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC118248 n.a. 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 59991336 ZINC000095912136 C27H30O17 626.1482995 -6.2989 2.56 -2.146 11 11 285.75 7 5 44 2 InChI=1S/C27H30O17/c28-6-15-19(33)22(36)24(38)26(43-15)40-7-16-20(34)23(37)25(39)27(44-16)42-14-5-13-17(21(35)18(14)32)11(31)4-12(41-13)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15-,16-,19-,20-,22+,23+,24-,25-,26-,27-/m1/s1 IWVVVMUHPPYDFH-IJTBWITGSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4oc(cc(=O)c4c(c3O)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC118250 n.a. [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-phenylprop-2-enoate 11978003 UNPD133292 3986 C19H18O4 310.1205091 0.2373 3.11 5.859 2 1 55.76 7 2 23 1 InChI=1S/C19H18O4/c1-22-18-14-16(9-11-17(18)20)8-5-13-23-19(21)12-10-15-6-3-2-4-7-15/h2-12,14,20H,13H2,1H3/b8-5+,12-10+ SQEKGAVAEOAXJU-JPFJJCCVSA-N COc1cc(/C=C/COC(=O)/C=C/c2ccccc2)ccc1O NPC118271 n.a. (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid 10368299 ZINC000087528079 4246 C26H34O9 490.2202827 2.6762 3.33 3.166 9 5 153.75 11 1 35 1 InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1 ZVGODNZUEWDIPM-YXRLTKITSA-N OC[C@H]1O[C@@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O NPC118295 n.a. MOL005372 C41H70O13 770.4816423 -1.2145 4.54 3.687 13 9 218.99 9 6 54 2 InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,50)21-11-15-39(6)28(21)22(43)16-26-38(5)14-12-27(45)37(3,4)34(38)24(17-40(26,39)7)52-36-33(31(48)30(47)25(18-42)53-36)54-35-32(49)29(46)23(44)19-51-35/h10,21-36,42-50H,9,11-19H2,1-8H3/t21-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31+,32-,33-,34-,35-,36-,38-,39-,40+,41+/m1/s1 FNIRVWPHRMMRQI-CVTXWOHCSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@H]([C@@]4([C@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@@H]2[C@@]3(C)CC[C@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC118314 n.a. UNPD41745 C38H36O11 668.225762 -1.1687 4.43 6.59 5 4 161.21 17 4 49 2 InChI=1S/C38H36O11/c1-45-33-23-28(12-17-31(33)41)38(44)35(24-48-37(43)20-11-26-7-15-30(40)16-8-26)49-32-18-9-27(22-34(32)46-2)4-3-21-47-36(42)19-10-25-5-13-29(39)14-6-25/h3-20,22-23,35,38-41,44H,21,24H2,1-2H3/b4-3+,19-10+,20-11+/t35-,38+/m0/s1 QXHQDOXKUWAPCH-YMUAVBJCSA-N COc1cc(/C=C/COC(=O)/C=C/c2ccc(cc2)O)ccc1O[C@H]([C@@H](c1ccc(c(c1)OC)O)O)COC(=O)/C=C/c1ccc(cc1)O NPC118323 n.a. (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one 44566583 C22H32O5 376.2249741 2.5091 3.33 4.843 5 3 94.83 7 1 27 0 InChI=1S/C22H32O5/c1-12(2)8-9-16-19(24)17(18(23)15(7)14(5)6)21(26)22(27,20(16)25)11-10-13(3)4/h8,10,14-15,24-25,27H,9,11H2,1-7H3/t15?,22-/m0/s1 LRQDPMPUTYLZTA-CEISFSOZSA-N CC(=CCC1=C(O)[C@@](C(=O)C(=C1O)C(=O)C(C(C)C)C)(O)CC=C(C)C)C NPC118333 n.a. 16394536 C22H31NO3 357.2303939 -1.4334 3.44 0.701 4 2 60.77 1 6 26 0 InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13-,15+,16+,17-,18-,19+,20-,21-,22?/m0/s1 CBOSLVQFGANWTL-QETRXZMCSA-N CCN1C[C@]2(C)CC[C@@H](C34[C@@H]1[C@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@@H](C1)C(=C)[C@H]2O)O NPC118338 n.a. (4aS,6aR,6aR,6bR,7R,8aR,10S,12aS,14bS)-7,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 101297651 35880 C30H48O4 472.35526 1.5567 4.32 6.756 4 3 77.76 1 5 34 1 InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)17-25)8-9-20-27(5)11-10-22(31)26(3,4)21(27)16-23(32)29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22-,23+,27+,28+,29-,30-/m0/s1 URLUTFGAMDECHO-JUCHRSKOSA-N O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)[C@]1(C)CC[C@@]4([C@H](C1=CC3)CC(CC4)(C)C)C(=O)O)(C)CC[C@@H](C2(C)C)O NPC118350 n.a. (1S,4R)-4,7-dimethyl-1-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalene 15694803 UNPD11805 C15H24 204.1878008 2.2988 3.11 5.643 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-13H,5-8H2,1-4H3/t12-,13+/m1/s1 ULTBCADWJVQRCF-OLZOCXBDSA-N CC1=CC2=C(CC1)[C@H](C)CC[C@H]2C(C)C NPC118353 n.a. UNPD226663 C15H20O4 264.1361591 2.1255 2.67 1.18 4 1 63.6 5 1 19 0 InChI=1S/C15H20O4/c1-10(8-16)5-14(18)19-13-6-12(9-17)15(3,4)7-11(13)2/h5-7,9,13,16H,8H2,1-4H3/t13-/m1/s1 OBDJOZFVZUOEQW-CYBMUJFWSA-N OCC(=CC(=O)O[C@@H]1C=C(C=O)C(C=C1C)(C)C)C NPC118355 n.a. UNPD227623 C20H21NO6 371.1368874 2.89 5 1 74.22 2 5 27 0 InChI=1S/C20H21NO6/c1-21(23)7-6-10-8-13-20(27-9-26-13)15-11-4-5-12(24-2)19(25-3)16(11)18(22)17(21)14(10)15/h4-5,8,17-18,22H,6-7,9H2,1-3H3/t17-,18+,21-/m0/s1 NKRHOILNOKGLBP-UEXGIBASSA-N COc1c(OC)ccc2c1[C@@H](O)[C@@H]1c3c2c2OCOc2cc3CCN1(=O)C NPC118361 n.a. [(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate 174880 ZINC000015110381 36904 C23H22O7 410.136553 -0.3996 3.22 0.342 6 2 110.13 5 4 30 0 InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1 UMVSOHBRAQTGQI-XGARDCMYSA-N OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)OC(=O)Cc1ccc(cc1)O NPC118369 n.a. 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 101683505 UNPD24914 C28H32O17 640.1639496 -6.2305 2.67 -2.23 12 10 274.75 8 5 45 2 InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-26(20(36)17-12(33)5-10(31)6-14(17)41-24)45-28-23(39)25(19(35)16(8-30)43-28)44-27-22(38)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,25,27-35,37-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22-,23-,25+,27+,28+/m1/s1 SMDOOINVMJSDPS-GXUVJXOESA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O NPC118377 n.a. 5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 44258788 25794 C32H38O15 662.2210705 -3.8013 3.33 1.245 11 9 245.29 8 5 47 2 InChI=1S/C32H38O15/c1-12(2)4-9-16-18(44-32-27(42)25(40)22(37)19(11-33)45-32)10-17(35)20-23(38)30(47-31-26(41)24(39)21(36)13(3)43-31)28(46-29(16)20)14-5-7-15(34)8-6-14/h4-8,10,13,19,21-22,24-27,31-37,39-42H,9,11H2,1-3H3/t13?,19?,21-,22+,24?,25-,26-,27?,31-,32+/m0/s1 OGYXOOJUJQIDOX-IAILLBQISA-N OCC1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O NPC118378 n.a. (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol 11954203 20085 C12H22O11 342.1162115 -4.2603 1.57 -3.663 11 8 189.53 4 2 23 2 InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1 HIWPGCMGAMJNRG-CQUJWQHSSA-N OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC118418 n.a. 2-(2-hydroxy-4-methoxyphenyl)-5,8-dimethoxy-3-propyl-1H-quinolin-4-one 24766568 UNPD198003 C21H23NO5 369.1576228 -1.6488 3.11 3.106 2 2 77.02 6 3 27 0 InChI=1S/C21H23NO5/c1-5-6-14-19(13-8-7-12(25-2)11-15(13)23)22-20-17(27-4)10-9-16(26-3)18(20)21(14)24/h7-11,23H,5-6H2,1-4H3,(H,22,24) KRDLFYZITUNBOK-UHFFFAOYSA-N CCCc1c([nH]c2c(c1=O)c(OC)ccc2OC)c1ccc(cc1O)OC NPC118426 n.a. UNPD213274 C20H34O 290.2609657 2.3748 3.55 7.3 1 1 20.23 4 2 21 1 InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/t17-,18-,20+/m0/s1 NERNKRPBSOBEHC-CMKODMSKSA-N OCC=C(CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C NPC118441 n.a. UNPD213690 C20H26O9 410.1576824 -2.5606 2.67 1.224 7 5 153.75 9 2 29 0 InChI=1S/C20H26O9/c1-2-3-8-28-19(26)20(27)10-15(23)18(25)16(11-20)29-17(24)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,18,21-23,25,27H,2-3,8,10-11H2,1H3/t15-,16-,18+,20-/m1/s1 VNLREARKISTOAD-ZTRFORPCSA-N CCCCOC(=O)[C@@]1(O)C[C@@H](O)[C@@H]([C@@H](C1)OC(=O)C=Cc1ccc(c(c1)O)O)O NPC118452 n.a. 2-hydroxy-2-methylbutanoic acid 95433 C5H10O3 118.0629942 -0.7822 1.68 -0.123 3 2 57.53 2 0 8 0 InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) MBIQENSCDNJOIY-UHFFFAOYSA-N CC(C(=O)O)(CC)O NPC118478 n.a. 21636203 UNPD12145 C41H62O15 794.4088713 -3.3281 4.32 0.881 15 3 179.29 8 8 56 1 InChI=1S/C41H62O15/c1-19-36(44)29(46-6)14-34(50-19)55-37-20(2)51-32(13-26(37)42)56-38-21(3)52-33(15-30(38)47-7)53-28-12-23-9-10-24-25(40(23,4)16-27(28)43)11-8-22-17-48-41(5)35(22)31(18-49-41)54-39(24)45/h9,17,19-21,24-38,42-44H,8,10-16,18H2,1-7H3/t19-,20+,21-,24+,25-,26-,27+,28+,29+,30+,31+,32-,33+,34-,35+,36-,37+,38-,40-,41-/m0/s1 BRAQGYOYQRQKSH-CLIZTANYSA-N CO[C@@H]1C[C@H](O[C@H]([C@@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CCC1=CO[C@@]2([C@H]1[C@H](OC3=O)CO2)C NPC11848 n.a. [(1aS,1bS,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 4-hydroxybenzoate 53297355 3307 C22H26O12 482.1424263 -4.4344 2.56 -0.817 11 6 187.9 7 5 34 2 InChI=1S/C22H26O12/c23-7-12-14(26)15(27)16(28)21(31-12)33-20-13-11(5-6-30-20)17(18-22(13,8-24)34-18)32-19(29)9-1-3-10(25)4-2-9/h1-6,11-18,20-21,23-28H,7-8H2/t11-,12-,13-,14-,15+,16-,17+,18+,20?,21+,22-/m1/s1 UXSACQOOWZMGSE-HWUWICDZSA-N OC[C@H]1O[C@@H](OC2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC118495 n.a. UNPD121470 C34H40O19 752.2163791 -6.0358 3.11 -0.505 15 9 290.05 9 6 53 2 InChI=1S/C34H40O19/c1-11-21(39)24(42)26(44)33(47-11)50-16-8-17(37)20-19(9-16)51-29(14-4-6-15(36)7-5-14)30(23(20)41)53-34-27(45)31(28(12(2)48-34)49-13(3)35)52-32-25(43)22(40)18(38)10-46-32/h4-9,11-12,18,21-22,24-28,31-34,36-40,42-45H,10H2,1-3H3/t11-,12-,18-,21-,22+,24+,25-,26-,27-,28-,31-,32+,33+,34+/m0/s1 XPOMJTXGTOOETR-ZMJKKQRUSA-N Oc1ccc(cc1)c1oc2cc(O[C@H]3O[C@@H](C)[C@@H]([C@H]([C@@H]3O)O)O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)OC(=O)C)O NPC118502 n.a. UNPD69529 C21H20O14 496.0853053 -5.8127 2.23 -1.422 7 10 247.06 4 4 35 1 InChI=1S/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2/t10-,14-,16+,17-,21-/m1/s1 FYQLKIUMCHVQQI-NNYCKMDCSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3O)O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC118509 n.a. [6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-yl] acetate 524246 C17H28O2 264.2089301 3.1293 3.11 4.825 2 0 26.3 6 1 19 0 InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3 RQYNNIWGGJJGDH-UHFFFAOYSA-N CC(=O)OC(C1CCC(=CC1)C)(CCC=C(C)C)C NPC118510 n.a. 101717793 UNPD27266 C26H30O9 486.1889825 -1.094 3.33 0.209 9 2 128.59 2 4 35 0 InChI=1S/C26H30O9/c1-22-15(13-3-4-18(28)32-11-13)6-8-26(22,31)16-5-7-24-10-14-9-17(34-23(2,33-14)35-24)25(24,12-27)19(16)20(29)21(22)30/h3-4,11-12,14-17,19-20,29,31H,5-10H2,1-2H3/t14-,15+,16+,17+,19+,20-,22-,23+,24-,25+,26-/m0/s1 PHOLEJIIASOWOL-XOGNUPMYSA-N O=C[C@@]12[C@H]3C[C@H]4C[C@]2(CC[C@@H]2[C@@H]1[C@H](O)C(=O)[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@](O3)(O4)C NPC118514 n.a. 102588705 32432 C16H21NO2 259.1572289 -0.5604 2.89 1.965 3 1 40.54 0 4 19 0 InChI=1S/C16H21NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h3,5,10-12,19H,2,4,6-9H2,1H3/t10-,11+,12-,16-/m1/s1 IRBNEBXOQHDOSE-AZKPJATDSA-N C[C@@H]1C[C@@H]2C(=O)C(=C3[C@@]4(C1)[C@@H]2CCCN4CC=C3)O NPC118534 n.a. 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 13245586 C22H22O12 478.1111261 -4.4836 2.56 -0.264 7 7 195.6 5 4 34 1 InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3 CQLRUIIRRZYHHS-UHFFFAOYSA-N OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)C(C(C1O)O)O NPC118544 n.a. UNPD17025 C15H22O4 266.1518092 0.4286 2.67 0.696 4 2 66.76 0 2 19 0 InChI=1S/C15H22O4/c1-8-4-5-11(16)9(2)7-12(17)14-10(3)15(18)19-13(14)6-8/h6-7,10-14,16-17H,4-5H2,1-3H3/b8-6+,9-7-/t10-,11-,12-,13+,14+/m0/s1 XTPXQIMSDYOFGC-WMPWNNBPSA-N C/C/1=C\[C@H]2OC(=O)[C@H]([C@@H]2[C@H](/C=C(\[C@H](CC1)O)/C)O)C NPC118558 n.a. methyl (E)-2-[(1R)-1-hydroxy-2-oxopropyl]icos-2-enoate 101741814 19613 C24H44O4 396.3239599 -4.601 3.66 8.712 4 1 63.6 20 0 28 2 InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(27)28-3)23(26)21(2)25/h20,23,26H,4-19H2,1-3H3/b22-20+/t23-/m0/s1 HLICNYYAPSKSMY-KLIPWGEBSA-N CCCCCCCCCCCCCCCCC/C=C(\[C@H](C(=O)C)O)/C(=O)OC NPC118561 n.a. (4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate 20960 C12H20O2 196.1463299 1.5014 2.56 2.687 2 0 26.3 3 1 14 0 InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3 BFCBRSFYYLSTAA-UHFFFAOYSA-N CC(=O)OC1(CCC(=CC1)C)C(C)C NPC118583 n.a. UNPD210452 C23H30O5 386.2093241 1.3704 3.44 4.42 4 2 83.83 3 3 28 0 InChI=1S/C23H30O5/c1-12(24)28-17-8-9-23(7)14-11-16(25)15(21(2,3)4)10-13(14)18(26)19(27)20(23)22(17,5)6/h10-11,17,25,27H,8-9H2,1-7H3/t17-,23+/m0/s1 OSNHMIMHHQHCQQ-GAJHUEQPSA-N CC(=O)O[C@H]1CC[C@]2(C(=C(O)C(=O)c3c2cc(O)c(c3)C(C)(C)C)C1(C)C)C NPC118614 n.a. UNPD212725 C19H36O10 424.2308474 -4.6018 2.45 -0.726 10 6 166.14 12 1 29 2 InChI=1S/C19H36O10/c1-5-12(21)8-7-10(3)28-17-16(24)15(23)14(22)13(29-17)9-27-18(25)19(26,6-2)11(4)20/h10-17,20-24,26H,5-9H2,1-4H3/t10-,11+,12-,13+,14+,15-,16+,17+,19-/m0/s1 WCDGAIFTRLPECT-JAXSNMAYSA-N CC[C@@H](CC[C@@H](O[C@@H]1O[C@H](COC(=O)[C@@]([C@H](O)C)(CC)O)[C@H]([C@@H]([C@H]1O)O)O)C)O NPC118617 n.a. 11976203 4303 C15H26O 222.1983655 0.2921 3 5.078 1 1 20.23 1 3 16 1 InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3 KONGRWVLXLWGDV-UHFFFAOYSA-N CC(C1CCC(C23C1C2C(C)(O)CC3)C)C NPC118626 n.a. methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate 11573479 ZINC000013302425 C21H30O3 330.2194948 0.7133 3.44 6.091 3 1 46.53 3 3 24 1 InChI=1S/C21H30O3/c1-19(2,23)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)24-5/h8-9,13,17,23H,6-7,10-12H2,1-5H3/t17-,20-,21-/m1/s1 IGUDTNVZIOWVIV-DUXKGJEZSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C NPC118636 n.a. [(E)-3-(4-methoxyphenyl)prop-2-enyl] acetate 10932638 UNPD46753 C12H14O3 206.0942943 0.3464 2.45 3.049 2 0 35.53 5 1 15 0 InChI=1S/C12H14O3/c1-10(13)15-9-3-4-11-5-7-12(14-2)8-6-11/h3-8H,9H2,1-2H3/b4-3+ XQNPFRPIWBMLRN-ONEGZZNKSA-N COc1ccc(cc1)/C=C/COC(=O)C NPC118642 n.a. MOL004821 C25H30O4 394.2144094 2.2465 3.77 4.747 0 3 69.92 5 3 29 0 InChI=1S/C25H30O4/c1-15(2)5-8-20-22(26)12-10-19(24(20)28)18-13-17-7-11-23(27)21(9-6-16(3)4)25(17)29-14-18/h5-7,10-12,18,26-28H,8-9,13-14H2,1-4H3/t18-/m1/s1 KZTSESJJLOEXBX-GOSISDBHSA-N CC(=CCc1c(O)ccc2c1OC[C@@H](C2)c1ccc(c(c1O)CC=C(C)C)O)C NPC118645 n.a. 2-amino-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid 5317735 25658 C8H14N2O6 234.0851862 -2.3272 1.46 -4.603 8 5 153.44 7 0 16 0 InChI=1S/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16) SQBNIUOYNOKDTI-UHFFFAOYSA-N OCC(C(=O)O)N=C(CCC(C(=O)O)N)O NPC118654 n.a. (E)-undec-2-enoic acid 5282728 ZINC000002390028 C11H20O2 184.1463299 -1.2998 2.45 4.614 2 1 37.3 8 0 13 0 InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h9-10H,2-8H2,1H3,(H,12,13)/b10-9+ IGBBVTAVILYDIO-MDZDMXLPSA-N CCCCCCCC/C=C/C(=O)O NPC11869 n.a. 11-(3-azaniumyl-3-carboxylatopropanoyl)-1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate 46931092 22753 C20H13N3O8 422.0624393 -3.0189 2.45 -2.448 9 3 192.3 5 4 31 0 InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 QLAHWTNCEYYDRR-UHFFFAOYSA-M NC(C(=O)O)CC(=O)c1cccc2c1nc1c(o2)cc(=O)c2c1c([O-])cc(n2)C(=O)O NPC118695 n.a. UNPD71533 C30H50O 426.3861662 3.2175 4.65 12.613 1 0 17.07 0 5 31 1 InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23-,24+,26-,27-,28+,29-,30-/m0/s1 OFMXGFHWLZPCFL-LOPCRKMPSA-N O=C1CC[C@H]2[C@@]([C@H]1C)(C)CC[C@H]1[C@]2(C)CC[C@@]2([C@@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C)C NPC118700 n.a. UNPD99794 C27H30O17 626.1482995 -6.5993 2.56 -1.722 11 11 285.75 6 5 44 2 InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7-,14+,16+,18-,20-,21+,22-,23+,26-,27+/m1/s1 QCIILLDRJZPUDI-JSGFAOPSSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O NPC118705 n.a. 15598266 ZINC000059213759 39426 C32H50O3 482.3759955 3.2698 4.65 9.151 3 0 38.83 2 6 35 1 InChI=1S/C32H50O3/c1-19(33)34-23-12-15-30(7)20(28(23,4)5)11-14-31(8)21-10-13-29(6)17-16-27(2,3)18-22(29)32(21,9)26-24(35-26)25(30)31/h10,20,22-26H,11-18H2,1-9H3/t20-,22+,23-,24-,25+,26-,29-,30-,31-,32+/m0/s1 QOGCRIPTNFPMGC-YGEHHLFGSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2[C@@H]2O[C@@H]2[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C NPC118715 n.a. [(2R,3R,4S,6S)-3-hydroxy-6-[(2R,4S,6S)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate 68949 C43H66O14 806.4452568 -2.726 4.65 3.726 14 4 188.9 9 8 57 1 InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27?,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40?,41+,42-,43+/m1/s1 HPMZBILYSWLILX-NUZCUNEWSA-N CC(=O)O[C@H]1C[C@H](OC2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)OC2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@H]1O)C NPC118736 n.a. 4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-formylamino]benzoic acid 97575 UNPD7963 C15H12N6O4 340.0920029 -1.6179 2.01 0.664 10 4 151.86 5 3 25 0 InChI=1S/C15H12N6O4/c16-15-19-12-11(13(23)20-15)18-9(5-17-12)6-21(7-22)10-3-1-8(2-4-10)14(24)25/h1-5,7H,6H2,(H,24,25)(H3,16,17,19,20,23) RCJIVJMTTMAMME-UHFFFAOYSA-N O=CN(c1ccc(cc1)C(=O)O)Cc1cnc2c(n1)c(O)nc(=N)[nH]2 NPC118740 n.a. 1,1,7-trimethyl-1a,2,4a,5,6,7,7a,7b-octahydrocyclopropa[e]azulene 91752786 C14H22 190.1721507 1.5834 3 6.437 0 0 0 0 3 14 1 InChI=1S/C14H22/c1-9-7-8-10-5-4-6-11-13(12(9)10)14(11,2)3/h4-5,9-13H,6-8H2,1-3H3 IHQUEBHATOOKPN-UHFFFAOYSA-N CC1CCC2C1C1C(C1(C)C)CC=C2 NPC118742 n.a. ZINC000095913716 C22H28O12 484.1580763 -3.722 2.56 -1.14 9 8 198.76 5 4 34 1 InChI=1S/C22H28O12/c1-8-4-9-10(23)2-3-13(15(9)11(24)5-8)33-22-20(30)18(28)17(27)14(34-22)7-32-21-19(29)16(26)12(25)6-31-21/h2-5,12,14,16-30H,6-7H2,1H3/t12-,14+,16+,17+,18-,19-,20+,21+,22-/m0/s1 HONDCAIBTDBEKM-RYPARABZSA-N Cc1cc(O)c2c(c1)c(O)ccc2O[C@H]1O[C@H](CO[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC118752 n.a. 5-[(2S,3S,5R,6R)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol 11765134 UNPD28157 1092 C42H32O9 680.2046326 -3.4251 5.09 7.292 0 7 160.07 6 8 51 2 InChI=1S/C42H32O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37-38,41-49H/b14-3-/t37-,38+,41+,42- PHIHHTIYURVLDB-DEKIJNTHSA-N Oc1ccc(cc1)/C=C\c1c2c(cc3c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O3)c1ccc(cc1)O)O[C@@H]([C@H]2c1cc(O)cc(c1)O)c1ccc(cc1)O NPC118754 n.a. [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate 11137002 UNPD96063 C57H92O28 1224.577512 -7.8955 4.65 -1.166 28 15 439.12 20 9 85 3 InChI=1S/C57H92O28/c1-21(20-75-51-44(71)41(68)37(64)31(17-58)80-51)7-10-34(62)79-30-16-29-27-9-8-25-15-26(11-13-56(25,5)28(27)12-14-57(29,6)35(30)22(2)61)78-55-50(85-52-45(72)40(67)36(63)23(3)76-52)49(39(66)33(19-60)82-55)84-53-47(74)43(70)48(24(4)77-53)83-54-46(73)42(69)38(65)32(18-59)81-54/h8,21,23-24,26-33,35-55,58-60,63-74H,7,9-20H2,1-6H3/t21-,23-,24-,26-,27+,28-,29-,30-,31+,32+,33+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52-,53-,54-,55+,56-,57-/m0/s1 XGJQNJZEKDVFDV-NAUMBBPWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3C(=O)C)OC(=O)CC[C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC118759 n.a. (5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one 91746527 C15H24O 220.1827154 1.8198 3 4.992 1 0 17.07 1 2 16 0 InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3/t12?,13?,15-/m0/s1 HBTHUBMUAHAWBC-PIMMBPRGSA-N O=C1C[C@@]2(CC=C1C)C(C)CCC2C(C)C NPC118773 n.a. UNPD60042 C35H42O22 814.216773 -7.5465 2.89 -2.154 18 12 350.74 12 6 57 3 InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3/t17-,18+,19-,21-,22+,23+,25+,26-,27-,28+,29-,32-,33-,34-,35+/m1/s1 DQCLINUMJUZKAR-NMVSIDMSSA-N OC[C@@H]1O[C@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@H]2O)O)COC(=O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@@H]([C@H]1O)O)O NPC11878 n.a. [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 46174003 UNPD188205 18833 C35H42O21 798.2218584 -4.3502 3 0.335 19 6 299.03 16 5 56 3 InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t18-,21+,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-,35+/m0/s1 XINNQYBYFFJBAM-OBOKACSWSA-N OC[C@H]1O[C@@H](Oc2cccc(c2O)C(=O)O[C@@H]2[C@@H](COC(=O)C)O[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)O NPC118784 n.a. (2S)-5,7-dihydroxy-2-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one 42607919 33019 C21H22O9 418.1263823 -3.0613 2.78 0.492 5 5 145.91 3 4 30 0 InChI=1S/C21H22O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-4-2-10(3-5-12)15-8-14(24)17-13(23)6-11(22)7-16(17)30-15/h2-7,9,15,18-23,25-27H,8H2,1H3/t9?,15-,18-,19?,20-,21-/m0/s1 SMIANZMWOZURTO-UMUGIMIDSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O NPC11879 n.a. [(1E,6R,7R,8S)-6,7-dihydroxy-5-methylidene-8-propan-2-ylcyclodecen-1-yl]methyl acetate 10780278 UNPD115144 39743 C17H28O4 296.1987594 0.5959 2.89 2.218 4 2 66.76 4 1 21 0 InChI=1S/C17H28O4/c1-11(2)15-9-8-14(10-21-13(4)18)7-5-6-12(3)16(19)17(15)20/h7,11,15-17,19-20H,3,5-6,8-10H2,1-2,4H3/b14-7+/t15-,16+,17+/m0/s1 YZNCRQUUJRSIQX-NYAVLDLDSA-N CC(=O)OC/C/1=C/CCC(=C)[C@H]([C@@H]([C@@H](CC1)C(C)C)O)O NPC118791 n.a. 3,7-dimethyloct-7-en-3-ol 557859 C10H20O 156.1514153 0.6415 2.45 2.92 1 1 20.23 5 0 11 0 InChI=1S/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h11H,2,5-8H2,1,3-4H3 ZUNWNXABIHDLFJ-UHFFFAOYSA-N CCC(CCCC(=C)C)(O)C NPC118799 n.a. UNPD112163 C33H40O9 580.2672329 0.9149 4.1 6.584 9 0 122.27 10 4 42 1 InChI=1S/C33H40O9/c1-18-15-26-25(32(26,6)7)14-13-24(17-39-20(3)34)29(40-21(4)35)27-28(41-31(38)23-11-9-8-10-12-23)19(2)16-33(27,30(18)37)42-22(5)36/h8-13,15,19,25-29H,14,16-17H2,1-7H3/b18-15+,24-13-/t19-,25-,26+,27+,28-,29-,33+/m0/s1 ARUXHDLPKVRONO-OQMOLIDASA-N CC(=O)OC/C/1=C/C[C@H]2[C@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]([C@H]1OC(=O)C)[C@@H](OC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)\C NPC118823 n.a. (1S,4E,8E,10R)-4,8,11,11-tetramethylbicyclo[8.1.0]undeca-4,8-diene 11820258 ZINC000103535853 C15H24 204.1878008 3.2134 3.11 5.999 0 0 0 0 2 15 1 InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m0/s1 VPDZRSSKICPUEY-AGJXFOQBSA-N C/C/1=C\CC/C(=C/[C@@H]2[C@H](CC1)C2(C)C)/C NPC118839 n.a. [(2R,3R,4S,5S)-2-[[(3R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bR)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]oxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate 636541 20128 C35H58O11S 686.3699837 -0.7842 3.99 4.107 11 5 188.43 5 6 47 1 InChI=1S/C35H58O11S/c1-18(36)31(4)13-14-33(6)27(31)20(38)16-35(8)28(33)19(37)15-23-32(5)11-10-24(30(2,3)22(32)9-12-34(23,35)7)45-29-25(40)26(21(39)17-44-29)46-47(41,42)43/h19-29,37-40H,9-17H2,1-8H3,(H,41,42,43)/t19-,20+,21+,22+,23-,24+,25-,26+,27+,28-,29-,31+,32+,33+,34-,35-/m1/s1 JSYXOTDTFUFIKN-AVMVVDOCSA-N O[C@H]1CO[C@@H]([C@@H]([C@H]1OS(=O)(=O)O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C[C@@H](O)[C@H]2[C@@]1(C)C[C@@H]([C@@H]1[C@]2(C)CC[C@@]1(C)C(=O)C)O)C)C NPC118843 n.a. UNPD139626 C15H26O 222.1983655 1.3641 3 4.054 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1 MUROKQYXIPVTGD-XQLPTFJDSA-N CC1=C[C@@H]2[C@@H](CC1)[C@@H](C)CC[C@]2(O)C(C)C NPC118847 n.a. 2-[(2R,3R,3aR,6S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid 10028880 31829 C31H46O5 498.3345246 3.1607 4.32 7.027 5 3 94.83 10 3 36 1 InChI=1S/C31H46O5/c1-18(2)20(5)9-10-21(28(35)36)27-25(32)17-31(8)24-12-11-22(19(3)4)29(6,15-14-26(33)34)23(24)13-16-30(27,31)7/h12-13,18,21-22,25,27,32H,3,5,9-11,14-17H2,1-2,4,6-8H3,(H,33,34)(H,35,36)/t21?,22?,25-,27+,29+,30-,31+/m1/s1 KVAQLXUMUVEKGR-FBQFVMMVSA-N OC(=O)CC[C@@]1(C)C(CC=C2C1=CC[C@]1([C@@]2(C)C[C@H]([C@@H]1C(C(=O)O)CCC(=C)C(C)C)O)C)C(=C)C NPC118851 n.a. [(2R,3S,4S,5R,6R)-6-[[(4S,4aS,7aS)-7-(hydroxymethyl)-3-oxo-4,4a,5,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 44255333 UNPD174981 29259 C27H34O13 566.1999411 -2.9797 3 -1.075 10 5 190.67 11 4 40 1 InChI=1S/C27H34O13/c1-35-18-7-13(8-19(36-2)22(18)30)3-6-21(29)37-12-20-23(31)24(32)25(33)27(40-20)39-11-17-15-5-4-14(9-28)16(15)10-38-26(17)34/h3-4,6-8,15-17,20,23-25,27-28,30-33H,5,9-12H2,1-2H3/b6-3+/t15-,16+,17+,20+,23+,24-,25+,27+/m0/s1 MRSXXJYRGDMBIT-BFKATWTQSA-N OCC1=CC[C@H]2[C@@H]1COC(=O)[C@@H]2CO[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O NPC118867 n.a. (3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid 9815328 30772 C10H16O2 168.1150298 1.955 2.34 2.533 2 1 37.3 2 1 12 0 InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8?/m1/s1 XLOPRKKSAJMMEW-GVHYBUMESA-N CC(=C[C@@H]1C(C1(C)C)C(=O)O)C NPC118880 n.a. 192522 UNPD93418 25224 C27H43NO3 429.3242942 -1.7921 3.99 4.222 4 2 60.77 0 6 31 0 InChI=1S/C27H43NO3/c1-15-17-4-5-18-19(21(17)13-28-14-26(2,31)8-7-24(15)28)11-22-20(18)12-25(30)23-10-16(29)6-9-27(22,23)3/h15-24,29,31H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,23-,24-,26-,27-/m1/s1 XQSVIMODVULFBY-JPMWHBNYSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@](C)(O)CC[C@@H]2[C@@H]1C)C NPC118882 n.a. (2E,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienal 23424860 UNPD23869 C27H36O3 408.266445 5.185 4.1 5.668 3 0 51.21 12 1 30 2 InChI=1S/C27H36O3/c1-20(2)9-6-13-24(19-28)14-8-12-21(3)10-7-11-22(4)15-16-25-18-26(29)17-23(5)27(25)30/h9-10,14-15,17-19H,6-8,11-13,16H2,1-5H3/b21-10+,22-15+,24-14+ LBHIBZMBLXNKLE-BYRVYXIXSA-N O=C/C(=C/CC/C(=C/CC/C(=C/CC1=CC(=O)C=C(C1=O)C)/C)/C)/CCC=C(C)C NPC118885 n.a. (2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one 1548913 ZINC000005945454 26812 C17H19NO3 285.1364935 -0.9494 2.89 3.167 2 0 38.77 4 3 21 0 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3- MXXWOMGUGJBKIW-BPMFVRGZSA-N O=C(N1CCCCC1)/C=C\C=C\c1ccc2c(c1)OCO2 NPC118886 n.a. 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one 11329963 ZINC000015267612 9242 C35H42O4 526.3083098 5.4532 4.87 7.702 2 2 66.76 6 4 39 1 InChI=1S/C35H42O4/c1-20(2)10-11-24-23(7)18-28(36)29-26(24)19-27-30(32(29)38)31(37)25-14-15-34(8,9)39-33(25)35(27,16-12-21(3)4)17-13-22(5)6/h10,12-15,18-19,36,38H,11,16-17H2,1-9H3 KFXIGAOBONVSQG-UHFFFAOYSA-N CC(=CCc1c(C)cc(c2c1cc1c(c2O)C(=O)C2=C(C1(CC=C(C)C)CC=C(C)C)OC(C=C2)(C)C)O)C NPC118888 n.a. UNPD224469 C26H30O11 518.1788118 -2.3466 3.11 1.018 11 3 181.57 11 3 37 2 InChI=1S/C26H30O11/c1-2-3-4-5-9-17(28)21-19-14(23(32)36-25(19)34)11-13(16(27)8-6-7-10-18(29)30)12-15-20(22(21)31)26(35)37-24(15)33/h7,10,13,16,21-22,27,31H,2-6,8-9,11-12H2,1H3,(H,29,30)/t13-,16-,21-,22+/m1/s1 GPFYXLISVSVIJI-PYMKGJPVSA-N CCCCCCC(=O)[C@@H]1C2=C(C[C@H](CC3=C([C@@H]1O)C(=O)OC3=O)[C@@H](CCC=CC(=O)O)O)C(=O)OC2=O NPC118897 n.a. 2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 10254562 8965 C21H20O13 480.0903907 -5.0084 2.34 -0.69 7 9 226.83 4 4 34 1 InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)32-10-4-9(25)12-15(28)17(30)19(34-20(12)14(10)27)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-27,29-31H,5H2/t11-,13-,16+,18-,21?/m1/s1 ATRBFJXIWFCIMW-AOLXUEKXSA-N OC[C@H]1OC(Oc2cc(O)c3c(c2O)oc(c(c3=O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC11890 n.a. UNPD27254 C18H12O6S 356.0354591 0.3651 2.67 3.187 3 0 91.19 3 4 25 0 InChI=1S/C18H12O6S/c1-11-2-5-14(6-3-11)25(20,21)24-18-16-13(8-9-22-16)10-12-4-7-15(19)23-17(12)18/h2-10H,1H3 LXXCLORZQZPWEH-UHFFFAOYSA-N Cc1ccc(cc1)S(=O)(=O)Oc1c2occc2cc2c1oc(=O)cc2 NPC118900 n.a. UNPD48319 C39H60O16 784.3881358 -4.5116 3.99 0.825 16 9 254.52 9 7 55 2 InChI=1S/C39H60O16/c1-16(42)21-7-8-22-20-6-5-18-13-19(9-11-38(18,3)23(20)10-12-39(21,22)4)51-37-34(55-35-31(48)29(46)26(43)17(2)50-35)33(28(45)25(15-41)53-37)54-36-32(49)30(47)27(44)24(14-40)52-36/h5,7,17,19-20,22-37,40-41,43-49H,6,8-15H2,1-4H3/t17-,19-,20-,22-,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,34+,35-,36-,37+,38-,39+/m0/s1 VZYCYPQHUZOSIT-CVYQUFBZSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC=C3C(=O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC118909 n.a. 5-methylheptan-3-one 7822 C8H16O 128.1201151 -0.2462 2.23 2.337 1 0 17.07 4 0 9 0 InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3 PSBKJPTZCVYXSD-UHFFFAOYSA-N CCC(CC(=O)CC)C NPC118930 n.a. 5,7-dihydroxy-8-[2-methoxy-5-(7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one 5321185 ZINC000070450948 19499 C33H24O9 564.1420323 -2.0832 4.1 4.822 2 2 120.75 6 6 42 0 InChI=1S/C33H24O9/c1-38-19-7-4-17(5-8-19)28-16-26(37)32-25(36)14-24(35)31(33(32)42-28)22-12-18(6-11-27(22)40-3)29-15-23(34)21-10-9-20(39-2)13-30(21)41-29/h4-16,35-36H,1-3H3 YCPPJISCWDRBBD-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1cc(ccc1OC)c1cc(=O)c2c(o1)cc(cc2)OC NPC118935 n.a. UNPD162059 C20H26O2 298.1932801 2.5943 3.44 3.494 2 1 37.3 1 3 22 0 InChI=1S/C20H26O2/c1-12(2)16-11-14-7-6-13(3)10-15-8-9-19(4,5)20(22,17(14)15)18(16)21/h6-7,11-12,22H,8-10H2,1-5H3/t20-/m0/s1 UDAMKGHKZTVCKK-FQEVSTJZSA-N CC1=CC=C2C3=C(C1)CCC([C@@]3(O)C(=O)C(=C2)C(C)C)(C)C NPC118958 n.a. 3084770 UNPD780 1244 C19H15N3O 301.1215121 -0.3275 3.11 3.377 4 1 48.99 0 5 23 0 InChI=1S/C19H15N3O/c1-11-8-12-9-17-18-14(13-4-2-3-5-16(13)21-18)6-7-22(17)19(23)15(12)10-20-11/h2-5,8-10,21H,6-7H2,1H3 JCBVEVKMVDYNPQ-UHFFFAOYSA-N Cc1ncc2c(c1)cc1n(c2=O)CCc2c1[nH]c1c2cccc1 NPC118971 n.a. (4R)-3-(hydroxymethyl)-5,5-dimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one 11303786 UNPD107270 C19H32O8 388.209718 -1.9676 2.67 -0.248 8 5 136.68 7 2 27 0 InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3/t10-,13+,14-,15-,16+,17-,18-/m1/s1 ZZFQYZCZBBRLTI-IRDDYGQGSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@H]2C(=CC(=O)CC2(C)C)CO)C)[C@@H]([C@H]([C@@H]1O)O)O NPC118974 n.a. methyl (E)-hexadec-9-enoate 638303 UNPD100310 C17H32O2 268.2402303 -1.5157 3.11 7.375 2 0 26.3 14 0 19 2 InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8+ IZFGRAGOVZCUFB-CMDGGOBGSA-N CCCCCC/C=C/CCCCCCCC(=O)OC NPC118990 n.a. (2S)-2-amino-5-(diaminomethylideneamino)-4-hydroxypentanoic acid 164980 9797 C6H14N4O3 190.1065903 -2.4034 1.35 -3.954 7 6 145.45 6 0 13 1 InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3?,4-/m0/s1 OPCBKDJCJYBGTQ-BKLSDQPFSA-N OC(C[C@@H](C(=O)O)N)CNC(=N)N NPC119010 n.a. ZINC000085873231 C16H26O5 298.1780239 1.0793 2.67 1.438 5 2 75.99 8 1 21 0 InChI=1S/C16H26O5/c1-11(2)14(21-19)9-10-16(3,18)13-7-5-12(6-8-13)15(17)20-4/h5,13-14,18-19H,1,6-10H2,2-4H3/t13-,14-,16+/m0/s1 MFNFQWNYANZKCQ-OFQRWUPVSA-N OO[C@H](C(=C)C)CC[C@]([C@@H]1CCC(=CC1)C(=O)OC)(O)C NPC119015 n.a. 102004922 C22H33NO2 343.2511293 -1.3066 3.55 2.241 3 2 43.7 1 4 25 0 InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17?,18-,19-,20+,21?,22+/m1/s1 OVXLNQAYPUEDSI-RQRZGUFWSA-N CCN1C[C@]2(C)CCC[C@]34[C@H]1C(C[C@H]23)C12C4[C@@H](O)C(CC1)C(=C)[C@H]2O NPC119016 n.a. [(5S)-9-methoxy-4,5-dimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-3-yl]methyl acetate 14707240 UNPD12552 C18H22O4 302.1518092 0.5299 3 3.775 2 0 48.67 4 3 22 0 InChI=1S/C18H22O4/c1-10-6-5-7-14-15(10)11(2)16-13(8-21-12(3)19)9-22-18(16)17(14)20-4/h9-10H,5-8H2,1-4H3/t10-/m0/s1 IKIOVOXAYFQUKT-JTQLQIEISA-N COc1c2CCC[C@@H](c2c(c2c1occ2COC(=O)C)C)C NPC119039 n.a. UNPD65458 C15H18O3 246.1255944 1.9051 2.78 3.801 3 0 35.53 4 2 18 0 InChI=1S/C15H18O3/c1-4-6-15(7-5-11(2)3)9-13-12(8-14(15)16)17-10-18-13/h4-5,8-9H,1,6-7,10H2,2-3H3/t15-/m1/s1 ZZQLYNHTKZCGJL-OAHLLOKOSA-N C=CC[C@@]1(CC=C(C)C)C=C2OCOC2=CC1=O NPC119048 n.a. 2-methylbutyl 2-methylpropanoate 97883 C9H18O2 158.1306798 0.5515 2.23 2.434 2 0 26.3 5 0 11 0 InChI=1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3 DUAXUBMIVRZGCO-UHFFFAOYSA-N CCC(COC(=O)C(C)C)C NPC119049 n.a. (E)-pent-2-en-1-ol 5364920 UNPD38336 C5H10O 86.07316494 -0.2176 1.9 1.104 1 1 20.23 2 0 6 0 InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3+ BTSIZIIPFNVMHF-ONEGZZNKSA-N CC/C=C/CO NPC11905 n.a. hexyl pentanoate 70694 C11H22O2 186.1619799 -1.6701 2.45 4.12 2 0 26.3 9 0 13 0 InChI=1S/C11H22O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h3-10H2,1-2H3 YERFHJZYNMRVLO-UHFFFAOYSA-N CCCCCCOC(=O)CCCC NPC119056 n.a. UNPD31036 C31H28O7 512.1835032 -0.9765 4.1 6.084 1 4 116.45 5 5 38 1 InChI=1S/C31H28O7/c1-16-22(37-3)14-20(32)25(28(16)34)24(19-12-8-5-9-13-19)27-30(36)17(2)29(35)26-21(33)15-23(38-31(26)27)18-10-6-4-7-11-18/h4-14,23-24,32,34-36H,15H2,1-3H3/t23-,24-/m0/s1 KYRONYOKKZDLAV-ZEQRLZLVSA-N COc1cc(O)c(c(c1C)O)[C@@H](c1c(O)c(C)c(c2c1O[C@@H](CC2=O)c1ccccc1)O)c1ccccc1 NPC119090 n.a. (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid 1549091 ZINC000006004394 C11H12O5 224.0684735 -0.4426 2.12 0.787 2 2 75.99 4 1 16 0 InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3- PCMORTLOPMLEFB-ARJAWSKDSA-N COc1cc(/C=C\C(=O)O)cc(c1O)OC NPC119092 n.a. ZINC000002556383 C15H12O6 288.0633881 -2.2747 2.45 0.792 1 4 107.22 1 3 21 0 InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2/t11-/m1/s1 NPLTVGMLNDMOQE-LLVKDONJSA-N Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(c(c2O)O)O NPC119107 n.a. (2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one 54676536 C6H8O6 176.032088 -1.7593 1.46 -0.178 6 4 107.22 2 1 12 0 InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2?,5-/m1/s1 CIWBSHSKHKDKBQ-DOAHDZERSA-N OCC([C@H]1OC(=O)C(=C1O)O)O NPC11911 n.a. UNPD49786 C17H25NO 259.1936144 1.5284 3.11 5.455 2 1 32.59 8 0 19 1 InChI=1S/C17H25NO/c1-4-6-7-8-9-10-11-12-13-14-17(19)18-15-16(3)5-2/h13-14,16H,5,9-12,15H2,1-3H3,(H,18,19)/b14-13+/t16-/m0/s1 HTEAEKZTQDWCBO-VUSFMPOISA-N CC[C@@H](CN=C(/C=C/CCCCC#CC#CC)O)C NPC119149 n.a. 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 44259428 15177 C27H30O17 626.1482995 -6.5993 2.56 -1.722 11 11 285.75 6 5 44 2 InChI=1S/C27H30O17/c1-7-16(32)20(36)22(38)26(41-7)40-6-14-18(34)21(37)23(39)27(43-14)44-25-19(35)15-10(29)4-9(28)5-13(15)42-24(25)8-2-11(30)17(33)12(31)3-8/h2-5,7,14,16,18,20-23,26-34,36-39H,6H2,1H3/t7?,14?,16-,18+,20-,21?,22?,23?,26+,27-/m0/s1 QCIILLDRJZPUDI-HSGFTUQLSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)c1cc(O)c(c(c1)O)O NPC119150 n.a. 119078055 UNPD124646 C17H27NO6 341.1838376 -2.7539 2.56 -1.219 7 3 99.46 3 3 24 0 InChI=1S/C17H27NO6/c1-4-18-15(22)13-11-9-24-17(23-3,14(11)21)12(20)7-5-6-8-16(13,18)10(2)19/h10,12,14,19-21H,4-9H2,1-3H3/b13-11-/t10-,12-,14-,16-,17-/m0/s1 HZAGKVVIDYIRRV-OKHKXKQTSA-N CCN1C(=O)/C/2=C/3\CO[C@@]([C@H]3O)(OC)[C@H](CCCC[C@@]12[C@@H](O)C)O NPC119158 n.a. UNPD3325 C17H15NO4 297.100108 -1.4142 2.78 0.791 3 2 79.65 1 4 22 0 InChI=1S/C17H15NO4/c1-22-11-8-9-4-7-18-14-12(9)13(15(11)20)17(16(14)21)5-2-10(19)3-6-17/h2,4-5,7-8,10,19-20H,3,6H2,1H3/t10-,17+/m0/s1 LMAOXCUNCMIBNG-DYZYQPBXSA-N COc1cc2ccnc3c2c(c1O)[C@@]1(CC[C@H](C=C1)O)C3=O NPC119167 n.a. 1,8-dimethyl-4-propan-2-ylidenespiro[4.5]dec-8-ene 524815 C15H24 204.1878008 2.8024 3.11 5.359 0 0 0 0 2 15 1 InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13H,5-6,8-10H2,1-4H3 HMKLOOMRRZKSNM-UHFFFAOYSA-N CC1=CCC2(CC1)C(C)CCC2=C(C)C NPC11917 n.a. UNPD42440 C20H26O6 362.1729386 -1.2322 3 2.772 4 4 115.06 2 3 26 0 InChI=1S/C20H26O6/c1-9(2)10-8-11-12(15(23)13(10)21)20(18(25)26)7-5-6-19(3,4)17(20)16(24)14(11)22/h8-9,14,17,21-23H,5-7H2,1-4H3,(H,25,26)/t14-,17+,20+/m1/s1 WDPAWIPMFRGQCE-LIVBEALHSA-N O=C1[C@H](O)c2cc(C(C)C)c(c(c2[C@@]2([C@@H]1C(C)(C)CCC2)C(=O)O)O)O NPC119173 n.a. (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol 5373729 C13H22O 194.1670653 1.478 2.78 3.818 1 1 20.23 2 1 14 0 InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11,14H,5-6,9H2,1-4H3/b8-7+ CNOPDZWOYFOHGN-BQYQJAHWSA-N CC(/C=C/C1=C(C)CCCC1(C)C)O NPC119182 n.a. 46891354 UNPD139710 C23H29NO 335.2249145 1.596 3.77 5.45 2 0 22 0 5 25 1 InChI=1S/C23H29NO/c1-21(2)18-9-12-23(4)19(22(18,3)11-10-20(21)25)14-16-13-15-7-5-6-8-17(15)24(16)23/h5-8,13,18-19H,9-12,14H2,1-4H3/t18-,19+,22-,23+/m0/s1 NEPLKJAINOWIJL-JFSTXAPLSA-N O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2Cc2n1c1c(c2)cccc1)C)C NPC119190 n.a. UNPD95543 C20H28O 284.2140155 1.2362 3.55 8.101 1 0 17.07 1 3 21 1 InChI=1S/C20H28O/c1-13(2)14-7-8-16-15(11-14)17(21)12-18-19(3,4)9-6-10-20(16,18)5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20+/m1/s1 ISHVJVXYPLFKAL-QUCCMNQESA-N O=C1C[C@@H]2C(C)(C)CCC[C@]2(c2c1cc(cc2)C(C)C)C NPC119218 n.a. 3-(5,8-dihydroxy-2-oxochromen-7-yl)-4-hydroxy-5-methylchromen-2-one 54714258 ZINC000014814624 C19H12O7 352.0583027 -0.3906 2.78 2.682 3 3 113.29 1 4 26 0 InChI=1S/C19H12O7/c1-8-3-2-4-12-14(8)17(23)15(19(24)25-12)10-7-11(20)9-5-6-13(21)26-18(9)16(10)22/h2-7,20,22-23H,1H3 HYSXPHSQRZJJCF-UHFFFAOYSA-N O=c1ccc2c(o1)c(O)c(cc2O)c1c(=O)oc2c(c1O)c(C)ccc2 NPC11922 n.a. (1R,3R,5R)-4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol 42626427 ZINC000013533636 C10H16O 152.1201151 0.457 2.45 2.192 1 1 20.23 1 2 11 0 InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9+,10+/m0/s1 MDFQXBNVOAKNAY-IVZWLZJFSA-N CC([C@@]12C[C@H]2C(=C)[C@@H](C1)O)C NPC119236 n.a. UNPD207190 C34H44O19 756.2476792 -5.7065 3.11 -1.11 15 11 304.21 14 5 53 3 InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22-,24-,25+,26+,27-,28-,29-,30+,31-,32-,33-,34-/m1/s1 JMBINOWGIHWPJI-CGZHXQGNSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O NPC11924 n.a. UNPD113403 C26H36O3 396.266445 0.8555 3.99 7.219 1 1 46.53 1 5 29 1 InChI=1S/C26H36O3/c1-23(16-27)10-5-11-24(2)20(23)8-12-25(3)21(24)9-13-26(4)22(25)15-17-14-18(28)6-7-19(17)29-26/h6-7,14,16,20-22,28H,5,8-13,15H2,1-4H3/t20-,21+,22+,23-,24+,25-,26+/m1/s1 KIBWCMOCIQTVKZ-SFMMMLIKSA-N O=C[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@H]2CC[C@]2([C@H]1Cc1cc(O)ccc1O2)C)C)C NPC119250 n.a. UNPD35575 C63H106O35 1422.651465 -11.6734 4.54 -4.808 35 22 565.05 22 11 98 3 InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)5-10-63(85)22(2)36-29(98-63)13-26-24-12-28(70)27-11-23(6-8-61(27,3)25(24)7-9-62(26,36)4)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3/t21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56-,57+,58+,59+,60+,61-,62+,63-/m1/s1 QYITWZRZMMUYMO-ZQSCFIHPSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)[C@H](O)C[C@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@](O2)(O)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC119267 n.a. deca-2,4-dienal 16899 UNPD220244 C10H16O 152.1201151 0.0794 2.45 3.682 1 0 17.07 6 0 11 0 InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h6-10H,2-5H2,1H3 JZQKTMZYLHNFPL-UHFFFAOYSA-N CCCCCC=CC=CC=O NPC11927 n.a. (2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one 135017 UNPD39083 C15H20O3 248.1412445 1.1068 2.78 2.162 3 2 57.53 3 2 18 0 InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1 BDZJLPDYMKPKGC-HNNXBMFYSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@](C2)(C)CO NPC119277 n.a. (9S)-3,5,5,9-tetramethyl-6,7,8,9-tetrahydrobenzo[7]annulene 11458355 UNPD179124 C15H22 202.1721507 1.7196 3.11 8.02 0 0 0 0 2 15 1 InChI=1S/C15H22/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7-8,10,12H,5-6,9H2,1-4H3/t12-/m0/s1 RIHWULAZACSXEV-LBPRGKRZSA-N Cc1ccc2c(c1)C(C)(C)CCC[C@@H]2C NPC119279 n.a. [(5aS,9aS)-6,6,9a-trimethyl-3-oxo-5a,7,8,9-tetrahydro-1H-benzo[e][2]benzofuran-5-yl] acetate 16109830 UNPD190575 C17H22O4 290.1518092 0.9586 2.89 3.253 4 0 52.6 2 3 21 0 InChI=1S/C17H22O4/c1-10(18)21-13-8-11-12(9-20-15(11)19)17(4)7-5-6-16(2,3)14(13)17/h8,14H,5-7,9H2,1-4H3/t14-,17+/m0/s1 GCPSLSJKABRHPU-WMLDXEAASA-N CC(=O)OC1=CC2=C([C@@]3([C@@H]1C(C)(C)CCC3)C)COC2=O NPC119288 n.a. (3E)-3-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-hydroxyethylidene]oxolan-2-one 44575279 28040 C20H30O5 350.2093241 -0.1349 3.11 2.069 5 3 86.99 3 3 25 0 InChI=1S/C20H30O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h10,14-17,21-23H,1,4-9,11H2,2-3H3/b13-10+/t14?,15-,16+,17-,19+,20-/m0/s1 IYCXNKJHPOTXFR-RMFBYYHKSA-N OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C(/C=C/1\CCOC1=O)O)C NPC119289 n.a. UNPD188556 C24H44O4 396.3239599 1.1832 3.66 4.741 4 4 80.92 11 1 28 1 InChI=1S/C24H44O4/c1-7-19(25)21(27)16-24(6,28)15-8-10-17(2)12-13-20(26)22-18(3)11-9-14-23(22,4)5/h9,11-12,18-22,25-28H,7-8,10,13-16H2,1-6H3/b17-12+/t18-,19-,20-,21-,22-,24+/m0/s1 LAWYTMOLUTUILN-UQJOBEJESA-N CC[C@@H]([C@H](C[C@@](CCC/C(=C/C[C@@H]([C@@H]1[C@@H](C)C=CCC1(C)C)O)/C)(O)C)O)O NPC119307 n.a. 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one 5471129 C33H40O15 676.2367206 -3.3928 3.44 1.764 11 8 234.29 9 5 48 2 InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3 TZJALUIVHRYQQB-UHFFFAOYSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(OC3OC(CO)C(C(C3O)O)O)cc(c2c(=O)c1OC1OC(C)C(C(C1O)O)O)O NPC119325 n.a. 14992069 ZINC000014692430 C30H34O8 522.225368 0.12 3.88 5.347 2 1 92.68 8 4 38 1 InChI=1S/C30H34O8/c1-17-13-19-14-21(33-3)26(36-6)28(38-29(31)18-11-9-8-10-12-18)23(19)24-20(16-30(17,2)32)15-22(34-4)25(35-5)27(24)37-7/h8-12,14-15,17,32H,13,16H2,1-7H3/t17-,30-/m0/s1 AZQOQICAWOAGEN-ZOKDDAQRSA-N COc1c(OC)cc2c(c1OC(=O)c1ccccc1)c1c(cc(c(c1OC)OC)OC)C[C@]([C@H](C2)C)(C)O NPC119328 n.a. (2R,3R,4S,5S,6R)-2-[[(1S,2R,4aS,5S,8aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 21592244 ZINC000095910508 C21H36O8 416.2410181 -2.195 2.89 -0.026 8 6 139.84 4 3 29 1 InChI=1S/C21H36O8/c1-10-5-6-13(23)21(4)8-7-11(20(2,3)27)18(14(10)21)29-19-17(26)16(25)15(24)12(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,21-/m1/s1 KQYUGTYAOSWTGY-SNMGCPMDSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2C(=C)CC[C@@H]3O)C)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC119333 n.a. UNPD91184 C42H52O21 892.3001087 -3.8708 3.77 0.663 17 8 305.35 15 6 63 3 InChI=1S/C42H52O21/c1-16(2)7-12-22-25(59-41-31(51)30(50)28(48)26(14-43)60-41)13-23(46)27-29(49)38(35(61-36(22)27)20-8-10-21(54-6)11-9-20)63-42-33(53)39(34(17(3)56-42)57-18(4)44)62-40-32(52)37(58-19(5)45)24(47)15-55-40/h7-11,13,17,24,26,28,30-34,37,39-43,46-48,50-53H,12,14-15H2,1-6H3/t17-,24+,26+,28+,30-,31+,32+,33+,34-,37-,39-,40-,41+,42-/m0/s1 NKJJMKATLZNGPP-WDMHTFTOSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)OC(=O)C)O)OC(=O)C)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC119336 n.a. methyl 3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 21579142 ZINC000095913699 14727 C16H22O10 374.1212969 -2.2996 2.12 -0.605 7 4 144.14 7 2 26 0 InChI=1S/C16H22O10/c1-22-8-4-7(15(21)24-3)5-9(23-2)14(8)26-16-13(20)12(19)11(18)10(6-17)25-16/h4-5,10-13,16-20H,6H2,1-3H3/t10-,11-,12+,13-,16+/m1/s1 APHZSLWUGSUBKQ-VBTGVMJWSA-N OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC119343 n.a. UNPD114875 C10H18O3 186.1255944 -0.3436 2.23 0.433 3 2 49.69 1 0 13 0 InChI=1S/C10H18O3/c1-9-4-3-7(5-8(9)12)10(2,6-11)13-9/h7-8,11-12H,3-6H2,1-2H3/t7-,8+,9+,10+/m0/s1 YBBFHZOLGNSKEP-SGIHWFKDSA-N OC[C@@]1(C)O[C@]2(C)CC[C@H]1C[C@H]2O NPC119376 n.a. 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole 101690800 ZINC000095913604 14258 C21H22O6 370.1416384 -0.6373 3.11 3.602 2 0 55.38 5 5 27 0 InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3/t15-,16+,21-/m0/s1 UUUXPUGZNDRYSV-MRUHUIDDSA-N CO[C@H]1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC119381 n.a. methyl (9E,12Z)-octadeca-9,12-dienoate 5462988 UNPD98516 C19H34O2 294.2558803 -0.6975 3.33 8.186 2 0 26.3 15 0 21 2 InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10+ WTTJVINHCBCLGX-QEFCTBRHSA-N CCCCC/C=C\C/C=C/CCCCCCCC(=O)OC NPC119386 n.a. UNPD122991 C30H46O4 470.33961 2.238 4.32 8.733 4 2 74.6 3 5 34 1 InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19-,20+,21+,22+,23+,24+,27+,28+,29-,30-/m0/s1 SLWJVQQNDGLXTK-IGWAAPOJSA-N O=C[C@@H]1[C@@H](O)C([C@@H]2[C@@]1(C)[C@@H]1CC[C@@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)(C)C NPC11940 n.a. (6aR)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-9-ol 6543699 MOL004220 C20H23NO4 341.1627082 -0.221 3.11 1.718 1 1 51.16 3 4 25 0 InChI=1S/C20H23NO4/c1-21-6-5-11-9-17(24-3)20(25-4)19-13-10-16(23-2)15(22)8-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m1/s1 ZFLRVRLYWHNAEC-CQSZACIVSA-N COc1c(OC)cc2c3c1c1cc(OC)c(cc1C[C@H]3N(CC2)C)O NPC119405 n.a. [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate 101243377 UNPD55724 C43H48O23 934.2742879 -6.824 3.66 -0.904 16 14 353.9 14 7 66 3 InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 BXEZTCOKOLHMKY-PJUZUSDESA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO[C@@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)OC(=O)C=Cc4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(O)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC119434 n.a. (4aR,6aR,6aS,6bR,8aR,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3-oxo-4,5,6,6a,7,8,8a,10,11,12-decahydro-1H-picene-4a-carboxylic acid 16112782 ZINC000035261409 C30H44O4 468.3239599 2.3811 4.32 6.314 4 2 74.6 1 5 34 1 InChI=1S/C30H44O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8-9,20-22,31H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,27-,28+,29+,30+/m0/s1 AWCDPINIVCMMLX-OQYGYVHTSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=CC2=C3CC(C)(C)C(=O)C[C@@]3(CC[C@@]12C)C(=O)O)C)C NPC119441 n.a. 3-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 11136385 UNPD159835 C33H40O19 740.2163791 -6.7883 3 -1.538 15 11 304.21 9 6 52 2 InChI=1S/C33H40O19/c1-11-21(37)25(41)28(44)31(47-11)52-30-27(43)24(40)19(9-35)51-33(30)48-13-4-2-12(3-5-13)15-10-46-17-7-14(6-16(36)20(17)22(15)38)49-32-29(45)26(42)23(39)18(8-34)50-32/h2-7,10-11,18-19,21,23-37,39-45H,8-9H2,1H3/t11-,18+,19+,21-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32+,33+/m0/s1 JVBBENZXDKWSEC-UEUWZSTCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC119443 n.a. UNPD178557 C30H48O5 488.3501746 0.8164 4.21 7.537 5 4 97.99 2 5 35 1 InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21-,22+,23-,26-,27-,28+,29+,30-/m0/s1 RWNHLTKFBKYDOJ-VOQUHGCTSA-N OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C NPC119449 n.a. 102093833 ZINC000095912252 31279 C27H43NO3 429.3242942 -0.7555 3.99 4.604 4 3 61.72 0 6 31 0 InChI=1S/C27H43NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h5,15-16,18-24,28-30H,6-14H2,1-4H3/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-,26+,27-/m0/s1 NDRFXTSOOBKFGG-NFXUOIEBSA-N C[C@H]1CC[C@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H]([C@H]1O)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NPC11947 n.a. 5,5-dimethyl-4-[(1E)-3-methylbuta-1,3-dienyl]-1-oxaspiro[2.5]octane 5362888 C14H22O 206.1670653 2.0076 2.89 4.328 1 0 12.53 2 2 15 0 InChI=1S/C14H22O/c1-11(2)6-7-12-13(3,4)8-5-9-14(12)10-15-14/h6-7,12H,1,5,8-10H2,2-4H3/b7-6+ HQWBEAAZOBOEBO-VOTSOKGWSA-N CC(=C)/C=C/C1C(C)(C)CCCC21OC2 NPC119472 n.a. 5,7-dihydroxy-3-methylchromen-4-one 22978769 UNPD85332 C10H8O4 192.0422587 -0.9453 2.12 0.362 1 2 66.76 0 2 14 0 InChI=1S/C10H8O4/c1-5-4-14-8-3-6(11)2-7(12)9(8)10(5)13/h2-4,11-12H,1H3 AZTPTPPLNRTTGQ-UHFFFAOYSA-N Oc1cc(O)c2c(c1)occ(c2=O)C NPC119474 n.a. 1-methoxy-2,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol 44257470 C26H30O5 422.2093241 2.1293 3.77 4.291 0 2 68.15 5 4 31 0 InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3 WIEKYGJSRGBBTQ-UHFFFAOYSA-N COc1c2c(OCC3C2Oc2c3cc(c(c2)O)CC=C(C)C)cc(c1CC=C(C)C)O NPC119485 n.a. 5316026 3947 C20H22O4 326.1518092 -0.7544 3.22 3.382 2 0 40.22 1 6 24 0 InChI=1S/C20H22O4/c1-21-14-5-6-20-18(24-20)8-13-4-2-3-12-7-16-17(23-11-22-16)9-15(12)19(13,20)10-14/h5-7,9,13-14,18H,2-4,8,10-11H2,1H3 FHKVPQGVMJYBPM-UHFFFAOYSA-N COC1C=CC23C4(C1)C(CCCc1c4cc4OCOc4c1)CC3O2 NPC119491 n.a. 91826818 ZINC000015262569 C30H32O8 520.209718 -0.0634 3.88 6.095 2 0 81.68 7 5 38 1 InChI=1S/C30H32O8/c1-16-12-19-13-22-27(37-15-36-22)28(34-5)23(19)24-20(14-21(32-3)26(33-4)29(24)35-6)25(17(16)2)38-30(31)18-10-8-7-9-11-18/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25+/m0/s1 XUGSROZUUURBSW-XOWTYJCDSA-N COc1cc2[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@H](C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 NPC119501 n.a. UNPD142466 C30H46O4 470.33961 1.776 4.32 6.36 4 2 74.6 1 5 34 1 InChI=1S/C30H46O4/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19,24(33)34)17-23(25)32/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21-,22+,27-,28+,29+,30+/m0/s1 YFBQOFTUFLWOHF-ZFPHZQRBSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C(=O)C1)C(=O)O)C)C NPC119502 n.a. (2S)-2-methylcyclopentan-1-one 6999932 UNPD168106 14268 C6H10O 98.07316494 0.0334 2.01 0.644 1 0 17.07 0 1 7 0 InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3/t5-/m0/s1 ZIXLDMFVRPABBX-YFKPBYRVSA-N O=C1CCC[C@@H]1C NPC119508 n.a. 5,7-dihydroxy-2-(2-hydroxyphenyl)-6-methoxychromen-4-one 5322076 ZINC000014756860 21759 C16H12O6 300.0633881 -1.9363 2.56 1.334 1 3 96.22 2 3 22 0 InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-4-2-3-5-9(8)17/h2-7,17,19-20H,1H3 VHNWVABJHPRFGC-UHFFFAOYSA-N COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1O NPC11952 n.a. UNPD125312 C21H26O5 358.1780239 -0.329 3.22 4.329 1 1 57.15 7 3 26 0 InChI=1S/C21H26O5/c1-13(9-15-5-7-17(23-3)19(10-15)24-4)14(2)21(22)16-6-8-18-20(11-16)26-12-25-18/h5-8,10-11,13-14,21-22H,9,12H2,1-4H3/t13-,14+,21-/m1/s1 NJZFDQRQCKAWQT-HKZYLEAXSA-N COc1cc(ccc1OC)C[C@H]([C@@H]([C@H](c1ccc2c(c1)OCO2)O)C)C NPC119535 n.a. UNPD146298 C37H66O7 622.4808545 -8.3702 4.76 9.577 7 3 105.45 25 3 44 2 InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30+,31-,32+,33+,34+,35-,36-/m1/s1 DAEFUOXKPZLQMM-JLWJZSOHSA-N CCCCCC[C@@H](CCC[C@@H]([C@@H]1CC[C@@H](O1)[C@H]1CC[C@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@H](OC1=O)C)O)O)O NPC119554 n.a. 3-ethenyl-3,4-dihydrodithiine 1-oxide 5315238 22493 C6H8OS2 160.0016569 0.9289 1.79 0.048 1 0 61.58 1 1 9 0 InChI=1S/C6H8OS2/c1-2-6-4-3-5-9(7)8-6/h2-3,5-6H,1,4H2 IWDPMNNWJRZOQX-UHFFFAOYSA-N C=CC1CC=CS(=O)S1 NPC119555 n.a. UNPD82074 C31H50O3 470.3759955 2.6005 4.54 9.728 3 1 46.53 3 5 34 1 InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21-,22+,23+,24-,25+,28-,29-,30-,31+/m1/s1 XNZIMRUZBOZIBC-QTGNGODKSA-N COC(=O)[C@@]12CC[C@@H]([C@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@@]([C@@H]1CC2)(C)CC[C@H](C3(C)C)O)C(=C)C NPC119564 n.a. (3R,3aR,3bR,4R,6aR)-4,6a-dihydroxy-3,3a,5,5-tetramethyl-3b,4,6,7-tetrahydro-3H-cyclopenta[a]pentalen-2-one 11021310 UNPD3923 C15H22O3 250.1568946 0.7351 2.78 0.363 3 2 57.53 0 3 18 0 InChI=1S/C15H22O3/c1-8-10(16)5-9-6-15(18)7-13(2,3)12(17)11(15)14(8,9)4/h5,8,11-12,17-18H,6-7H2,1-4H3/t8-,11-,12+,14+,15+/m0/s1 SWEMDFMQXLKKFA-CARMDJQYSA-N O=C1C=C2[C@]([C@H]1C)(C)[C@H]1[C@](C2)(O)CC([C@@H]1O)(C)C NPC119575 n.a. 2,3,6-trimethylbenzaldehyde 10236014 UNPD64682 27374 C10H12O 148.088815 1.7336 2.45 4.049 1 0 17.07 1 1 11 0 InChI=1S/C10H12O/c1-7-4-5-8(2)10(6-11)9(7)3/h4-6H,1-3H3 NHMDCMLCZRILTI-UHFFFAOYSA-N O=Cc1c(C)ccc(c1C)C NPC119578 n.a. UNPD111945 C55H92O23 1120.602939 -3.5629 4.98 3.227 23 13 363.13 18 8 78 3 InChI=1S/C55H92O23/c1-24(2)11-10-15-55(9,78-49-45(69)41(65)38(62)31(74-49)23-71-47-43(67)37(61)29(21-57)72-47)26-12-17-54(8)35(26)27(59)19-33-52(6)16-14-34(51(4,5)32(52)13-18-53(33,54)7)76-50-46(42(66)39(63)30(75-50)22-70-25(3)58)77-48-44(68)40(64)36(60)28(20-56)73-48/h11,26-50,56-57,59-69H,10,12-23H2,1-9H3/t26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39+,40-,41+,42+,43+,44-,45+,46-,47+,48-,49-,50+,52-,53-,54+,55+/m1/s1 YLMBQJRKOKVUCP-LQVOLHEWSA-N OC[C@H]1O[C@@H]([C@H]([C@H]1O)O)OC[C@@H]1O[C@H](O[C@]([C@@H]2CC[C@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@@]2(C)CC[C@H](C3(C)C)O[C@@H]2O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@H]2O[C@H]2O[C@@H](CO)[C@H]([C@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)C)[C@H]([C@H]([C@@H]1O)O)O NPC119620 n.a. [(Z)-2-(3,5-dihydroxyphenyl)ethenyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 5316820 ZINC000013340524 C17H14O6 314.0790382 -1.6244 2.67 2.415 2 4 107.22 5 2 23 0 InChI=1S/C17H14O6/c18-13-7-12(8-14(19)10-13)5-6-23-17(22)4-2-11-1-3-15(20)16(21)9-11/h1-10,18-21H/b4-2+,6-5- FOWPKLFOIDTRMY-YXPGJMBHSA-N O=C(/C=C/c1ccc(c(c1)O)O)O/C=C\c1cc(O)cc(c1)O NPC119621 n.a. UNPD169420 C15H22O4 266.1518092 1.6396 2.67 1.311 4 2 66.76 3 2 19 0 InChI=1S/C15H22O4/c1-8(2)10-5-6-15(4,18)12(10)7-11-9(3)13(16)19-14(11)17/h10,12-13,16,18H,1,5-7H2,2-4H3/t10-,12+,13+,15-/m1/s1 QJXNUAMCHIIBHU-GVUJHPQVSA-N CC(=C)[C@H]1CC[C@@]([C@H]1CC1=C(C)[C@H](OC1=O)O)(C)O NPC11965 n.a. [(2S,3S,5S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl] acetate 44259028 4216 C31H34O16 662.184685 -4.4205 3.11 1.1 12 6 237.2 9 5 47 2 InChI=1S/C31H34O16/c1-11-21(36)24(39)25(40)30(41-11)45-17-9-18(35)20-19(10-17)46-26(15-5-7-16(34)8-6-15)28(23(20)38)47-31-29(44-14(4)33)27(43-13(3)32)22(37)12(2)42-31/h5-12,21-22,24-25,27,29-31,34-37,39-40H,1-4H3/t11?,12?,21-,22-,24?,25-,27?,29-,30-,31-/m0/s1 FRCCTBPYYAMKIB-PVVPWINYSA-N CC(=O)O[C@@H]1[C@@H](OC([C@@H](C1OC(=O)C)O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)c1ccc(cc1)O NPC119681 n.a. UNPD112647 C20H19NO5 353.1263227 -0.433 3 2.945 2 1 60.39 2 5 26 0 InChI=1S/C20H19NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9,20,22H,5-6,10H2,1-2H3/t20-/m0/s1 ZRBGFWOXAQPDTH-FQEVSTJZSA-N COc1c(OC)ccc2c1[C@H](O)N1C(=C2)c2cc3OCOc3cc2CC1 NPC1197 n.a. UNPD4804 C20H24O6 360.1572885 2.7312 3 1.449 6 0 71.06 4 3 26 0 InChI=1S/C20H24O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h8-9,14-17H,1,5,7H2,2-4,6H3/b11-8-/t14-,15+,16-,17-,20+/m0/s1 CSIBMGLPBAXXSG-IYIYZYDNSA-N CO[C@@]12/C=C(/C)\C[C@@H]([C@@H]3[C@@H]([C@@H](O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C NPC11971 n.a. (E,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)pent-4-ene-1,2-diol 70698191 ZINC000014696123 C18H20O5 316.1310737 -1.4983 2.89 2.225 2 4 90.15 6 2 23 0 InChI=1S/C18H20O5/c1-23-18-10-13(5-9-16(18)21)15(17(22)11-19)8-4-12-2-6-14(20)7-3-12/h2-10,15,17,19-22H,11H2,1H3/b8-4+/t15-,17+/m0/s1 JRWXFOFDIRHTQG-GRNKITJOSA-N OC[C@H]([C@H](c1ccc(c(c1)OC)O)/C=C/c1ccc(cc1)O)O NPC119724 n.a. 4,9-dihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one 3084009 ZINC000014778667 19380 C16H10O6 298.047738 -1.2176 2.56 1.508 1 2 89.13 1 4 22 0 InChI=1S/C16H10O6/c1-20-10-5-4-9-14-12(16(19)22-15(9)13(10)18)8-3-2-7(17)6-11(8)21-14/h2-6,17-18H,1H3 YLRNDYZYIUVEDH-UHFFFAOYSA-N COc1ccc2c(c1O)oc(=O)c1c2oc2c1ccc(c2)O NPC119725 n.a. UNPD14916 C26H28O4 404.1987594 2.1209 3.88 7.454 1 1 55.76 7 3 30 1 InChI=1S/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-23(29-4)17-22(28)24(25(20)30-26)21(27)13-12-19-10-6-5-7-11-19/h5-7,9-14,16-17,28H,8,15H2,1-4H3/b13-12+/t26-/m1/s1 CTWSWRSNFKNYMF-WUZNFDRSSA-N COc1cc(O)c(c2c1C=C[C@@](O2)(C)CCC=C(C)C)C(=O)/C=C/c1ccccc1 NPC119743 n.a. 101936049 ZINC000095099457 C30H44O3 452.3290453 3.1656 4.43 9.121 3 1 54.37 3 5 33 1 InChI=1S/C30H44O3/c1-18(2)20-10-13-30(25(32)33)15-14-27(5)21(24(20)30)8-9-23-28(27,6)12-11-22-26(3,4)16-19(17-31)29(22,23)7/h16-17,20-24H,1,8-15H2,2-7H3,(H,32,33)/t20-,21+,22-,23-,24+,27+,28+,29-,30-/m0/s1 GUPQNHIGLNUBOG-XWZLEBTESA-N O=CC1=CC([C@H]2[C@@]1(C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@]1([C@@H]3[C@@H](CC1)C(=C)C)C(=O)O)(C)C NPC119753 n.a. UNPD113126 C20H34O4 338.2457096 0.0443 3.22 4.545 4 3 77.76 6 2 24 0 InChI=1S/C20H34O4/c1-13(10-12-21)5-7-15-14(2)6-8-16-19(15,3)11-9-17(22)20(16,4)18(23)24/h13,15-17,21-22H,2,5-12H2,1,3-4H3,(H,23,24)/t13-,15-,16+,17+,19+,20+/m0/s1 XQHSNLWCJZCSBW-ANWDPNSXSA-N OCC[C@H](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@H]([C@]2(C)C(=O)O)O)C NPC11977 n.a. UNPD227443 C39H44O8 640.3036184 0.8823 4.87 9.406 8 0 113.04 10 5 47 1 InChI=1S/C39H44O8/c1-22-18-30-31(38(30,6)7)20-33(46-37(44)28-16-12-9-13-17-28)24(3)35(45-25(4)40)34-29(19-32(42)27-14-10-8-11-15-27)23(2)21-39(34,36(22)43)47-26(5)41/h8-18,23,29-31,33-35H,3,19-21H2,1-2,4-7H3/b22-18+/t23-,29-,30-,31-,33+,34+,35-,39+/m0/s1 VBGBQNWVGHQTSW-HNVQZHRISA-N CC(=O)O[C@H]1C(=C)[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](C2(C)C)/C=C(/C(=O)[C@@]2([C@@H]1[C@@H](CC(=O)c1ccccc1)[C@H](C2)C)OC(=O)C)\C NPC119775 n.a. UNPD191336 C27H28O14 576.1479056 -2.8843 2.89 0.188 9 4 204.58 10 4 41 0 InChI=1S/C27H28O14/c1-11(28)36-10-21-25(37-12(2)29)23(35)26(38-13(3)30)27(41-21)40-19-7-5-15-17(32)9-20(39-24(15)22(19)34)14-4-6-16(31)18(33)8-14/h4-8,20-21,23,25-27,31,33-35H,9-10H2,1-3H3/t20-,21+,23-,25+,26+,27+/m0/s1 XZJFDPWKIXOQLU-YGYABACQSA-N CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)O)OC(=O)C NPC11978 n.a. UNPD127019 C40H56O4 600.4178603 6.9478 5.42 6.456 4 2 58.92 8 4 44 1 InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33+,34+,39+,40+/m0/s1 YLUSVJDFTAATNS-NXPBQRLPSA-N O[C@@H]1C[C@@]2(C)O[C@H](C=C2C(C1)(C)C)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C)\C)/C)/C NPC119786 n.a. 4,5-dibromo-1H-pyrrole-2-carbonitrile 324098 UNPD91667 C5H2Br2N2 247.8584723 1.2483 1.57 1.811 2 1 39.58 0 1 9 0 InChI=1S/C5H2Br2N2/c6-4-1-3(2-8)9-5(4)7/h1,9H VNVJCGBSMPWVIT-UHFFFAOYSA-N N#Cc1[nH]c(c(c1)Br)Br NPC119788 n.a. 6325070 ZINC000103551327 5324 C31H38O9 554.2515828 0.3473 3.88 4.274 9 1 128.73 7 5 40 0 InChI=1S/C31H38O9/c1-15-13-31-27(38-19(5)33)16(2)14-30(31,40-31)26(35)17(3)24(37-18(4)32)21-22(29(21,6)7)25(23(15)34)39-28(36)20-11-9-8-10-12-20/h8-13,16-17,21-25,27,34H,14H2,1-7H3/b15-13+/t16-,17+,21-,22+,23+,24+,25-,27-,30-,31-/m0/s1 YFWGIVSXYIAUNL-UAPYRLHVSA-N CC(=O)O[C@@H]1[C@@H](C)C(=O)[C@]23C[C@@H]([C@@H]([C@@]3(O2)/C=C(/[C@H]([C@H]([C@H]2[C@@H]1C2(C)C)OC(=O)c1ccccc1)O)\C)OC(=O)C)C NPC119792 n.a. 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 23815364 ZINC000095786149 C33H40O19 740.2163791 -6.9256 3 -1.917 15 11 304.21 8 6 52 2 InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1 UYVBMGULWGRDQT-KABOUGNXSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O NPC119795 n.a. 337601 9885 C14H8N2O2 236.0585775 -1.0548 2.56 0.934 4 1 51.1 0 4 18 0 InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,15H IZNXKZBIIFOWPU-UHFFFAOYSA-N O=c1cccc2c1c1cc[nH]c3c1n2c(=O)cc3 NPC11980 n.a. 7-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5,8-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 42607509 9542 C30H18O10 538.0899968 -3.4628 3.66 3.189 2 5 162.98 4 6 40 0 InChI=1S/C30H18O10/c31-16-5-1-14(2-6-16)24-12-21(35)28-22(36)13-26(29(37)30(28)40-24)38-18-7-3-15(4-8-18)23-11-20(34)27-19(33)9-17(32)10-25(27)39-23/h1-13,31-33,36-37H DFAXUEHGJFANJA-UHFFFAOYSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)c(O)c(cc2O)Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O NPC119802 n.a. 24179625 UNPD164815 C26H32O8 472.209718 1.709 3.44 2.222 8 0 105.2 2 5 34 0 InChI=1S/C26H32O8/c1-12-14-10-17(27)34-23(3,4)15(14)8-9-25(6)16(12)11-24(5)18-20(33-21(24)29)32-13(2)19(28)26(18,25)22(30)31-7/h8,13,16,18,20H,9-11H2,1-7H3/t13-,16-,18+,20+,24+,25-,26-/m0/s1 XNTNCSKBTFROEZ-YAVZHVFSSA-N COC(=O)[C@@]12C(=O)[C@H](C)O[C@H]3[C@@H]1[C@@](C)(C[C@@H]1[C@]2(C)CC=C2C(=C1C)CC(=O)OC2(C)C)C(=O)O3 NPC119803 n.a. 21573746 ZINC000085542529 C29H45NO8 535.3145174 -3.9065 3.66 1.527 9 5 139.92 2 7 38 0 InChI=1S/C29H45NO8/c1-14-5-8-20-26(4,34)22-16(13-30(20)12-14)17-11-27-19(28(17,35)24(33)23(22)32)7-6-18-25(27,3)10-9-21(37-15(2)31)29(18,36)38-27/h14,16-24,32-36H,5-13H2,1-4H3/t14-,16-,17-,18-,19+,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-/m0/s1 IGDRXLIXNAWBBF-JRLIYKMQSA-N C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2CC[C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)OC(=O)C)O)O NPC119806 n.a. (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one 16061189 UNPD111022 6559 C40H54O3 582.4072956 8.0567 5.53 10.13 3 2 57.53 10 2 43 1 InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1 YECXHLPYMXGEBI-ZNQVSPAOSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C NPC119807 n.a. trimethylsilyl tetradecanoate 519592 C17H36O2Si 300.2484569 -1.0188 3 8.369 2 0 26.3 14 0 20 2 InChI=1S/C17H36O2Si/c1-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-20(2,3)4/h5-16H2,1-4H3 ZRVCKPDUOGAPSZ-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)O[Si](C)(C)C NPC119817 n.a. (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid 70680285 UNPD49966 C12H20O12 356.0954761 -4.1581 1.46 -3.077 12 8 206.6 4 2 24 2 InChI=1S/C12H20O12/c13-3-2(23-11(21)7(17)4(3)14)1-22-12-8(18)5(15)6(16)9(24-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)/t2-,3+,4+,5+,6+,7-,8-,9+,11-,12-/m1/s1 YOOPHLDCWPOWDX-QCICJENWSA-N O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O NPC119823 n.a. 2-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-2-ene-4,9-dione 3662 C35H52O4 536.3865601 6.4473 4.87 9.021 4 1 71.44 11 2 39 2 InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3 KGSZHKRKHXOAMG-UHFFFAOYSA-N CC(=CCCC1(C)C(CC=C(C)C)CC2(C(=O)C1(C(=O)C(C)C)C(=O)C(=C2O)CC=C(C)C)CC=C(C)C)C NPC119829 n.a. [2-hydroxy-3-[(9E,12E,15E)-octadeca-9,12,15-trienoyl]oxypropyl] (9E,12E,15E)-octadeca-9,12,15-trienoate 5317748 8814 C39H64O5 612.4753751 -0.3859 5.2 14.836 5 1 72.83 32 0 44 2 InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40H,3-4,9-10,15-16,21-36H2,1-2H3/b7-5+,8-6+,13-11+,14-12+,19-17+,20-18+ NSOPGAYUGBZWHL-NWUVBWGCSA-N CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C/C=C/C/C=C/CC)O NPC119831 n.a. UNPD144118 C39H64O15 772.4245213 -3.9488 4.1 1.546 15 9 237.45 6 8 54 2 InChI=1S/C39H64O15/c1-16-7-8-39(49-15-16)17(2)28-24(54-39)10-21-19-6-5-18-9-23(22(42)12-37(18,3)20(19)11-27(43)38(21,28)4)50-36-34(32(47)30(45)26(14-41)52-36)53-35-33(48)31(46)29(44)25(13-40)51-35/h16-36,40-48H,5-15H2,1-4H3/t16-,17+,18-,19+,20+,21+,22+,23-,24+,25-,26-,27-,28+,29-,30+,31+,32+,33-,34-,35+,36-,37+,38-,39-/m1/s1 ZQBVOZVNQXZYOU-OCGSJHLWSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H]3CC[C@H]4[C@@H]([C@]3(C[C@@H]2O)C)C[C@H]([C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC119837 n.a. methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 6325021 ZINC000038321681 C17H24O11 404.1318616 -3.4943 2.12 -2.829 11 6 175.37 6 3 28 2 InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 WSGPLSDARZNMCW-FCVLBCLDSA-N OCC1=C[C@@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O NPC119843 n.a. (1S,4S)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene 6428453 C15H24 204.1878008 2.251 3.11 6.239 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14?/m0/s1 RNDFUOKDULDZPR-RFHHWMCGSA-N C=C1CCC2C(=C1)[C@@H](CC[C@@H]2C)C(C)C NPC119853 n.a. (3R)-3-(4-hydroxy-2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-6-ol 46210587 UNPD164339 C16H16O5 288.0997736 -1.201 2.67 1.524 0 2 68.15 3 3 21 0 InChI=1S/C16H16O5/c1-19-14-7-13(18)16(20-2)6-11(14)12-8-21-15-5-9(17)3-4-10(12)15/h3-7,12,17-18H,8H2,1-2H3/t12-/m1/s1 UVEJZNPFUVMWRY-GFCCVEGCSA-N COc1cc(O)c(cc1[C@@H]1COc2c1ccc(c2)O)OC NPC119866 n.a. [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 72193639 UNPD20759 C30H26O14 611.1400805 -4.196 3.22 1.807 9 9 226.83 7 5 44 1 InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/p+1/t23-,26-,27+,28-,30-/m1/s1 DHTPVCYNNWQRMN-LHRGPQAGSA-O Oc1ccc(cc1)C=CC(=[O+]C[C@H]1O[C@@H](Oc2cc3c(oc2c2cc(O)c(c(c2)O)O)cc(cc3=O)O)[C@@H]([C@H]([C@@H]1O)O)O)O NPC119871 n.a. UNPD55319 C25H34O6 430.2355388 2.0424 3.55 4.323 6 0 78.9 6 3 31 0 InChI=1S/C25H34O6/c1-15(2)12-20(26)30-11-9-19-24(6)10-8-18(23(4,5)29-7)17(14-24)21(27)25(19)13-16(3)31-22(25)28/h9,11-13,17-19H,8,10,14H2,1-7H3/b11-9+/t17-,18-,19+,24+,25+/m0/s1 IYGMLBRNOYTRCU-PNOAEBLFSA-N COC([C@H]1CC[C@@]2(C[C@@H]1C(=O)[C@]1([C@@H]2/C=C/OC(=O)C=C(C)C)C=C(OC1=O)C)C)(C)C NPC119880 n.a. 101268503 UNPD75348 19227 C35H44O14 688.2731061 0.4043 3.77 0.782 13 1 191.17 11 5 49 2 InChI=1S/C35H44O14/c1-15(2)30(41)47-23-27(45-17(4)36)32(6,7)20(13-21(38)43-10)33(8)24(39)22-16(3)35(49-28(23)33)29(46-18(5)37)31(42)48-26(19-11-12-44-14-19)34(35,9)25(22)40/h11-12,14-15,20,22-23,25-29,40H,3,13H2,1-2,4-10H3/t20-,22-,23-,25-,26-,27-,28-,29+,33-,34-,35+/m0/s1 GVHROXNZSLWMJQ-AXEVETQCSA-N COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H]([C@H]2[C@]1(C)C(=O)[C@H]1[C@@H]([C@@]3([C@@](O2)(C1=C)[C@H](OC(=O)C)C(=O)O[C@H]3c1ccoc1)C)O)OC(=O)C(C)C NPC119889 n.a. UNPD31106 C17H26O2 262.1932801 -1.4358 3.11 4.831 2 1 32.76 8 1 19 0 InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h15-18H,3-7,10,13-14H2,1-2H3/t15-,16-,17+/m0/s1 WDZQEROINMBCOK-YESZJQIVSA-N CCCCCCC[C@@H]1O[C@@H]1CC#CC#C[C@H](CC)O NPC119900 n.a. 21631104 C24H30O13 526.168641 -3.9033 2.67 -0.82 11 6 193.83 8 5 37 2 InChI=1S/C24H30O13/c1-21-8-23(31)14-6-24(21,35-19-17(29)16(28)15(27)13(7-25)34-19)22(14,20(36-21)37-23)9-33-18(30)10-3-4-11(26)12(5-10)32-2/h3-5,13-17,19-20,25-29,31H,6-9H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-,21+,22+,23-,24+/m1/s1 VMBNWSNNKXQGBU-KTBSYUCQSA-N OC[C@H]1O[C@@H](O[C@@]23C[C@@H]4[C@@]3(COC(=O)c3ccc(c(c3)OC)O)[C@@H]3O[C@@]2(C)C[C@]4(O3)O)[C@@H]([C@H]([C@@H]1O)O)O NPC119925 n.a. UNPD226381 C11H12N4O6S 328.0477551 1.2937 1.46 4.89 4 2 173.27 8 1 22 0 InChI=1S/C11H12N4O6S/c1-22-5-4-9(11(16)17)13-12-8-3-2-7(14(18)19)6-10(8)15(20)21/h2-3,6,12H,4-5H2,1H3,(H,16,17) IRLXZFCUAWIZQW-UHFFFAOYSA-N CSCCC(=NNc1ccc(cc1N(=O)=O)N(=O)=O)C(=O)O NPC119928 n.a. 53486426 27905 C19H28O8 384.1784179 0.4477 2.67 2.925 8 1 100.52 5 3 27 0 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16?,17-,18?,19-/m1/s1 FIHJKUPKCHIPAT-OQYNCAMDSA-N OC(=O)CCC(=O)OC1O[C@@H]2OC3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC119939 n.a. 2-ethenylnaphthalene 13230 C12H10 154.0782503 0.7075 2.78 6.83 0 0 0 1 2 12 1 InChI=1S/C12H10/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h2-9H,1H2 KXYAVSFOJVUIHT-UHFFFAOYSA-N C=Cc1ccc2c(c1)cccc2 NPC119942 n.a. (4E)-5,9-dimethyl-N-(2-phenylaziridin-1-yl)-1-(3-phenyloxiran-2-yl)deca-4,8-dien-1-imine 5362950 C28H34N2O 414.2671137 2.586 4.21 9.135 3 0 27.9 10 4 31 1 InChI=1S/C28H34N2O/c1-21(2)12-10-13-22(3)14-11-19-25(28-27(31-28)24-17-8-5-9-18-24)29-30-20-26(30)23-15-6-4-7-16-23/h4-9,12,14-18,26-28H,10-11,13,19-20H2,1-3H3/b22-14+,29-25? KJXKKLULKXRYNU-SBNRGTIZSA-N C/C(=C\CCC(=NN1CC1c1ccccc1)C1OC1c1ccccc1)/CCC=C(C)C NPC119952 n.a. (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride 165558 C21H20O12.ClH 465.1033011 -4.8425 2.45 -1.329 6 9 203.36 4 4 33 1 InChI=1S/C21H20O12.ClH/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7;/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27);1H/t15-,17-,18+,19-,21-;/m1./s1 ZJWIIMLSNZOCBP-BTTVDUMLSA-N OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)[O-])O)[C@@H]([C@H]([C@@H]1O)O)O.Cl NPC119959 n.a. UNPD126234 C26H30O8 470.1940679 -0.7551 3.44 2.258 2 5 144.52 6 3 34 0 InChI=1S/C26H30O8/c1-7-11(2)19(28)18-24(33)16(22(31)14-8-9-26(5,6)34-25(14)18)10-15-20(29)12(3)21(30)17(13(4)27)23(15)32/h8-9,11,29-33H,7,10H2,1-6H3/t11-/m1/s1 QDQSOVCXTNDOAI-LLVKDONJSA-N CC[C@H](C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)C NPC11996 n.a. [4-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-2-en-1-yl] (E)-octadec-9-enoate 5319112 25552 C58H88O3 832.6733467 6.8876 7.51 20.295 3 1 46.53 27 2 61 2 InChI=1S/C58H88O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-37-56(60)61-53-43-51(7)55(58(10,11)45-53)41-39-49(5)36-30-34-47(3)32-28-27-31-46(2)33-29-35-48(4)38-40-54-50(6)42-52(59)44-57(54,8)9/h19-20,27-36,38-41,43,52-53,55,59H,12-18,21-26,37,42,44-45H2,1-11H3/b20-19+,28-27+,33-29-,34-30-,40-38+,41-39+,46-31+,47-32+,48-35-,49-36- REMIIHDZKFPRJG-XVWNSADLSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OC1C=C(C)C(C(C1)(C)C)/C=C/C(=C\C=C/C(=C/C=C/C=C(/C=C\C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C)\C)/C)/C NPC119962 n.a. UNPD209984 C30H52O4 476.3865601 0.6225 4.32 8.367 4 4 80.92 2 5 34 1 InChI=1S/C30H52O4/c1-25(2)21-12-16-29(7)22(27(21,5)14-13-23(25)31)9-8-18-19(10-15-28(18,29)6)30(34)17-11-20(24(30)32)26(3,4)33/h18-24,31-34H,8-17H2,1-7H3/t18-,19+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 HDFHEXWLEHSGFL-URAODCQDSA-N O[C@H]1[C@@H](CC[C@]1(O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C(O)(C)C NPC119966 n.a. UNPD64727 C42H68O14 796.4609069 -2.1725 4.54 3.807 14 8 217.22 7 8 56 2 InChI=1S/C42H68O14/c1-20(2)14-21-17-51-42-18-41(19-52-42)22(34(42)40(21,7)50)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,41)6)55-36-32(49)33(29(46)24(16-44)54-36)56-35-31(48)30(47)28(45)23(15-43)53-35/h14,21-36,43-50H,8-13,15-19H2,1-7H3/t21-,22+,23-,24-,25+,26-,27+,28-,29-,30+,31-,32-,33+,34-,35+,36+,38+,39-,40+,41+,42-/m1/s1 DQBAJFFGCXINLY-GJYLLJEWSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@H]3[C@@]42CO[C@]2(C4)[C@H]3[C@@](C)(O)[C@@H](CO2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O NPC119969 n.a. ZINC000085648165 C16H24 216.1878008 2.9979 3.22 5.839 0 0 0 1 2 16 1 InChI=1S/C16H24/c1-11(2)14-6-7-15-9-12(3)8-13(4)16(15,5)10-14/h9,13-14H,1,3,6-8,10H2,2,4-5H3/t13-,14-,16+/m1/s1 ZHZKVVITYBMLFH-FMKPAKJESA-N C=C1C[C@@H](C)[C@]2(C(=C1)CC[C@H](C2)C(=C)C)C NPC119979 n.a. 6-[2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 45358013 C42H62O16 822.4037859 -1.6063 4.32 4.414 16 8 267.04 7 7 58 2 InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23?,24?,25?,26?,27?,28?,29?,30?,31+,34?,35?,38+,39-,40-,41+,42+/m0/s1 LPLVUJXQOOQHMX-AUCBUWBASA-N OC1C(OC2OC(C(=O)O)C(C(C2O)O)O)C(OC(C1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C NPC119987 n.a. UNPD169453 C23H24O12 492.1267762 -3.735 2.67 -0.429 6 6 184.6 6 4 35 1 InChI=1S/C23H24O12/c1-31-14-5-9(3-4-10(14)25)13-6-11(26)17-12(27)7-15(21(32-2)22(17)33-13)34-23-20(30)19(29)18(28)16(8-24)35-23/h3-7,16,18-20,23-25,27-30H,8H2,1-2H3/t16-,18-,19+,20-,23-/m0/s1 XXUHDKDDHQURGH-DERWQMDGSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2OC)oc(cc3=O)c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O NPC120 n.a. 46173862 C33H54O8 578.3818687 -1.4061 4.21 6.198 8 4 117.84 3 7 41 1 InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17?,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+/m0/s1 ZNEIIZNXGCIAAL-GEUMLUQESA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O)O NPC120015 n.a. 3-methylbicyclo[2.2.2]octane 549060 C9H16 124.1252005 0.606 2.45 4.598 0 0 0 0 0 9 0 InChI=1S/C9H16/c1-7-6-8-2-4-9(7)5-3-8/h7-9H,2-6H2,1H3 WNPVIRUJGYEGOJ-UHFFFAOYSA-N CC1CC2CCC1CC2 NPC120020 n.a. 44518136 UNPD152588 C22H32O6 392.2198887 1.0467 3.22 2.659 6 1 85.36 2 3 28 0 InChI=1S/C22H32O6/c1-14-16-7-12-22(5,28-19(14)24)17(26-15(2)23)8-11-20(3,25)9-6-10-21(4)18(13-16)27-21/h6,9,16-18,25H,1,7-8,10-13H2,2-5H3/b9-6+/t16-,17-,18+,20-,21+,22-/m1/s1 SXSOYTHMKCYVOO-KNDSDOTKSA-N CC(=O)O[C@@H]1CC[C@](C)(O)/C=C/C[C@]2([C@H](C[C@H]3CC[C@@]1(C)OC(=O)C3=C)O2)C NPC120022 n.a. UNPD90066 C23H24O11 476.1318616 -3.26 2.78 1.29 6 5 164.37 5 4 34 0 InChI=1S/C23H24O11/c1-9-17(26)19(28)22(29)34-23(9)33-21-18(27)16-12(25)7-11(24)8-15(16)32-20(21)10-4-5-13(30-2)14(6-10)31-3/h4-9,17,19,22-26,28-29H,1-3H3/t9-,17+,19-,22-,23-/m1/s1 DUHDMAHFHFFRKH-GTLMJEFZSA-N COc1ccc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1C)O)O)O NPC120052 n.a. (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one 101630410 UNPD110497 C20H20O6 356.1259884 -0.7027 3 2.861 2 1 74.22 5 4 26 0 InChI=1S/C20H20O6/c1-23-17-4-2-13(8-16(17)21)7-15-14(10-24-20(15)22)6-12-3-5-18-19(9-12)26-11-25-18/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1 JSRLRXYURNHHDK-LSDHHAIUSA-N COc1ccc(cc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2 NPC120071 n.a. 2-(2-hydroxy-4,5-dimethoxyphenyl)-3,7,8-trimethoxychromen-4-one 10548300 UNPD158669 C20H20O8 388.1158176 -1.563 2.78 1.957 2 1 92.68 6 3 28 0 InChI=1S/C20H20O8/c1-23-13-7-6-10-16(22)20(27-5)18(28-17(10)19(13)26-4)11-8-14(24-2)15(25-3)9-12(11)21/h6-9,21H,1-5H3 ILFIBHRYVRDHNZ-UHFFFAOYSA-N COc1cc(c(cc1OC)O)c1oc2c(OC)c(OC)ccc2c(=O)c1OC NPC120085 n.a. methyl (1R,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 12304286 ZINC000013660061 22188 C21H24N2O4 368.1736072 -0.6854 3.11 2.653 6 1 71.36 2 5 27 0 InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21-/m1/s1 JMIAZDVHNCCPDM-XJKYNJMSSA-N COC(=O)C1=CO[C@@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=Nc1c2cccc1)O)C NPC120086 n.a. MOL006208 C39H39O21 844.2062083 -5.5708 3.44 1.145 17 11 338.35 15 6 60 3 InChI=1S/C39H39O21/c40-18-9-25-19(26(10-18)59-39-37(53)36(52)35(51)29(60-39)15-55-32(49)13-30(46)47)11-27(38(58-25)17-3-5-21(42)23(44)8-17)56-33-12-24(45)34(50)28(57-33)14-54-31(48)6-2-16-1-4-20(41)22(43)7-16/h1-11,24,28-29,33-37,39-45,50-53H,12-15H2,(H,46,47)/b6-2+/t24-,28-,29-,33+,34-,35-,36+,37+,39-/m0/s1 CJEOEBMJOGQOCL-ZXTGSXDSSA-N OC(=O)CC(=O)OC[C@@H]1O[C@H](OC2=CC(=C[C]3C2=CC(=C(O3)c2ccc(c(c2)O)O)O[C@H]2C[C@H](O)[C@@H]([C@@H](O2)COC(=O)/C=C/c2ccc(c(c2)O)O)O)O)[C@@H]([C@@H]([C@H]1O)O)O NPC120094 n.a. (3E,3aR,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2,5-dione 23256101 UNPD211763 C19H20O6 344.1259884 1.2502 2.89 1.435 6 0 78.9 2 4 25 0 InChI=1S/C19H20O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,14,16H,4-5,7H2,1-3H3/b12-8+/t10-,14-,16+/m1/s1 HZXNZCJZYALICU-XNLQBRSGSA-N O=C1O[C@H]2[C@@H](/C/1=C\O[C@H]1C=C(C(=O)O1)C)CC1=C2C(C)(C)CCC1=O NPC120096 n.a. (1S,2S,4aR,4bS,7S,8aR,10aR)-7-hydroxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione 3034636 UNPD84906 C27H38O4 426.2770097 1.4106 3.99 5.138 4 1 63.6 0 5 31 1 InChI=1S/C27H38O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h13,16,19-21,29H,7-12,14H2,1-6H3/t16-,19-,20+,21-,25-,26+,27-/m0/s1 LLWMPGSQZXZZAE-JZFVXYNCSA-N CC1=CC(=O)C(=O)C2=C1O[C@@]1(C2)[C@@H](C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O NPC120104 n.a. UNPD103839 C11H22O6 250.1416384 -2.731 2.01 0.203 6 4 99.38 5 1 17 0 InChI=1S/C11H22O6/c1-3-4-6(2)16-11-10(15)9(14)8(13)7(5-12)17-11/h6-15H,3-5H2,1-2H3/t6-,7+,8+,9-,10+,11+/m0/s1 WEQWTBXHHNXSHR-OVHRRVLLSA-N CCC[C@@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC120116 n.a. (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 656760 UNPD140719 C48H76O18 940.5031656 -3.0714 4.76 3.978 18 10 291.82 9 8 66 2 InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 CROUPKILZUPLQA-ITVSDQETSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2=O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC120117 n.a. UNPD222511 C22H26O7 402.1678532 1.4047 3.11 1.999 6 1 95.2 5 3 29 0 InChI=1S/C22H26O7/c1-10(2)12-8-16-13(21(24)27-6)9-17(28-16)18(11(3)4)20-19(26-5)14(7-15(12)23)22(25)29-20/h7,9,12,15,18-20,23H,1,3,8H2,2,4-6H3/t12-,15+,18+,19-,20+/m1/s1 ZFJUGSLDZRJEKA-ZPDUJYIPSA-N CO[C@@H]1C2=C[C@H](O)[C@H](Cc3oc([C@@H]([C@@H]1OC2=O)C(=C)C)cc3C(=O)OC)C(=C)C NPC120118 n.a. UNPD83158 C21H18O6 366.1103383 0.9781 3.11 2.73 3 0 74.97 4 4 27 0 InChI=1S/C21H18O6/c1-12(15-11-18(22)21(2,3)27-15)6-8-25-20-13-4-5-19(23)26-17(13)10-16-14(20)7-9-24-16/h4-7,9-11H,8H2,1-3H3/b12-6+ WKJCDUXJDYTMBC-WUXMJOGZSA-N O=c1ccc2c(o1)cc1c(c2OC/C=C(/C2=CC(=O)C(O2)(C)C)\C)cco1 NPC120139 n.a. 535296 30298 C15H22O 218.1670653 1.1394 3 4.669 1 0 17.07 0 1 16 0 InChI=1S/C15H22O/c1-9-11(16)8-10-13-12(9)15(10,4)7-5-6-14(13,2)3/h10,12-13H,1,5-8H2,2-4H3 MIJOZYYZCMBCHF-UHFFFAOYSA-N O=C1CC2C3C(C1=C)C2(C)CCCC3(C)C NPC120145 n.a. (1R,4aR,4bS,7S,10aR)-7-ethyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 59733709 UNPD182784 C20H32O2 304.2402303 1.5675 3.44 6.88 2 1 37.3 2 3 22 1 InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h7,15-16H,5-6,8-13H2,1-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1 NQJDHQUUJULIEJ-KRFUXDQASA-N CC[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1 NPC120150 n.a. (2E,8S,9Z)-heptadeca-2,9,16-trien-4,6-diyn-8-ol 101745966 UNPD168531 C17H22O 242.1670653 2.3999 3.22 5.999 1 1 20.23 7 0 18 1 InChI=1S/C17H22O/c1-3-5-7-9-10-12-14-16-17(18)15-13-11-8-6-4-2/h3-4,6,14,16-18H,1,5,7,9-10,12H2,2H3/b6-4+,16-14-/t17-/m1/s1 BVVCAUWTOOENBU-AGTQTVRUSA-N C=CCCCCC/C=C\[C@@H](C#CC#C/C=C/C)O NPC120151 n.a. UNPD208212 C20H14O7 366.0739528 -2.1393 2.89 0.565 4 2 102.29 0 6 27 0 InChI=1S/C20H14O7/c21-10-6-7-19-17-9(10)2-1-3-13(17)26-20(27-19)15(24)8-12(23)16-11(22)4-5-14(25-19)18(16)20/h1-5,15,22,24H,6-8H2/t15-,19+,20-/m1/s1 KNTWJKOMBDNCPG-UIAACRFSSA-N O=C1CC[C@]23c4c1cccc4O[C@]1(O3)c3c(O2)ccc(c3C(=O)C[C@H]1O)O NPC120164 n.a. UNPD208875 C12H20O11 340.1005615 -3.2389 1.57 -3.173 11 6 175.37 4 2 23 2 InChI=1S/C12H20O11/c1-20-3-2-21-11(19)9(4(3)13)23-12-7(16)5(14)6(15)8(22-12)10(17)18/h3-9,11-16,19H,2H2,1H3,(H,17,18)/t3-,4-,5-,6+,7+,8+,9+,11-,12-/m1/s1 SYTCLBNDYMJSJC-FTEMDQGISA-N CO[C@@H]1CO[C@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O NPC120181 n.a. 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one 44179424 UNPD95274 C28H32O17 640.1639496 -6.2305 2.67 -1.801 12 10 274.75 8 5 45 2 InChI=1S/C28H32O17/c1-40-10-5-13(33)17-14(6-10)41-24(9-2-3-11(31)12(32)4-9)26(19(17)35)45-28-23(39)21(37)25(16(8-30)43-28)44-27-22(38)20(36)18(34)15(7-29)42-27/h2-6,15-16,18,20-23,25,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,20+,21-,22-,23-,25-,27+,28+/m1/s1 LSPBTBSEMHJXDA-QTWJRNDXSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC120182 n.a. 101552718 C23H37NO9 471.2468318 -5.4437 2.89 -1.932 10 6 152.31 4 6 33 1 InChI=1S/C23H37NO9/c1-24-7-20(8-31-2)10(25)5-11(32-3)22-9-6-21(29)17(26)12(9)23(30,19(28)18(21)27)13(16(22)24)14(33-4)15(20)22/h9-19,25-30H,5-8H2,1-4H3/t9-,10-,11+,12-,13+,14+,15-,16-,17-,18+,19+,20+,21-,22+,23-/m1/s1 QUKURLODOVRHQB-CSIVPCFASA-N COC[C@@]12CN(C)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H]([C@@H]2O)O)O)O)[C@H](C[C@H]1O)OC NPC120188 n.a. (13R,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one 34365085 MOL005970 C18H18O2 266.1306798 -0.1676 3.22 4.101 1 1 37.3 0 4 20 0 InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18+/m0/s1 PDRGHUMCVRDZLQ-FUHWJXTLSA-N Oc1ccc2c(c1)ccc1c2CC[C@@]2([C@H]1CCC2=O)C NPC120210 n.a. 102384790 UNPD128329 C34H26O8 562.1627678 -1.9797 4.32 4.803 0 5 132.75 2 8 42 0 InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34-/m1/s1 MJJWBJFYYRAYKU-JGSKXVKLSA-N CC1=C[C@@H]2c3c(O)cc(cc3O[C@@]3([C@@H]2[C@H](C1)c1ccc(cc1O3)O)c1ccc(cc1O)O)c1oc2c(c1)ccc(c2)O NPC120215 n.a. 100188 4059 C21H21NO6 383.1368874 -0.6712 3 1.39 4 1 86.58 3 4 28 0 InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23) DCYAJVOKJAFSES-UHFFFAOYSA-N COc1c2c(CCC(c3c2ccc(c(=O)c3)OC)N=C(O)C)cc2c1OCO2 NPC120216 n.a. 3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(8R,10R)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 11968724 31483 C56H92O25 1164.592768 -3.7778 4.87 3.008 25 14 400.43 20 8 81 3 InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-74-48-44(70)38(64)28(21-58)75-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)37(63)27(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)22-73-35(62)19-34(60)61/h10,25-33,36-51,57-59,63-72H,9,11-23H2,1-8H3,(H,60,61)/t25?,26?,27-,28-,29-,30-,31?,32?,33?,36?,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48+,49+,50+,51+,53+,54-,55?,56+/m1/s1 UOFHLCPZXZURFL-TYRBHPFPSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(C2(C)C)CC[C@@]2(C3CC(O)C3C2(C)CCC3[C@@](O[C@@H]2O[C@H](CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O)CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O NPC120233 n.a. acetic acid;4,6,6-trimethyl-4,5-bis(4,6,6-trimethyl-4-bicyclo[3.1.1]heptanyl)bicyclo[3.1.1]heptane 53472047 20983 C30H50.C2H4O2 410.3912516 3.4093 4.76 14.897 0 0 0 2 3 30 1 InChI=1S/C30H50.C2H4O2/c1-24(2)19-10-13-27(7,22(24)16-19)29(9)15-12-21-18-30(29,26(21,5)6)28(8)14-11-20-17-23(28)25(20,3)4;1-2(3)4/h19-23H,10-18H2,1-9H3;1H3,(H,3,4) NBZPPVUQGVQGBF-UHFFFAOYSA-N CC1(C)C2CCC(C1C2)(C)C12CC(C1(C)C)CCC2(C)C1(C)CCC2CC1C2(C)C.CC(=O)O NPC120247 n.a. 2-[(4-hydroxyphenyl)methyl]-3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenol 5318227 ZINC000014811029 C23H24O4 364.1674592 -0.4432 3.55 5.828 0 2 58.92 7 3 27 1 InChI=1S/C23H24O4/c1-26-20-5-3-4-16(12-20)6-7-18-14-22(25)21(23(15-18)27-2)13-17-8-10-19(24)11-9-17/h3-5,8-12,14-15,24-25H,6-7,13H2,1-2H3 AKPZBCLMSVLMLQ-UHFFFAOYSA-N COc1cccc(c1)CCc1cc(O)c(c(c1)OC)Cc1ccc(cc1)O NPC12025 n.a. ZINC000095911485 C25H32O13 540.1842911 -3.6762 2.78 -0.03 11 7 204.83 8 4 38 2 InChI=1S/C25H32O13/c1-24(38-17(29)6-4-12-3-5-13(27)14(9-12)34-2)10-16(28)25(33)7-8-35-23(21(24)25)37-22-20(32)19(31)18(30)15(11-26)36-22/h3-9,15-16,18-23,26-28,30-33H,10-11H2,1-2H3/b6-4-/t15-,16+,18+,19-,20+,21+,22+,23-,24-,25+/m0/s1 XEAHABRMMIVTAK-LTBLWUNOSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)/C=C\c2ccc(c(c2)OC)O)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC120253 n.a. 5-[(5-formylfuran-2-yl)methoxymethyl]furan-2-carbaldehyde 12366272 ZINC000004566165 C12H10O5 234.0528234 -0.8239 2.23 1.862 3 0 69.65 6 2 17 0 InChI=1S/C12H10O5/c13-5-9-1-3-11(16-9)7-15-8-12-4-2-10(6-14)17-12/h1-6H,7-8H2 TZTWOBUHCLWLNK-UHFFFAOYSA-N O=Cc1ccc(o1)COCc1ccc(o1)C=O NPC120258 n.a. (1R,3R,4S,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-ol 12304609 UNPD139542 C10H18O 154.1357652 0.1751 2.45 2.847 1 1 20.23 1 2 11 0 InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m0/s1 DZVXRFMREAADPP-AXTSPUMRSA-N O[C@@H]1C[C@@]2([C@H]([C@@H]1C)C2)C(C)C NPC120278 n.a. 44559119 UNPD156968 C30H48O2 440.3654308 2.3014 4.54 8.487 2 1 29.46 0 6 32 1 InChI=1S/C30H48O2/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-20-25(3,4)23(31)10-11-26(20,5)21(27)9-13-30(28,32-19-29)22(29)18-24/h9,13,20-23,31H,8,10-12,14-19H2,1-7H3/t20-,21+,22+,23-,26-,27+,28-,29+,30-/m0/s1 PEPQVVOREKNGEQ-QQXHKFGQSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C=C[C@]23[C@@]1(C)CC[C@@]1([C@H]3CC(C)(C)CC1)CO2)C)C NPC120287 n.a. 5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one 11670649 UNPD158288 26224 C24H26O12 506.1424263 -3.3265 2.78 0.09 6 5 173.6 7 4 36 0 InChI=1S/C24H26O12/c1-31-16-4-10(5-17(32-2)23(16)33-3)14-8-13(27)19-12(26)6-11(7-15(19)35-14)34-24-22(30)21(29)20(28)18(9-25)36-24/h4-8,18,20-22,24-26,28-30H,9H2,1-3H3/t18-,20-,21+,22-,24-/m1/s1 WUGQOOGVLXPINR-BKSKZGTRSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC120294 n.a. (3R,3aR,4R,9aS,9bR)-3-hydroxy-3,6,9-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione 102351055 ZINC000095918880 24460 C21H28O10 440.1682471 -1.8171 2.67 -1.736 10 5 162.98 3 4 31 0 InChI=1S/C21H28O10/c1-7-4-9(23)12-8(2)5-10(14-18(13(7)12)31-20(27)21(14,3)28)29-19-17(26)16(25)15(24)11(6-22)30-19/h4,10-11,13-19,22,24-26,28H,5-6H2,1-3H3/t10-,11-,13+,14-,15-,16+,17-,18-,19-,21-/m1/s1 FWVFDSSONHZOLQ-PJYHGTLHSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(=C3[C@@H]([C@@H]4[C@@H]2[C@@](C)(O)C(=O)O4)C(=CC3=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC12030 n.a. [(2R,3R,3aS,4S,7S,7aR)-3-hydroxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] acetate 10733601 UNPD52828 35683 C17H24O5 308.1623739 -0.0564 2.78 2.263 5 1 72.83 2 3 22 0 InChI=1S/C17H24O5/c1-9-5-6-12(22-11(3)18)13-14(19)17(8-16(9,13)4)10(2)7-21-15(17)20/h9,12-14,19H,2,5-8H2,1,3-4H3/t9-,12-,13+,14+,16+,17+/m0/s1 JEVVAMLQVWGXGO-CYBHKFSRSA-N CC(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@@H](O)[C@]1(C2)C(=O)OCC1=C)C)C NPC120301 n.a. 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-6,8-dimethylchromen-4-one 44259569 UNPD122155 C18H16O6 328.0946882 -0.6484 2.78 2.658 2 3 96.22 2 3 24 0 InChI=1S/C18H16O6/c1-8-13(20)12-14(21)15(22)18(10-4-6-11(19)7-5-10)24-17(12)9(2)16(8)23-3/h4-7,19-20,22H,1-3H3 IVIKRCXZMDDEDN-UHFFFAOYSA-N COc1c(C)c2oc(c3ccc(cc3)O)c(c(=O)c2c(c1C)O)O NPC120312 n.a. UNPD97328 C24H28O12 508.1580763 -2.4443 2.78 -1.421 12 3 178.42 4 6 36 1 InChI=1S/C24H28O12/c1-9-5-13(27)15(28)20(4)12(9)6-14-21-7-33-23(30,18(20)21)19(35-11(3)26)22(8-32-22)24(21,31)16(17(29)36-14)34-10(2)25/h5,12,14-16,18-19,28,30-31H,6-8H2,1-4H3/t12-,14+,15+,16-,18+,19+,20+,21+,22-,23+,24-/m0/s1 WTCMEJJWMIBEMX-FSXUINATSA-N CC(=O)O[C@H]1[C@]2(O)OC[C@@]34[C@H]2[C@]2(C)[C@@H](C[C@H]4OC(=O)[C@@H]([C@]3([C@@]31CO3)O)OC(=O)C)C(=CC(=O)[C@H]2O)C NPC120313 n.a. MOL003779 C48H78O17 926.523901 -2.7684 4.87 4.946 17 10 274.75 9 8 65 2 InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(20-49)62-39(37(58)34(38)55)60-21-26-31(52)33(54)36(57)41(63-26)65-42(59)48-17-15-43(2,3)19-24(48)23-9-10-28-45(6)13-12-29(50)44(4,5)27(45)11-14-47(28,8)46(23,7)16-18-48/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24+,25+,26+,27+,28+,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,45+,46+,47+,48-/m0/s1 QDUNASUIHMLOJM-CCYNUOFISA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@H]5[C@@]6(C)CC[C@H](C5(C)C)O)[C@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC120320 n.a. UNPD88472 C56H64O31 1232.343155 -10.3116 4.21 -4.408 21 17 480.97 13 12 87 3 InChI=1S/C56H64O31/c1-15-36(62)40(66)44(70)51(79-15)77-13-29-38(64)42(68)46(72)53(81-29)83-50-34-31-23(60)8-18(57)9-27(31)84-55(50,17-5-6-21(58)25(7-17)75-3)85-28-12-24(61)32-35-19-10-22(59)26(76-4)11-20(19)49(74)56(35,86-48(32)33(28)34)87-54-47(73)43(69)39(65)30(82-54)14-78-52-45(71)41(67)37(63)16(2)80-52/h5-12,15-16,29-30,34-47,50-54,57-73H,13-14H2,1-4H3/t15-,16-,29+,30+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+,46+,47+,50-,51+,52+,53-,54-,55+,56-/m0/s1 OVYXILCWQDWEEQ-BKYKJRQFSA-N COc1cc2c(cc1O)[C@@H]1[C@@](C2=O)(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)Oc2c1c(O)cc1c2[C@@H]2c3c(O)cc(cc3O[C@](O1)([C@H]2O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OC)O)O NPC120353 n.a. ZINC000031158990 C17H24O3 276.1725446 0.3897 3 3.105 3 1 54.37 1 3 20 0 InChI=1S/C17H24O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-4-11-10-12(18)5-6-13(11)16/h10,13-14H,3-9H2,1-2H3,(H,19,20)/t13-,14-,16+,17+/m0/s1 DXXGHDAWCPTRPU-XJNFMUPTSA-N O=C1CC[C@H]2C(=C1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O NPC120356 n.a. ZINC000095909914 C13H12O4 232.0735589 0.1132 2.45 2.505 2 0 44.76 3 2 17 0 InChI=1S/C13H12O4/c1-15-6-5-10-7-9-3-4-13(14)17-12(9)8-11(10)16-2/h3-8H,1-2H3/b6-5- UBVZPPSBGZICHG-WAYWQWQTSA-N COc1cc2oc(=O)ccc2cc1/C=C\OC NPC12036 n.a. 100230 UNPD68318 14748 C38H42N2O6 622.3042871 0.274 4.76 6.098 2 0 61.86 4 6 46 1 InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 UUURWWVPMHAACP-KYJUHHDHSA-N COc1c(OC)cc2c3c1Oc1cc4CCN([C@H](c4cc1OC)Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)C NPC120365 n.a. UNPD133910 C19H28O8 384.1784179 -1.222 2.67 0.122 8 3 125.82 3 4 27 0 InChI=1S/C19H28O8/c1-7(2)15(21)25-9-6-17(4,23)19-12(11-10(9)8(3)16(22)26-11)18(5,24)13(20)14(19)27-19/h7-14,20,23-24H,6H2,1-5H3/t8-,9-,10+,11-,12-,13-,14+,17+,18-,19-/m0/s1 FWGYSXFXRHTSJT-JKEBHUFOSA-N O=C(C(C)C)O[C@H]1C[C@@](C)(O)[C@@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@]([C@H]([C@H]3O2)O)(C)O NPC120369 n.a. UNPD223108 C19H22O4 314.1518092 0.3604 3.11 2.469 4 2 74.6 1 3 23 0 InChI=1S/C19H22O4/c1-10-5-6-11-9-12(18(2,3)22)17(21)16-15(11)14(10)13(20)7-8-19(16,4)23/h5-6,9,16,22-23H,7-8H2,1-4H3/t16-,19+/m1/s1 HEGKIUDHOSDXSK-APWZRJJASA-N O=C1[C@H]2c3c(C=C1C(O)(C)C)ccc(c3C(=O)CC[C@]2(C)O)C NPC120387 n.a. [(1R,2S,3E,5S,7E,10R,13S)-10-acetyloxy-5,13-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-9-oxo-2-bicyclo[9.3.1]pentadeca-3,7,11-trienyl] acetate 6325067 ZINC000038321696 C24H34O8 450.225368 0.9205 3.22 0.349 8 3 130.36 5 2 32 0 InChI=1S/C24H34O8/c1-12-7-8-18(28)16(11-25)9-20(31-14(3)26)17-10-19(29)13(2)21(24(17,5)6)23(22(12)30)32-15(4)27/h7,9,17-20,23,25,28-29H,8,10-11H2,1-6H3/b12-7+,16-9+/t17-,18-,19-,20-,23+/m0/s1 HHYWWQLZKXSUFQ-JDWSNWMQSA-N OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](O)C(=C(C2(C)C)[C@H](C(=O)/C(=C/C[C@@H]1O)/C)OC(=O)C)C NPC120391 n.a. 6442964 7839 C20H22N2O4 354.1579572 3 4 0 63.68 2 5 26 0 InChI=1S/C20H22N2O4/c1-3-12-11-22(25)9-8-20-16(22)10-14(12)17(19(24)26-2)21(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/b12-3+ IARXKEXPNHDQQC-KGVSQERTSA-N COC(=O)C1C2CC3C4(N1c1ccccc1C4=O)CCN3(=O)C/C/2=C\C NPC120392 n.a. UNPD166387 C26H34O8 474.225368 -2.246 3.44 1.19 8 3 130.36 4 5 34 0 InChI=1S/C26H34O8/c1-15(28)34-17-5-8-24(14-27)20-19(6-9-25(24,31)12-17)26(32)10-7-18(16-4-3-11-33-13-16)23(26,2)22(30)21(20)29/h3-4,13-14,17-20,22,30-32H,5-12H2,1-2H3/t17-,18+,19+,20+,22+,23-,24-,25-,26-/m0/s1 REKMANOBFAZROQ-KJVOSPOCSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1C(=O)[C@@H](O)[C@]1([C@]2(O)CC[C@@H]1C1=COCC=C1)C)OC(=O)C NPC120401 n.a. [(2R)-2-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl] acetate 44607102 ZINC000095912302 10919 C28H46O9 526.3141831 -0.9585 3.55 2.873 9 5 145.91 7 4 37 0 InChI=1S/C28H46O9/c1-15(30)35-14-20(31)27(4)10-8-17-16(12-27)6-7-19-26(2,3)21(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29,31-34H,6-11,13-14H2,1-5H3/t17-,18-,19-,20+,21-,22-,23+,24-,25+,27+,28+/m1/s1 ITRHSIFUIWDEGO-CHUAXZJFSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CCC2=C[C@@](CC[C@@H]32)(C)[C@H](COC(=O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC120414 n.a. 159552 4459 C38H42N2O6 622.3042871 -0.1229 4.76 5.944 2 1 72.86 3 6 46 1 InChI=1S/C38H42N2O6/c1-39-16-14-26-20-31(42-3)36-35(41)33(26)29(39)18-24-10-12-28(13-11-24)46-38-34-27(21-32(43-4)37(38)44-5)15-17-40(2)30(34)19-23-6-8-25(9-7-23)22-45-36/h6-13,20-21,29-30,41H,14-19,22H2,1-5H3 BPJPWJSSKSLGNM-UHFFFAOYSA-N COc1cc2CCN(C3c2c(c1OCc1ccc(cc1)CC1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(OC)c(c2)OC)O)C NPC120427 n.a. MOL007562 C31H41NO11 603.2679611 -2.2388 3.55 4.086 11 5 167.61 12 4 43 2 InChI=1S/C31H41NO11/c1-18-29(26(36)28(38)30(40-18)41-21-12-9-20(10-13-21)15-16-32(2)3)43-31-27(37)25(35)24(34)22(42-31)17-39-23(33)14-11-19-7-5-4-6-8-19/h4-14,18,22,24-31,34-38H,15-17H2,1-3H3/b14-11-/t18-,22+,24-,25+,26-,27+,28+,29-,30+,31+/m0/s1 MOHYERMMHWPATD-UNIRMNJVSA-N CN(CCc1ccc(cc1)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](COC(=O)/C=C\c2ccccc2)[C@@H]([C@H]([C@H]1O)O)O)C NPC120445 n.a. 5,7-dimethoxy-6-(1-methoxyethyl)-2,2-dimethylchromene 5319700 14543 C16H22O4 278.1518092 0.7533 2.78 2.304 1 0 36.92 4 2 20 0 InChI=1S/C16H22O4/c1-10(17-4)14-13(18-5)9-12-11(15(14)19-6)7-8-16(2,3)20-12/h7-10H,1-6H3 XLKJBEGLMREUSD-UHFFFAOYSA-N COC(c1c(OC)cc2c(c1OC)C=CC(O2)(C)C)C NPC120454 n.a. (E)-1,1-dideuterio-3-phenylprop-2-en-1-ol 10534709 30783 C9H10O 134.0731649 0.0191 2.34 3.808 1 1 20.23 2 1 10 0 InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+/i8D2 OOCCDEMITAIZTP-LJSJBYNUSA-N C([2H])(/C=C/c1ccccc1)(O)[2H] NPC120458 n.a. UNPD89603 C23H38N2 342.3034992 -0.0183 3.77 4.76 2 1 15.27 1 5 25 0 InChI=1S/C23H38N2/c1-15-19-7-8-21-18-6-5-16-13-17(24-3)9-11-22(16,2)20(18)10-12-23(19,21)14-25(15)4/h5,15,17-21,24H,6-14H2,1-4H3/t15-,17+,18-,19-,20-,21-,22+,23+/m1/s1 UBWOPONWVXRTKE-GXNUUXKMSA-N CN[C@H]1CC[C@]2(C(=CC[C@@H]3[C@H]2CC[C@]24[C@@H]3CC[C@@H]4[C@H](N(C2)C)C)C1)C NPC120471 n.a. 5317142 25782 C30H50O 426.3861662 2.5034 4.65 12.403 1 0 12.53 1 6 31 1 InChI=1S/C30H50O/c1-19(2)20-9-10-21-25(20,3)15-17-28(6)23-13-14-29(7)22(11-12-24-30(29,8)31-24)26(23,4)16-18-27(21,28)5/h19-24H,9-18H2,1-8H3/t20?,21-,22?,23?,24?,25?,26+,27?,28-,29+,30-/m1/s1 HJXZAERDMZCHNE-YBDTXTADSA-N CC(C1CC[C@@H]2C1(C)CC[C@]1(C2(C)CC[C@@]2(C1CC[C@]1(C2CCC2[C@@]1(C)O2)C)C)C)C NPC120474 n.a. (1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol 86280331 C28H44O 396.339216 2.1449 4.43 9.88 1 1 20.23 5 3 29 1 InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25-,26+,27?,28+/m0/s1 MECHNRXZTMCUDQ-UIDIZDHFSA-N O[C@H]1CCC(=C)/C(=C/C=C/2\CCC[C@]3(C2CC[C@@H]3[C@@H](/C=C/[C@@H](C(C)C)C)C)C)/C1 NPC120476 n.a. UNPD211657 C40H56O3 584.4229457 7.5077 5.53 9.913 3 2 57.53 12 2 43 2 InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-20,22,25,28,35-36,38,42-43H,21,23-24,26-27H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,29-14+,30-15+,31-17+,34-19?/t35-,36+,38+/m1/s1 FJWGLEVADWWUFR-FVZGWFJDSA-N O=CC(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)CC[C@H]1C(=C[C@@H](CC1(C)C)O)C NPC12048 n.a. 10890934 ZINC000044352489 19334 C16H14O4 270.0892089 0.54 2.78 4.309 3 1 63.6 1 3 20 0 InChI=1S/C16H14O4/c1-7(2)10-6-9-5-4-8(3)11-12(9)13(14(10)17)16(19)20-15(11)18/h4-7,17H,1-3H3 NPFRPFNPGBIXNT-UHFFFAOYSA-N O=C1OC(=O)c2c3c1c(O)c(cc3ccc2C)C(C)C NPC120480 n.a. 6-hydroxy-7-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one 15485381 ZINC000014645925 C19H18O7 358.1052529 -1.3342 2.78 1.662 1 1 83.45 5 3 26 0 InChI=1S/C19H18O7/c1-22-14-7-18(25-4)17(24-3)6-10(14)12-9-26-15-8-16(23-2)13(20)5-11(15)19(12)21/h5-9,20H,1-4H3 LVONUTYSUPRVRZ-UHFFFAOYSA-N COc1cc(OC)c(cc1OC)c1coc2c(c1=O)cc(c(c2)OC)O NPC120498 n.a. UNPD146672 C15H19NO3 261.1364935 -0.4018 2.67 2.606 4 2 80.39 6 1 19 0 InChI=1S/C15H19NO3/c1-10(9-11(2)15(18)19)3-8-14(17)12-4-6-13(16)7-5-12/h3-8,10-11H,9,16H2,1-2H3,(H,18,19)/b8-3+/t10-,11-/m1/s1 JNYXIBXBHMJEBQ-XBFWRGBKSA-N C[C@@H](C[C@H](C(=O)O)C)/C=C/C(=O)c1ccc(cc1)N NPC12050 n.a. (2E,4E)-octadeca-2,4-dienoic acid 5312457 ZINC000070455426 C18H32O2 280.2402303 -2.272 3.22 8.153 2 1 37.3 14 0 20 2 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h14-17H,2-13H2,1H3,(H,19,20)/b15-14+,17-16+ ADHNUPOJJCKWRT-JLXBFWJWSA-N CCCCCCCCCCCCC/C=C/C=C/C(=O)O NPC120503 n.a. UNPD189258 C40H30O24 894.1127018 -6.2741 3.22 -2.303 12 11 373.88 7 10 64 2 InChI=1S/C40H30O24/c1-7-30(27(49)29(51)39(57-7)58-15-5-11-20-18-9(36(53)63-34(20)25(15)47)3-13(42)22(44)32(18)61-38(11)55)64-40-28(50)26(48)23(45)16(59-40)6-56-14-4-10-19-17-8(35(52)62-33(19)24(14)46)2-12(41)21(43)31(17)60-37(10)54/h2-5,7,16,23,26-30,39-51H,6H2,1H3/t7-,16+,23+,26-,27-,28+,29-,30-,39+,40-/m0/s1 FGPADURWDAOPIH-HNJRSMSDSA-N O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](COc2cc3c(=O)oc4c5c3c(c2O)oc(=O)c5cc(c4O)O)[C@H]([C@@H]([C@H]1O)O)O)C)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O NPC120514 n.a. 2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one 9903683 18530 C11H16O8 276.0845175 -1.976 1.79 -1.406 8 4 125.68 4 2 19 0 InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5?,6-,8-,9+,10-,11-/m1/s1 TYWXNGXVSZRXNA-JDHOSICESA-N OC[C@H]1O[C@@H](OCC2C=CC(=O)O2)[C@@H]([C@H]([C@@H]1O)O)O NPC120538 n.a. 101273498 19229 C35H42O14 686.257456 0.8239 3.77 0.709 13 1 191.17 11 5 49 2 InChI=1S/C35H42O14/c1-15(2)30(41)47-23-27(45-17(4)36)32(6,7)20(13-21(38)43-10)33(8)24(39)22-16(3)35(49-28(23)33)29(46-18(5)37)31(42)48-26(19-11-12-44-14-19)34(35,9)25(22)40/h11-12,14,20,22-23,25-29,40H,1,3,13H2,2,4-10H3/t20-,22+,23-,25-,26-,27-,28?,29+,33+,34-,35+/m0/s1 QGHREOOLOVVJJM-BASQVZCZSA-N COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H](C2[C@@]1(C)C(=O)[C@H]1C(=C)[C@@]3(O2)[C@H](OC(=O)C)C(=O)O[C@H]([C@@]3([C@H]1O)C)c1ccoc1)OC(=O)C(=C)C NPC120556 n.a. UNPD181332 C31H44O4 480.3239599 6.0536 4.43 9.398 2 0 52.6 15 1 35 2 InChI=1S/C31H44O4/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)18-19-29-21-30(34-27(7)32)20-26(6)31(29)35-28(8)33/h12,14,16,18,20-21H,9-11,13,15,17,19H2,1-8H3/b23-14+,24-16+,25-18+ LYJJIJGEUCVKQD-WCGUESEVSA-N C/C(=C\CC/C(=C/Cc1cc(OC(=O)C)cc(c1OC(=O)C)C)/C)/CC/C=C(/CCC=C(C)C)\C NPC120559 n.a. UNPD63168 C37H42O8 614.2879683 3.3131 4.65 3.672 5 2 119.36 7 4 45 0 InChI=1S/C37H42O8/c1-19(2)9-10-24-30-23(13-15-35(8,43-30)14-11-20(3)4)28(38)27-29(39)25-17-22-18-26-34(6,7)45-36(32(22)40,16-12-21(5)33(41)42)37(25,26)44-31(24)27/h9,11-13,15,17,22,26,38H,10,14,16,18H2,1-8H3,(H,41,42)/b21-12-/t22-,26+,35-,36+,37-/m1/s1 QALPNMQDVCOSMJ-MIGWVEHJSA-N CC(=CCc1c2O[C@]34C(=C[C@@H]5C[C@H]3C(O[C@@]4(C/C=C(\C(=O)O)/C)C5=O)(C)C)C(=O)c2c(c2c1O[C@](C)(CC=C(C)C)C=C2)O)C NPC120573 n.a. MOL010894 C41H26O26 934.071231 -8.0607 3.11 -2.766 11 16 455.18 0 8 67 2 InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31+,34-,35-,36-/m0/s1 UDYKDZHZAKSYCO-KWUYSQDCSA-N O=C1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]2[C@@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O NPC120575 n.a. UNPD204826 C48H82O18 946.5501158 -2.4285 4.76 3.672 18 12 298.14 12 7 66 3 InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-43-39(60)36(57)33(54)27(64-43)20-61-41-37(58)34(55)31(52)22(3)62-41)23-12-15-47(8)30(23)24(50)17-29-45(6)18-25(51)40(44(4,5)28(45)13-16-46(29,47)7)65-42-38(59)35(56)32(53)26(19-49)63-42/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,45-,46+,47+,48-/m0/s1 IWNFWOFLZPZAEZ-DMPXQCLMSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC120590 n.a. [5-ethenyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate 5317365 7850 C26H36O12 540.2206766 -0.7511 3 0.901 12 5 181.44 11 3 38 2 InChI=1S/C26H36O12/c1-4-15-16-10-19(36-23(32)14(3)7-5-6-13(2)8-9-27)37-24(33)17(16)12-34-25(15)38-26-22(31)21(30)20(29)18(11-28)35-26/h4,7-8,12,15-16,18-22,25-31H,1,5-6,9-11H2,2-3H3/b13-8-,14-7+/t15?,16?,18-,19?,20-,21+,22-,25?,26+/m1/s1 BGEODRYTLBLROB-WVKCPNKLSA-N OC/C=C(\CC/C=C(/C(=O)OC1OC(=O)C2=COC(C(C2C1)C=C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)\C)/C NPC120592 n.a. 2-methyltridec-1-ene 140334 MOL006119 C14H28 196.2191009 -1.3244 3 7.433 0 0 0 10 0 14 1 InChI=1S/C14H28/c1-4-5-6-7-8-9-10-11-12-13-14(2)3/h2,4-13H2,1,3H3 VNBHQOHLCULRDN-UHFFFAOYSA-N CCCCCCCCCCCC(=C)C NPC120594 n.a. 5a-methyl-4,5,6,8,9,9a-hexahydro-1H-benzo[e][2]benzofuran-3,7-dione 5315314 22673 C13H16O3 220.1099444 0.3246 2.56 0.85 3 0 43.37 0 3 16 0 InChI=1S/C13H16O3/c1-13-5-4-9-10(7-16-12(9)15)11(13)3-2-8(14)6-13/h11H,2-7H2,1H3 OCLUXIQGSXDQNA-UHFFFAOYSA-N O=C1CCC2C(C1)(C)CCC1=C2COC1=O NPC120619 n.a. 2-(1,4-dihydroxy-3-methyl-6,7-dioxo-5-propan-2-ylnaphthalen-2-yl)-7-hydroxy-6-methoxy-3-methyl-5-propan-2-ylnaphthalene-1,4-dione 71591493 33551 C29H28O8 504.1784179 0.2606 3.77 1.804 4 3 138.2 4 4 37 0 InChI=1S/C29H28O8/c1-10(2)18-22-14(8-16(30)28(18)36)26(34)20(12(5)24(22)32)21-13(6)25(33)23-15(27(21)35)9-17(31)29(37-7)19(23)11(3)4/h8-11,31-32,34H,1-7H3 NFRDYSZXZIJZQR-UHFFFAOYSA-N COc1c(O)cc2c(c1C(C)C)C(=O)C(=C(C2=O)c1c(C)c(O)c2=C(C(C)C)C(=O)C(=O)C=c2c1O)C NPC12062 n.a. methyl (4E,8E)-deca-4,8-dienoate 6428540 UNPD207478 C11H18O2 182.1306798 2.1879 2.45 3.55 2 0 26.3 7 0 13 0 InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3+,8-7+ ZYNYTTXGMNCKDP-DYWGDJMRSA-N C/C=C/CC/C=C/CCC(=O)OC NPC120625 n.a. UNPD141961 C24H36O6 420.2511889 -0.5911 3.44 3.724 6 2 85.22 16 0 30 1 InChI=1S/C24H36O6/c1-5-7-10-16-21(26)24(30-19-14-13-18-23(27)29-4)22(28-3)17-12-9-8-11-15-20(25)6-2/h6,12,17,20-22,24-26H,2,5,7,10,13-14,16,18-19H2,1,3-4H3/b17-12+/t20-,21-,22-,24-/m0/s1 LCCGCXCFZHBCJT-TUAHSIHMSA-N CCCCC[C@@H]([C@@H]([C@H](/C=C/C#CC#C[C@H](C=C)O)OC)OCCCCC(=O)OC)O NPC12063 n.a. UNPD136081 C18H26O9 386.1576824 -1.8832 2.45 0.102 6 4 127.07 8 2 27 0 InChI=1S/C18H26O9/c1-23-11-7-10(8-12(24-2)17(11)25-3)5-4-6-26-18-16(22)15(21)14(20)13(9-19)27-18/h4-5,7-8,13-16,18-22H,6,9H2,1-3H3/b5-4+/t13-,14-,15+,16-,18+/m1/s1 SGVIOKXMBPTKTD-LSUNSJSKSA-N OC[C@H]1O[C@H](OC/C=C/c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC120635 n.a. (2R)-2-azaniumyl-5-(carbamoylamino)pentanoate 7004911 C6H13N3O3 175.0956913 -1.7857 1.46 -2.513 6 5 119.43 6 0 12 0 InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1 RHGKLRLOHDJJDR-SCSAIBSYSA-N OC(=N)NCCC[C@H](C(=O)O)N NPC120636 n.a. 2-[[(2S,3S,8S,9R)-2,9-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-8-yl]methyl]benzene-1,3,5-triol 16203171 UNPD187701 C30H26O11 562.1475117 -4.6082 3.55 1.195 1 9 200.53 4 6 41 1 InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27-,29-/m0/s1 HLOYODWMNGTCGH-JVGXHWGJSA-N Oc1cc(O)c(c(c1)O)C[C@@H]1Oc2c([C@H]1c1ccc(c(c1)O)O)c1O[C@H]([C@H](Cc1c(c2)O)O)c1ccc(c(c1)O)O NPC120639 n.a. 8-hydroxy-1,2,3,4-tetramethoxyxanthen-9-one 16081684 UNPD51728 C17H16O7 332.0896029 -1.0854 2.56 0.764 1 1 83.45 4 3 24 0 InChI=1S/C17H16O7/c1-20-13-11-12(19)10-8(18)6-5-7-9(10)24-14(11)16(22-3)17(23-4)15(13)21-2/h5-7,18H,1-4H3 UCQGYGZMFYUAGY-UHFFFAOYSA-N COc1c(OC)c2oc3cccc(c3c(=O)c2c(c1OC)OC)O NPC120649 n.a. (Z)-icos-9-enoic acid 5282767 UNPD101405 33219 C20H38O2 310.2871805 -2.9187 3.44 9.33 2 1 37.3 17 0 22 2 InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h11-12H,2-10,13-19H2,1H3,(H,21,22)/b12-11- LQJBNNIYVWPHFW-QXMHVHEDSA-N CCCCCCCCCC/C=C\CCCCCCCC(=O)O NPC12065 n.a. UNPD20513 C17H24O5 308.1623739 -0.0911 2.78 1.575 5 1 72.83 5 2 22 0 InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9-10,14-16,18H,3,6-8H2,1-2,4H3/t9-,10+,14+,15-,16-/m0/s1 JKIKMDJRHDXNEW-FKFQURJGSA-N C[C@H](C[C@@H](C1=CC[C@H]2[C@H](C[C@@H]1C)OC(=O)C2=C)OC(=O)C)O NPC120662 n.a. UNPD7672 C34H54O8 590.3818687 -0.0998 4.32 7.975 8 2 127.2 10 4 42 1 InChI=1S/C34H54O8/c1-9-21(37)16-27(38)42-22-17-25-33(7)15-12-23-31(5,10-2)13-11-14-32(23,6)24(33)18-26(41-20(4)36)34(25,8)29(30(39)40)28(22)19(3)35/h21-26,28-29,37H,9-18H2,1-8H3,(H,39,40)/t21-,22+,23-,24+,25-,26-,28+,29+,31-,32-,33+,34+/m0/s1 VFBXOXMDEZSTGF-GFABKKOPSA-N CC[C@@H](CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]([C@@H]1C(=O)C)C(=O)O)(C)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CC)O NPC120664 n.a. UNPD200852 C29H42O4 454.3083098 2.1379 4.21 7.644 2 1 55.76 2 5 33 1 InChI=1S/C29H42O4/c1-17-14-20(31)15-19-16-23-28(6)11-8-21-26(3,4)24(32-18(2)30)10-12-27(21,5)22(28)9-13-29(23,7)33-25(17)19/h14-15,21-24,31H,8-13,16H2,1-7H3/t21-,22-,23-,24-,27-,28+,29-/m0/s1 XKVBAMSBWAVUFF-YZAHESNCSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@]2([C@H]1Cc1c(O2)c(C)cc(c1)O)C)C)C NPC120681 n.a. [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-2-ethoxyethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 11506072 18912 C37H50O21 830.2844586 -6.1521 3.22 -1.827 17 12 333.67 16 5 58 3 InChI=1S/C37H50O21/c1-3-51-24(17-6-8-19(41)21(43)11-17)14-52-35-31(50)34(33(23(13-39)55-35)56-25(44)9-5-16-4-7-18(40)20(42)10-16)58-36-30(49)28(47)32(15(2)53-36)57-37-29(48)27(46)26(45)22(12-38)54-37/h4-11,15,22-24,26-43,45-50H,3,12-14H2,1-2H3/b9-5+/t15-,22+,23+,24?,26+,27-,28-,29+,30+,31+,32-,33+,34+,35+,36-,37-/m0/s1 IARYPFMPULQNLA-XSZXOMTASA-N CCOC(c1ccc(c(c1)O)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O NPC120706 n.a. methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-(2-acetyloxyethyl)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 101967017 25036 C35H50O20 790.289544 -5.028 3.11 -0.805 20 8 296.12 16 5 55 3 InChI=1S/C35H50O20/c1-5-15-16(6-7-48-14(3)38)18(11-49-32(15)54-34-28(43)26(41)24(39)21(9-36)52-34)31(46)51-20-8-17-19(30(45)47-4)12-50-33(23(17)13(20)2)55-35-29(44)27(42)25(40)22(10-37)53-35/h5,11-13,15-17,20-29,32-37,39-44H,1,6-10H2,2-4H3/t13-,15+,16-,17+,20-,21+,22+,23+,24+,25+,26-,27-,28+,29+,32-,33-,34-,35-/m0/s1 HHQSMLRBHWUMDI-CEHDGGNPSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)CCOC(=O)C)C(=O)O[C@H]2C[C@H]3[C@@H]([C@H]2C)[C@@H](OC=C3C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC120730 n.a. 2,5-dimethoxy-3,6-bis(2-piperidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione 406189 C24H28N4O4S2 500.1551974 -1.4544 3 2.62 8 0 141.34 6 5 34 0 InChI=1S/C24H28N4O4S2/c1-31-21-17(15-13-25-23(33-15)27-9-5-3-6-10-27)20(30)22(32-2)18(19(21)29)16-14-26-24(34-16)28-11-7-4-8-12-28/h13-14H,3-12H2,1-2H3 DCJPNTNENANUPC-UHFFFAOYSA-N COC1=C(c2cnc(s2)N2CCCCC2)C(=O)C(=C(C1=O)c1cnc(s1)N1CCCCC1)OC NPC120736 n.a. UNPD138903 C36H50O18 770.2997148 -3.3429 3.44 -0.073 18 6 271.34 12 6 54 3 InChI=1S/C36H50O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h10,13-14,16,18-19,22-29,31,37,41-45H,8-9,11-12H2,1-7H3/t13-,14-,16-,18+,19+,22+,23-,24+,25+,26+,27+,28+,29-,31+,34-,35+,36-/m0/s1 RNORYGZHCHYTFY-UBSMTXPLSA-N OC[C@H]1O[C@@H](OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C[C@@H](C(OC(=O)C)(C)C)C)(OC4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC120737 n.a. methyl (6S)-1,6-dimethyl-10,11-dioxo-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-6-carboxylate 101493018 C20H20O5 340.1310737 -0.5911 3.11 2.639 5 0 69.67 2 4 25 0 InChI=1S/C20H20O5/c1-10-9-25-18-12-6-7-13-11(15(12)17(22)16(21)14(10)18)5-4-8-20(13,2)19(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3/t10?,20-/m0/s1 QRDSRFIUTJVJAD-IEOXRBHFSA-N COC(=O)[C@@]1(C)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OCC2C NPC120746 n.a. 10006896 C30H32O8 520.209718 -0.0634 3.88 6.095 2 0 81.68 7 5 38 1 InChI=1S/C30H32O8/c1-16-12-19-13-21(32-3)26(33-4)28(34-5)23(19)24-20(14-22-27(29(24)35-6)37-15-36-22)25(17(16)2)38-30(31)18-10-8-7-9-11-18/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25?/m0/s1 DKIOHPQGBJCENG-IAUYEHMKSA-N COc1c2OCOc2cc2c1c1c(C[C@@H]([C@@H](C2OC(=O)c2ccccc2)C)C)cc(c(c1OC)OC)OC NPC12075 n.a. 21596585 UNPD46381 C20H29NO7 395.1944023 -0.9635 2.78 1.008 8 1 102.37 3 3 28 0 InChI=1S/C20H29NO7/c1-5-20(25)10-12(2)19(4,28-13(3)22)17(23)26-11-14-6-8-21-9-7-15(16(14)21)27-18(20)24/h6,12,15-16,25H,5,7-11H2,1-4H3/t12-,15-,16-,19+,20+/m1/s1 IYLGZMTXKJYONK-OZZRQTCFSA-N CC[C@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3 NPC120753 n.a. 3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-5-methylidene-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid 5317772 8857 C31H48O5 500.3501746 1.3093 4.32 6.719 5 4 97.99 2 5 36 1 InChI=1S/C31H48O5/c1-18-14-31(7)19(20-15-28(4,25(35)36)24(34)16-27(18,20)3)8-9-22-26(2)12-11-23(33)29(5,17-32)21(26)10-13-30(22,31)6/h8,20-24,32-34H,1,9-17H2,2-7H3,(H,35,36) YQHCFCAPVCHMAL-UHFFFAOYSA-N OCC1(C)C(O)CCC2(C1CCC1(C2CC=C2C1(C)CC(=C)C1(C2CC(C(C1)O)(C)C(=O)O)C)C)C NPC120773 n.a. UNPD30112 C58H96O27 1224.613898 -7.8154 4.87 0.121 27 15 414.21 18 10 85 3 InChI=1S/C58H96O27/c1-22(21-75-51-44(70)41(67)37(63)32(18-59)79-51)10-15-58(74-7)23(2)35-31(85-58)17-30-28-9-8-26-16-27(11-13-56(26,5)29(28)12-14-57(30,35)6)78-55-50(84-52-45(71)40(66)36(62)24(3)76-52)49(39(65)34(20-61)81-55)83-53-47(73)43(69)48(25(4)77-53)82-54-46(72)42(68)38(64)33(19-60)80-54/h8,22-25,27-55,59-73H,9-21H2,1-7H3/t22-,23-,24-,25-,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47-,48-,49+,50-,51-,52+,53+,54+,55-,56+,57+,58+/m0/s1 SYSUVSWAEOKAPR-UAUVKVIMSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@@H](CO[C@H]3O[C@@H](CO)[C@@H]([C@H]([C@@H]3O)O)O)C)C)C2)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O NPC120775 n.a. non-2-en-1-ol 61896 C9H18O 142.1357652 -0.826 2.34 3.38 1 1 20.23 6 0 10 0 InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3 NSSALFVIQPAIQK-UHFFFAOYSA-N CCCCCCC=CCO NPC120781 n.a. UNPD206969 C44H58N2O18 902.368463 -4.4104 4.1 1.345 20 9 288.85 17 7 64 3 InChI=1S/C44H58N2O18/c1-5-20-22(26(39(55)57-3)18-59-41(20)63-43-37(53)35(51)33(49)30(16-47)61-43)11-13-46-14-12-24-23-9-7-8-10-28(23)45-32(24)29(46)15-25-21(6-2)42(60-19-27(25)40(56)58-4)64-44-38(54)36(52)34(50)31(17-48)62-44/h5-10,18-22,25,29-31,33-38,41-45,47-54H,1-2,11-17H2,3-4H3/t20-,21-,22+,25+,29+,30+,31+,33+,34+,35-,36-,37+,38+,41+,42+,43-,44-/m0/s1 LQIRTDPVBLPFPL-HMCPGHOPSA-N OC[C@H]1O[C@@H](O[C@H]2OC=C([C@@H]([C@@H]2C=C)CCN2CCc3c([C@H]2C[C@@H]2[C@H](C=C)[C@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[nH]c2c3cccc2)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC120784 n.a. 7-hydroxy-4-(7-hydroxy-6,8-dimethoxy-2-oxochromen-4-yl)-6,8-dimethoxychromen-2-one 11259276 UNPD171966 C22H18O10 442.0899968 -0.979 2.78 0.456 2 2 129.98 5 4 32 0 InChI=1S/C22H18O10/c1-27-13-5-11-9(7-15(23)31-19(11)21(29-3)17(13)25)10-8-16(24)32-20-12(10)6-14(28-2)18(26)22(20)30-4/h5-8,25-26H,1-4H3 SRXDLJDZODAADY-UHFFFAOYSA-N COc1cc2c(cc(=O)oc2c(c1O)OC)c1cc(=O)oc2c1cc(OC)c(c2OC)O NPC120785 n.a. 1-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-1H-indol-5-yl]-3-methylbut-2-en-1-one 10040533 UNPD114831 C18H23NO3 301.1677936 0.4508 3 2.159 4 3 73.32 5 2 22 0 InChI=1S/C18H23NO3/c1-11(2)7-16(20)12-5-6-15-14(8-12)13(10-19-15)9-17(21)18(3,4)22/h5-8,10,17,19,21-22H,9H2,1-4H3/t17-/m1/s1 DJXMVWXPGNIAEZ-QGZVFWFLSA-N CC(=CC(=O)c1ccc2c(c1)c(c[nH]2)C[C@H](C(O)(C)C)O)C NPC120801 n.a. 101588132 UNPD8492 C39H62O13 738.419042 -3.6049 4.32 2.967 13 7 196.99 6 8 52 2 InChI=1S/C39H62O13/c1-18-28-26(52-39(18)12-7-20(15-40)17-47-39)14-25-23-6-5-21-13-22(8-10-37(21,3)24(23)9-11-38(25,28)4)49-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)19(2)48-35/h5,18-20,22-36,40-46H,6-17H2,1-4H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 HPDZYSWVGJDTQF-SFYWSABLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)CO)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC120817 n.a. 193311 C19H24O6 348.1572885 -0.5111 2.89 -0.304 6 3 104.06 1 5 25 0 InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17?,18-,19?/m1/s1 JLJLRLWOEMWYQK-MCDMURCVSA-N OC(=O)[C@H]1[C@H]2C3([C@H]4C51CC(=C)[C@@](C5)(O)CC4)CC[C@@H]([C@]2(C)C(=O)O3)O NPC120828 n.a. UNPD1208 C14H20O4 252.1361591 0.498 2.56 0.852 4 1 63.6 2 2 18 0 InChI=1S/C14H20O4/c1-8-10(15)5-7-14(2)6-4-9(13(17)18-3)12(16)11(8)14/h9,12,16H,4-7H2,1-3H3/t9-,12-,14+/m1/s1 ROVPHHLNVRMBKA-IUPBHXKESA-N COC(=O)[C@@H]1CC[C@@]2(C(=C(C)C(=O)CC2)[C@@H]1O)C NPC120833 n.a. MOL005312 C12H24N4O7 336.1644991 -3.9545 1.57 -3.775 11 9 201.38 9 1 23 2 InChI=1S/C12H24N4O7/c13-11(14)15-3-1-2-6(10(20)21)16-5-12(22)9(19)8(18)7(17)4-23-12/h6-9,16-19,22H,1-5H2,(H,20,21)(H4,13,14,15)/t6-,7-,8-,9+,12-/m1/s1 DLFIWFDONDYZKI-BSPPWYPYSA-N NC(=N)NCCC[C@H](C(=O)O)NC[C@@]1(O)OC[C@H]([C@H]([C@@H]1O)O)O NPC120837 n.a. (1R,4S,5S)-4,6,6-trimethylbicyclo[3.1.1]heptane 91015300 C10H18 138.1408506 1.2808 2.56 5.143 0 0 0 0 1 10 1 InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8+,9-/m0/s1 XOKSLPVRUOBDEW-YIZRAAEISA-N C[C@H]1CC[C@@H]2C[C@@H]1C2(C)C NPC12084 n.a. UNPD168859 C17H23NO9S 417.1093523 -1.6192 2.12 -1.627 10 6 194.57 4 3 28 1 InChI=1S/C17H23NO9S/c1-17(2)6(3-7(20)9-13(17)28-15(25)14(24)18-9)5-26-16-12(23)11(22)10(21)8(4-19)27-16/h3,8,10-12,15-16,19,21-23,25H,4-5H2,1-2H3,(H,18,24)/t8-,10-,11+,12-,15-,16-/m1/s1 DHXNDDNJEXEDPM-HWFUTELASA-N OC[C@H]1O[C@@H](OCC2=CC(=O)C3=C(C2(C)C)S[C@H](C(=N3)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC120858 n.a. 2-[(2R,7R,8S,8aR)-7-hydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]propane-1,2-diol 11425333 3110 C15H26O3 254.1881947 -0.7354 2.78 1.058 3 3 60.69 2 2 18 0 InChI=1S/C15H26O3/c1-10-13(17)7-6-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h4,10,12-13,16-18H,5-9H2,1-3H3/t10-,12-,13-,14-,15?/m1/s1 NNTOBXLJHWUJOK-RKHBJWJHSA-N OCC([C@@H]1CC=C2[C@@](C1)(C)[C@H](C)[C@@H](CC2)O)(O)C NPC120867 n.a. (1R,4R)-1-methyl-4-propan-2-ylcyclohex-2-en-1-ol 122485 ZINC000006020304 40705 C10H18O 154.1357652 0.9401 2.45 2.77 1 1 20.23 1 1 11 0 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10+/m1/s1 IZXYHAXVIZHGJV-ZJUUUORDSA-N CC([C@H]1CC[C@@](C=C1)(C)O)C NPC120872 n.a. UNPD139079 C37H50O18 782.2997148 -3.2001 3.55 -0.207 18 6 271.34 12 6 55 3 InChI=1S/C37H50O18/c1-8-16(34(4,5)55-15(3)39)10-21(40)54-26-28-36-13-50-37(28,33(48)49-7)30(46)25(44)27(36)35(6)17(11-20(36)53-31(26)47)14(2)9-18(29(35)45)51-32-24(43)23(42)22(41)19(12-38)52-32/h9-10,14,17,19-20,22-28,30,32,38,41-44,46H,8,11-13H2,1-7H3/b16-10+/t14-,17+,19-,20-,22-,23+,24-,25-,26-,27-,28-,30+,32-,35+,36-,37+/m1/s1 SIGXVQKHJRGSMJ-OTZAXCGASA-N OC[C@H]1O[C@@H](OC2=C[C@@H](C)[C@H]3[C@@](C2=O)(C)[C@H]2[C@@H](O)[C@H](O)[C@@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)/C=C(/C(OC(=O)C)(C)C)\CC)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC120889 n.a. MOL006965 C40H75NO9 713.544183 -7.5228 4.76 11.829 10 7 172.43 32 1 50 3 InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19-,28-26+/t32-,33+,34+,35+,36+,37-,38+,40-/m0/s1 HOMYIYLRRDTKAA-YZOPITLBSA-N CCCCCCCCCCCCCC[C@H](C(=N[C@H]([C@@H](/C=C/CC/C=C\CCCCCCCCC)O)CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC12090 n.a. (2,4-dihydroxy-5-methoxyphenyl)-phenylmethanone 85777815 C14H12O4 244.0735589 -1.2362 2.56 3.103 1 2 66.76 3 2 18 0 InChI=1S/C14H12O4/c1-18-13-7-10(11(15)8-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3 QFTQNXHKVZBJIU-UHFFFAOYSA-N COc1cc(c(cc1O)O)C(=O)c1ccccc1 NPC120900 n.a. 7-(3,7-dimethylocta-2,6-dienoxy)-8-methoxychromen-2-one 233381 UNPD217827 C20H24O4 328.1674592 2.8641 3.22 4.63 1 0 44.76 7 2 24 0 InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h6,8-12H,5,7,13H2,1-4H3 MJWGWXGEAHRWOV-UHFFFAOYSA-N COc1c(OCC=C(CCC=C(C)C)C)ccc2c1oc(=O)cc2 NPC120902 n.a. 1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid 101232217 C19H22O8S 410.1035387 -2.7905 2.56 1.237 4 5 160.74 9 2 28 0 InChI=1S/C19H22O8S/c20-14(5-1-12-3-7-16(21)18(23)9-12)11-15(28(25,26)27)6-2-13-4-8-17(22)19(24)10-13/h3-4,7-10,15,21-24H,1-2,5-6,11H2,(H,25,26,27) IMDXRLLSWYZMEN-UHFFFAOYSA-N O=C(CC(S(=O)(=O)O)CCc1ccc(c(c1)O)O)CCc1ccc(c(c1)O)O NPC120913 n.a. UNPD88526 C47H78O18 930.5188157 -4.4729 4.65 3.265 18 12 298.14 10 8 65 2 InChI=1S/C47H78O18/c1-42(2)13-14-47(21-51)23(15-42)22-7-8-28-43(3)11-10-30(44(4,20-50)27(43)9-12-45(28,5)46(22,6)16-29(47)52)64-41-38(65-40-37(59)35(57)32(54)25(18-49)62-40)33(55)26(19-60-41)63-39-36(58)34(56)31(53)24(17-48)61-39/h7,23-41,48-59H,8-21H2,1-6H3/t23-,24+,25+,26-,27+,28+,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,43-,44-,45+,46+,47+/m0/s1 UILDYBOCDHOXTJ-NRLASKGDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC120914 n.a. ZINC000095909890 C12H18O3 210.1255944 -0.9833 2.45 0.868 3 0 27.69 0 3 15 0 InChI=1S/C12H18O3/c1-12(2)14-6-8-5-11-9(3-4-13-11)10(8)7-15-12/h5,9-11H,3-4,6-7H2,1-2H3/t9-,10+,11+/m1/s1 UXKOWMPKVXZERP-VWYCJHECSA-N CC1(C)OC[C@H]2C(=C[C@H]3[C@@H]2CCO3)CO1 NPC120921 n.a. ZINC000014722155 C14H18O3 234.1255944 1.0534 2.67 1.956 3 3 60.69 5 0 17 0 InChI=1S/C14H18O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,8,11,13-17H,6,9,12H2,1H3/b3-2+,11-8+/t13-,14+/m1/s1 RKOQCMNXJZJWBU-NTYHUXEWSA-N C/C=C/C#CC#C[C@H]([C@H](/C=C/CCCO)O)O NPC120935 n.a. 2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-3-carboxylic acid 46210586 UNPD40718 C25H26O6 422.1729386 1.98 3.55 4.072 2 4 111.13 6 3 31 0 InChI=1S/C25H26O6/c1-13(2)5-7-15-11-18(21(28)12-20(15)27)24-22(25(29)30)17-9-10-19(26)16(23(17)31-24)8-6-14(3)4/h5-6,9-12,26-28H,7-8H2,1-4H3,(H,29,30) JMORUTGUQMSNPM-UHFFFAOYSA-N CC(=CCc1cc(c(cc1O)O)c1oc2c(c1C(=O)O)ccc(c2CC=C(C)C)O)C NPC120942 n.a. (2S)-1-methylpyrrolidin-1-ium-2-carboxylate 6951137 UNPD173258 C6H11NO2 129.0789786 -0.8458 1.79 0.054 3 1 40.54 1 1 9 0 InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 CWLQUGTUXBXTLF-YFKPBYRVSA-N CN1CCC[C@H]1C(=O)O NPC120944 n.a. 1,1,1,2,2-pentadeuterio-2-ethylsulfanylethane 143783 5502 C4H10S 90.05032132 1.296 1.79 2.027 0 0 25.3 2 0 5 0 InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3/i1D3,3D2 LJSQFQKUNVCTIA-WNWXXORZSA-N CCSC(C([2H])([2H])[2H])([2H])[2H] NPC120955 n.a. 10328784 31350 C51H84O24 1080.535254 -7.4131 4.43 -0.716 24 14 375.52 12 10 75 3 InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20+,21?,22?,23?,24?,25-,26-,27?,28-,29-,30-,31-,32?,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49-,50+,51-/m1/s1 ZQEKBPUAGJKEQO-RTBHSVIDSA-N OC[C@H]1O[C@@H](OC2CC[C@]3([C@H](C2)[C@H](O)CC2C3CC[C@]3(C2CC2C3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC120958 n.a. 16126804 32744 C35H44O16 720.2629353 -2.5603 3.55 -0.683 16 3 215.34 10 8 51 1 InChI=1S/C35H44O16/c1-8-15(2)24(38)49-18-12-19(48-16(3)36)32(26(39)43-6)13-46-21-22(32)31(18)14-47-34(42,27(40)44-7)25(31)29(4,23(21)37)35-20-11-17(30(35,5)51-35)33(41)9-10-45-28(33)50-20/h8-10,17-23,25,28,37,41-42H,11-14H2,1-7H3/b15-8+/t17-,18-,19-,20+,21-,22-,23-,25+,28+,29-,30+,31+,32+,33+,34+,35+/m1/s1 FTNJWQUOZFUQQJ-UZTPERQESA-N C/C=C(/C(=O)O[C@@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C NPC120962 n.a. MOL005868 C35H60O6 576.4389896 -0.4469 4.65 10.487 6 4 99.38 9 5 41 1 InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22+,24+,25-,26+,27+,28-,29+,30+,31-,32+,33+,34+,35+/m1/s1 NPJICTMALKLTFW-HFDRRDQVSA-N CC[C@H](C(C)C)CC[C@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)C NPC120989 n.a. 100917666 ZINC000095914576 C25H41NO8 483.2832173 -4.0185 3.22 -1.247 9 4 121.08 6 6 34 0 InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22+,23+,24-,25+/m1/s1 WZGCQIYOKDLWMF-IEGLVABNSA-N COC[C@@]12CN(CC)[C@H]3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3O)([C@H](C2)OC)O)O)[C@H](C[C@H]1O)OC NPC121012 n.a. UNPD215787 C10H16O 152.1201151 2.5205 2.45 2.14 1 1 20.23 4 0 11 0 InChI=1S/C10H16O/c1-5-9(4)6-7-10(11)8(2)3/h5-6,10-11H,1-2,7H2,3-4H3/t10-/m1/s1 TYDDWHVJHGIJCW-SNVBAGLBSA-N C=CC(=CC[C@H](C(=C)C)O)C NPC121017 n.a. UNPD40682 C53H90O21 1062.59746 -3.5639 4.98 4.361 21 13 336.83 15 8 74 3 InChI=1S/C53H90O21/c1-24(2)10-9-16-53(66,23-68-46-41(64)39(62)36(59)29(20-54)70-46)27-13-18-51(7)26(27)11-12-32-50(6)17-15-33(49(4,5)31(50)14-19-52(32,51)8)72-48-44(74-47-42(65)38(61)34(57)25(3)69-47)43(37(60)30(21-55)71-48)73-45-40(63)35(58)28(56)22-67-45/h10,25-48,54-66H,9,11-23H2,1-8H3/t25-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46-,47+,48-,50+,51+,52+,53+/m0/s1 XJWAAYKMTSFPQJ-UMNKZLHBSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@@H]3[C@@]2(C)CC[C@H]3[C@](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O NPC121022 n.a. UNPD188541 C58H98O26 1210.634633 -5.1782 4.98 1.622 26 16 415.98 17 9 84 3 InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-52-47(74)42(69)39(66)30(81-52)22-76-49-45(72)40(67)31(23-77-49)80-50-44(71)36(63)27(62)21-75-50)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)82-53-48(43(70)38(65)29(20-60)79-53)83-51-46(73)41(68)37(64)28(19-59)78-51/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,55+,56+,57-,58+/m1/s1 KVMXBSSOCCPAOR-DMKPBYKFSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@H]3C[C@H](O)[C@@H]3[C@@]2(C)CC[C@H]3[C@@](O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O NPC121030 n.a. UNPD71029 C44H64O24 976.3787529 -2.722 3.66 -1.214 24 14 391.2 20 4 68 3 InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37-,38+,41-,42-,43+,44-/m0/s1 SEBIKDIMAPSUBY-OQHQQNNESA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C(=O)O[C@@H]3O[C@H](CO[C@H]4O[C@@H](CO)[C@@H]([C@H]([C@@H]4O)O)O)[C@H]([C@@H]([C@H]3O)O)O)\C)\C)/C)/C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC121055 n.a. 3-ethyl-2-hydroxycyclopent-2-en-1-one 62752 UNPD13636 C7H10O2 126.0680796 -0.1506 2.01 0.9 2 1 37.3 1 1 9 0 InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h9H,2-4H2,1H3 JHWFWLUAUPZUCP-UHFFFAOYSA-N CCC1=C(O)C(=O)CC1 NPC121074 n.a. 2,3-dimethylpent-2-ene 25403 MOL010754 C7H14 98.10955045 2.3095 2.23 2.898 0 0 0 1 0 7 0 InChI=1S/C7H14/c1-5-7(4)6(2)3/h5H2,1-4H3 WFHALSLYRWWUGH-UHFFFAOYSA-N CCC(=C(C)C)C NPC121081 n.a. (2S,3R,4S,5S,6R)-2-[2-[1-hydroxy-3-(3-hydroxy-5-methoxyphenyl)propan-2-yl]-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 102473624 C26H34O11 522.2101119 -3.1856 3.11 0.465 7 7 178.53 11 3 37 2 InChI=1S/C26H34O11/c1-34-18-8-15(7-17(30)11-18)6-16(12-28)19-9-14(4-3-5-27)10-20(35-2)25(19)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-4,7-11,16,21-24,26-33H,5-6,12-13H2,1-2H3/b4-3+/t16?,21-,22-,23+,24-,26+/m1/s1 REANNYKUXJMZAD-JZSZQNKASA-N OC/C=C/c1cc(OC)c(c(c1)C(Cc1cc(O)cc(c1)OC)CO)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC121091 n.a. 5318843 12275 C27H43NO3 429.3242942 -1.0744 3.99 2.75 4 3 63.93 0 6 31 0 InChI=1S/C27H43NO3/c1-14-10-22(30)25-15(2)18-6-7-19-20-5-4-16-11-17(29)8-9-27(16,3)24(20)26(31)23(19)21(18)13-28(25)12-14/h14-19,21-23,25-26,29-31H,4-13H2,1-3H3/t14-,15-,16-,17+,18?,19?,21-,22?,23?,25?,26?,27+/m1/s1 FDIPAIOIWFYCSP-XXUILJQXSA-N O[C@H]1CC[C@]2([C@@H](C1)CCC1=C2C(O)C2C1CCC1[C@H]2CN2C[C@H](C)CC(C2[C@@H]1C)O)C NPC121098 n.a. (1R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene 12306046 ZINC000083260318 C15H24 204.1878008 2.407 3.11 5.897 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m1/s1 QMAYBMKBYCGXDH-KFWWJZLASA-N CC1=C[C@@H]2[C@H](CC1)C(=CC[C@@H]2C(C)C)C NPC121126 n.a. 1,8,9-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one 6325048 ZINC000038321689 5101 C21H18O12 462.079826 -3.8333 2.45 -0.653 6 7 199.51 3 5 33 1 InChI=1S/C21H18O12/c22-5-13-16(26)17(27)18(28)21(33-13)30-6-1-10(25)15-12(2-6)32-20(29)14-7-3-8(23)9(24)4-11(7)31-19(14)15/h1-4,13,16-18,21-28H,5H2/t13-,16-,17+,18-,21-/m1/s1 HKFFFIWYFPSUML-GUFUGUNKSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(=O)c2c3oc3c2cc(c(c3)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC121133 n.a. 4,5-dihydroxy-10-oxo-9-(2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl)-9H-anthracene-2-carboxylic acid 5320957 18741 C30H20O9 524.1107322 -2.4299 3.77 3.001 4 6 172.59 2 6 39 1 InChI=1S/C30H20O9/c1-11-5-15-23(17-9-13(31)10-21(35)27(17)29(37)25(15)19(33)6-11)22-14-3-2-4-18(32)24(14)28(36)26-16(22)7-12(30(38)39)8-20(26)34/h2-10,22-23,31-35H,1H3,(H,38,39) RRIVQXPGYSPESH-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(C1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O)c1c(C2=O)c(O)cc(c1)O NPC121151 n.a. UNPD139832 C47H76O17 912.508251 -3.3484 4.76 4.915 17 10 274.75 9 8 64 2 InChI=1S/C47H76O17/c1-22-30(51)33(54)35(56)38(60-22)63-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,17-15-45(23,46)6)41(58)64-39-36(57)34(55)32(53)26(19-48)61-39/h8,22,24-40,48-57H,9-21H2,1-7H3/t22-,24+,25-,26-,27+,28+,29-,30-,31+,32-,33+,34+,35-,36-,37-,38+,39+,40+,43-,44-,45+,46+,47+/m0/s1 NXJMINIPVKJRHD-KFYUWAKTSA-N OC[C@@H]1O[C@H](OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)CO)O[C@H]4OC[C@@H]([C@H]([C@@H]4O[C@H]4O[C@@H](C)[C@@H]([C@H]([C@@H]4O)O)O)O)O)[C@H]3CC(CC2)(C)C)C)[C@H]([C@@H]([C@H]1O)O)O NPC121152 n.a. (1R,3aR,4S,7R,8aR)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol 11241546 17587 C15H26O 222.1983655 1.1481 3 4.626 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h11-14,16H,1,5-9H2,2-4H3/t11-,12-,13-,14-,15+/m1/s1 VYOZKWKETGHHDW-RYPNDVFKSA-N C[C@@H]1CC[C@@H]2[C@@H]1C[C@@H](CC[C@]2(C)O)C(=C)C NPC121159 n.a. (2S,4aS,4bR,6S,7R,10aS)-7-ethenyl-2,6-dihydroxy-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one 44448241 ZINC000029042267 C20H30O3 318.2194948 1.393 3.33 3.46 3 2 57.53 1 3 23 0 InChI=1S/C20H30O3/c1-6-19(4)10-12-7-8-15-18(2,3)17(23)14(21)11-20(15,5)13(12)9-16(19)22/h6,10,13,15-17,22-23H,1,7-9,11H2,2-5H3/t13-,15-,16+,17-,19-,20+/m1/s1 OKNGHMJLXXXEEZ-UMYDBDEDSA-N C=C[C@]1(C)C=C2CC[C@H]3[C@@]([C@@H]2C[C@@H]1O)(C)CC(=O)[C@H](C3(C)C)O NPC121162 n.a. (4S,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one 15559350 UNPD122010 C30H50O 426.3861662 3.2175 4.65 12.613 1 0 17.07 0 5 31 1 InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23+,24-,26-,27-,28+,29-,30+/m1/s1 OFMXGFHWLZPCFL-ACRUQRPVSA-N O=C1CC[C@@H]2[C@]([C@@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C NPC121171 n.a. UNPD148029 C20H20O12 452.0954761 -3.6162 2.34 0.157 8 7 203.44 7 3 32 1 InChI=1S/C20H20O12/c21-10-3-1-8(2-4-10)19(29)32-20-17(27)16(26)15(25)13(31-20)7-30-18(28)9-5-11(22)14(24)12(23)6-9/h1-6,13,15-17,20-27H,7H2/t13-,15-,16+,17-,20+/m1/s1 BHSFXHMEMNALHW-RGCXKDKSSA-N Oc1ccc(cc1)C(=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC121205 n.a. UNPD107387 C47H72O19 940.4667801 -4.8523 4.54 1.014 19 5 238.21 11 9 66 2 InChI=1S/C47H72O19/c1-21-41(64-36-17-31(55-7)43(23(3)60-36)66-45-40(52)39(51)38(50)32(18-48)63-45)29(49)15-34(58-21)65-42-22(2)59-35(16-30(42)54-6)61-26-12-13-46(4)25(14-26)9-10-27-28(46)11-8-24-19-56-47(5)37(24)33(20-57-47)62-44(27)53/h9,19,21-23,26-43,45,48-52H,8,10-18,20H2,1-7H3/t21-,22-,23-,26+,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43-,45+,46+,47+/m1/s1 KKNUBUWZXRGNFT-VWZNELNQSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@@H]3CCC3=CO[C@@]5([C@H]3[C@H](OC4=O)CO5)C)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC121236 n.a. 2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-5-methoxy-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)chromen-4-one 5319696 31648 C26H28O7 452.1835032 0.3949 3.55 4.848 2 4 116.45 7 3 33 0 InChI=1S/C26H28O7/c1-13(2)6-7-15(14(3)4)10-18-20(29)12-21(32-5)22-23(30)24(31)26(33-25(18)22)17-9-8-16(27)11-19(17)28/h6,8-9,11-12,15,27-29,31H,3,7,10H2,1-2,4-5H3 KNDDWJXDRIODRW-UHFFFAOYSA-N COc1cc(O)c(c2c1c(=O)c(c(o2)c1ccc(cc1O)O)O)CC(C(=C)C)CC=C(C)C NPC121241 n.a. UNPD132664 C10H13N5O3 251.1018393 -2.1479 1.68 -0.067 8 4 121.37 2 2 18 0 InChI=1S/C10H13N5O3/c1-3-4(16)5-9(18)15(2)7-6(12-5)8(17)14-10(11)13-7/h4,16H,3H2,1-2H3,(H3,11,13,14,17)/t4-/m1/s1 AZVYLZYXTPBVOS-SCSAIBSYSA-N CC[C@H](c1nc2c(O)nc(=N)[nH]c2n(c1=O)C)O NPC121255 n.a. (Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldec-7-enamide 13923918 C19H29NO3 319.2147438 -0.3392 3.11 5.22 2 2 62.05 10 1 23 1 InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7- JKIHLSTUOQHAFF-CLFYSBASSA-N COc1cc(CN=C(CCCCC/C=C\C(C)C)O)ccc1O NPC121260 n.a. 21672113 UNPD80580 C32H47BrO10 670.2352598 0.1898 3.77 4.451 9 3 140.98 7 4 43 0 InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)21-9-10-22(33)23(35)12-21)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1 YTEIBWLHCKUPNQ-BEDNPZBZSA-N CO[C@H](c1ccc(c(c1)O)Br)CC[C@@H]([C@H]1O[C@@]23C[C@@H]([C@@H]1C)OC(=O)C[C@@H](OC(=O)C[C@@](O2)(O)[C@@H](CC3(C)C)C)[C@H](O)C)C NPC121263 n.a. [7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate 5317994 31070 C20H31NO8 413.204967 2.67 7 3 130.36 9 2 29 0 InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6- KDJGEXAPDZNXSD-SDQBBNPISA-N C/C=C(\C(=O)OC1CCN2(=O)C1C(=CC2)COC(=O)C(C(O)(C)C)(C(O)C)O)/C NPC121264 n.a. 5321907 21228 C36H38N2O5 578.2780723 -0.4686 4.65 5.255 2 3 83.42 2 6 43 1 InChI=1S/C36H38N2O5/c1-38-13-11-24-19-34(42-3)36(40)28-18-25-17-23-10-12-37-29(27(23)20-32(25)41-2)14-22-6-9-31(39)33(16-22)43-26-7-4-21(5-8-26)15-30(38)35(24)28/h4-9,16-17,19-20,29-30,37,39-40H,10-15,18H2,1-3H3/t29-,30+/m1/s1 QDRZXFIVQYPSTN-IHLOFXLRSA-N COc1cc2c3cc1Cc1c4c(CCN([C@H]4Cc4ccc(Oc5cc(C[C@H]2NCC3)ccc5O)cc4)C)cc(c1O)OC NPC121266 n.a. UNPD49324 C24H24O12 504.1267762 -3.8283 2.78 0.688 8 6 192.44 7 4 36 1 InChI=1S/C24H24O12/c1-10(33-24-22(31)21(30)20(29)18(9-25)36-24)23(32)34-13-6-14(27)19-15(28)8-16(35-17(19)7-13)11-2-4-12(26)5-3-11/h2-8,10,18,20-22,24-27,29-31H,9H2,1H3/t10-,18-,20-,21+,22-,24-/m1/s1 FOVBAKMOOZZENK-BICRUGHRSA-N OC[C@H]1O[C@@H](O[C@@H](C(=O)Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC121270 n.a. (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 12943207 UNPD27881 C29H46O 410.3548661 2.3778 4.54 11.47 1 0 17.07 6 4 30 1 InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,18-21,24-27H,7-9,12-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 KEAZWUZFBSXOMV-XJZKHKOHSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)C NPC121277 n.a. (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione 12114762 UNPD125564 C20H26O3 314.1881947 0.4635 3.33 5.161 2 1 54.37 1 3 23 1 InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,18,21H,6-8H2,1-5H3/t18-,20-/m1/s1 KVTOPOITUALWOF-UYAOXDASSA-N O=C1C(=O)c2cc(C(C)C)c(cc2[C@@]2([C@H]1C(C)(C)CCC2)C)O NPC121307 n.a. 2-methoxy-1H-pyrrole 13795010 28799 C5H7NO 97.05276384 -0.4722 1.79 0.878 1 1 25.02 1 1 7 0 InChI=1S/C5H7NO/c1-7-5-3-2-4-6-5/h2-4,6H,1H3 FYXXJXKLTCPPHW-UHFFFAOYSA-N COc1ccc[nH]1 NPC121319 n.a. UNPD180134 C22H26O8 418.1627678 -1.6144 3 0.292 4 2 102.44 9 4 30 0 InChI=1S/C22H26O8/c1-25-13-5-11(21(23)17-9-29-17)6-14(26-2)19(13)20-15(27-3)7-12(8-16(20)28-4)22(24)18-10-30-18/h5-8,17-18,21-24H,9-10H2,1-4H3/t17-,18-,21-,22+/m1/s1 FQTWUNWPYHHEKJ-YHBROIRLSA-N COc1cc(cc(c1c1c(OC)cc(cc1OC)[C@@H]([C@@H]1OC1)O)OC)[C@H]([C@@H]1OC1)O NPC121322 n.a. (1aS,4aS,7S,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 177445 UNPD74600 C15H24 204.1878008 2.1549 3.11 6.544 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-/m0/s1 ITYNGVSTWVVPIC-NDKCEZKHSA-N C[C@H]1CC[C@H]2[C@H]1[C@@H]1[C@@H](C1(C)C)CCC2=C NPC121332 n.a. tritriacontane-12,14-dione 71373292 UNPD188412 C33H64O2 492.4906313 -7.8086 4.87 15.531 2 0 34.14 30 0 35 2 InChI=1S/C33H64O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-33(35)31-32(34)29-27-25-23-21-12-10-8-6-4-2/h3-31H2,1-2H3 IXYSMBBIFVNPAB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCC NPC121334 n.a. 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 185958 ZINC000137750365 C26H28O14 564.1479056 -5.8452 2.78 -2.34 10 10 247.06 4 5 40 1 InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13-,17+,18-,21+,22-,23-,25+,26+/m1/s1 MMDUKUSNQNWVET-MCIQUCDDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)c2c(c1O)c(=O)cc(o2)c1ccc(cc1)O NPC121346 n.a. ZINC000095910538 C18H26O12 434.1424263 -3.9555 2.12 -1.976 9 7 187.76 6 3 30 1 InChI=1S/C18H26O12/c1-26-10-4-7(2-3-8(10)19)29-18-16(25)14(23)13(22)11(30-18)6-28-17-15(24)12(21)9(20)5-27-17/h2-4,9,11-25H,5-6H2,1H3/t9-,11-,12+,13-,14+,15-,16-,17-,18-/m1/s1 GSZHLMQLGPEBEJ-PSYZRBJFSA-N COc1cc(ccc1O)O[C@@H]1O[C@H](CO[C@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC121354 n.a. 4-hydroxy-9,10-dioxoanthracene-2-carboxylic acid 179447 ZINC000006117133 C15H8O5 268.0371734 -1.2277 2.56 1.926 4 2 91.67 1 3 20 0 InChI=1S/C15H8O5/c16-11-6-7(15(19)20)5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,16H,(H,19,20) ICBHXKIMYNFEIB-UHFFFAOYSA-N Oc1cc(cc2c1C(=O)c1ccccc1C2=O)C(=O)O NPC12136 n.a. 4-[(E)-3-methyl-4-(3-prop-1-en-2-yloxiran-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one 5319014 1279 C21H20O5 352.1310737 1.849 3.22 2.716 2 0 61.2 6 4 26 0 InChI=1S/C21H20O5/c1-12(2)20-18(26-20)10-13(3)6-8-24-21-14-4-5-19(22)25-17(14)11-16-15(21)7-9-23-16/h4-7,9,11,18,20H,1,8,10H2,2-3H3/b13-6+ RHKSSBBUZBOFLR-AWNIVKPZSA-N C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CC1OC1C(=C)C NPC121364 n.a. UNPD61960 C19H22O6 346.1416384 0.6655 2.89 3.133 4 1 82.06 4 3 25 0 InChI=1S/C19H22O6/c1-10(2)9-14(21)24-17-15-12(25-19(3,4)18(17)22)7-5-11-6-8-13(20)23-16(11)15/h5-8,10,17-18,22H,9H2,1-4H3/t17-,18-/m1/s1 IQVBHJMBBBNYAR-QZTJIDSGSA-N CC(CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C)C NPC12137 n.a. hexadec-2-enoic acid 152802 C16H30O2 254.2245802 -2.7398 3 7.459 2 1 37.3 13 0 18 2 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h14-15H,2-13H2,1H3,(H,17,18) ZVRMGCSSSYZGSM-UHFFFAOYSA-N CCCCCCCCCCCCCC=CC(=O)O NPC121372 n.a. 9874083 20373 C27H22O18 634.0806139 -5.5485 2.45 -1.35 9 11 310.66 3 5 45 1 InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27?/m1/s1 FYIJLTSMNXUNLT-RVKTWDRCSA-N O[C@H]1C(O[C@H]2[C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC121373 n.a. 1-methyl-3-propan-2-ylbenzene 10812 ZINC000001699438 40460 C10H14 134.1095504 1.2149 2.56 5.785 0 0 0 1 1 10 1 InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3 XCYJPXQACVEIOS-UHFFFAOYSA-N Cc1cccc(c1)C(C)C NPC121395 n.a. UNPD182653 C26H34O10 506.2151973 0.6052 3.22 0.527 10 2 145.66 11 3 36 1 InChI=1S/C26H34O10/c1-16(21(30)34-15-19(29)14-27)6-5-10-24(3)20-9-12-25(23(32)36-24)11-7-18(22(31)33-4)8-13-26(20,25)35-17(2)28/h5-7,10,19-20,27,29H,8-9,11-15H2,1-4H3/b10-5+,16-6+/t19-,20+,24-,25-,26+/m1/s1 JBUYSOIWVUUQEY-RFBFNNCJSA-N OC[C@H](COC(=O)/C(=C/C=C/[C@@]1(C)OC(=O)[C@]23[C@@]([C@H]1CC2)(CCC(=CC3)C(=O)OC)OC(=O)C)/C)O NPC121411 n.a. 5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-2-(4-hydroxyphenyl)chromen-4-one 503734 ZINC000095910034 C27H28O13 560.152991 -4.8336 3 -0.516 9 7 212.67 4 5 40 1 InChI=1S/C27H28O13/c1-9-20(32)23(35)26(40-27-24(36)22(34)19(31)10(2)38-27)25(37-9)18-14(30)8-16-17(21(18)33)13(29)7-15(39-16)11-3-5-12(28)6-4-11/h3-10,19-20,22,24-28,30-34,36H,1-2H3/t9-,10-,19-,20-,22+,24+,25+,26-,27-/m0/s1 KCQFNIYRJNSNLG-MTJGCPMUSA-N Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)[C@H]1O[C@@H](C)[C@@H](C(=O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC121439 n.a. methyl (3R,4R,4aS,7R,7aR)-3-hydroxy-4'-[(1S)-1-hydroxyethyl]-5'-oxospiro[3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate 123964288 UNPD204202 C15H18O7 310.1052529 -1.0399 2.34 0.238 7 2 102.29 3 3 22 0 InChI=1S/C15H18O7/c1-7(16)9-5-15(22-12(9)17)4-3-8-10(15)6-21-14(19)11(8)13(18)20-2/h3-5,7-8,10-11,14,16,19H,6H2,1-2H3/t7-,8-,10-,11-,14+,15+/m0/s1 LZSHEGYGSMDOTG-NLETUJQWSA-N COC(=O)[C@H]1[C@H](O)OC[C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)[C@@H](O)C NPC121466 n.a. ethyl 9-(2,5-dihydroxyphenyl)nonanoate 91544169 UNPD195747 C17H26O4 294.1831093 -2.2898 2.89 4.404 2 2 66.76 11 1 21 1 InChI=1S/C17H26O4/c1-2-21-17(20)10-8-6-4-3-5-7-9-14-13-15(18)11-12-16(14)19/h11-13,18-19H,2-10H2,1H3 HFWXFODSEPKDFR-UHFFFAOYSA-N CCOC(=O)CCCCCCCCc1cc(O)ccc1O NPC121497 n.a. hexacosyl hexacosanoate 5315796 ZINC000062239102 3436 C52H104O2 760.8036326 -13.4781 6.96 27.449 2 0 26.3 50 0 54 2 InChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3 QZZYOHURAFAUTB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC NPC121509 n.a. UNPD3864 C51H82O22 1046.529774 -6.2105 4.65 0.167 22 12 335.06 11 10 73 3 InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-46-40(62)36(58)44(30(17-53)68-46)72-48-41(63)37(59)43(31(18-54)69-48)71-45-39(61)35(57)42(22(3)65-45)70-47-38(60)34(56)33(55)29(16-52)67-47/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21-,22+,24+,25+,26-,27-,28-,29+,30+,31+,32-,33+,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46+,47-,48-,49+,50-,51+/m1/s1 CSKVEZFPIMVVJA-PMAKAODSSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@H]4[C@H]3CC[C@@]3([C@@H]4C[C@@H]4[C@H]3[C@@H](C)[C@@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O NPC121539 n.a. 6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-one 610097 ZINC000004324103 C11H13NO3 207.0895433 -0.1422 2.23 1.19 2 1 51.05 2 2 15 0 InChI=1S/C11H13NO3/c1-14-9-5-7-3-4-12-11(13)8(7)6-10(9)15-2/h5-6H,3-4H2,1-2H3,(H,12,13) MQKFSXLBPPCAGR-UHFFFAOYSA-N COc1cc2C(=NCCc2cc1OC)O NPC12154 n.a. (5Z,11Z)-icosa-5,11-dienoic acid 13751478 C20H36O2 308.2715304 -0.7877 3.44 8.814 2 1 37.3 16 0 22 2 InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,15-16H,2-8,11-14,17-19H2,1H3,(H,21,22)/b10-9-,16-15- RCYNQXHBZULXMM-GJWNNSPJSA-N CCCCCCCC/C=C\CCCC/C=C\CCCC(=O)O NPC121549 n.a. dicyclohexylmethanone 8403 C13H22O 194.1670653 -1.2588 2.78 4.011 1 0 17.07 2 2 14 0 InChI=1S/C13H22O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-12H,1-10H2 TWXWPPKDQOWNSX-UHFFFAOYSA-N O=C(C1CCCCC1)C1CCCCC1 NPC121560 n.a. UNPD221783 C21H20O9 416.1107322 -3.1711 2.78 1.633 6 5 145.91 4 4 30 0 InChI=1S/C21H20O9/c22-9-16-18(25)19(26)20(27)21(30-16)29-14-7-3-5-11(17(14)24)15-8-12(23)10-4-1-2-6-13(10)28-15/h1-8,16,18-22,24-27H,9H2/t16-,18+,19+,20-,21-/m1/s1 IUTJBONMKIDSBU-OBJCFNGXSA-N OC[C@H]1O[C@@H](Oc2cccc(c2O)c2cc(=O)c3c(o2)cccc3)[C@@H]([C@H]([C@H]1O)O)O NPC121575 n.a. [(2S,3R,4S,5R,6R)-6-[[(2E,6S)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 100973271 8542 C103H160O43 2085.033334 -2.3602 8.06 3.546 43 20 648.25 40 13 146 3 InChI=1S/C103H160O43/c1-18-97(12,126)31-21-24-49(5)84(123)139-79-69(114)60(46-128-83(122)48(4)26-23-33-99(14,20-3)146-92-81(67(112)57(107)44-133-92)140-85(124)50(6)25-22-32-98(13,127)19-2)137-93(82(79)144-89-75(120)71(116)77(51(7)135-89)141-88-76(121)78(58(108)45-131-88)142-86-72(117)64(109)54(104)41-129-86)145-94(125)103-38-36-95(8,9)40-53(103)52-27-28-62-100(15)34-30-63(96(10,11)61(100)29-35-102(62,17)101(52,16)37-39-103)138-90-74(119)70(115)68(113)59(136-90)47-134-91-80(66(111)56(106)43-132-91)143-87-73(118)65(110)55(105)42-130-87/h18-20,24-27,51,53-82,86-93,104-121,126-127H,1-3,21-23,28-47H2,4-17H3/b48-26+,49-24+,50-25+/t51-,53-,54+,55+,56-,57+,58+,59+,60+,61-,62+,63-,64-,65-,66-,67-,68+,69+,70-,71-,72+,73+,74+,75+,76+,77-,78-,79-,80+,81+,82+,86-,87-,88-,89-,90-,91-,92-,93-,97+,98+,99+,100-,101+,102+,103-/m0/s1 AVGVKJXFIGPELA-PLXZBFLXSA-N C=C[C@](CC/C=C(/C(=O)O[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H](O[C@@H]([C@H]1O)COC(=O)/C(=C/CC[C@](O[C@@H]1OC[C@H]([C@@H]([C@H]1OC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)O)O)(C=C)C)/C)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O[C@@H]3O[C@H](CO[C@@H]4OC[C@@H]([C@@H]([C@H]4O[C@@H]4OC[C@H]([C@@H]([C@H]4O)O)O)O)O)[C@H]([C@@H]([C@H]3O)O)O)[C@@H]2CC(CC1)(C)C)C)\C)(O)C NPC121585 n.a. 77519853 C41H68O14 784.4609069 -3.3674 4.43 3.326 14 9 228.22 7 8 55 2 InChI=1S/C41H68O14/c1-35(2)24(54-33-29(48)26(45)20(44)17-51-33)9-11-41-18-40(41)13-12-37(5)31(39(7)10-8-25(55-39)36(3,4)50)19(43)15-38(37,6)23(40)14-21(32(35)41)52-34-30(49)28(47)27(46)22(16-42)53-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21-,22-,23?,24?,25+,26+,27-,28+,29-,30-,31?,32?,33+,34-,37-,38+,39-,40?,41-/m1/s1 QMNWISYXSJWHRY-MLLYNQSYSA-N OC[C@H]1O[C@@H](O[C@@H]2CC3C4([C@@]5(C2C(C)(C)C(CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C4)CC[C@]2([C@@]3(C)C[C@H](C2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC121595 n.a. 3,5-dihydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde 5318738 ZINC000014775159 11987 C16H10O6 298.047738 -1.6924 2.56 0.94 3 2 100.9 2 3 22 0 InChI=1S/C16H10O6/c1-22-16-9(6-17)11(19)5-8-13(16)14(20)7-3-2-4-10(18)12(7)15(8)21/h2-6,18-19H,1H3 QHNQRUVIUVPRGL-UHFFFAOYSA-N COc1c2C(=O)c3cccc(c3C(=O)c2cc(c1C=O)O)O NPC1216 n.a. (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(3-hydroxy-4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid 101396032 ZINC000070455476 C22H20O11 460.1005615 -3.2838 2.67 1.08 7 5 172.21 5 4 33 0 InChI=1S/C22H20O11/c1-30-14-5-2-9(6-13(14)23)12-8-31-15-7-10(3-4-11(15)16(12)24)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1 PTHMLNIQOFQYSP-SXFAUFNYSA-N COc1ccc(cc1O)c1coc2c(c1=O)ccc(c2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O NPC121617 n.a. 565079 30173 C15H24 204.1878008 0.9731 3.11 6.553 0 0 0 1 3 15 1 InChI=1S/C15H24/c1-10(2)15-7-5-6-14(4)11(3)12(9-15)8-13(14)15/h11-13H,1,5-9H2,2-4H3 JUHRSPWNQHCFEL-UHFFFAOYSA-N CC1C2CC3C1(C)CCCC3(C2)C(=C)C NPC121619 n.a. (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol 23659791 UNPD83917 C29H50O3 446.3759955 1.2196 4.32 9.117 3 3 60.69 5 4 32 1 InChI=1S/C29H50O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h7,18-19,21-26,30-32H,8-17H2,1-6H3/b20-7-/t19-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1 RYIULEUYHYPAMP-XHHMSFRSSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C NPC121635 n.a. 90656882 C15H18O3 246.1255944 1.8141 2.78 1.872 2 0 42.74 0 3 18 0 InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3/b9-5-/t14-,15?/m1/s1 CVIVANCKIBYAOP-AUXZMDADSA-N C/C/1=C/CCC2(C)O[C@@H]2C(=O)c2c(C1)occ2C NPC121636 n.a. 11210309 UNPD138561 C20H17NO5 351.1106726 -0.9517 3 2.731 3 0 65.07 3 4 26 0 InChI=1S/C20H17NO5/c1-21-12-9-10-7-5-6-8-11(10)13-14(12)15(16(22)20(21)23)18(25-3)19(26-4)17(13)24-2/h5-9H,1-4H3 WCRCWNWYSVULNX-UHFFFAOYSA-N COc1c(OC)c2c3ccccc3cc3c2c(c1OC)c(=O)c(=O)n3C NPC121640 n.a. (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(2R)-6-methyl-2-[(6R,10R,12S,13R,14R,17S)-3,6,12-trihydroxy-4,4,10,14,17-pentamethyl-2,3,5,6,7,8,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol 162741 8409 C36H62O9 638.4393836 0.2935 4.43 4.77 9 7 160.07 7 5 45 1 InChI=1S/C36H62O9/c1-19(2)10-9-12-36(8,45-31-28(43)27(42)26(41)24(18-37)44-31)35(7)15-14-34(6)21-16-22(38)29-32(3,4)25(40)11-13-33(29,5)20(21)17-23(39)30(34)35/h10,20-31,37-43H,9,11-18H2,1-8H3/t20?,21?,22-,23+,24-,25?,26-,27-,28-,29?,30-,31+,33-,34-,35+,36-/m1/s1 QLPKLNOLHUEWSE-TTWOHQMCSA-N OC[C@H]1O[C@@H](O[C@@]([C@@]2(C)CC[C@]3([C@H]2[C@@H](O)CC2C3C[C@H](C3[C@]2(C)CCC(C3(C)C)O)O)C)(CCC=C(C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O NPC121648 n.a. (2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 11331683 UNPD62594 C41H70O12 754.4867277 -0.4482 4.65 5.561 12 8 198.76 9 6 53 3 InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41-/m0/s1 YNBYFOIDLBTOMW-IPTBNLQOSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C NPC121654 n.a. (5S)-5-hydroxy-3,4,5-trimethylfuran-2-one 95705933 UNPD211807 C7H10O3 142.0629942 0.8805 1.9 -0.019 3 1 46.53 0 1 10 0 InChI=1S/C7H10O3/c1-4-5(2)7(3,9)10-6(4)8/h9H,1-3H3/t7-/m0/s1 QCXQZXGUFOMZPQ-ZETCQYMHSA-N O=C1O[C@](C(=C1C)C)(C)O NPC121656 n.a. [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-phenyl-N-sulfooxyethanimidothioate 9573945 C14H19NO9S2 409.0501232 -1.9021 1.68 0.675 8 5 199.79 7 2 26 0 InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+ QQGLQYQXUKHWPX-XNTDXEJSSA-N OCC1OC(S/C(=N/OS(=O)(=O)O)/Cc2ccccc2)C(C(C1O)O)O NPC12166 n.a. (2R,3R,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxan-4-one 101529308 C14H15NO6 293.0899372 -2.5941 2.23 0.502 6 4 112.01 3 3 21 0 InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2/t10-,11-,13-,14-/m1/s1 AHWQTWBZNABQTO-HBJVGIJOSA-N OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H](C(=O)[C@@H]1O)O NPC121664 n.a. 2,3-dimethylbutan-1-ol 29656 C6H14O 102.1044651 0.2576 2.01 1.656 1 1 20.23 2 0 7 0 InChI=1S/C6H14O/c1-5(2)6(3)4-7/h5-7H,4H2,1-3H3 SXSWMAUXEHKFGX-UHFFFAOYSA-N OCC(C(C)C)C NPC121686 n.a. 5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 16743993 UNPD102129 C23H22O6 394.1416384 0.9864 3.33 2.95 1 3 96.22 2 4 29 0 InChI=1S/C23H22O6/c1-11(2)5-6-13-21-12(7-8-23(3,4)29-21)19(26)18-20(27)14-9-15(24)16(25)10-17(14)28-22(13)18/h5,7-10,24-26H,6H2,1-4H3 PIGUNUPUFZDCAM-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1cc(O)c(cc1c2=O)O)O)C NPC121697 n.a. UNPD92242 C13H8O5 244.0371734 -1.472 2.34 1.394 1 3 86.99 0 3 18 0 InChI=1S/C13H8O5/c14-6-1-2-7-10(5-6)18-13(17)8-3-4-9(15)12(16)11(7)8/h1-5,14-16H ROGCIIVCQYMMOJ-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2c(O)c(O)cc1 NPC121702 n.a. UNPD112656 C16H26N4O2 306.2055761 -2.035 2.56 2.93 4 4 90.22 12 1 22 1 InChI=1S/C16H26N4O2/c1-21-15-8-6-13(10-16(15)22-2)5-7-14(20-12-18)4-3-9-19-11-17/h6,8,10-12,14H,3-5,7,9H2,1-2H3,(H2,17,19)(H2,18,20)/t14-/m0/s1 JVNVHIPXYJPRRV-AWEZNQCLSA-N N=CN[C@H](CCc1ccc(c(c1)OC)OC)CCCNC=N NPC121712 n.a. [(2R,4R,4aS,4bS,5R,6S,7S,8aS,10R,10aR)-6,7,10-triacetyloxy-5-benzoyloxy-2-formyl-10a-hydroxy-4b-(hydroxymethyl)-2,8,8-trimethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate 10963687 ZINC000027103565 37488 C39H44O14 736.2731061 -1.3585 4.21 6.41 14 2 206.1 14 5 53 3 InChI=1S/C39H44O14/c1-21(42)49-28-17-27-36(4,5)31(51-23(3)44)29(50-22(2)43)32(53-34(46)25-15-11-8-12-16-25)38(27,20-41)30-26(52-33(45)24-13-9-7-10-14-24)18-37(6,19-40)35(47)39(28,30)48/h7-16,19,26-32,41,48H,17-18,20H2,1-6H3/t26-,27+,28-,29+,30-,31-,32+,37-,38+,39+/m1/s1 GZGMTWJDIWUSBB-LCIFRFTDSA-N OC[C@@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C)[C@H](C([C@@H]2C[C@H]([C@@]2([C@@H]1[C@@H](C[C@](C2=O)(C)C=O)OC(=O)c1ccccc1)O)OC(=O)C)(C)C)OC(=O)C NPC121719 n.a. [(2S)-2-octadecanoyloxy-3-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] octadecanoate 53480668 C51H96O15 948.6749224 -12.6313 5.42 14.531 15 7 231.13 44 2 66 4 InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41?,44-,45-,46+,47+,48-,49-,50-,51-/m1/s1 LDQFLSUQYHBXSX-HPPMYKKZSA-N CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO[C@@H]1OC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC121725 n.a. 101022942 17673 C20H20O6 356.1259884 -0.3506 3 1.486 5 0 78.27 1 6 26 0 InChI=1S/C20H20O6/c1-19-7-14(10-3-5-23-8-10)26-18(22)11(19)2-4-20-9-24-17(21)12(20)6-13-15(25-13)16(19)20/h3,5-6,8,11,13-16H,2,4,7,9H2,1H3/t11-,13+,14-,15+,16+,19-,20-/m1/s1 DHKHOBTXWBNDOQ-WKLJAJSNSA-N O=C1O[C@H](C[C@@]2([C@@H]1CC[C@@]13[C@H]2[C@H]2O[C@H]2C=C3C(=O)OC1)C)c1cocc1 NPC121729 n.a. (4aR,6S,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-6-ol 23424938 UNPD166394 C15H20O2 232.1463299 1.1412 2.89 2.654 1 1 33.37 0 3 17 0 InChI=1S/C15H20O2/c1-9-6-10-7-14-11(4-5-17-14)15(2,3)12(10)8-13(9)16/h4-6,10,12-13,16H,7-8H2,1-3H3/t10-,12-,13+/m1/s1 QKJRXNJQIGSRPJ-RTXFEEFZSA-N CC1=C[C@@H]2Cc3occc3C([C@@H]2C[C@@H]1O)(C)C NPC121742 n.a. UNPD209983 C15H22O2 234.1619799 2.5085 2.89 1.905 2 1 37.3 1 1 17 0 InChI=1S/C15H22O2/c1-11-5-4-6-12(2)9-15(17)14(8-7-11)13(3)10-16/h6-7,16H,4-5,8-10H2,1-3H3/b11-7+,12-6+,14-13? OYONKNQJEXRUQZ-UQFXEZDJSA-N OCC(=C1C/C=C(\C)/CC/C=C(/CC1=O)\C)C NPC121745 n.a. UNPD104423 C21H28O4 344.1987594 0.143 3.33 1.842 3 2 70.67 1 4 25 0 InChI=1S/C21H28O4/c1-12-15(7-9-25-12)20(2)8-6-16-14(19(20)24)5-4-13-10-17(22)18(23)11-21(13,16)3/h4,7,9,14,16-18,22-23H,5-6,8,10-11H2,1-3H3/t14-,16+,17-,18-,20+,21+/m1/s1 YQNOQDNQJZJMBU-RXWYWUIXSA-N O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@@](C3=O)(C)c1ccoc1C NPC121746 n.a. UNPD19019 C36H62O9 638.4393836 0.5653 4.43 6.043 9 7 160.07 7 5 45 2 InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(42)28(41)27(40)23(18-37)44-31)20-11-14-35(7)26(20)21(38)16-25-33(5)17-22(39)30(43)32(3,4)24(33)12-15-34(25,35)6/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22+,23+,24-,25+,26+,27+,28-,29+,30-,31-,33-,34+,35+,36-/m0/s1 VRIIDCOLNSFSHH-TUVHBGAESA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC121759 n.a. UNPD97652 C24H32O8 448.209718 1.9696 3.22 3.337 8 0 105.2 7 3 32 0 InChI=1S/C24H32O8/c1-8-12(2)21(27)30-20-19-13(3)22(28)32-24(19,31-16(6)26)11-17-9-10-18(29-15(5)25)14(4)23(17,20)7/h8,14,17-18,20H,9-11H2,1-7H3/b12-8-/t14-,17+,18-,20+,23+,24-/m0/s1 JCLSIIMGJPBTMP-PTRFSMIYSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(OC(=O)C)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)OC(=O)C)/C NPC121774 n.a. (10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione 11743229 20349 C29H46O2 426.3497807 1.4092 4.43 10.037 2 0 34.14 6 4 31 1 InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1 UVFOCYGYACXLAY-UQYXHCMHSA-N CC[C@@H](C(C)C)CC[C@H](C1CCC2[C@]1(C)CCC1C2CC(=O)C2=CC(=O)CC[C@]12C)C NPC121785 n.a. (2R,3R,4S,5S,6R)-2-[[(1R,2S,4aR,4bR,6aS,7R,8R,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-8-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,4a,10a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 102004879 ZINC000255260782 C48H82O20 978.539945 -5.4965 4.54 2.135 20 14 338.6 15 7 68 3 InChI=1S/C48H82O20/c1-23(17-49)7-6-12-48(21-53)16-15-46(4)24(40(48)62)8-9-29-44(2)13-11-30(45(3,28(44)10-14-47(29,46)5)22-63-41-37(60)34(57)31(54)25(18-50)64-41)67-43-39(36(59)33(56)27(20-52)66-43)68-42-38(61)35(58)32(55)26(19-51)65-42/h7,24-43,49-62H,6,8-22H2,1-5H3/b23-7-/t24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46-,47-,48-/m1/s1 QGMUCGXWCKWHRJ-PFRMLUNBSA-N OC/C(=C\CC[C@]1(CO)CC[C@@]2([C@@H]([C@H]1O)CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H]([C@@]2(C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)C)/C NPC121788 n.a. (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxane-3,4,5-triol 9896928 UNPD66179 29089 C41H70O12 754.4867277 -0.4482 4.65 5.561 12 8 198.76 10 6 53 3 InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-50-35-33(48)30(45)24(19-42)51-35)22-11-16-40(7)29(22)23(43)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35+,36-,38-,39+,40+,41-/m0/s1 CJFGBCWGOQRURQ-JFJIKBJRSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC121797 n.a. UNPD222809 C52H82O24 1090.519604 -6.475 4.54 -1.819 24 13 372.36 16 9 76 3 InChI=1S/C52H82O24/c1-20(18-67-46-41(63)39(61)36(58)30(16-53)71-46)9-12-52(66)21(2)34-29(76-52)15-28-26-8-7-24-13-25(56)14-33(51(24,6)27(26)10-11-50(28,34)5)73-49-45(38(60)32(19-68-49)70-23(4)55)75-48-43(65)44(35(57)22(3)69-48)74-47-42(64)40(62)37(59)31(17-54)72-47/h7,21-22,25-49,53-54,56-66H,1,8-19H2,2-6H3/t21-,22-,25+,26+,27-,28-,29-,30+,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,52+/m0/s1 AJGGSQHLOLUTQP-HAHSGWLJSA-N OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)OC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC121801 n.a. UNPD102184 C22H32O7 408.2148034 0.5431 3.11 1.736 7 1 99.13 2 3 29 0 InChI=1S/C22H32O7/c1-13-15-6-10-21(4,29-19(13)25)16(24)7-9-20(3,26)17-8-11-22(5,28-17)18(12-15)27-14(2)23/h15,17-18,26H,1,6-12H2,2-5H3/t15-,17-,18+,20-,21-,22-/m1/s1 ADEVBUKPYQGFGW-DWADQXAYSA-N CC(=O)O[C@H]1C[C@H]2CC[C@](OC(=O)C2=C)(C)C(=O)CC[C@@]([C@@H]2O[C@]1(C)CC2)(C)O NPC121805 n.a. (4R)-4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one 101921144 UNPD111629 C14H22O8 318.1314677 -2.8411 2.12 -1.941 8 5 136.68 5 2 22 0 InChI=1S/C14H22O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1,3,9-13,15,17-20H,2,4-7H2/t9-,10-,11+,12-,13-,14-/m1/s1 KNXZAJMTQUGTCB-BUCHIQEDSA-N OC[C@H]1O[C@@H](OCC[C@]2(O)CCC(=O)C=C2)[C@@H]([C@H]([C@@H]1O)O)O NPC121806 n.a. 100055 25411 C28H34O6 466.2355388 -0.3073 3.88 3.606 6 2 91.82 2 7 34 0 InChI=1S/C28H34O6/c1-14(19-13-25(2)27(4,34-25)24(30)32-19)15-7-9-17-16(12-15)8-10-18-21(17)22-23(33-22)28(31)11-5-6-20(29)26(18,28)3/h5-7,9,12,14,18-19,21-24,30-31H,8,10-11,13H2,1-4H3 PWHVEHULNLETOV-UHFFFAOYSA-N CC(C1OC(O)C2(C(C1)(C)O2)C)c1ccc2c(c1)CCC1C2C2OC2C2(C1(C)C(=O)C=CC2)O NPC121809 n.a. 101357919 17837 C22H34O5 378.2406242 0.8923 3.33 4.727 5 0 61.83 2 4 27 0 InChI=1S/C22H34O5/c1-14-11-16(26-15(2)23)18-19(3,4)7-6-8-20(18,5)22(14)10-9-21(27-22)12-17(24)25-13-21/h14,16,18H,6-13H2,1-5H3/t14-,16-,18+,20+,21?,22-/m1/s1 VMSPIYCFMMEMSY-QTHUDTEZSA-N CC(=O)O[C@@H]1C[C@@H](C)[C@@]2([C@@]3([C@@H]1C(C)(C)CCC3)C)CCC1(O2)COC(=O)C1 NPC121810 n.a. ZINC000095918776 C29H44O 408.339216 2.1767 4.54 11.532 1 0 17.07 5 4 30 1 InChI=1S/C29H44O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,14,16,18-21,24-27H,7,10-13,15,17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 KQLIEAJMXAYVAV-LPJPOILFSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C NPC121811 n.a. UNPD109566 C16H12O6 300.0633881 -1.3183 2.56 0.22 2 3 104.06 1 3 22 0 InChI=1S/C16H12O6/c1-6-3-7-11(8(17)4-6)16(21)13-12(14(7)19)9(18)5-10(22-2)15(13)20/h3-5,17-18,20H,1-2H3 AMASMQWBGMKOFH-UHFFFAOYSA-N COc1cc(O)c2c(c1O)C(=O)c1c(C2=O)cc(cc1O)C NPC121813 n.a. ZINC000085568674 C36H60O4 556.4491604 -6.4573 4.98 13.981 1 2 66.76 24 2 40 2 InChI=1S/C36H60O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-28-32(37)33-35(39)29(2)34(38)30(3)36(33)40-31/h28,38-39H,4-27H2,1-3H3 HBHTWWTTYMJQKN-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(o1)c(C)c(c(c2O)C)O NPC121817 n.a. 14777390 17740 C41H28O27 952.0817956 -7.8747 3 -1.607 12 16 464.41 3 8 68 2 InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)/t17-,33-,34+,35-,41?/m1/s1 KBZKILXBWBDWAU-MDOPOXHGSA-N OC1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3c3c(C(=O)O[C@H]2[C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)cc(O)c(c3O)O)O)O NPC121824 n.a. UNPD71411 C19H26O5 334.1780239 2.2928 3 1.956 5 1 72.83 3 2 24 0 InChI=1S/C19H26O5/c1-10(2)18(21)23-14-9-11(3)7-6-8-12(4)16(20)17-15(14)13(5)19(22)24-17/h8-10,14-17,20H,5-7H2,1-4H3/b11-9+,12-8+/t14-,15+,16+,17-/m1/s1 QMXQOADHLRQCBQ-RRQKJBQESA-N O=C(C(C)C)O[C@@H]1/C=C(\C)/CC/C=C(/[C@@H]([C@H]2[C@H]1C(=C)C(=O)O2)O)\C NPC121840 n.a. 8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 3001477 20142 C36H30O15 702.1584703 -5.6253 3.77 0.705 7 9 253.13 6 7 51 1 InChI=1S/C36H30O15/c37-13-25-30(44)32(46)33(47)36(51-25)50-24-12-21(43)26-20(42)11-22(14-1-5-16(38)6-2-14)48-35(26)28(24)29-31(45)27-19(41)9-18(40)10-23(27)49-34(29)15-3-7-17(39)8-4-15/h1-12,25,29-30,32-34,36-41,43-44,46-47H,13H2/t25-,29?,30-,32+,33-,34?,36-/m1/s1 KJCNUIUQRDNXFM-YWYCBELZSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2C2C(Oc4c(C2=O)c(O)cc(c4)O)c2ccc(cc2)O)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC121854 n.a. (5Z,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one 5317425 UNPD36161 C15H18O2 230.1306798 2.585 2.89 2.601 1 0 30.21 0 2 17 0 InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6+ XVOHELPNOXGRBQ-IKVLVDHLSA-N C/C/1=C/C(=O)c2c(C/C(=C/CC1)/C)occ2C NPC121855 n.a. (Z,9R)-9-hydroxyoctadec-12-enoic acid 5312848 UNPD59735 C18H34O3 298.2507949 -2.5654 3.11 6.107 3 2 57.53 15 0 21 2 InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6-/t17-/m0/s1 BNZYDQIAPCVNAT-QLBOMPFWSA-N CCCCC/C=C\CC[C@@H](CCCCCCCC(=O)O)O NPC121861 n.a. (E)-4-[(1R,4R)-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-yl]but-3-en-2-one 73345910 UNPD196384 C19H30O7 370.1991533 -0.2611 2.78 1.176 7 4 116.45 5 2 26 0 InChI=1S/C19H30O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,12-18,20,22-24H,8-9H2,1-4H3/b6-5+/t12-,13-,14+,15+,16-,17+,18+/m0/s1 DSYFGNYNOFNAON-BHRLKQCISA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@@H](C(C2)(C)C)/C=C/C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC121867 n.a. (2R)-2-(2-phenylethyl)-2,3-dihydrochromen-4-one 71713832 UNPD47910 C17H16O2 252.1150298 -0.6591 3.11 5.979 1 0 26.3 3 3 19 1 InChI=1S/C17H16O2/c18-16-12-14(11-10-13-6-2-1-3-7-13)19-17-9-5-4-8-15(16)17/h1-9,14H,10-12H2/t14-/m1/s1 JSZHKARAUAIUIV-CQSZACIVSA-N O=C1C[C@@H](CCc2ccccc2)Oc2c1cccc2 NPC121873 n.a. UNPD60283 C33H38O7 546.2617536 1.8269 4.32 2.868 4 1 99.13 5 4 40 0 InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,16,19,22-23,35H,9,13-15H2,1-7H3/b18-10-/t19-,22-,23+,32+,33-/m1/s1 ORNMPVMTDJIPQS-MYZURPEXSA-N O=C/C(=C\C[C@]12OC([C@H]3[C@]42Oc2c(CC=C(C)C)c5OC(C)(C)C=Cc5c(c2C(=O)[C@H]4C[C@@H](C1=O)C3)O)(C)C)/C NPC121875 n.a. (3S,6S)-2,2,6-trimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-ol 13092559 UNPD131242 2416 C15H26O2 238.1932801 1.04 2.89 3.176 2 1 29.46 1 2 17 0 InChI=1S/C15H26O2/c1-11-5-7-12(8-6-11)15(4)10-9-13(16)14(2,3)17-15/h5,12-13,16H,6-10H2,1-4H3/t12-,13+,15+/m1/s1 WJHRAVIQWFQMKF-IPYPFGDCSA-N CC1=CC[C@H](CC1)[C@]1(C)CC[C@@H](C(O1)(C)C)O NPC121877 n.a. UNPD154145 C25H38O5 418.2719243 2.3348 3.66 3.229 5 2 79.29 8 2 30 0 InChI=1S/C25H38O5/c1-17(2)15-23(28)29-21-11-14-24(5,13-10-20(27)18(3)4)12-9-19(16-26)7-8-22-25(21,6)30-22/h9,11,14-15,20-22,26-27H,3,7-8,10,12-13,16H2,1-2,4-6H3/b14-11+,19-9+/t20-,21+,22-,24+,25-/m1/s1 DKSGHWFSPWAVLA-GRRVANJZSA-N OC/C/1=C/C[C@@](C)(CC[C@H](C(=C)C)O)/C=C/[C@@H]([C@@]2([C@@H](CC1)O2)C)OC(=O)C=C(C)C NPC12188 n.a. N-[(2Z)-6-benzyl-5,8-dioxo-10-propan-2-yl-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-2-(dimethylamino)-3-phenylpropanamide 56677554 19575 C34H40N4O4 568.3049558 -0.6134 4.32 8.955 7 3 110.24 8 3 42 1 InChI=1S/C34H40N4O4/c1-23(2)31-30(37-33(40)29(38(3)4)22-26-13-9-6-10-14-26)34(41)36-28(21-25-11-7-5-8-12-25)32(39)35-20-19-24-15-17-27(42-31)18-16-24/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/b20-19- PEINZJYANJZEKK-VXPUYCOJSA-N CN(C(C(=NC1C(=NC(Cc2ccccc2)C(=N/C=C\c2ccc(OC1C(C)C)cc2)O)O)O)Cc1ccccc1)C NPC121881 n.a. (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 21579921 UNPD75606 C52H86O23 1078.555989 -4.8745 4.65 1.542 23 13 363.13 16 8 75 3 InChI=1S/C52H86O23/c1-24-33(57)36(60)40(64)45(70-24)74-42-41(73-43-38(62)34(58)27(55)20-67-43)28(56)21-68-46(42)72-32-13-18-51(22-54)30(48(32,4)5)12-17-50(7)31(51)10-9-25-26(11-16-49(25,50)6)52(65,15-8-14-47(2,3)75-66)23-69-44-39(63)37(61)35(59)29(19-53)71-44/h8,14,22,24-46,53,55-66H,9-13,15-21,23H2,1-7H3/b14-8+/t24-,25+,26-,27+,28-,29+,30-,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41-,42+,43-,44+,45-,46-,49+,50+,51+,52+/m0/s1 NERCPYVYIFBIHU-SGYFHSMVSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2CC[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C=O)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(C/C=C/C(OO)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC121886 n.a. (2S)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one 440836 UNPD79204 C15H12O7 304.0583027 -2.735 2.34 -0.171 1 5 127.45 1 3 22 0 InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1 USQXPEWRYWRRJD-LBPRGKRZSA-N Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1cc(O)c(c(c1)O)O NPC121921 n.a. calcium;(9E,12E,15E)-octadeca-9,12,15-trienoate 6365309 23145 C18H30O2.Ca 277.2167552 -0.7757 3.22 7.057 2 0 40.13 13 0 20 2 InChI=1S/C18H30O2.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);/q;+2/p-1/b4-3+,7-6+,10-9+; URPOYURDCLCHHB-ICUOVBAUSA-M CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[O-].[Ca+2] NPC121925 n.a. 10336244 UNPD72586 C20H18O4 322.1205091 -0.2056 3.22 3.195 0 1 47.92 0 5 24 0 InChI=1S/C20H18O4/c1-20(2)8-7-13-16(24-20)6-5-14-18(13)22-10-15-12-4-3-11(21)9-17(12)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1 QGPHRCQDTPCIQI-KXBFYZLASA-N Oc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc1c2C=CC(O1)(C)C NPC121952 n.a. 21580246 UNPD106460 9119 C41H68O13 768.4659922 -1.7818 4.54 5.092 13 7 196.99 6 8 54 3 InChI=1S/C41H68O13/c1-35(2)24-10-14-38(6)25(17-22-27-20(9-13-39(27,38)7)40(8)15-16-41(53-22,54-40)36(3,4)48)37(24,5)12-11-26(35)51-34-32(28(44)21(43)19-49-34)52-33-31(47)30(46)29(45)23(18-42)50-33/h20-34,42-48H,9-19H2,1-8H3/t20-,21+,22+,23+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,37-,38+,39+,40-,41-/m0/s1 VHGOSAQLMJSWDC-QVBDYZLZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H]3O[C@]4(CC[C@@]([C@@H]5[C@@H]3[C@@]2(C)CC5)(O4)C)C(O)(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC121958 n.a. ZINC000033830679 C7H12OS3 208.005028 1.4398 1.79 1.066 1 0 86.88 6 0 11 0 InChI=1S/C7H12OS3/c1-3-6-11(8)7-4-5-10-9-2/h3-5H,1,6-7H2,2H3/b5-4-/t11-/m1/s1 AHJWMSQZOWKKJQ-DOGVGXBMSA-N CSS/C=C\C[S@](=O)CC=C NPC121963 n.a. ZINC000015270916 C30H32O8 520.209718 -0.0634 3.88 6.095 2 0 81.68 7 5 38 1 InChI=1S/C30H32O8/c1-16-12-19-13-21(32-3)26(33-4)28(34-5)23(19)24-20(14-22-27(29(24)35-6)37-15-36-22)25(17(16)2)38-30(31)18-10-8-7-9-11-18/h7-11,13-14,16-17,25H,12,15H2,1-6H3/t16-,17-,25-/m1/s1 DKIOHPQGBJCENG-RYUVBPIJSA-N COc1c2OCOc2cc2c1c1c(C[C@H]([C@H]([C@H]2OC(=O)c2ccccc2)C)C)cc(c(c1OC)OC)OC NPC121967 n.a. (5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b-dodecahydrocyclopenta[a]chrysene 5320087 25426 C30H48 408.3756015 3.5512 4.76 13.092 0 0 0 1 5 30 1 InChI=1S/C30H48/c1-20(2)21-10-11-22-23-12-13-25-28(6)16-9-15-26(3,4)24(28)14-17-30(25,8)29(23,7)19-18-27(21,22)5/h12-13,20-21,24-25H,9-11,14-19H2,1-8H3/t21?,24?,25?,27?,28-,29?,30+/m0/s1 UIYGWCYYBGLGBF-WFDPDZBBSA-N CC(C1CCC2=C3C(CCC12C)(C)[C@]1(C)CCC2[C@](C1C=C3)(C)CCCC2(C)C)C NPC121970 n.a. 101289732 ZINC000095912099 C20H32O 288.2453156 1.1133 3.55 6.936 1 1 20.23 1 4 21 1 InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18-,19-,20-/m1/s1 TUJQVRFWMWRMIO-DAUOMPHXSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C NPC121973 n.a. 56601458 UNPD204305 C28H40O5 456.2875744 -0.0249 3.99 4.469 5 2 79.29 0 7 33 0 InChI=1S/C28H40O5/c1-15-6-11-27-13-12-25(4)24(3)10-7-16-23(2,9-8-18(29)26(16,5)31)20(24)19-21(32-19)28(25,17(27)14-15)33-22(27)30/h16-21,29,31H,1,6-14H2,2-5H3/t16-,17-,18+,19+,20-,21+,23+,24-,25+,26-,27+,28-/m1/s1 SZILVBCYKIZRPO-MOBNGVPASA-N C=C1CC[C@@]23[C@@H](C1)[C@@]1(OC3=O)[C@H]3O[C@H]3[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@]1(C)O)O NPC12198 n.a. methyl (1S,4aS,5aR,6R,10aS)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate 12304288 ZINC000039204652 22191 C21H24N2O4 368.1736072 -0.6854 3.11 2.653 6 1 71.36 2 5 27 0 InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18+,21+/m0/s1 JMIAZDVHNCCPDM-PMJXBNNDSA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1N(C2)CC[C@@]21C(=Nc1c2cccc1)O)C NPC121980 n.a. 11-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetradecanoic acid 22524429 31776 C38H68O21 860.4253092 -9.2547 3.33 -0.715 21 12 333.67 21 4 59 3 InChI=1S/C38H68O21/c1-5-11-20(13-10-8-6-7-9-12-19(39)14-22(40)41)56-38-34(59-37-31(50)27(46)24(43)17(3)54-37)28(47)25(44)21(57-38)15-52-35-32(51)29(48)33(18(4)55-35)58-36-30(49)26(45)23(42)16(2)53-36/h16-21,23-39,42-51H,5-15H2,1-4H3,(H,40,41)/t16-,17-,18-,19?,20?,21-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36+,37+,38-/m1/s1 IHTNNAYGCYRBHL-AWKHDDLLSA-N CCCC(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O)CCCCCCCC(CC(=O)O)O NPC121982 n.a. [4-(1,2,2-trimethylcyclopentyl)phenyl]methanol 5316203 30839 C15H22O 218.1670653 0.5745 3 6.327 1 1 20.23 2 2 16 1 InChI=1S/C15H22O/c1-14(2)9-4-10-15(14,3)13-7-5-12(11-16)6-8-13/h5-8,16H,4,9-11H2,1-3H3 ZAOGHPYFYBQFLS-UHFFFAOYSA-N OCc1ccc(cc1)C1(C)CCCC1(C)C NPC122006 n.a. 1-(3-heptyloxiran-2-yl)non-8-en-3,5-diyne-1,2,7-triol 5320689 17738 C18H26O4 306.1831093 -1.5754 3 2.991 4 3 73.22 9 1 22 0 InChI=1S/C18H26O4/c1-3-5-6-7-8-13-16-18(22-16)17(21)15(20)12-10-9-11-14(19)4-2/h4,14-21H,2-3,5-8,13H2,1H3 QKKORMFLDIWTDJ-UHFFFAOYSA-N CCCCCCCC1OC1C(C(C#CC#CC(C=C)O)O)O NPC122022 n.a. UNPD163676 C20H28O11 444.1631617 -4.0025 2.45 -0.909 11 8 197.37 1 5 31 2 InChI=1S/C20H28O11/c1-7-3-9(22)11(23)16(2)8(7)4-10-17-6-30-19(28,14(16)17)15(26)18(27,5-21)20(17,29)12(24)13(25)31-10/h3,8-12,14-15,21-24,26-29H,4-6H2,1-2H3/t8-,9-,10+,11+,12-,14+,15+,16+,17+,18+,19+,20-/m0/s1 KRHGIMOWBXXKSA-RONIGYPISA-N OC[C@@]1(O)[C@@H](O)[C@]2(O)OC[C@]34[C@@]1(O)[C@@H](O)C(=O)O[C@@H]4C[C@@H]1[C@]([C@@H]23)(C)[C@H](O)[C@@H](O)C=C1C NPC122024 n.a. (4aR,5aS,8aS,13aR,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6-ium-14-one 10020778 25241 C21H22N2O3 350.1630426 3.22 3 0 46.61 0 7 26 0 InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20+,21+,23?/m0/s1 ADTDBAKUQAKBGZ-IQJCHXDOSA-N O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@H]2N1c1ccccc1[C@]12CCN(=O)([C@H]1C4)C3 NPC122066 n.a. (4aS,6bR,9S,10S,12aR)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 11968920 19304 C64H104O30 1352.661242 -7.4209 5.2 0.59 30 17 471.74 16 11 94 3 InChI=1S/C64H104O30/c1-25-36(68)42(74)46(78)52(86-25)84-22-31-40(72)44(76)51(94-54-47(79)43(75)39(71)30(20-65)88-54)57(89-31)90-32-23-85-53(45(77)41(32)73)92-49-37(69)26(2)87-55(48(49)80)93-50-38(70)29(67)21-83-56(50)91-35-12-13-60(5)33(61(35,6)24-66)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,28?,29-,30-,31+,32+,33?,34?,35-,36-,37+,38-,39-,40+,41-,42+,43+,44-,45+,46+,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57-,60-,61+,62?,63+,64-/m0/s1 ZKVLLAKLFBZMOV-RHZSHXSPSA-N OC[C@@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]3[C@@H](O)[C@@H](O[C@H]([C@H]3O)C)O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4(C([C@@]3(C)CO)CC[C@@]3(C4CC=C4C3(C)CC[C@@]3(C4CC(C)(C)CC3)C(=O)O)C)C)O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC122068 n.a. MOL005869 C29H50O 414.3861662 1.3 4.54 11.595 1 1 20.23 6 4 30 1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24-,25+,26+,27-,28+,29+/m1/s1 KZJWDPNRJALLNS-LOVKFMPTSA-N CC[C@H](C(C)C)CC[C@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC122071 n.a. ZINC000095912085 C15H22O2 234.1619799 1.6836 2.89 1.929 2 1 37.3 2 2 17 0 InChI=1S/C15H22O2/c1-11(2)15(17)9-8-14(3)7-6-12(10-16)4-5-13(14)15/h6,10,13,17H,1,4-5,7-9H2,2-3H3/t13-,14+,15+/m1/s1 PCZBIBVQEWVBFK-ILXRZTDVSA-N O=CC1=CC[C@@]2([C@@H](CC1)[C@](O)(CC2)C(=C)C)C NPC122078 n.a. methyl (1S,4aS,7aR)-7-(hydroxymethyl)-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 51066531 C17H24O10 388.136947 -2.9212 2.23 -1.854 10 5 155.14 6 3 27 0 InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2,6,8,10-14,16-22H,3-5H2,1H3/t8-,10-,11+,12-,13+,14-,16+,17?/m1/s1 IBFYXTRXDNAPMM-ZYTZASFUSA-N OC[C@H]1OC(O[C@@H]2OC=C([C@@H]3[C@@H]2C(=CC3)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC122082 n.a. (2S,3S,4R,5R,6S)-2-[(2S,3S)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 90657612 UNPD176018 C32H46O16 686.2785854 -5.3852 3.22 -0.508 12 10 257.68 15 4 48 3 InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m1/s1 SBVBJPHMDABKJV-HEGAIRQKSA-N OC[C@@H]1O[C@H](OC[C@H]([C@H](Cc2ccc(c(c2)OC)O)CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)Cc2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O NPC122086 n.a. ethyl acetate 12206859 C4H8O2 88.0524295 0.2715 1.68 0.664 2 0 26.3 2 0 6 0 InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i4+1 XEKOWRVHYACXOJ-AZXPZELESA-N CCO[13C](=O)C NPC12209 n.a. 5321820 2177 C20H16O6 352.0946882 -0.7138 3 2.513 2 2 89.13 1 5 26 0 InChI=1S/C20H16O6/c1-20(2,23)16-6-9-5-12-15(8-13(9)24-16)25-18-11-4-3-10(21)7-14(11)26-19(22)17(12)18/h3-5,7-8,16,21,23H,6H2,1-2H3 PUGPPUXRVZRDGR-UHFFFAOYSA-N Oc1ccc2c(c1)oc(=O)c1c2oc2c1cc1c(c2)OC(C1)C(O)(C)C NPC122094 n.a. 118701209 C24H39NO5 421.2828233 -2.8417 3.44 0.775 6 2 71.39 5 6 30 0 InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14-,15?,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1 BDCURAWBZJMFIK-NPNNQAKASA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2CC(C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC NPC122095 n.a. (1E,4Z,6E)-5-hydroxy-7-[4-[4-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-yl]oxyphenyl]-1-(4-hydroxyphenyl)hepta-1,4,6-trien-3-one 102230694 C34H40O5 528.2875744 2.2521 4.65 8.539 3 3 86.99 11 3 39 2 InChI=1S/C34H40O5/c1-23(2)6-5-7-24(3)32-22-33(38)25(4)20-34(32)39-31-18-12-27(13-19-31)11-17-30(37)21-29(36)16-10-26-8-14-28(35)15-9-26/h6,8-21,24,32-35,37-38H,5,7,22H2,1-4H3/b16-10+,17-11+,30-21- BLWHUMYHBAPQLQ-QGRAGSDPSA-N O/C(=C\C(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)OC1C=C(C)C(CC1C(CCC=C(C)C)C)O NPC12210 n.a. UNPD10588 C16H17NO3 271.1208434 0.1489 2.78 2.413 3 0 38.77 1 3 20 0 InChI=1S/C16H17NO3/c1-16(2)8-7-12-14(20-16)11-6-5-10(19-4)9-13(11)17(3)15(12)18/h5-9H,1-4H3 DSLHMZQEYVAVLU-UHFFFAOYSA-N COc1ccc2c(c1)n(C)c(=O)c1c2OC(C)(C)C=C1 NPC122107 n.a. [(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 101937995 UNPD69924 C24H28O12 508.1580763 -4.0733 2.78 -0.001 11 6 187.9 8 5 36 2 InChI=1S/C24H28O12/c25-9-14-18(29)19(30)20(31)23(34-14)35-22-16-13(7-8-32-22)17(28)21-24(16,36-21)10-33-15(27)6-3-11-1-4-12(26)5-2-11/h1-8,13-14,16-23,25-26,28-31H,9-10H2/b6-3-/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 MVTLXFDHKDVAIC-FXEBHNGWSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)/C=C\c4ccc(cc4)O)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O NPC122110 n.a. UNPD29035 C88H139NO42 1881.877167 -7.2806 6.41 -0.105 43 21 654.54 32 13 131 3 InChI=1S/C88H139NO42/c1-13-83(9,112)20-14-15-37(2)71(110)114-33-47-66(128-77-68(120-39(4)94)59(104)56(101)46(29-91)122-77)62(107)69(130-74-63(108)64(44(97)32-116-74)126-79-70(109)88(113,35-92)36-119-79)78(124-47)131-80(111)87-25-23-81(5,6)27-41(87)40-16-17-50-84(10)21-19-51(82(7,8)49(84)18-22-86(50,12)85(40,11)24-26-87)125-72-52(89-38(3)93)57(102)65(127-75-61(106)58(103)55(100)45(28-90)121-75)48(123-72)34-118-76-67(54(99)43(96)31-117-76)129-73-60(105)53(98)42(95)30-115-73/h13,15-16,41-70,72-79,90-92,95-109,112-113H,1,14,17-36H2,2-12H3,(H,89,93)/b37-15+/t41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51+,52+,53-,54-,55+,56+,57+,58-,59-,60+,61+,62-,63+,64-,65+,66+,67+,68+,69+,70-,72-,73-,74-,75-,76-,77-,78-,79-,83-,84+,85+,86+,87-,88+/m1/s1 PRYBENUZOCAPGE-ZPYBVSOMSA-N OC[C@@H]1O[C@H](O[C@H]2[C@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)O)O)O[C@@H]([C@H]([C@@H]2O)N=C(O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@]2([C@@H]3CC=C3[C@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O[C@H]2O[C@@H](COC(=O)/C(=C/CC[C@@](C=C)(O)C)/C)[C@@H]([C@H]([C@@H]2O[C@H]2OC[C@@H]([C@H]([C@@H]2O)O[C@H]2OC[C@@]([C@@H]2O)(O)CO)O)O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2OC(=O)C)O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O NPC122121 n.a. UNPD4962 C15H24O 220.1827154 2.9233 3 3.522 1 0 12.53 3 2 16 0 InChI=1S/C15H24O/c1-11(2)6-5-7-12(3)13-8-9-15(4)14(10-13)16-15/h6,14H,5,7-10H2,1-4H3/b13-12+/t14-,15+/m0/s1 UFBLHNHPWIIREM-LTNMDHOVSA-N CC(=CCC/C(=C/1\CC[C@@]2([C@H](C1)O2)C)/C)C NPC122129 n.a. MOL004933 C42H62O16 822.4037859 -1.6063 4.32 3.985 16 8 267.04 7 7 58 2 InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-27(48)28(26(47)30(58-35)33(51)52)56-34-25(46)23(44)24(45)29(57-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,34-,35-,38-,39-,40-,41+,42-/m0/s1 KEIFOIQHFNUSQE-LSPCXFAPSA-N O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@H]2C(=O)C=C2[C@@]1(C)CC[C@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C NPC122130 n.a. 102010902 UNPD157466 C29H49NO2 443.3763298 1.3488 4.32 9.917 1 2 52.82 5 5 32 1 InChI=1S/C29H49NO2/c1-18(2)23(30-32)9-7-19(3)21-11-13-27(6)25-10-8-22-20(4)24(31)12-14-28(22)17-29(25,28)16-15-26(21,27)5/h18-22,24-25,31-32H,7-17H2,1-6H3/b30-23+/t19-,20+,21-,22+,24+,25+,26-,27+,28-,29+/m1/s1 BBTKHNQTIVMKND-DQYRGXSSSA-N O/N=C(/C(C)C)\CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C NPC12215 n.a. UNPD58443 C34H30O7 550.1991533 0.7079 4.43 9.63 4 1 99.13 9 5 41 1 InChI=1S/C34H30O7/c1-21(20-39-27(36)15-14-22-10-6-4-7-11-22)18-26(35)30-31(38)29-25(23-12-8-5-9-13-23)19-28(37)40-32(29)24-16-17-34(2,3)41-33(24)30/h4-17,19,21,38H,18,20H2,1-3H3/b15-14+/t21-/m0/s1 BIBTVABFCFGSIJ-JLVIMGNISA-N O=C(OC[C@H](CC(=O)c1c2OC(C)(C)C=Cc2c2c(c1O)c(cc(=O)o2)c1ccccc1)C)/C=C/c1ccccc1 NPC122150 n.a. UNPD14752 C31H52O2 456.3967309 1.7212 4.65 13.123 2 0 26.3 7 5 33 1 InChI=1S/C31H52O2/c1-20(2)9-8-10-21(3)24-13-15-29(7)27-12-11-25-22(4)26(33-23(5)32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h20-22,24-27H,8-19H2,1-7H3/t21-,22+,24-,25-,26+,27-,28-,29+,30-,31+/m1/s1 ISALEXQURCJBTI-GOUJMKNKSA-N CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@@H]2CC[C@H]2[C@]3(C1)CC[C@@H]([C@H]2C)OC(=O)C)C)C)C NPC122164 n.a. 2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 11293760 ZINC000059589233 C22H22O10 446.1212969 -3.2229 2.78 0.978 6 5 155.14 5 4 32 0 InChI=1S/C22H22O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 QLZMOQILAYMPIF-MIUGBVLSSA-N OC[C@H]1O[C@@H](Oc2cc(OC)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC122165 n.a. UNPD226636 C24H22O14 534.1009554 -3.1164 2.56 0.34 10 8 248.58 13 2 38 2 InChI=1S/C24H22O14/c25-13-5-1-11(9-15(13)27)3-7-17(29)37-21(23(33)34)19(31)20(32)22(24(35)36)38-18(30)8-4-12-2-6-14(26)16(28)10-12/h1-10,19-22,25-28,31-32H,(H,33,34)(H,35,36)/t19-,20-,21-,22+/m0/s1 QZAFEVNTQOYYPS-MYGLTJDJSA-N O=C(O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O NPC122172 n.a. UNPD226744 C18H18O4 298.1205091 0.0765 3 4.924 4 1 63.6 5 2 22 0 InChI=1S/C18H18O4/c1-22-17(21)12-14-8-5-9-15(19)18(14)16(20)11-10-13-6-3-2-4-7-13/h2-7,9-11,14,20H,8,12H2,1H3/t14-/m1/s1 HAXYQNFQUDHACW-CQSZACIVSA-N COC(=O)C[C@H]1CC=CC(=O)C1=C(C=Cc1ccccc1)O NPC122177 n.a. (1R,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene 96843146 UNPD48983 C15H24 204.1878008 2.407 3.11 5.897 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15-/m1/s1 QMAYBMKBYCGXDH-RBSFLKMASA-N CC1=C[C@H]2[C@H](CC1)C(=CC[C@@H]2C(C)C)C NPC122189 n.a. UNPD35007 C21H24O12 468.1267762 -3.8723 2.45 -0.507 7 8 206.6 8 3 33 1 InChI=1S/C21H24O12/c22-4-3-9-1-2-14(11(23)5-9)32-21-19(29)18(28)17(27)15(33-21)8-31-20(30)10-6-12(24)16(26)13(25)7-10/h1-2,5-7,15,17-19,21-29H,3-4,8H2/t15-,17-,18+,19-,21-/m0/s1 YYELUJGOTWMDNG-CBHOWOPOSA-N OCCc1ccc(c(c1)O)O[C@H]1O[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC1222 n.a. 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 44259577 18665 C22H22O12 478.1111261 -4.4836 2.56 0.165 7 7 195.6 5 4 34 1 InChI=1S/C22H22O12/c1-31-9-5-12(26)15-13(6-9)32-20(8-2-3-10(24)11(25)4-8)21(17(15)28)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18?,19?,22-/m1/s1 PHEWILLIAJUBQE-AJSGNWPESA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)OC)c2ccc(c(c2)O)O)C(C([C@H]1O)O)O NPC122200 n.a. (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 101600146 UNPD52886 C30H52O 428.4018163 1.6096 4.65 12.508 1 1 20.23 7 4 31 1 InChI=1S/C30H52O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h21-28,31H,3,7-19H2,1-2,4-6H3/t21-,22-,23+,24+,25+,26-,27+,28+,29+,30-/m1/s1 ISMRCQPYIOMHBM-JHLRFVRYSA-N CCC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)CC NPC122206 n.a. 1-(3,4-dimethoxyphenyl)dodecan-3-one 18615842 ZINC000059636849 C20H32O3 320.2351449 -2.2001 3.33 5.996 1 0 35.53 13 1 23 2 InChI=1S/C20H32O3/c1-4-5-6-7-8-9-10-11-18(21)14-12-17-13-15-19(22-2)20(16-17)23-3/h13,15-16H,4-12,14H2,1-3H3 GDKBRPGQPSYBTE-UHFFFAOYSA-N CCCCCCCCCC(=O)CCc1ccc(c(c1)OC)OC NPC122225 n.a. UNPD118399 C20H18NO5 352.1184977 -2.3493 3 1.866 1 1 61.03 2 5 26 0 InChI=1S/C20H18NO5/c1-23-17-4-3-11-5-15-12-6-18-19(26-10-25-18)7-13(12)16(22)9-21(15)8-14(11)20(17)24-2/h3-8,16,22H,9-10H2,1-2H3/q+1/t16-/m0/s1 VFCGRXCCUHLLIP-INIZCTEOSA-N COc1c(OC)ccc2c1c[n+]1C[C@H](O)c3c(c1c2)cc1c(c3)OCO1 NPC122240 n.a. UNPD143242 C27H38O5 442.2719243 1.9208 3.88 5.9 3 3 94.83 5 3 32 1 InChI=1S/C27H38O5/c1-15(2)19-7-9-22-26(5,21(19)8-10-23(29)30)12-11-17(4)27(22,6)25(32)20-14-18(28)13-16(3)24(20)31/h13-14,17,21-22,28,31H,7-12H2,1-6H3,(H,29,30)/t17-,21+,22-,26-,27-/m0/s1 GKCQTPZPJOJIQY-WOIGANAZSA-N OC(=O)CC[C@@H]1C(=C(C)C)CC[C@H]2[C@@]1(C)CC[C@@H]([C@]2(C)C(=O)c1cc(O)cc(c1O)C)C NPC12226 n.a. UNPD103352 C26H42O8 482.2879683 -1.5644 3.44 2.237 8 6 139.84 3 5 34 1 InChI=1S/C26H42O8/c1-12-14-5-6-17-25(4)10-13(33-23-20(30)19(29)18(28)15(11-27)34-23)9-24(2,3)16(25)7-8-26(17,21(12)31)22(14)32/h13-23,27-32H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,18-,19+,20-,21+,22-,23-,25+,26+/m1/s1 BBPRFNXIOUCRLL-WFNPIVJSSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)[C@H]3[C@@](C2)(C)[C@H]2CC[C@H]4[C@H]([C@]2(CC3)[C@@H](O)C4=C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC122262 n.a. (2R,3R,4S,5S,6R)-2-[[(1R,3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 101243334 UNPD102179 18993 C36H60O8 620.4288189 -0.1263 4.54 5.959 8 6 139.84 4 6 44 2 InChI=1S/C36H60O8/c1-18(2)20-15-22(39)30-34(20,6)13-14-35(7)26-19(9-12-36(30,35)8)33(5)11-10-25(32(3,4)24(33)16-21(26)38)44-31-29(42)28(41)27(40)23(17-37)43-31/h9,18,20-31,37-42H,10-17H2,1-8H3/t20-,21-,22+,23+,24-,25-,26-,27+,28-,29+,30-,31-,33+,34-,35-,36+/m0/s1 XXLKHIOYFWRVBV-ZWENIOPQSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@H]2C3=CC[C@]3([C@@]2(C)CC[C@@]2([C@@H]3[C@H](O)C[C@H]2C(C)C)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC122266 n.a. [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-6-yl] acetate 56599662 UNPD204389 C32H52O5 516.3814748 0.909 4.43 6.253 5 3 86.99 4 5 37 1 InChI=1S/C32H52O5/c1-18(2)21-15-22(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)23(37-19(3)34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22+,23-,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1 XLTANSFXBPNHCI-WVPSKIRCSA-N OC[C@]12CC[C@@]3([C@]([C@H]2[C@@H](C[C@H]1C(C)C)O)(C)CC=C1[C@H]3[C@@H](OC(=O)C)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C NPC122289 n.a. 5318814 ZINC000015270810 C28H34O8 498.225368 1.2903 3.66 4.346 2 0 81.68 7 4 36 0 InChI=1S/C28H34O8/c1-9-14(2)28(29)36-23-16(4)15(3)10-17-11-19(30-5)24(31-6)26(32-7)21(17)22-18(23)12-20-25(27(22)33-8)35-13-34-20/h9,11-12,15-16,23H,10,13H2,1-8H3/b14-9+/t15-,16-,23+/m0/s1 PZUDCPSZWPLXKT-VDJLVHAZSA-N C/C=C(/C(=O)O[C@@H]1[C@@H](C)[C@@H](C)Cc2c(c3c1cc1OCOc1c3OC)c(OC)c(c(c2)OC)OC)\C NPC122306 n.a. 4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol 5318947 UNPD45476 12541 C42H32O10 696.1995472 -3.8854 4.98 6.329 0 8 180.3 6 8 52 2 InChI=1S/C42H32O10/c43-26-7-3-21(4-8-26)1-2-22-13-33(49)39-35(14-22)51-41(23-5-9-27(44)10-6-23)37(39)25-17-34(50)40-36(18-25)52-42(31-12-11-28(45)20-32(31)48)38(40)24-15-29(46)19-30(47)16-24/h1-20,37-38,41-50H/b2-1+/t37-,38-,41+,42+/m0/s1 LSXNDESCRJSFBR-LCCNWPCHSA-N Oc1ccc(cc1)[C@H]1Oc2c([C@@H]1c1cc(O)c3c(c1)O[C@@H]([C@H]3c1cc(O)cc(c1)O)c1ccc(cc1O)O)c(O)cc(c2)/C=C/c1ccc(cc1)O NPC122317 n.a. UNPD79662 C16H14N2O3 282.1004423 -0.448 2.67 1.452 3 0 53.35 2 4 21 0 InChI=1S/C16H14N2O3/c1-20-13-7-10-9-5-6-17-11-3-4-15(19)18(16(9)11)12(10)8-14(13)21-2/h5-8H,3-4H2,1-2H3 IADMIUYBUNCODN-UHFFFAOYSA-N COc1cc2c(cc1OC)c1c3n2C(=O)CCc3ncc1 NPC122318 n.a. 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol 225688 25806 C30H50O 426.3861662 2.3656 4.65 11.448 1 1 20.23 0 5 31 1 InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3 FSLPMRQHCOLESF-UHFFFAOYSA-N CC1CCC2(C(C1C)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CCC(C1(C)C)O)C NPC122319 n.a. UNPD133606 C17H19NO5 317.1263227 -1.4593 2.67 -0.057 4 2 71.39 1 5 23 0 InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/t9-,14+,15-,16+,17+/m1/s1 ZSTPNQLNQBRLQF-GKSQQYPGSA-N CO[C@@H]1C=C[C@]23[C@H](C1)N(C[C@H]2O)[C@H](c1c3cc2OCOc2c1)O NPC122323 n.a. 2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate 5281267 ZINC000013525418 C24H39NO4 405.2879087 0.678 3.55 2.976 5 1 66.84 5 3 29 0 InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1 GMHWATCMBXIANN-IOJUAHGHSA-N CN(CCOC(=O)/C=C/1\CC[C@H]2[C@H]([C@H]1C)C(=O)C[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C NPC122342 n.a. (3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 11004815 UNPD3939 C29H50O3 446.3759955 -0.0394 4.32 7.48 3 3 60.69 6 4 32 1 InChI=1S/C29H50O3/c1-7-19(17(2)3)14-25(31)18(4)22-8-9-23-27-24(11-13-29(22,23)6)28(5)12-10-21(30)15-20(28)16-26(27)32/h16-19,21-27,30-32H,7-15H2,1-6H3/t18-,19+,21-,22+,23-,24-,25+,26+,27-,28-,29+/m0/s1 NZSAHCYFUVNLPX-VYNSOXFUSA-N CC[C@@H](C(C)C)C[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)O NPC122355 n.a. ZINC000033832146 C30H38O8 526.2566682 0.3125 3.88 3.549 3 6 147.68 9 3 38 1 InChI=1S/C30H38O8/c1-15(2)7-8-17(16(3)4)13-21-24(33)20(11-12-30(5,6)37)25(34)23-26(35)27(36)29(38-28(21)23)19-10-9-18(31)14-22(19)32/h7,9-10,14,17,27,29,31-34,36-37H,3,8,11-13H2,1-2,4-6H3/t17-,27-,29+/m0/s1 OHXDPXPZNDUNMG-PDHIKYSRSA-N CC(=CC[C@H](C(=C)C)Cc1c2O[C@H](c3ccc(cc3O)O)[C@H](C(=O)c2c(c(c1O)CCC(O)(C)C)O)O)C NPC122357 n.a. 1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]ethanone 5321295 ZINC000070457464 19840 C20H28O11 444.1631617 -3.708 2.45 -0.607 10 6 175.37 6 3 31 1 InChI=1S/C20H28O11/c1-8(22)10-3-5-11(6-4-10)29-20-18(16(26)14(24)12(7-21)30-20)31-19-17(27)15(25)13(23)9(2)28-19/h3-6,9,12-21,23-27H,7H2,1-2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19-,20+/m0/s1 FOOOHAFYCMYYBP-QLDOSHOCSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC122361 n.a. UNPD188124 C21H22O6 370.1416384 -0.4871 3.11 4.089 4 0 63.22 5 4 27 0 InChI=1S/C21H22O6/c1-5-8-21-10-16(23-3)17(22)19(24-4)20(21)27-18(12(21)2)13-6-7-14-15(9-13)26-11-25-14/h5-7,9-10,12,18H,1,8,11H2,2-4H3/t12-,18+,21+/m0/s1 GAIYJSQKRRARSH-VXOKYEDTSA-N C=CC[C@]12C=C(OC)C(=O)C(=C1O[C@H]([C@@H]2C)c1ccc2c(c1)OCO2)OC NPC122363 n.a. 2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one 25096977 C22H26O8 418.1627678 -0.9337 3 1.684 5 5 152.36 6 2 30 0 InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h25-29H,6-8H2,1-5H3 PPRFIMGXDRYLGD-UHFFFAOYSA-N CCCC(=O)c1c(O)c(CC2=C(O)C(C(=O)C(=C2O)C(=O)C)(C)C)c(c(c1O)C)O NPC122366 n.a. ZINC000038300345 C21H30O11 458.1788118 -2.7031 2.56 -1.179 11 7 178.53 8 2 32 2 InChI=1S/C21H30O11/c1-2-13(8-6-4-3-5-7-9-22)31-19-17(26)16(25)15(24)14(32-19)10-29-20-18(27)21(28,11-23)12-30-20/h5,7,13-20,22-28H,2,9-12H2,1H3/b7-5+/t13-,14+,15+,16-,17+,18-,19+,20+,21+/m0/s1 GSJDAQQWMTXNPK-PHTIMLHRSA-N OC/C=C/C#CC#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O)CC NPC122369 n.a. (2R,4R)-N-(2-aminobutanoyl)-N-[(4S,5S)-7-amino-5-formyl-4-hydroxy-1-imino-3,6-dioxo-2-phenylnonan-5-yl]-3,4-dichloropyrrolidine-2-carboxamide 177855 1931 C25H33Cl2N5O6 569.1807891 -4.025 2.78 2.481 11 5 196.74 15 2 38 2 InChI=1S/C25H33Cl2N5O6/c1-3-16(29)21(35)25(12-33,22(36)20(34)14(10-28)13-8-6-5-7-9-13)32(23(37)17(30)4-2)24(38)19-18(27)15(26)11-31-19/h5-10,12,14-19,22,28,31,36H,3-4,11,29-30H2,1-2H3/t14?,15-,16?,17?,18?,19+,22-,25+/m1/s1 MUWSKAXEQCKXQN-KJRKMCEKSA-N CCC(C(=O)[C@@]([C@@H](C(=O)C(c1ccccc1)C=N)O)(N(C(=O)[C@H]1NC[C@H](C1Cl)Cl)C(=O)C(CC)N)C=O)N NPC122371 n.a. (3R,4R)-3,4-bis[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-2-one 146425 UNPD20353 C20H22O6 358.1416384 -0.9121 3 2.415 2 2 85.22 6 3 26 0 InChI=1S/C20H22O6/c1-24-18-5-3-12(9-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-19(25-2)17(22)10-13/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 IDASJTBLBSIWHG-LSDHHAIUSA-N COc1ccc(cc1O)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)O)OC NPC122387 n.a. ZINC000085644142 C28H26O17 634.1169994 -4.9044 2.67 0.38 8 10 290.43 10 4 45 1 InChI=1S/C28H26O17/c1-9-19(8-42-25(39)10-2-13(29)20(35)14(30)3-10)43-28(45-27(41)12-6-17(33)22(37)18(34)7-12)23(38)24(9)44-26(40)11-4-15(31)21(36)16(32)5-11/h2-7,9,19,23-24,28-38H,8H2,1H3/t9-,19-,23-,24+,28+/m1/s1 CVSJAEDEQRGVEG-BKGMFYNISA-N C[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC122403 n.a. MOL004897 C30H48O4 472.35526 1.0391 4.32 8.349 4 3 77.76 2 5 34 1 InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22-,23-,25-,26-,27-,28-,29+,30-/m0/s1 VVWRIMSHBALFKN-PIOKQBTHSA-N OC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@]1([C@H]2CC=C2[C@@]1(C)CC[C@]1([C@H]2C[C@@](CC1)(C)C(=O)O)C)C)C NPC122405 n.a. 10938621 UNPD51182 C29H36O2 416.2715304 2.308 4.43 9.08 0 0 18.46 0 5 31 1 InChI=1S/C29H36O2/c1-27(2)15-9-16-28(3)23(18-21-10-5-7-12-25(21)30-28)14-17-29(4)24(20-27)19-22-11-6-8-13-26(22)31-29/h5-13,15,23-24H,14,16-20H2,1-4H3/b15-9+/t23-,24+,28+,29+/m0/s1 ISSPUSZYYOWQJE-LBGGBEFWSA-N CC1(C)/C=C/C[C@@]2(C)Oc3ccccc3C[C@@H]2CC[C@@]2([C@@H](C1)Cc1ccccc1O2)C NPC122409 n.a. (2Z)-2-hydroxyimino-1-(4-hydroxyphenyl)ethanone 6412242 UNPD98262 C8H7NO3 165.0425931 -0.3141 1.9 1.048 1 2 69.89 2 1 12 0 InChI=1S/C8H7NO3/c10-7-3-1-6(2-4-7)8(11)5-9-12/h1-5,10,12H/b9-5- QIMBQAFHVVTXTD-UITAMQMPSA-N O/N=C\C(=O)c1ccc(cc1)O NPC12241 n.a. UNPD13164 C26H22O15 574.09587 -5.5065 2.67 -1.602 7 10 264.13 5 5 41 1 InChI=1S/C26H22O15/c27-9-3-8-14(4-10(9)28)40-15-5-11(29)17(22(35)18(15)19(8)32)25-24(37)23(36)21(34)16(41-25)6-39-26(38)7-1-12(30)20(33)13(31)2-7/h1-5,16,21,23-25,27-31,33-37H,6H2/t16-,21-,23+,24-,25+/m1/s1 PIAVWKNSDNBFSQ-QAAFULBCSA-N O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O NPC122411 n.a. UNPD45071 C58H85N13O16S 1251.595795 -5.4287 4.54 3.188 28 16 519.37 37 4 88 3 InChI=1S/C58H85N13O16S/c1-31(2)26-40(54(83)65-37(49(60)78)22-25-88-5)64-46(75)30-61-51(80)41(28-35-16-18-36(73)19-17-35)67-55(84)42(27-34-12-7-6-8-13-34)68-57(86)48(33(4)72)70-53(82)38(14-9-10-23-59)66-56(85)44-15-11-24-71(44)58(87)43(29-47(76)77)69-50(79)32(3)62-52(81)39-20-21-45(74)63-39/h6-8,12-13,16-19,31-33,37-44,48,72-73H,9-11,14-15,20-30,59H2,1-5H3,(H2,60,78)(H,61,80)(H,62,81)(H,63,74)(H,64,75)(H,65,83)(H,66,85)(H,67,84)(H,68,86)(H,69,79)(H,70,82)(H,76,77)/t32-,33+,37-,38-,39-,40-,41-,42-,43-,44+,48-/m0/s1 JDWGXVXQFARQIG-HEHXZWNGSA-N NCCCC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=NCC(=N[C@H](C(=N[C@H](C(=N)O)CCSC)O)CC(C)C)O)O)Cc1ccc(cc1)O)O)Cc1ccccc1)O)[C@H](O)C)O)N=C([C@H]1CCCN1C(=O)[C@@H](N=C([C@@H](N=C([C@@H]1CCC(=N1)O)O)C)O)CC(=O)O)O NPC122414 n.a. (3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol 20843308 UNPD118427 4962 C29H46O 410.3548661 1.5793 4.54 10.068 1 1 20.23 5 4 30 1 InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1 OQMZNAMGEHIHNN-ZIJHXTSPSA-N CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC122415 n.a. 101967008 UNPD40342 27795 C30H44O4 468.3239599 2.1977 4.32 6.711 4 2 66.76 0 6 34 1 InChI=1S/C30H44O4/c1-25(2)16-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,7)28(17,6)14-15-30(18)23(22(25)32)34-24(30)33/h8-9,19-23,31-32H,10-16H2,1-7H3/t19-,20+,21+,22+,23+,27-,28+,29+,30-/m0/s1 GGPUTPVILFAMBK-WWDUYRIUSA-N O[C@@H]1[C@H]2OC(=O)[C@@]32CC[C@@]2(C(=C3CC1(C)C)C=C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C NPC122420 n.a. (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5-propan-2-yloctan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 15976101 MOL000033 C30H52O 428.4018163 1.5556 4.65 12.164 1 1 20.23 7 4 31 1 InChI=1S/C30H52O/c1-7-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11,20-22,24-28,31H,7-10,12-19H2,1-6H3/t21-,22+,24+,25+,26-,27+,28+,29+,30-/m1/s1 KLEXDBGYSOIREE-UIFQYPGESA-N CCC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC122422 n.a. 10623623 16370 C31H50O2 454.3810808 2.3145 4.65 9.782 2 1 37.3 6 5 33 1 InChI=1S/C31H50O2/c1-20(22(3)18-32)8-9-21(2)23-12-14-29(7)25-11-10-24-27(4,5)26(33)13-15-30(24)19-31(25,30)17-16-28(23,29)6/h21-25,32H,1,8-19H2,2-7H3/t21-,22?,23-,24+,25+,28-,29+,30-,31+/m1/s1 OKILVWSNJYSCMZ-IUNBOQICSA-N OCC(C(=C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C)C NPC122432 n.a. (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one 17754954 UNPD39979 C19H18O6 342.1103383 -1.1112 2.89 2.771 2 2 85.22 4 4 25 0 InChI=1S/C19H18O6/c20-15-3-1-12(7-16(15)21)6-14-13(9-23-19(14)22)5-11-2-4-17-18(8-11)25-10-24-17/h1-4,7-8,13-14,20-21H,5-6,9-10H2/t13-,14+/m0/s1 DVKRBDZWNSHISF-UONOGXRCSA-N O=C1OC[C@@H]([C@H]1Cc1ccc(c(c1)O)O)Cc1ccc2c(c1)OCO2 NPC122434 n.a. (2S,3R,4S,5R)-2-[3-hydroxy-5-(6-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl)phenoxy]oxane-3,4,5-triol 190453 32811 C24H26O9 458.1576824 -2.3192 3.11 1.591 5 5 141.98 3 5 33 0 InChI=1S/C24H26O9/c1-24(2)20(27)7-12-3-11-6-17(32-18(11)9-19(12)33-24)13-4-14(25)8-15(5-13)31-23-22(29)21(28)16(26)10-30-23/h3-6,8-9,16,20-23,25-29H,7,10H2,1-2H3/t16-,20?,21+,22-,23+/m1/s1 OHVJCFZJKPEJRL-BOWLQXBNSA-N Oc1cc(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)cc(c1)c1oc2c(c1)cc1c(c2)OC(C(C1)O)(C)C NPC12244 n.a. 5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one 57390787 UNPD92415 C25H28O13 536.152991 -3.5414 2.78 -0.409 6 5 182.83 8 4 38 0 InChI=1S/C25H28O13/c1-32-12-6-14(34-3)13(33-2)5-10(12)11-9-36-15-7-16(24(35-4)21(29)18(15)19(11)27)37-25-23(31)22(30)20(28)17(8-26)38-25/h5-7,9,17,20,22-23,25-26,28-31H,8H2,1-4H3/t17-,20-,22+,23-,25-/m1/s1 AMUAOTIJXYEFIP-VIUVDTKASA-N OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2cc(OC)c(cc2OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC122447 n.a. MOL005902 C13H24 180.1878008 0.251 2.89 6.911 0 0 0 1 2 13 1 InChI=1S/C13H24/c1-13(2)10-6-9-12(13)11-7-4-3-5-8-11/h11-12H,3-10H2,1-2H3/t12-/m0/s1 FOFPZJOWGBADIY-LBPRGKRZSA-N CC1(C)CCC[C@H]1C1CCCCC1 NPC122455 n.a. (3S,4S,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 101630496 UNPD87941 C31H54O 442.4174663 2.1115 4.76 12.494 1 1 20.23 6 4 32 1 InChI=1S/C31H54O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h15,20-25,27-28,32H,9-14,16-19H2,1-8H3/t21-,22+,23-,24-,25+,27-,28+,29+,30-,31+/m1/s1 LIFKAAHZMQCHLG-NFDVQTHOSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C NPC122470 n.a. UNPD108533 C22H35NO 329.2718647 0.6925 3.66 5.457 2 1 29.1 2 4 24 1 InChI=1S/C22H35NO/c1-14(23-4)18-7-8-19-17-6-5-15-13-16(24)9-11-21(15,2)20(17)10-12-22(18,19)3/h13-14,17-20,23H,5-12H2,1-4H3/t14-,17-,18+,19-,20-,21-,22+/m0/s1 HTVILJWNNLIWMP-IJDPAOOOSA-N CN[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C NPC122475 n.a. 5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one 52931497 17937 C30H42O8 530.2879683 -1.2147 3.88 2.721 8 4 125.68 3 6 38 0 InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21-,22+,24-,25-,26?,27-,28-,29+,30-/m0/s1 MYEJFUXQJGHEQK-VHQBXUGUSA-N OC1[C@H](O[C@H]2CC[C@]3(C(=C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C)OC([C@@H]([C@@H]1O)O)C NPC122483 n.a. 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6,8-dimethylchromen-4-one 10065066 ZINC000014727455 6365 C18H16O6 328.0946882 -0.6523 2.78 1.776 1 3 96.22 2 3 24 0 InChI=1S/C18H16O6/c1-8-16(22)15-13(21)7-14(10-4-5-11(19)12(20)6-10)24-18(15)9(2)17(8)23-3/h4-7,19-20,22H,1-3H3 QDEUSJBJDJYZOM-UHFFFAOYSA-N COc1c(C)c(O)c2c(c1C)oc(cc2=O)c1ccc(c(c1)O)O NPC122487 n.a. 4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene 528708 26918 C15H20 200.1565006 2.1572 3.11 7.326 0 0 0 1 2 15 1 InChI=1S/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3 CUUMXRBKJIDIAY-UHFFFAOYSA-N CC(C1CC=C(c2c1cc(C)cc2)C)C NPC122501 n.a. 2-hydroxy-3-methylanthracene-9,10-dione 10889963 ZINC000014488654 23073 C15H10O3 238.0629942 -0.3459 2.78 2.801 2 1 54.37 0 3 18 0 InChI=1S/C15H10O3/c1-8-6-11-12(7-13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7,16H,1H3 RNJHIYAJJKOFIO-UHFFFAOYSA-N O=C1c2cc(O)c(cc2C(=O)c2c1cccc2)C NPC122510 n.a. N-(furan-2-ylmethyl)-5H-purin-6-amine 409735 12223 C10H9N5O 215.0807099 -2.3265 1.9 -0.382 5 1 74.61 2 3 16 0 InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6,8H,4H2,(H,11,12,13,14,15) AXUWBWDLAWSZPB-UHFFFAOYSA-N C1=NC(=NCc2ccco2)C2C(=NC=N2)N1 NPC122512 n.a. UNPD156701 C15H14O5 274.0841235 -2.2713 2.56 1.007 0 4 90.15 1 3 20 0 InChI=1S/C15H14O5/c16-8-1-2-10(12(18)5-8)14-4-3-11-13(19)6-9(17)7-15(11)20-14/h1-2,5-7,14,16-19H,3-4H2/t14-/m0/s1 DIDKWDDDUNDCBA-AWEZNQCLSA-N Oc1ccc(c(c1)O)[C@@H]1CCc2c(O1)cc(cc2O)O NPC122513 n.a. 2,4,5-trimethoxyphenol 12445134 UNPD63292 C9H12O4 184.0735589 -0.6157 2.01 0.501 0 1 47.92 3 1 13 0 InChI=1S/C9H12O4/c1-11-7-5-9(13-3)8(12-2)4-6(7)10/h4-5,10H,1-3H3 QUPHIMRKLSEULX-UHFFFAOYSA-N COc1cc(OC)c(cc1OC)O NPC122519 n.a. (E,9S)-9-hydroxy-11-[(2S,3S,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid 102339348 C18H32O6 344.2198887 -3.7769 2.78 2.06 6 4 107.22 12 1 24 1 InChI=1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16-,17-/m0/s1 BHWUKOCNOLCGLB-OAEUSZHOSA-N CC[C@@H]([C@@H]1C[C@@H]([C@@H](O1)/C=C/[C@H](CCCCCCCC(=O)O)O)O)O NPC122559 n.a. [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 12149208 ZINC000096023756 C39H56O4 588.4178603 3.041 5.31 13.862 2 2 66.76 5 6 43 1 InChI=1S/C39H56O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23,26-27,30-32,34,40-41H,1,11,13,15-22H2,2-8H3/b14-10+/t26-,27+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1 NIKLINODNHPPMX-HBWVHPEESA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C)/C=C/c1ccc(c(c1)O)O NPC12256 n.a. UNPD191080 C29H48O3 444.3603454 0.7042 4.32 6.959 3 2 52.99 4 5 32 1 InChI=1S/C29H48O3/c1-17(2)18(3)19(4)25(31)28(7)29(32-28)15-12-24-22-9-8-20-16-21(30)10-13-26(20,5)23(22)11-14-27(24,29)6/h8,17-19,21-25,30-31H,9-16H2,1-7H3/t18-,19-,21+,22+,23+,24-,25-,26-,27-,28-,29-/m0/s1 CIBBJGAKYYGAAG-BCEFRXMFSA-N O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@H]2CC[C@]2([C@H]3CC[C@@]32O[C@@]3(C)[C@H]([C@H]([C@H](C(C)C)C)C)O)C)C1)C NPC122563 n.a. (4R,7S,12bS)-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol 118701642 C16H17NO3 271.1208434 -0.7904 2.78 -0.127 4 3 61.72 0 5 20 0 InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9?,10-,12+,15?,16+/m1/s1 ONBWJWYUHXVEJS-PEAXOMLKSA-N O[C@H]1C=CC2[C@@]34C1Oc1c4c(C[C@H]2NCC3)ccc1O NPC122565 n.a. 2-methylprop-2-en-1-ol 10557 MOL006001 C4H8O 72.05751488 0.7052 1.79 -0.033 1 1 20.23 1 0 5 0 InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3 BYDRTKVGBRTTIT-UHFFFAOYSA-N CC(=C)CO NPC122581 n.a. 3-methylbutyl (E)-8-methylnon-6-enoate 91695620 C15H28O2 240.2089301 0.9605 2.89 5.754 2 0 26.3 10 0 17 1 InChI=1S/C15H28O2/c1-13(2)9-7-5-6-8-10-15(16)17-12-11-14(3)4/h7,9,13-14H,5-6,8,10-12H2,1-4H3/b9-7+ YWFMHFBFSKQAMK-VQHVLOKHSA-N CC(CCOC(=O)CCCC/C=C/C(C)C)C NPC122601 n.a. (E)-N-[(2S,3S,4R)-17-[1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylbut-2-enamide 5321126 25335 C28H48N2O3 460.3664934 1.2672 3.99 6.176 5 3 76.29 4 4 33 1 InChI=1S/C28H48N2O3/c1-8-16(2)26(33)29-24-23(31)15-28(5)21-13-14-27(4)19(17(3)30(6)7)11-12-20(27)18(21)9-10-22(28)25(24)32/h8,17-25,31-32H,9-15H2,1-7H3,(H,29,33)/b16-8+/t17?,18?,19?,20?,21?,22?,23-,24-,25+,27?,28?/m0/s1 DYGGJZQCTQNOMK-VLBQUPBISA-N C/C=C(/C(=N[C@H]1[C@@H](O)CC2(C([C@H]1O)CCC1C2CCC2(C1CCC2C(N(C)C)C)C)C)O)\C NPC122604 n.a. 4-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,6-dihydroxybenzoic acid 100998033 UNPD162290 C19H22O13 458.1060408 -2.2303 2.12 0.381 10 4 195.35 10 2 32 0 InChI=1S/C19H22O13/c1-7(20)28-6-13-16(29-8(2)21)17(30-9(3)22)15(25)19(32-13)31-10-4-11(23)14(18(26)27)12(24)5-10/h4-5,13,15-17,19,23-25H,6H2,1-3H3,(H,26,27)/t13-,15-,16-,17-,19-/m1/s1 DUMGUBGOMIWXTN-OAIGWWADSA-N CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)O NPC122610 n.a. 52937473 UNPD200270 C18H21NO4 315.1470582 -0.5921 2.89 1.283 3 1 59 3 4 23 0 InChI=1S/C18H21NO4/c1-11(20)23-13-3-4-18-5-6-19(17(18)8-13)10-12-7-15(21)16(22-2)9-14(12)18/h3-4,7,9,13,17,21H,5-6,8,10H2,1-2H3/t13-,17+,18+/m1/s1 PYDMGSCBOZAZJX-BVGQSLNGSA-N COc1cc2c(cc1O)CN1[C@@H]3[C@@]2(C=C[C@H](C3)OC(=O)C)CC1 NPC122611 n.a. UNPD133447 C32H40O16 680.2316352 -2.3096 3.22 -0.783 16 6 245.04 8 6 48 2 InChI=1S/C32H40O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t15-,16-,19-,20+,21-,22+,23-,24-,25+,26-,28-,30+,31-,32+/m0/s1 ITAQGRSJJGHHKP-QHINIFMUSA-N OC[C@@H]1O[C@H](OC2=C[C@]3(C)C(=C(C2=O)C)C[C@H]2[C@]45[C@H]3[C@@H](O)[C@H](O)[C@@]([C@@H]5[C@@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)[C@H]([C@@H]([C@H]1O)O)O NPC122614 n.a. UNPD94701 C21H20O6 368.1259884 -0.5893 3.11 2.758 2 1 74.22 4 4 27 0 InChI=1S/C21H20O6/c1-24-18-4-2-14(10-17(18)22)9-16-15(12-27-21(16)23)8-13-3-5-19-20(11-13)26-7-6-25-19/h2-5,9-11,15,22H,6-8,12H2,1H3/b16-9+/t15-/m0/s1 GRODRRJBLWFRFZ-WNLSXJKCSA-N COc1ccc(cc1O)/C=C/1\[C@H](COC1=O)Cc1ccc2c(c1)OCCO2 NPC12262 n.a. UNPD52762 C11H8O2 172.0524295 1.7236 2.45 3.67 2 0 26.3 1 1 13 0 InChI=1S/C11H8O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h1,5,7,10H,8-9H2/t6-,10-/m1/s1 FRTIRZDYHKNXHV-LHLIQPBNSA-N C#CC#CC=C=C[C@@H]1CCC(=O)O1 NPC122647 n.a. 2-[4-(4-methylpent-3-enyl)furan-2-yl]cyclohexa-2,5-diene-1,4-dione 13850221 UNPD75964 C16H16O3 256.1099444 1.6124 2.89 2.715 2 0 47.28 4 2 19 0 InChI=1S/C16H16O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-10H,3,5H2,1-2H3 ITBIJGTUAQJEBZ-UHFFFAOYSA-N CC(=CCCc1coc(c1)C1=CC(=O)C=CC1=O)C NPC122663 n.a. 46882992 UNPD66103 C32H44O7 540.3087037 0.1577 4.21 6.21 7 2 110.13 11 4 39 2 InChI=1S/C32H44O7/c1-7-8-9-10-11-12-13-14-25(34)39-29-19(2)17-31-20(3)15-24-26(30(24,5)6)23(28(31)36)16-22(18-38-21(4)33)27(35)32(29,31)37/h11-14,16-17,20,23-24,26-27,29,35,37H,7-10,15,18H2,1-6H3/b12-11+,14-13-/t20-,23+,24-,26+,27-,29+,31+,32+/m1/s1 SYXKKJDQNXPUSI-QOIHGNKFSA-N CCCCC/C=C/C=C\C(=O)O[C@H]1C(=C[C@]23[C@]1(O)[C@H](O)C(=C[C@H](C3=O)[C@H]1[C@@H](C[C@H]2C)C1(C)C)COC(=O)C)C NPC122666 n.a. 1,4-dimethylbicyclo[2.1.0]pentane 557086 C7H12 96.09390038 1.1254 2.23 3.595 0 0 0 0 2 7 0 InChI=1S/C7H12/c1-6-3-4-7(6,2)5-6/h3-5H2,1-2H3 GPBOEIMNJNTXIT-UHFFFAOYSA-N CC12CCC2(C1)C NPC12269 n.a. (1aS,4aR,7aS,7bR)-1,1,7-trimethyl-4-methylidene-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene 91746537 33715 C15H24 204.1878008 2.1549 3.11 6.544 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3/t10?,11-,12-,13-,14-/m0/s1 ITYNGVSTWVVPIC-NSIINPIOSA-N CC1CC[C@@H]2[C@H]1[C@@H]1[C@@H](C1(C)C)CCC2=C NPC122725 n.a. (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid 102004824 C55H86O24 1130.550904 -3.9256 4.87 2.112 24 13 388.04 16 8 79 3 InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52-,53+,54+,55-/m0/s1 AXNVHPCVMSNXNP-JVDJOBJGSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC122740 n.a. (5S)-2-methyl-5-[5-(2-methylpropyl)furan-3-yl]cyclohex-2-en-1-ol 5315456 2377 C15H22O2 234.1619799 0.8966 2.89 3.233 1 1 33.37 3 2 17 0 InChI=1S/C15H22O2/c1-10(2)6-14-7-13(9-17-14)12-5-4-11(3)15(16)8-12/h4,7,9-10,12,15-16H,5-6,8H2,1-3H3/t12-,15?/m0/s1 SNMIMWYZCXBQQW-SFVWDYPZSA-N CC(Cc1occ(c1)[C@H]1CC=C(C(C1)O)C)C NPC122752 n.a. UNPD28821 C43H65NO7 707.4761034 0.6016 5.31 4.831 8 2 106.81 1 7 51 0 InChI=1S/C43H65NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19,27-30,32,34-37,45,47H,1,9-18,20-24H2,2-8H3/b26-19+/t27-,28-,29-,30-,32+,34-,35-,36+,37+,40+,41-,42+,43-/m1/s1 DCBUZOVCNASVLD-UFEHTTNFSA-N C=C1CCCC2=NC[C@H]([C@@H](C[C@]32CCC(=C([C@H]3/C=C(\C)/[C@@H](C[C@@H]2O[C@@]3(O[C@]4(O[C@H](C1)CC[C@]4(C)O)CC3)C[C@H]2C)O)C)[C@H]1OC(=O)[C@@H](C1)C)C)C NPC122763 n.a. UNPD93067 C15H26O2 238.1932801 0.0838 2.89 2.195 2 2 40.46 1 2 17 0 InChI=1S/C15H26O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h12,16-17H,1,5-10H2,2-4H3/t12-,14-,15-/m1/s1 XLVSKPCUSVQGDB-BPLDGKMQSA-N C=C1CCC[C@]2([C@@]1(O)C[C@@H](CC2)C(O)(C)C)C NPC122766 n.a. 5317127 7038 C21H24N2O4 368.1736072 -0.7948 3.11 1.567 6 3 85.79 3 3 27 0 InChI=1S/C21H24N2O4/c1-3-12-10-23-17-8-14-13-6-4-5-7-16(13)22-18(14)21(23,26)9-15(12)20(17,11-24)19(25)27-2/h3-7,15,17,22,24,26H,8-11H2,1-2H3 ZROBSNVANUBAJZ-UHFFFAOYSA-N CC=C1CN2C3C(C1CC2(O)c1c(C3)c2c([nH]1)cccc2)(CO)C(=O)OC NPC122767 n.a. 101936029 UNPD28379 C15H24N2O2 264.183778 -3.1437 2.67 0.842 4 1 43.78 0 4 19 0 InChI=1S/C15H24N2O2/c18-14-6-3-5-12-10-8-11(15(19)17(12)14)13-4-1-2-7-16(13)9-10/h10-14,18H,1-9H2/t10-,11+,12+,13-,14+/m1/s1 DFYHVSRWEQLWAJ-HTOAHKCRSA-N O[C@H]1CCC[C@@H]2N1C(=O)[C@H]1C[C@@H]2CN2[C@@H]1CCCC2 NPC12280 n.a. 37915 18002 C25H41NO8 483.2832173 -4.0185 3.22 -1.247 9 4 121.08 6 6 34 0 InChI=1S/C25H41NO8/c1-6-26-10-22(11-31-2)13(27)7-14(32-3)25-12-8-23(29)15(33-4)9-24(30,16(12)21(23)28)17(20(25)26)18(34-5)19(22)25/h12-21,27-30H,6-11H2,1-5H3/t12-,13?,14?,15+,16-,17?,18?,19-,20-,21?,22?,23+,24-,25?/m1/s1 WZGCQIYOKDLWMF-QTIOXICHSA-N COCC12CN(CC)[C@H]3C4([C@@H]2C(OC)C3[C@@]2([C@@H]3[C@H]4C[C@@](C3O)([C@H](C2)OC)O)O)C(CC1O)OC NPC122805 n.a. 44559120 UNPD94961 C30H48O2 440.3654308 1.4294 4.54 8.389 2 1 29.46 0 6 32 1 InChI=1S/C30H48O2/c1-19-8-14-29-17-16-28(7)27(6)13-9-21-25(3,4)23(31)11-12-26(21,5)22(27)10-15-30(28,32-18-29)24(29)20(19)2/h10,15,19-24,31H,8-9,11-14,16-18H2,1-7H3/t19-,20+,21+,22-,23+,24-,26+,27-,28+,29-,30+/m1/s1 IHYMCZXESXXHQU-BIGADOPWSA-N C[C@@H]1CC[C@@]23[C@@H]([C@H]1C)[C@]1(C=C[C@H]4[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O)OC3 NPC122814 n.a. UNPD78160 C50H74O14 898.507857 -1.5424 5.42 3.076 14 3 170.06 7 8 64 1 InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31+,32+,35+,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,49-,50-/m0/s1 QLFZZSKTJWDQOS-MRRBQMOBSA-N CO[C@@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@@]2(O)[C@@H](C=C([C@@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@@]1(C2)C=C[C@@H]([C@H](O1)C1CCCCC1)C NPC122817 n.a. UNPD97854 C15H20O5 280.1310737 -0.5103 2.56 0.203 5 1 76.13 3 3 20 0 InChI=1S/C15H20O5/c1-7-4-11-10(9(3)14(18)19-11)6-13-15(7,20-13)12(17)5-8(2)16/h7,10-13,17H,3-6H2,1-2H3/t7-,10+,11+,12-,13+,15+/m0/s1 BTERVGRTNQJMQT-OLCQZNMOSA-N CC(=O)C[C@@H]([C@]12O[C@@H]2C[C@H]2[C@@H](C[C@@H]1C)OC(=O)C2=C)O NPC122818 n.a. UNPD146721 C33H28O24 808.0970518 -7.1457 2.45 -5.851 18 11 381.72 4 7 57 2 InChI=1S/C33H28O24/c34-5-13-19-18(42)21(26(51-13)55-24(43)7-1-9(35)16(40)10(36)2-7)52-25(44)8-3-11(37)17(41)20-15(8)22-29(27(45)53-19)4-14(39)31(47,32(22,48)56-20)57-30(29)28(46)54-23-12(38)6-50-33(23,30)49/h1-3,12-13,18-19,21-23,26,34-38,40-42,47-49H,4-6H2/t12-,13+,18-,19+,21+,22+,23+,26-,29-,30-,31+,32+,33-/m0/s1 GIADMMRDAJABJM-YYDKXKLASA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]2[C@H]([C@@H]1OC(=O)[C@]13CC(=O)[C@]([C@]4([C@@H]1c1c(C(=O)O2)cc(c(c1O4)O)O)O)(O[C@]13C(=O)O[C@H]2[C@]1(O)OC[C@@H]2O)O)O NPC122824 n.a. UNPD158384 C13H16N2 200.1313485 -0.5237 2.67 4.629 2 1 28.68 3 2 15 0 InChI=1S/C13H16N2/c1-3-10(2)13-14-9-12(15-13)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,14,15)/t10-/m0/s1 YZWPFKGGJAECGQ-JTQLQIEISA-N CC[C@@H](c1ncc([nH]1)c1ccccc1)C NPC122838 n.a. [(2S,3R,4S,5S,6R)-2-[[9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3H-benzo[f][2]benzofuran-4-yl]oxy]-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate 71607539 UNPD214834 C35H38O17 730.2108998 -3.5608 3.44 0.386 12 5 227.59 10 7 52 1 InChI=1S/C35H38O17/c1-13-30(51-34-28(40)27(39)26(38)23(10-36)50-34)29(41)32(49-14(2)37)35(48-13)52-31-17-9-21(44-4)20(43-3)8-16(17)24(25-18(31)11-45-33(25)42)15-5-6-19-22(7-15)47-12-46-19/h5-9,13,23,26-30,32,34-36,38-41H,10-12H2,1-4H3/t13-,23-,26-,27+,28-,29+,30-,32-,34+,35+/m1/s1 VLDHUFFYSZHMGA-OQHKEKGPSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@H]([C@@H]([C@H]2O)OC(=O)C)Oc2c3COC(=O)c3c(c3c2cc(OC)c(c3)OC)c2ccc3c(c2)OCO3)[C@@H]([C@H]([C@@H]1O)O)O NPC122858 n.a. 4-methyl-1-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-4-ol 20055539 32823 C15H26O 222.1983655 2.1302 3 4.683 1 1 20.23 4 2 16 0 InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3 IRDFGGRWKUKANK-UHFFFAOYSA-N CC(=CCCC(C12CCC(C2C1)(C)O)C)C NPC122862 n.a. UNPD37142 C15H20O4 264.1361591 0.9915 2.67 1.208 4 1 59.06 0 3 19 0 InChI=1S/C15H20O4/c1-8-4-6-10-9(2)14(17)18-12(10)13-15(3,19-13)11(16)7-5-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10-,11-,12-,13+,15+/m0/s1 BBXAUSVGMAQCDJ-RCOKYBRUSA-N C/C/1=C\C[C@H](O)[C@@]2([C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)O2)C NPC122889 n.a. 16132408 UNPD45451 C56H38O31 1206.139704 -10.1749 4.21 -1.977 11 20 545.33 2 11 87 2 InChI=1S/C56H38O31/c57-15-2-1-10(3-17(15)59)47-22(64)4-11-16(58)8-18(60)27(48(11)84-47)32-31-34-30(43(73)46(76)44(31)74)29-33-28(41(71)45(75)42(29)72)26-14(7-21(63)37(67)40(26)70)53(78)83-23-9-82-52(77)12-5-19(61)35(65)38(68)24(12)25-13(6-20(62)36(66)39(25)69)54(79)85-49(23)51(87-56(33)81)50(32)86-55(34)80/h1-3,5-8,22-23,32,47,49-51,57-76H,4,9H2/t22-,23+,32+,47+,49+,50-,51-/m0/s1 DRHVFLXLYQESEQ-DHGKJAGISA-N O[C@H]1Cc2c(O)cc(c(c2O[C@@H]1c1ccc(c(c1)O)O)[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O)O NPC122901 n.a. 1-butyl-3,5-dimethylbenzene 528693 ZINC000070454524 6328 C12H18 162.1408506 0.8217 2.78 6.738 0 0 0 3 1 12 1 InChI=1S/C12H18/c1-4-5-6-12-8-10(2)7-11(3)9-12/h7-9H,4-6H2,1-3H3 GINMJHHVPMUMGK-UHFFFAOYSA-N CCCCc1cc(C)cc(c1)C NPC122902 n.a. UNPD158202 C22H27NO5 385.188923 3.22 4 0 53.99 7 3 28 0 InChI=1S/C22H27NO5/c1-23(2,24)12-11-14-13-19(26-4)22(28-6)20-15(14)7-8-17-16(20)9-10-18(25-3)21(17)27-5/h7-10,13H,11-12H2,1-6H3 JFTZECKIHZVYRN-UHFFFAOYSA-N COc1c(OC)cc(c2c1c1ccc(c(c1cc2)OC)OC)CCN(=O)(C)C NPC122912 n.a. 44584549 9657 C19H22N2O4 342.1579572 -2.3304 2.89 0.635 4 1 71.36 2 4 25 0 InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15-,16+,17-,19+/m1/s1 FLDAHLDTMBMPJD-PPQQRTJISA-N CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3[C@@H]([C@H]2OC[C@H]13)O)CC NPC122922 n.a. [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[(2S)-2-hydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 76332505 UNPD144950 C29H32O11 556.1944618 -2.0829 3.44 2.005 8 5 172.21 9 4 40 0 InChI=1S/C29H32O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,15,21,25-26,28-32,35-36H,11,13H2,1-3H3/b9-6+/t15-,21+,25+,26-,28-,29+/m0/s1 OUGNWRCWQLUXHX-SSJBJWSWSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(cc1)O)c1c(OC)cc(c2c1oc(C[C@@H](O)C)cc2=O)C NPC122924 n.a. (2S)-4-[(2S,13R)-2,13-dihydroxy-13-[(2R)-5-[(2R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 118701178 C37H66O7 622.4808545 -8.3702 4.76 9.788 7 3 105.45 25 3 44 2 InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30-,31+,32+,33?,34+,35+,36?/m0/s1 MBABCNBNDNGODA-GFHFLBMRSA-N CCCCCCCCCC[C@H](C1CC[C@@H](O1)C1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@@H](CC1=C[C@@H](OC1=O)C)O)O)O NPC122943 n.a. UNPD21492 C18H20O5 316.1310737 1.4474 2.89 2.433 3 1 72.83 5 2 23 0 InChI=1S/C18H20O5/c1-6-10(4)18(21)23-17-13-7-14(20)12(11(5)19)8-15(13)22-16(17)9(2)3/h6-8,16-17,20H,2H2,1,3-5H3/b10-6-/t16-,17+/m0/s1 KVBOXPUNLWXDCR-IRMRGROASA-N C/C=C(\C(=O)O[C@H]1[C@@H](Oc2c1cc(O)c(c2)C(=O)C)C(=C)C)/C NPC122948 n.a. 100930992 UNPD130661 C15H18O5 278.1154237 1.5916 2.56 1.505 5 0 53.99 0 2 20 0 InChI=1S/C15H18O5/c1-8-6-11-10(9(2)13(16)17-11)7-12-15(8)5-4-14(3,18-12)19-20-15/h4-5,8,10-12H,2,6-7H2,1,3H3/t8-,10+,11-,12+,14+,15+/m0/s1 IIVUOUVARNRBJN-RBLPLQEDSA-N O=C1O[C@@H]2[C@@H](C1=C)C[C@@H]1[C@@]3([C@H](C2)C)OO[C@@](O1)(C=C3)C NPC122965 n.a. 5,7-dimethoxy-9,10-dihydrophenanthren-2-ol 181686 ZINC000000899160 16158 C16H16O3 256.1099444 -0.4391 2.89 3.215 0 1 38.69 2 3 19 0 InChI=1S/C16H16O3/c1-18-13-8-11-4-3-10-7-12(17)5-6-14(10)16(11)15(9-13)19-2/h5-9,17H,3-4H2,1-2H3 HOVUVTNDNLNINP-UHFFFAOYSA-N COc1cc(OC)c2c(c1)CCc1c2ccc(c1)O NPC122990 n.a. [(1S,2S,5R)-2-methyl-5-prop-1-en-2-ylcyclohexyl] acetate 1268040 C12H20O2 196.1463299 1.6164 2.56 3.135 2 0 26.3 3 1 14 0 InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3/t9-,11+,12-/m0/s1 TUSIZTVSUSBSQI-WCQGTBRESA-N CC(=O)O[C@H]1C[C@@H](CC[C@@H]1C)C(=C)C NPC122996 n.a. UNPD95397 C25H36O5 416.2562743 1.5597 3.66 3.83 5 2 83.83 4 4 30 0 InChI=1S/C25H36O5/c1-15(2)13-19(26)30-20-16(3)17-7-12-25(29)23(5)10-6-9-22(4,21(27)28)18(23)8-11-24(20,25)14-17/h13,17-18,20,29H,3,6-12,14H2,1-2,4-5H3,(H,27,28)/t17-,18-,20+,22-,23-,24+,25-/m1/s1 AAACJXBPRRVSAV-IWOFRZIQSA-N CC(=CC(=O)O[C@H]1C(=C)[C@H]2C[C@]31CC[C@H]1[C@@]([C@]3(O)CC2)(C)CCC[C@@]1(C)C(=O)O)C NPC123006 n.a. 16-hydroxyhexadecanoate 7058075 24487 C16H32O3 271.2273199 -5.0755 2.89 5.324 3 1 60.36 15 0 19 2 InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1 UGAGPNKCDRTDHP-UHFFFAOYSA-M OCCCCCCCCCCCCCCCC(=O)[O-] NPC123017 n.a. UNPD213506 C15H28O4 272.1987594 -0.9039 2.67 1.302 4 3 77.76 10 0 19 0 InChI=1S/C15H28O4/c1-12(2)14(6-5-13(3)18)7-9-15(19,11-17)8-4-10-16/h7,9,12,14,16-17,19H,4-6,8,10-11H2,1-3H3/b9-7+/t14-,15+/m0/s1 NJWSYBDDTXJWEX-LPXAQJHASA-N OCCC[C@@](/C=C/[C@@H](C(C)C)CCC(=O)C)(CO)O NPC123034 n.a. UNPD77685 C15H22O2 234.1619799 1.4838 2.89 3.457 2 2 40.46 8 0 17 0 InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6-,11-9-/t14-,15-/m0/s1 IAEFGPNTEIJHNJ-SIDLZLFVSA-N CC/C=C/C/C=C\C[C@@H]([C@H](C/C=C\C#C)O)O NPC123036 n.a. (3R,4R,5R)-5-[(2S,3R)-4-[(E)-2-carboxyethenyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carbonyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid 10436502 UNPD70945 C25H22O12 514.1111261 -2.6769 2.89 0.232 8 7 211.28 7 4 37 1 InChI=1S/C25H22O12/c26-13-4-2-11(7-15(13)28)22-20(19-10(3-6-18(30)31)1-5-14(27)23(19)37-22)25(35)36-17-9-12(24(33)34)8-16(29)21(17)32/h1-8,16-17,20-22,26-29,32H,9H2,(H,30,31)(H,33,34)/b6-3+/t16-,17-,20-,21-,22-/m1/s1 IJAGKEKOJGWANE-KCBWXHRDSA-N OC(=O)/C=C/c1ccc(c2c1[C@@H](C(=O)O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O NPC12304 n.a. UNPD17630 C78H124O35 1620.792316 -5.5168 6.19 1.603 35 18 536.73 24 12 113 3 InChI=1S/C78H124O35/c1-12-74(8,98)19-13-14-33(2)63(96)99-31-41-50(87)52(89)62(112-67-57(94)53(90)59(34(3)105-67)109-66-58(95)60(40(82)30-102-66)110-64-54(91)46(83)37(79)27-100-64)70(107-41)113-71(97)78-24-22-72(4,5)26-36(78)35-15-16-44-75(9)20-18-45(73(6,7)43(75)17-21-77(44,11)76(35,10)23-25-78)108-68-56(93)51(88)49(86)42(106-68)32-104-69-61(48(85)39(81)29-103-69)111-65-55(92)47(84)38(80)28-101-65/h12,14-15,34,36-62,64-70,79-95,98H,1,13,16-32H2,2-11H3/b33-14+/t34-,36+,37+,38+,39+,40-,41-,42+,43+,44+,45-,46+,47+,48+,49-,50+,51-,52+,53+,54-,55-,56+,57+,58+,59+,60-,61-,62-,64+,65+,66-,67-,68-,69-,70-,74-,75+,76-,77+,78+/m1/s1 PSWTYKAGISJRNR-NGTIYQMQSA-N C=C[C@](CC/C=C(/C(=O)OC[C@H]1O[C@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@@H]4[C@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@H](C2(C)C)O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3OC[C@@H]([C@@H]([C@H]3O)O)O)O)O)[C@H]([C@H]([C@@H]2O)O)O)(C)C)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)\C)(O)C NPC123048 n.a. MOL007171 C30H46O2 438.3497807 2.6679 4.54 8.256 2 2 40.46 1 5 32 1 InChI=1S/C30H46O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8-10,23-24,31-32H,11-19H2,1-7H3/t23-,24+,26-,27+,28+,29+,30-/m0/s1 WDJWPKSFUUKJFX-CRUZSCCSSA-N OC[C@@]1(C)CC[C@]2([C@H](C1)[C@]1(C)CC=C3C(=CC=C4[C@]3(C)CC[C@H](C4(C)C)O)[C@]1(CC2)C)C NPC123052 n.a. UNPD174029 C43H48O15 804.2993208 -1.2069 4.54 4.495 4 0 154.13 16 6 58 1 InChI=1S/C43H48O15/c1-21(44)55-35-19-27-28(47-4)20-30(48-5)37(40(27)58-38(35)23-14-31(49-6)41(53-10)32(15-23)50-7)36-26-13-12-25(46-3)18-29(26)57-39(43(36)56-22(2)45)24-16-33(51-8)42(54-11)34(17-24)52-9/h12-18,20,35-36,38-39,43H,19H2,1-11H3/t35-,36-,38+,39+,43-/m0/s1 NQVKXXRWXUSEBW-PWRWTEFMSA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@@H]2c1c(OC)cc(c2c1O[C@@H]([C@H](C2)OC(=O)C)c1cc(OC)c(c(c1)OC)OC)OC)OC(=O)C)c1cc(OC)c(c(c1)OC)OC NPC123062 n.a. UNPD67173 C15H12O7 304.0583027 -2.548 2.34 -1.038 4 4 124.29 1 3 22 0 InChI=1S/C15H12O7/c16-7-1-2-15(21,12(20)5-7)13-6-10(19)14-9(18)3-8(17)4-11(14)22-13/h1-4,6,12,17-18,20-21H,5H2/t12-,15+/m1/s1 DEEPPBLYKYFFMO-DOMZBBRYSA-N O=C1C=C[C@@]([C@@H](C1)O)(O)c1cc(=O)c2c(o1)cc(cc2O)O NPC12307 n.a. UNPD5536 C20H26O6 362.1729386 -0.2934 3 2.067 6 1 85.36 1 4 26 0 InChI=1S/C20H26O6/c1-11-8-14(21)17(22)19(2,3)6-4-16-20(26-16)13(11)9-15(25-18(20)23)12-5-7-24-10-12/h4-7,11-16,21H,8-10H2,1-3H3/b6-4-/t11-,12+,13+,14+,15-,16+,20+/m1/s1 PFEZKYMMQCABSH-SGTDEMIVSA-N C[C@@H]1C[C@H](O)C(=O)C(C)(C)/C=C\[C@H]2[C@]3([C@H]1C[C@@H](OC3=O)[C@@H]1COC=C1)O2 NPC12309 n.a. UNPD102525 C30H48O3 456.3603454 1.9871 4.43 10.368 3 2 57.53 5 5 33 1 InChI=1S/C30H48O3/c1-18(8-7-9-19(2)26(32)33)22-16-20(3)25-21-10-11-23-27(4,5)24(31)12-13-30(23)17-29(21,30)15-14-28(22,25)6/h9,18,20-25,31H,7-8,10-17H2,1-6H3,(H,32,33)/b19-9+/t18-,20+,21+,22-,23+,24+,25+,28-,29+,30-/m1/s1 BZJFZRWUAUGEDG-KKAVHRCJSA-N C[C@@H]([C@H]1C[C@@H]([C@@H]2[C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)CC/C=C(/C(=O)O)\C NPC123096 n.a. UNPD65983 C16H20O6 308.1259884 -0.2781 2.56 -1.074 6 1 89.9 5 2 22 0 InChI=1S/C16H20O6/c1-7(17)5-10(18)14-9(3)16(20)22-15(14)13-8(2)12(21-4)6-11(13)19/h10,12,14-15,18H,3,5-6H2,1-2,4H3/t10-,12+,14-,15-/m1/s1 KRJJHEXPFIEQEN-DZGBDDFRSA-N CO[C@H]1CC(=O)C(=C1C)[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](CC(=O)C)O NPC123112 n.a. (2R)-2-[(E)-3-[2-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-2-yl]-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 86278266 C36H30O16 718.1533849 -3.9003 3.66 3.664 8 10 289.04 15 4 52 2 InChI=1S/C36H30O16/c37-22-6-1-17(12-26(22)41)11-21(36(50)52-30(35(48)49)16-19-3-8-24(39)28(43)14-19)32-20(4-9-25(40)33(32)45)5-10-31(44)51-29(34(46)47)15-18-2-7-23(38)27(42)13-18/h1-14,29-30,37-43,45H,15-16H2,(H,46,47)(H,48,49)/b10-5+,21-11+/t29-,30-/m1/s1 SOXUSBQFIOBYJU-VPIXDIMLSA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1/C(=C\c1ccc(c(c1)O)O)/C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)O)O NPC123132 n.a. UNPD184351 C30H48O3 456.3603454 2.5066 4.43 7.776 3 1 49.83 4 5 33 1 InChI=1S/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19-,20-,22+,23+,25-,28+,29-,30+/m0/s1 GKQMMZUXYRXFOH-KOXNPNAYSA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CCC(=O)C2(C)C)C)C[C@H]([C@@H]1OC1(C)C)O NPC123146 n.a. 102393334 UNPD82230 C41H68O14 784.4609069 -3.3674 4.43 3.326 14 9 228.22 7 8 55 2 InChI=1S/C41H68O14/c1-35(2)24(53-33-29(49)26(46)21(45)17-51-33)9-11-41-18-40(41)13-12-37(5)32(20(44)15-38(37,6)23(40)14-19(43)31(35)41)39(7)10-8-25(54-39)36(3,4)55-34-30(50)28(48)27(47)22(16-42)52-34/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1 MSSYPWFHLFBMMP-BQAOMNQWSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@](O2)(C)[C@H]2[C@@H](O)C[C@@]3([C@]2(C)CC[C@@]24[C@H]3C[C@@H]([C@@H]3[C@]4(C2)CC[C@@H](C3(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC12315 n.a. 6325478 UNPD7135 12210 C36H52O10 644.3560479 0.5333 4.32 2.864 10 5 162.98 4 6 46 0 InChI=1S/C36H52O10/c1-17(2)11-18-13-35(7,43)29-22(44-18)14-33(5)24-10-9-19-20(36(24,8)25(38)15-34(29,33)6)12-21(30(42)32(19,3)4)45-31-28(41)27(40)26(39)23(16-37)46-31/h9,11-12,18,20,22-24,26-29,31,37,39-41,43H,10,13-16H2,1-8H3/t18-,20+,22+,23+,24-,26+,27-,28+,29-,31+,33-,34+,35-,36-/m0/s1 MJHZIBPAZLJXHU-DJJXZBOYSA-N OC[C@H]1O[C@@H](OC2=C[C@@H]3C(=CC[C@@H]4[C@@]3(C)C(=O)C[C@]3([C@@]4(C)C[C@@H]4[C@@H]3[C@@](C)(O)C[C@@H](O4)C=C(C)C)C)C(C2=O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC123185 n.a. 10887728 UNPD166769 C58H95NO29 1269.598976 -8.8811 4.54 -1.325 30 17 463.54 17 11 88 3 InChI=1S/C58H95NO29/c1-21-36-30(88-58(21)35(79-22(2)64)11-23(14-59-58)19-77-51-45(74)41(70)38(67)31(15-60)81-51)13-28-26-6-5-24-12-25(7-9-56(24,3)27(26)8-10-57(28,36)4)80-53-47(76)43(72)48(34(18-63)84-53)85-55-50(87-54-46(75)42(71)39(68)32(16-61)82-54)49(40(69)33(17-62)83-55)86-52-44(73)37(66)29(65)20-78-52/h21,23-55,59-63,65-76H,5-20H2,1-4H3/t21-,23-,24-,25-,26+,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52-,53+,54-,55-,56-,57-,58-/m0/s1 VSQBWNYALURFOT-ZSFCQSFNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)NC[C@H](C[C@@H]3OC(=O)C)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC123205 n.a. (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 128229 ZINC000096319491 C42H62O16 822.4037859 -1.6063 4.32 4.414 16 8 267.04 7 7 58 2 InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39-,40-,41+,42+/m0/s1 LPLVUJXQOOQHMX-MOGLOQIBSA-N O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)O)C)C)C NPC123210 n.a. UNPD111415 C22H24O4 352.1674592 1.0152 3.44 5.323 4 1 63.6 6 3 26 1 InChI=1S/C22H24O4/c1-13-11-18-20(22(25)15(3)21(18)24)14(2)17(13)9-10-26-19(23)12-16-7-5-4-6-8-16/h4-8,11,15,21,24H,9-10,12H2,1-3H3/t15-,21-/m0/s1 ZLODSRSPHRSTCG-BTYIYWSLSA-N O=C(Cc1ccccc1)OCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O)C NPC123211 n.a. UNPD170691 C13H10S2 230.0223923 3.1211 2.67 4.598 0 0 56.48 2 2 15 0 InChI=1S/C13H10S2/c1-3-5-11-7-9-13(15-11)12-8-6-10(4-2)14-12/h4,6-9H,2H2,1H3 ZSPDHCUUQXDMTH-UHFFFAOYSA-N CC#Cc1ccc(s1)c1ccc(s1)C=C NPC123216 n.a. ZINC000040379045 C15H20O4 264.1361591 0.0019 2.67 1.908 2 2 66.76 3 2 19 0 InChI=1S/C15H20O4/c1-8(2)13(17)12-10(16)6-5-9-7-11(15(3,4)18)19-14(9)12/h5-6,8,11,16,18H,7H2,1-4H3/t11-/m0/s1 SARQIFQXVJEXIY-NSHDSACASA-N CC(C(=O)c1c(O)ccc2c1O[C@@H](C2)C(O)(C)C)C NPC123223 n.a. UNPD78387 C17H24O4 292.1674592 0.8796 2.89 2.227 4 1 63.6 4 2 21 0 InChI=1S/C17H24O4/c1-11-5-4-6-13(9-18)16(20)7-15-14(11)8-17(15,3)10-21-12(2)19/h6,14-15,18H,1,4-5,7-10H2,2-3H3/b13-6-/t14-,15+,17+/m0/s1 KAMJEJATROMPAT-OFNOJSLBSA-N OC/C/1=C/CCC(=C)[C@H]2[C@@H](CC1=O)[C@@](C2)(C)COC(=O)C NPC123229 n.a. (4R,7S)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol 6432543 33443 C15H26O 222.1983655 1.2587 3 5.078 1 1 20.23 0 3 16 1 InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10?,11?,12?,13?,15+/m0/s1 AYXPYQRXGNDJFU-UJJIHBOXSA-N C[C@H]1CCC2C1C1C(C1(C)C)CC[C@@]2(C)O NPC12323 n.a. 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 11592917 UNPD111776 C33H40O19 740.2163791 -6.9256 3 -1.488 15 11 304.21 8 6 52 2 InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)31(47-10)46-9-17-21(39)25(43)30(52-32-27(45)24(42)20(38)11(2)48-32)33(50-17)51-29-22(40)18-15(36)7-14(35)8-16(18)49-28(29)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,30-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1 WRXVPTMENPZUIZ-QEZWUOJGSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O NPC123234 n.a. methyl (1S,4aS,7R,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 11372643 ZINC000095911202 6828 C17H24O10 388.136947 -3.1907 2.23 -1.393 10 5 155.14 6 3 27 0 InChI=1S/C17H24O10/c1-24-15(23)9-6-25-16(11-7(4-18)2-3-8(9)11)27-17-14(22)13(21)12(20)10(5-19)26-17/h2-3,6-8,10-14,16-22H,4-5H2,1H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1 SPCURNZYGRLEBA-OUEWTLASSA-N OC[C@@H]1C=C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC123235 n.a. ZINC000038420862 C20H30O3 318.2194948 1.3357 3.33 4.591 3 1 46.53 2 3 23 0 InChI=1S/C20H30O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6-/t15-,16+,17+,20+/m0/s1 NMJUQUGTCLZQRB-IEHDDZCVSA-N C=C1C[C@@H](O)[C@H]2[C@]([C@H]1C/C=C\1/CCOC1=O)(C)CCCC2(C)C NPC12324 n.a. ZINC000103538953 C22H40N2O 348.3140639 -1.7425 3.55 6.288 3 2 41.13 10 2 25 1 InChI=1S/C22H40N2O/c1-6-11-17-19-18(16-21(24-19,12-7-2)13-8-3)23-22(14-9-4,15-10-5)20(17)25/h18,23-24H,6-16H2,1-5H3/t18-/m0/s1 KRYHOUYPZNOWCF-SFHVURJKSA-N CCCC1=C2NC(C[C@@H]2NC(C1=O)(CCC)CCC)(CCC)CCC NPC123283 n.a. ZINC000095909381 C27H38O8 490.2566682 0.5434 3.55 3.618 8 1 111.66 9 4 35 0 InChI=1S/C27H38O8/c1-6-16(2)24(31)33-14-26-20(7-8-21(29)27(26)15-34-27)25(5,10-9-19-12-23(30)32-13-19)17(3)11-22(26)35-18(4)28/h6,12,17,20-22,29H,7-11,13-15H2,1-5H3/b16-6+/t17-,20+,21-,22-,25-,26-,27+/m0/s1 IZDJWRQGKKMEJW-PQRRAQLFSA-N C/C=C(/C(=O)OC[C@@]12[C@@H](OC(=O)C)C[C@@H]([C@]([C@H]1CC[C@@H]([C@]12OC1)O)(C)CCC1=CC(=O)OC1)C)\C NPC123284 n.a. (6Z)-trideca-1,6-diene 5364461 40990 C13H24 180.1878008 0.5534 2.89 6.855 0 0 0 9 0 13 1 InChI=1S/C13H24/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,11,13H,1,4-10,12H2,2H3/b13-11- HUPRDMYBAAXVEC-QBFSEMIESA-N CCCCCC/C=C\CCCC=C NPC123290 n.a. 3-methoxy-5-(2-phenylethenyl)phenol 182229 UNPD224641 C15H14O2 226.0993797 -0.0443 2.89 5.973 0 1 29.46 3 2 17 1 InChI=1S/C15H14O2/c1-17-15-10-13(9-14(16)11-15)8-7-12-5-3-2-4-6-12/h2-11,16H,1H3 JVIXPWIEOVZVJC-UHFFFAOYSA-N COc1cc(C=Cc2ccccc2)cc(c1)O NPC123304 n.a. potassium;[(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate 23684362 C10H17NO9S2.K 358.0266481 -1.8724 1.24 -1.84 8 4 202.62 7 1 22 0 InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6-;/t5-,7-,8+,9-,10+;/m1./s1 QKFAFSGJTMHRRY-FVDOMRANSA-M C=CC/C(=N/OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O.[K+] NPC123316 n.a. UNPD105899 C41H30O27 954.0974457 -7.4549 3 -1.502 15 14 450.25 10 8 68 2 InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)41(61,68-31)40(25,59)60/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25+,30-,32+,33+,39-,41+/m1/s1 RQMVACIXWSCSOV-DNEOZCAISA-N O=C(c1cc(O)c(c(c1)O)O)OC[C@H]1O[C@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]2[C@H]([C@@H]1OC(=O)C1=CC(=O)[C@]3(C([C@@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)(O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC123324 n.a. (6aS,6bS,8aR,9S,11R,12aS,14aS)-3,9-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-9,11,12,12a,13,14-hexahydro-8H-picene-2,7,10-trione 11091624 UNPD155220 C28H34O5 450.2406242 1.1269 3.99 4.316 5 2 91.67 0 5 33 0 InChI=1S/C28H34O5/c1-14-11-20-26(4,24(33)22(14)31)13-21(30)28(6)19-8-7-16-15(2)23(32)18(29)12-17(16)25(19,3)9-10-27(20,28)5/h7-8,12,14,20,24,32-33H,9-11,13H2,1-6H3/t14-,20-,24-,25+,26-,27+,28+/m1/s1 HLWNXIBAWDHKMJ-WYVBECSISA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC(=O)[C@]1([C@@]2(C)CC[C@@]2(C1=CC=C1C2=CC(=O)C(=C1C)O)C)C NPC123331 n.a. 14488278 UNPD1169 C36H36N2O6 592.2573369 -0.461 4.54 5.786 2 1 70.65 2 7 44 1 InChI=1S/C36H36N2O6/c1-38-13-11-23-17-30(40-3)32-19-26(23)28(38)15-22-6-9-29(39-2)31(16-22)43-25-7-4-21(5-8-25)14-27-34-24(10-12-37-27)18-33-35(36(34)44-32)42-20-41-33/h4-9,16-19,27-28,37H,10-15,20H2,1-3H3/t27-,28+/m0/s1 YDDGBJGRSLHCOE-WUFINQPMSA-N COc1cc2CCN([C@H]3c2cc1Oc1c2[C@@H](NCCc2cc2c1OCO2)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C NPC123342 n.a. ethyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 6452096 ZINC000070698548 35806 C26H44O5 436.3188745 0.035 3.77 4.837 5 3 86.99 6 4 31 0 InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 FPDXMWHJGOCDQJ-HZAMXZRMSA-N CCOC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C NPC123353 n.a. 5,6-dimethoxy-2-(2-methoxyphenyl)chromen-4-one 14484690 ZINC000014807241 C18H16O5 312.0997736 -0.659 2.89 3.335 1 0 53.99 4 3 23 0 InChI=1S/C18H16O5/c1-20-13-7-5-4-6-11(13)16-10-12(19)17-14(23-16)8-9-15(21-2)18(17)22-3/h4-10H,1-3H3 IQWXFMQSQNSHKI-UHFFFAOYSA-N COc1ccccc1c1cc(=O)c2c(o1)ccc(c2OC)OC NPC123354 n.a. ZINC000095911534 C30H48O 424.3705162 2.9353 4.65 10.841 1 0 17.07 0 5 31 1 InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23,25H,10-18H2,1-8H3/t19-,20+,21+,23-,25-,27-,28-,29-,30+/m1/s1 JUMCLWDAFILWKD-BYRJTPJBSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@H]3C(=CC[C@H]4[C@]3(C)CCC(=O)C4(C)C)[C@]1(CC2)C)C NPC123381 n.a. 51346169 UNPD224204 C58H94O26 1206.603333 -5.3921 4.98 1.036 26 14 393.98 13 11 84 3 InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49-,50-,51-,52-,54-,55+,56-,57-,58-/m0/s1 KVKRFLVYJLIZFD-OQVAHBRNSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)CO[C@H]([C@@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]3([C@@H]4CC[C@H]4[C@@]53CO[C@]3(C5)[C@@H]4[C@@](C)(O)C[C@@H](O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC123389 n.a. 5-hydroxy-7,8-dimethoxy-2-(4-methoxyphenyl)chromen-4-one 14353376 ZINC000014757481 41103 C18H16O6 328.0946882 -1.1193 2.78 2.161 1 1 74.22 4 3 24 0 InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)14-8-12(19)16-13(20)9-15(22-2)17(23-3)18(16)24-14/h4-9,20H,1-3H3 RRZRJBICWWNHRB-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(cc2O)OC NPC123391 n.a. UNPD167517 C27H34O7 470.2304534 0.3563 3.66 3.241 2 3 105.45 9 3 34 0 InChI=1S/C27H34O7/c1-15(2)16(9-10-27(3,4)31)11-19-20(29)13-24(33-6)25-21(30)14-23(34-26(19)25)18-8-7-17(28)12-22(18)32-5/h7-8,12-13,16,23,28-29,31H,1,9-11,14H2,2-6H3/t16-,23+/m1/s1 KDADHLPROOOPIC-MWTRTKDXSA-N COc1cc(O)c(c2c1C(=O)C[C@H](O2)c1ccc(cc1OC)O)C[C@H](C(=C)C)CCC(O)(C)C NPC123400 n.a. (5R,7S)-5,7-dihydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one 5318708 11875 C9H14O4 186.0892089 -1.2177 2.01 -0.454 4 2 66.76 0 2 13 0 InChI=1S/C9H14O4/c1-9(12)3-7(10)5-2-8(11)13-4-6(5)9/h5-7,10,12H,2-4H2,1H3/t5?,6?,7-,9+/m1/s1 LKZXAOPEOQRJLJ-URUNJKECSA-N O=C1OCC2C(C1)[C@H](O)C[C@]2(C)O NPC123416 n.a. 2-(3,7-dimethylocta-2,6-dienyl)-1,3,5,8-tetrahydroxyxanthen-9-one 72988981 UNPD218388 C23H24O6 396.1572885 0.8505 3.33 2.943 1 4 107.22 5 3 29 0 InChI=1S/C23H24O6/c1-12(2)5-4-6-13(3)7-8-14-17(26)11-18-20(21(14)27)22(28)19-15(24)9-10-16(25)23(19)29-18/h5,7,9-11,24-27H,4,6,8H2,1-3H3 TWEXJIOSYZXWGT-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1O)CCC=C(C)C NPC123427 n.a. UNPD114743 C41H30O28 970.0923603 -7.4237 2.89 -2.617 16 14 467.32 9 8 69 2 InChI=1S/C41H30O28/c42-12-1-8(2-13(43)23(12)49)34(57)68-39-33(66-37(60)11-5-16(46)26(52)30(56)21(11)22-31-38(61)69-41(22,6-18(47)48)40(62)67-31)32-27(53)17(64-39)7-63-35(58)9-3-14(44)24(50)28(54)19(9)20-10(36(59)65-32)4-15(45)25(51)29(20)55/h1-5,17,22,27,31-33,39,42-46,49-56H,6-7H2,(H,47,48)/t17-,22-,27-,31-,32+,33+,39-,41-/m1/s1 ZDHWXODWIIRYAA-CUQMJLPMSA-N OC(=O)C[C@]12OC(=O)[C@@H]([C@H]2c2c(cc(c(c2O)O)O)C(=O)O[C@@H]2[C@H](O[C@H]3[C@H]([C@@H]2OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC3)cc(c(c2O)O)O)O)O)O)OC(=O)c2cc(O)c(c(c2)O)O)OC1=O NPC12343 n.a. 185704 UNPD104210 C26H34O7 458.2304534 -0.7182 3.55 0.526 6 3 109.36 3 6 33 0 InChI=1S/C26H34O7/c1-12-14(13-5-6-31-10-13)7-15-20(12)26(4)16(8-19(29)30)25(3)18(28)9-17(27)24(2)11-32-21(22(24)25)23(26)33-15/h5-6,10,14-18,21-23,27-28H,7-9,11H2,1-4H3,(H,29,30)/t14-,15-,16-,17-,18+,21-,22+,23-,24-,25+,26-/m1/s1 QMEMRUDWBPMCGJ-SRSHEJQUSA-N OC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)[C@@H](O)C[C@H]([C@@]3(C)CO2)O NPC123437 n.a. 44605288 UNPD3752 C14H18O2 218.1306798 1.0387 2.78 2.421 2 0 21.76 0 4 16 0 InChI=1S/C14H18O2/c1-9-4-5-11-6-14-13(16-14,8-12(9,11)3)10(2)7-15-14/h4-6,9-10H,7-8H2,1-3H3/t9-,10-,12-,13-,14-/m1/s1 KQKUUJCVSOPQBP-OMRXRXQOSA-N C[C@@H]1C=CC2=C[C@]34[C@](C[C@]12C)(O3)[C@H](C)CO4 NPC123463 n.a. 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 101857081 UNPD107042 C40H52O25 932.2797672 -8.7243 3.11 -3.04 20 14 392.59 12 7 65 3 InChI=1S/C40H52O25/c1-11-22(44)27(49)31(53)37(58-11)57-10-20-25(47)30(52)36(65-38-32(54)28(50)23(45)12(2)59-38)40(63-20)64-35-26(48)21-16(43)7-14(60-39-33(55)29(51)24(46)19(9-41)62-39)8-18(21)61-34(35)13-4-5-15(42)17(6-13)56-3/h4-8,11-12,19-20,22-25,27-33,36-47,49-55H,9-10H2,1-3H3/t11-,12-,19+,20+,22-,23-,24+,25+,27+,28+,29-,30-,31+,32+,33+,36+,37+,38-,39+,40-/m0/s1 BPSWMCGRCGOHIN-LAEAVMHESA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC123467 n.a. UNPD136083 C26H44O11 532.2883622 -3.1853 3.11 0.223 11 7 178.53 6 4 37 2 InChI=1S/C26H44O11/c1-11(2)13-7-14-12(3)5-6-18(28)26(14,4)8-16(13)36-25-23(33)21(31)20(30)17(37-25)10-35-24-22(32)19(29)15(27)9-34-24/h11,13-25,27-33H,3,5-10H2,1-2,4H3/t13-,14+,15+,16+,17+,18-,19-,20+,21-,22+,23+,24-,25+,26-/m1/s1 SRVFVAOWBRZFDZ-NAAQEMJXSA-N O[C@H]1[C@H](CO[C@H]2OC[C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]([C@H]([C@@H]1O)O)O[C@H]1C[C@@]2(C)[C@H](O)CCC(=C)[C@@H]2C[C@@H]1C(C)C NPC123470 n.a. 4-[(2R,3S,4S,5R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-bis(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol 25136967 UNPD12688 C22H28O9 436.1733325 -2.8923 2.89 -0.222 3 4 127.07 8 3 31 0 InChI=1S/C22H28O9/c1-27-15-5-11(6-16(28-2)19(15)25)21-13(9-23)14(10-24)22(31-21)12-7-17(29-3)20(26)18(8-12)30-4/h5-8,13-14,21-26H,9-10H2,1-4H3/t13-,14-,21+,22+/m1/s1 WKDDUPJDCWIWAP-WRMVBYCNSA-N OC[C@H]1[C@@H](O[C@H]([C@@H]1CO)c1cc(OC)c(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O NPC123474 n.a. 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 5483905 ZINC000067902873 25566 C27H30O15 594.1584703 -5.3347 2.78 -0.027 11 9 245.29 6 5 42 2 InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 ZEJXENDZTYVXDP-CSJHBIPPSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC123519 n.a. [(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 101687176 UNPD190609 C30H26O14 610.1322555 -4.7708 3.22 0.49 7 9 243.9 7 5 44 1 InChI=1S/C30H26O14/c31-14-4-1-12(7-16(14)33)2-6-23(37)42-11-22-26(38)28(40)29(41)30(44-22)25-19(36)10-21-24(27(25)39)18(35)9-20(43-21)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,36,38-41H,11H2/b6-2+/t22-,26-,28+,29-,30+/m1/s1 AINXWDZMEIYUSK-PDAWMBKQSA-N O=C(OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O NPC123536 n.a. 10399139 UNPD128323 32447 C15H22O2 234.1619799 1.9871 2.89 1.427 2 1 29.46 0 3 17 0 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h11-12,16H,3,5-8H2,1-2,4H3/t11-,12-,14-,15+/m0/s1 DEBDFZGNZTYPMF-NZBPQXDJSA-N CC(=C1C[C@]23O[C@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C NPC123545 n.a. [(1R,2R,4Z,7S,8S)-5-methyl-3,6,12-trioxo-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[9.2.1]tetradeca-4,11(14)-dien-7-yl] acetate 11560083 UNPD95795 C22H26O6 386.1729386 2.3473 3.22 1.869 6 0 86.74 4 2 28 0 InChI=1S/C22H26O6/c1-11(2)16-8-7-15-10-18(28-22(15)26)19(12(3)4)17(24)9-13(5)20(25)21(16)27-14(6)23/h9-10,16,18-19,21H,1,3,7-8H2,2,4-6H3/b13-9-/t16-,18+,19-,21-/m0/s1 INCMLVABIJDPHM-CLBOVIMVSA-N CC(=O)O[C@H]1[C@@H](CCC2=C[C@H]([C@H](C(=O)/C=C(\C1=O)/C)C(=C)C)OC2=O)C(=C)C NPC123551 n.a. 3-[(E)-dec-2-enyl]oxolane-2,5-dione 5362666 C14H22O3 238.1568946 -0.9274 2.67 4.459 3 0 43.37 8 1 17 0 InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-10-12-11-13(15)17-14(12)16/h8-9,12H,2-7,10-11H2,1H3/b9-8+ GDXGTHFUAURIFL-CMDGGOBGSA-N CCCCCCC/C=C/CC1CC(=O)OC1=O NPC123555 n.a. (4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,12a-pentamethyl-9-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 637444 UNPD160311 C29H44O4 456.3239599 1.5048 4.21 7.19 4 3 77.76 1 5 33 1 InChI=1S/C29H44O4/c1-17-18-9-10-28(6)22(26(18,4)16-21(30)23(17)31)8-7-19-20-15-25(2,3)11-13-29(20,24(32)33)14-12-27(19,28)5/h7,18,20-23,30-31H,1,8-16H2,2-6H3,(H,32,33)/t18-,20-,21+,22+,23-,26-,27+,28+,29-/m0/s1 DJEZYUIBCFEXFX-BMTHBCBRSA-N O[C@@H]1C[C@@]2(C)[C@H](C(=C)[C@@H]1O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C NPC123557 n.a. 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7,8-tetramethoxychromen-4-one 44260086 UNPD71635 C21H22O10 434.1212969 -2.0751 2.67 0.55 2 2 122.14 7 3 31 0 InChI=1S/C21H22O10/c1-25-11-7-9(10(22)8-12(11)26-2)16-18(27-3)14(23)13-15(24)19(28-4)21(30-6)20(29-5)17(13)31-16/h7-8,22,24H,1-6H3 LQWYACWFYYOVGS-UHFFFAOYSA-N COc1cc(c(cc1OC)O)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)O)OC NPC12356 n.a. [(2R,3S,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate 11307037 ZINC000095915003 19198 C28H46O9 526.3141831 -0.151 3.55 2.298 9 5 145.91 10 3 37 0 InChI=1S/C28H46O9/c1-16-7-6-8-21-27(4,11-9-19(14-30)10-12-29)17(2)13-22(28(16,21)5)37-26-25(34)24(33)23(32)20(36-26)15-35-18(3)31/h7,10,17,20-26,29-30,32-34H,6,8-9,11-15H2,1-5H3/b19-10-/t17-,20-,21-,22+,23-,24+,25-,26+,27+,28+/m1/s1 RSZZOUVSUWTJFR-XUGGPFTNSA-N OC/C=C(/CC[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1CCC=C2C)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O)O)\CO NPC123571 n.a. 2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene 3083681 UNPD117046 C13H10S2 230.0223923 2.9186 2.67 4.74 0 0 56.48 1 2 15 0 InChI=1S/C13H10S2/c1-3-4-5-11-7-9-13(15-11)12-8-6-10(2)14-12/h3,6-9H,1H2,2H3 OZUJLEZCMIGWSN-UHFFFAOYSA-N C=CC#Cc1ccc(s1)c1ccc(s1)C NPC123581 n.a. UNPD64468 C18H16O5 312.0997736 -1.5308 2.89 1.324 4 2 87.74 1 4 23 0 InChI=1S/C18H16O5/c1-8-7-23-18-11-3-2-9-10(4-5-13(20)12(9)6-19)15(11)17(22)16(21)14(8)18/h2-3,7,12-13,19-20H,4-6H2,1H3/t12-,13-/m0/s1 OUFIJYAHFBAFBX-STQMWFEESA-N OC[C@@H]1[C@@H](O)CCc2c1ccc1c2C(=O)C(=O)c2c1occ2C NPC123587 n.a. (R)-[4-[4-[(S)-hydroxy-[(2S)-oxiran-2-yl]methyl]-2,6-dimethoxyphenyl]-3,5-dimethoxyphenyl]-[(2R)-oxiran-2-yl]methanol 10971809 ZINC000013378032 C22H26O8 418.1627678 -1.6144 3 0.292 4 2 102.44 9 4 30 0 InChI=1S/C22H26O8/c1-25-13-5-11(21(23)17-9-29-17)6-14(26-2)19(13)20-15(27-3)7-12(8-16(20)28-4)22(24)18-10-30-18/h5-8,17-18,21-24H,9-10H2,1-4H3/t17-,18+,21-,22+ FQTWUNWPYHHEKJ-VVIORFSUSA-N COc1cc(cc(c1c1c(OC)cc(cc1OC)[C@@H]([C@H]1OC1)O)OC)[C@H]([C@@H]1OC1)O NPC123611 n.a. [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (10S)-10-[(2R,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 11968368 3827 C93H152O52 2100.924965 -14.2115 5.97 -5.644 52 29 806.8 28 16 145 3 InChI=1S/C93H152O52/c1-30-46(99)53(106)62(115)76(129-30)126-27-40-50(103)55(108)64(117)82(136-40)141-73-38(23-95)133-81(68(121)59(73)112)135-42-29-128-78(61(114)52(42)105)143-74-48(101)35(97)26-125-86(74)144-75-49(102)36(98)25-124-85(75)139-70-32(3)131-79(67(120)57(70)110)138-45-14-15-90(8)43(89(45,6)7)13-16-92(10)44(90)12-11-33-34-21-88(4,5)17-19-93(34,20-18-91(33,92)9)87(123)145-84-65(118)56(109)51(104)41(137-84)28-127-77-66(119)58(111)71(37(22-94)132-77)142-83-69(122)60(113)72(39(24-96)134-83)140-80-63(116)54(107)47(100)31(2)130-80/h11,30-32,34-86,94-122H,12-29H2,1-10H3/t30-,31+,32-,34?,35+,36+,37+,38+,39+,40+,41+,42+,43?,44?,45-,46-,47-,48-,49-,50+,51-,52-,53+,54-,55-,56-,57-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70-,71-,72-,73+,74+,75+,76+,77+,78-,79-,80+,81-,82-,83+,84+,85-,86-,90?,91?,92?,93?/m0/s1 XMPDTHNIJIDUPE-SNOUXZFQSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OC(=O)C34CCC5(C(=CCC6C5(C)CCC5C6(C)CC[C@@H](C5(C)C)O[C@@H]5O[C@@H](C)[C@@H]([C@H]([C@H]5O)O)O[C@@H]5OC[C@H]([C@@H]([C@H]5O[C@@H]5OC[C@H]([C@@H]([C@H]5O[C@@H]5OC[C@H]([C@@H]([C@H]5O)O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@@H]([C@H]([C@H]6O)O)O)[C@H]([C@@H]([C@H]5O)O)O)O)O)O)O)C4CC(CC3)(C)C)C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)O NPC12362 n.a. 5-[(2R,3R)-7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl]-1,3-benzodioxole 162622 UNPD213922 C20H20O4 324.1361591 0.4817 3.22 4.809 0 0 36.92 3 4 24 0 InChI=1S/C20H20O4/c1-4-5-13-8-15-12(2)19(24-20(15)18(9-13)21-3)14-6-7-16-17(10-14)23-11-22-16/h4-10,12,19H,11H2,1-3H3/t12-,19-/m1/s1 DMMQXURQRMNSBM-CWTRNNRKSA-N CC=Cc1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c1ccc2c(c1)OCO2 NPC123625 n.a. (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR)-10-acetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 25032406 23885 C32H50O4 498.3709101 1.8629 4.54 9.694 4 1 63.6 3 5 36 1 InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,26?,29+,30-,31-,32+/m1/s1 PHFUCJXOLZAQNH-MBBHOZISSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2[C@@H](C)[C@H](C)CC1)C(=O)O)C)C NPC123653 n.a. 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one 25056407 ZINC000015120527 32917 C25H26O4 390.1831093 1.5223 3.77 5.767 1 2 66.76 6 3 29 1 InChI=1S/C25H26O4/c1-16(2)5-4-6-17(3)7-8-19-13-18(9-12-23(19)27)22-15-29-24-14-20(26)10-11-21(24)25(22)28/h5,7,9-15,26-27H,4,6,8H2,1-3H3/b17-7+ ZBHUUXLHDOUMKM-REZTVBANSA-N C/C(=C\Cc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O)/CCC=C(C)C NPC123658 n.a. UNPD166355 C21H36O9 432.2359327 -0.6179 2.78 0.694 9 5 153.75 6 2 30 0 InChI=1S/C21H36O9/c1-10(2)7-8-21(28)16(26)19(3,4)18(20(5,6)17(21)27)30-15-14(25)13(24)12(23)11(9-22)29-15/h10-15,18,22-25,28H,7-9H2,1-6H3/t11-,12+,13+,14-,15-,18-,21+/m0/s1 HAHBMPBAKNXMRY-AXCUGQALSA-N OC[C@@H]1O[C@@H](O[C@@H]2C(C)(C)C(=O)[C@@](C(=O)C2(C)C)(O)CCC(C)C)[C@H]([C@@H]([C@@H]1O)O)O NPC123663 n.a. (2S)-2-[(E)-3-[(3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid 50914802 C36H30O16 718.1533849 -4.0614 3.66 2.819 8 9 278.04 14 5 52 2 InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28+,31-,32?/m0/s1 SNKFFCBZYFGCQN-SGAFACQOSA-N O=C(O[C@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)C(O2)c1ccc(c(c1)O)O)O NPC123670 n.a. (6S,7aS)-7a-hydroxy-3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran-2-one 92288131 ZINC000006037454 C10H14O3 182.0942943 0.8942 2.23 0.971 3 1 46.53 0 2 13 0 InChI=1S/C10H14O3/c1-6-3-4-8-7(2)9(11)13-10(8,12)5-6/h6,12H,3-5H2,1-2H3/t6-,10-/m0/s1 LBNWZGLSMCTAQB-WKEGUHRASA-N C[C@H]1CCC2=C(C(=O)O[C@]2(C1)O)C NPC123676 n.a. UNPD49113 C32H50O6 530.3607393 0.2906 4.32 7.818 6 2 93.06 6 5 38 1 InChI=1S/C32H50O6/c1-8-19(33)15-25(35)38-24-17-22-30(5)13-10-12-29(4,9-2)21(30)11-14-31(22,6)23-16-20(34)26-18(3)37-28(36)27(26)32(23,24)7/h18-24,33-34H,8-17H2,1-7H3/t18-,19-,20+,21+,22+,23-,24+,29-,30-,31+,32+/m0/s1 ASNLHWDCHRXQBN-GPKPDHPNSA-N CC[C@@H](CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCC[C@]([C@H]3CC[C@]2([C@H]2[C@@]1(C)C1=C([C@@H](OC1=O)C)[C@@H](C2)O)C)(C)CC)O NPC123677 n.a. 25245086 17127 C55H72N4O6 884.545186 3.1319 6.41 12.976 10 1 140.67 23 6 65 2 InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,49,51,56H,1,13-24,26H2,2-11H3/b34-25+,42-27?,45-29?,46-28?,52-50? ZJTSOHVFOHPWJC-UVOZOICZSA-N COC(=O)C1C2=C3N=C(C(C3CCC(=O)OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C)C)C=c3[nH]c(=CC4=NC(=CC5=C(C(C1=O)C2=N5)C)C(=C4C=O)CC)c(c3C)C=C NPC123678 n.a. methyl (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 185774 ZINC000031502642 C17H24O11 404.1318616 -3.6298 2.12 -2.551 11 6 175.37 6 3 28 2 InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1 XJMPAUZQVRGFRE-DUMNYRKASA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](O)(CO)C=C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC123710 n.a. 3-[(3S,5R,8R,9R,10S,13R,14S,16S,17R)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 11870451 ZINC000003978409 C23H34O5 390.2406242 -0.7988 3.44 2.655 5 3 86.99 1 5 28 0 InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,20+,21+,22-,23+/m1/s1 PVAMXWLZJKTXFW-MRKIQIIMSA-N O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@H]2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2C1=CC(=O)OC1)O)C)C NPC123723 n.a. 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 44259357 C28H32O17 640.1639496 -6.2305 2.67 -1.372 12 10 274.75 8 5 45 2 InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)31)25-26(45-28-24(39)22(37)19(34)16(8-30)44-28)20(35)17-12(32)5-10(6-14(17)42-25)41-27-23(38)21(36)18(33)15(7-29)43-27/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15?,16?,18-,19-,21+,22?,23?,24?,27-,28-/m1/s1 ZYYJHXKSQKLEBL-ZIZHJPCGSA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@H]2OC(CO)[C@H](C(C2O)O)O)c2ccc(c(c2)OC)O)C([C@H]([C@@H]1O)O)O NPC123731 n.a. (2R,3R,4S,5S,6R)-2-[[(1S,2R,4aS,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 101938834 ZINC000095910506 5446 C21H36O9 432.2359327 -3.2857 2.78 -0.729 9 7 160.07 5 3 30 1 InChI=1S/C21H36O9/c1-10-4-5-13(24)21(9-23)7-6-11(20(2,3)28)18(14(10)21)30-19-17(27)16(26)15(25)12(8-22)29-19/h11-19,22-28H,1,4-9H2,2-3H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,21+/m1/s1 ZIXZULZXIYSJAT-RTBJYZFLSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2C(=C)CC[C@@H]3O)CO)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC123754 n.a. [(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 101447521 UNPD230460 C53H86O23 1090.555989 -5.5953 4.76 2.675 23 14 374.13 13 9 76 3 InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-46-42(75-45-41(67)37(63)34(60)27(19-55)72-45)38(64)35(61)28(73-46)21-70-43-39(65)32(58)25(57)20-69-43)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(50(4,22-56)29(49)9-12-52(30,51)6)74-44-40(66)36(62)33(59)26(18-54)71-44/h7,24-46,54-67H,8-22H2,1-6H3/t24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1 HPGPHWOSZLUTTH-KWYLRNKHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H]([C@@]4(C)CO)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC123759 n.a. UNPD36532 C24H20O9 452.1107322 -2.6138 3.11 2.314 7 5 161.59 7 3 33 0 InChI=1S/C24H20O9/c1-12(25)17(28)10-11-18(29)33-24-20(14-4-8-16(27)9-5-14)22(31)21(30)19(23(24)32)13-2-6-15(26)7-3-13/h2-12,17,25-28,30H,1H3/b11-10-/t12-,17+/m0/s1 TXAZFHNEWZMHQF-QZXNXJAKSA-N O=C(OC1=C(c2ccc(cc2)O)C(=O)C(=C(C1=O)c1ccc(cc1)O)O)/C=C\[C@H]([C@@H](O)C)O NPC123767 n.a. UNPD159480 C21H30O3 330.2194948 2.3427 3.44 3.234 3 0 43.37 5 3 24 0 InChI=1S/C21H30O3/c1-14-6-5-10-20(3,19(23)24-4)17(14)9-11-21-12-15(2)16(13-21)7-8-18(21)22/h6,16-17H,2,5,7-13H2,1,3-4H3/t16-,17-,20+,21-/m0/s1 NUOVUYJGGZJZBZ-PZBISTMVSA-N COC(=O)[C@]1(C)CCC=C([C@@H]1CC[C@]12CC(=C)[C@H](C1)CCC2=O)C NPC123768 n.a. (3R,4aS,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene 6432583 C20H34O 290.2609657 2.743 3.55 7.007 1 0 9.23 1 3 21 1 InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19+,20-/m0/s1 IGGWKHQYMAJOHK-FUODXZFOSA-N C=C[C@@]1(C)CCC2[C@](O1)(C)CCC1[C@@]2(C)CCCC1(C)C NPC123797 n.a. methyl (Z)-hexadec-7-enoate 14029831 UNPD110680 C17H32O2 268.2402303 -1.5157 3.11 7.375 2 0 26.3 14 0 19 2 InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h10-11H,3-9,12-16H2,1-2H3/b11-10- FXCDESKKWMGGON-KHPPLWFESA-N CCCCCCCC/C=C\CCCCCC(=O)OC NPC12380 n.a. UNPD145045 C15H22O3 250.1568946 0.9536 2.78 2.871 3 2 57.53 2 2 18 0 InChI=1S/C15H22O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h6,11-13,16H,2,4-5,7-8H2,1,3H3,(H,17,18)/t11-,12-,13-,15-/m0/s1 SKQMBUGVSOITND-ABHRYQDASA-N O[C@H]1C=C(C)[C@H]2[C@@](C1)(C)CC[C@@H](C2)C(=C)C(=O)O NPC123800 n.a. UNPD196775 C30H49NO3 471.3712444 -0.6302 4.32 6.871 4 1 47.56 5 6 34 1 InChI=1S/C30H49NO3/c1-19(2)22-11-14-28(4)21-10-9-20-7-6-8-23(20)30(28,26(22)31-17-21)16-12-24(32)27(3)18-33-29(5)15-13-25(27)34-29/h19-23,25-26,31H,6-18H2,1-5H3/t20-,21+,22+,23+,25-,26-,27-,28-,29+,30-/m0/s1 AYVDFOROHAKIPA-ZTHZKJRXSA-N CC([C@H]1CC[C@@]2([C@@]3([C@H]1NC[C@H]2CC[C@H]1[C@H]3CCC1)CCC(=O)[C@]1(C)CO[C@@]2(O[C@H]1CC2)C)C)C NPC123804 n.a. UNPD30551 C37H58O10 662.4029981 -0.6484 4.43 5.909 10 4 144.14 4 8 47 1 InChI=1S/C37H58O10/c1-18-25-21(46-37(42)28(18)47-32(5,6)30(37)41)15-34(8)23-10-9-22-31(3,4)24(11-12-35(22)17-36(23,35)14-13-33(25,34)7)45-29-26(40)27(44-19(2)38)20(39)16-43-29/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21-,22-,23-,24-,25-,26+,27-,28+,29-,30+,33+,34-,35+,36-,37-/m0/s1 MVIAJPFXHIHAHF-PEGITKEESA-N CC(=O)O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@H]1[C@@H]2[C@H](C)[C@@H]2[C@@](O1)(O)[C@@H](C(O2)(C)C)O)C NPC123830 n.a. (5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 71571449 34470 C30H48O3 456.3603454 2.3495 4.43 9.407 3 2 57.53 2 5 33 1 InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19?,20?,21?,22?,23?,24?,27?,28-,29?,30?/m1/s1 QGJZLNKBHJESQX-XIDSCRBQSA-N CC(=C)C1CCC2(C1C1CCC3C([C@]1(C)CC2)(C)CCC1C3(C)CCC(C1(C)C)O)C(=O)O NPC123836 n.a. (4S,4aS,5R,6S,8aR,9aS)-6-hydroxy-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one 10516878 UNPD44619 C16H24O4 280.1674592 0.2869 2.78 1.524 4 1 55.76 1 3 20 0 InChI=1S/C16H24O4/c1-8-13-12(20-15(8)18)7-10-5-6-11(17)9(2)16(10,3)14(13)19-4/h9-12,14,17H,5-7H2,1-4H3/t9-,10+,11-,12-,14+,16+/m0/s1 OBOOZVIHEDVWHF-FQKHFAFDSA-N CO[C@@H]1C2=C(C)C(=O)O[C@H]2C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O NPC12387 n.a. MOL002502 C15H24 204.1878008 1.7635 3.11 6.499 0 0 0 1 1 15 1 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13-,14-,15+/m0/s1 VLXDPFLIRFYIME-AIEDFZFUSA-N CC([C@@H]1CC[C@@]2([C@H]3[C@H]1[C@@H]2C(=CC3)C)C)C NPC123871 n.a. 439329 C19H24O6 348.1572885 -0.5111 2.89 -0.304 6 3 104.06 1 5 25 0 InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16?,17+,18+,19-/m1/s1 JLJLRLWOEMWYQK-QTWFBFKQSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC[C@@H](C2(C)C(=O)O3)O NPC123881 n.a. [(4S,4aS,5R,6S,8aR)-4-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate 101596878 UNPD168455 C20H28O4 332.1987594 1.3189 3.22 3.454 3 1 59.67 3 3 24 0 InChI=1S/C20H28O4/c1-6-11(2)19(22)24-15-8-7-14-9-16-17(12(3)10-23-16)18(21)20(14,5)13(15)4/h6,10,13-15,18,21H,7-9H2,1-5H3/b11-6-/t13-,14+,15-,18+,20+/m0/s1 QJKGZNSDXBIUKZ-AHMRPIEISA-N C/C=C(\C(=O)O[C@H]1CC[C@H]2[C@]([C@H]1C)(C)[C@H](O)c1c(C2)occ1C)/C NPC123895 n.a. UNPD129773 C29H48O 412.3705162 1.2566 4.54 11.261 1 1 20.23 5 4 30 1 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22-,23-,25+,26-,27-,28-,29+/m0/s1 JZVFJDZBLUFKCA-GQUMXWHRSA-N CC[C@@H](C(C)C)/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C NPC1239 n.a. 2-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-methoxybenzaldehyde 5318608 ZINC000014612778 11554 C17H14O5 298.0841235 -1.0675 2.78 2.934 2 2 83.83 5 2 22 0 InChI=1S/C17H14O5/c1-22-17-9-16(21)12(10-18)8-14(17)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+ BEHXEFBQMCUZNX-QPJJXVBHSA-N COc1cc(O)c(cc1C(=O)/C=C/c1ccc(cc1)O)C=O NPC123928 n.a. [(3S,3aR,4S,6S,7S,9R,9bS)-6,7,9-trihydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,7,8,9b-hexahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate 643640 ZINC000032303210 C20H28O7 380.1835032 0.5251 2.89 -0.102 7 3 113.29 3 3 27 0 InChI=1S/C20H28O7/c1-6-9(2)17(22)26-12-8-20(5,25)14-11(21)7-19(4,24)15(14)16-13(12)10(3)18(23)27-16/h6,10-13,16,21,24-25H,7-8H2,1-5H3/b9-6-/t10-,11-,12-,13+,16-,19+,20-/m0/s1 XYNUFQXFKOHZQI-IJKLJMITSA-N C/C=C(\C(=O)O[C@H]1C[C@](C)(O)C2=C([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C[C@@H]2O)(C)O)/C NPC12393 n.a. UNPD17629 C29H44O6 488.3137891 0.3956 3.99 4.605 6 3 104.06 7 4 35 0 InChI=1S/C29H44O6/c1-16(2)7-10-26(33)29(6,34)25-9-8-19-18-13-22(31)21-14-23(32)24(35-17(3)30)15-28(21,5)20(18)11-12-27(19,25)4/h13-14,16,19-20,23-26,32-34H,7-12,15H2,1-6H3/t19-,20-,23-,24-,25-,26+,27-,28+,29+/m0/s1 RMENLPCGRPPGAV-WKNPKPNOSA-N CC(CC[C@H]([C@@]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC(=O)C2=C[C@@H]([C@H](C[C@]12C)OC(=O)C)O)(O)C)O)C NPC123934 n.a. 3-methylundecan-2-one 12634600 C12H24O 184.1827154 -1.3802 2.67 4.714 1 0 17.07 8 0 13 0 InChI=1S/C12H24O/c1-4-5-6-7-8-9-10-11(2)12(3)13/h11H,4-10H2,1-3H3 KSIQCBVUTKCESV-UHFFFAOYSA-N CCCCCCCCC(C(=O)C)C NPC123943 n.a. 9,10-dihydroxyheptadec-1-en-11,13-diyn-8-yl acetate 15730329 32717 C19H28O4 320.1987594 -0.3354 3.11 4.82 4 2 66.76 11 0 23 1 InChI=1S/C19H28O4/c1-4-6-8-10-12-14-17(21)19(22)18(23-16(3)20)15-13-11-9-7-5-2/h5,17-19,21-22H,2,4,6-7,9,11,13,15H2,1,3H3 MLZOGDXJUCWBRY-UHFFFAOYSA-N CCCC#CC#CC(C(C(OC(=O)C)CCCCCC=C)O)O NPC123953 n.a. 2-[(2S)-7-hydroxy-2-methyl-4-oxo-2,3-dihydrochromen-5-yl]acetic acid 5319543 ZINC000013461958 C12H12O5 236.0684735 -1.0475 2.23 0.2 3 2 83.83 2 2 17 0 InChI=1S/C12H12O5/c1-6-2-9(14)12-7(4-11(15)16)3-8(13)5-10(12)17-6/h3,5-6,13H,2,4H2,1H3,(H,15,16)/t6-/m0/s1 MONKQYHCNQSQHL-LURJTMIESA-N C[C@H]1CC(=O)c2c(O1)cc(cc2CC(=O)O)O NPC12396 n.a. (3,4,5-trimethoxyphenyl)methanol 77449 ZINC000000164563 C10H14O4 198.0892089 -0.6041 2.12 0.444 1 1 47.92 4 1 14 0 InChI=1S/C10H14O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5,11H,6H2,1-3H3 QPHLRCUCFDXGLY-UHFFFAOYSA-N COc1cc(CO)cc(c1OC)OC NPC123980 n.a. UNPD222150 C13H16N2O5S 311.0701676 -2.9875 2.01 -0.388 7 2 138.56 5 2 21 0 InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-1/t6-,8+,10-/m0/s1 PRPNUZWHFGSGRV-IONOHQLYSA-M C[C@@H]([C@@H]1C(=O)N2[C@@H]1CC(=C2C(=O)O)SC=CN=C(C)[O-])O NPC123990 n.a. (2S,4aR,5S,8aR)-5-[(3R)-3-hydroxy-3-methylpent-4-enyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol 479909 UNPD146247 C20H34O2 306.2558803 1.9312 3.44 4.737 2 2 40.46 4 2 22 0 InChI=1S/C20H34O2/c1-7-19(5,22)12-10-15-14(2)8-9-16-18(3,4)17(21)11-13-20(15,16)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16-,17-,19-,20+/m0/s1 BPVLHHCARIEPNP-VDWQKOAOSA-N C=C[C@@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)(O)C NPC123991 n.a. 1-[(1R,2R,3R)-3-methyl-2-(3-propan-2-ylfuran-2-yl)cyclopentyl]ethanone 12309974 UNPD56201 C15H22O2 234.1619799 0.6305 2.89 3.771 1 0 30.21 3 2 17 0 InChI=1S/C15H22O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-10,13-14H,5-6H2,1-4H3/t10-,13+,14-/m1/s1 DVIZGXBTTFXQQC-DDTOSNHZSA-N CC(=O)[C@@H]1CC[C@H]([C@H]1c1occc1C(C)C)C NPC123993 n.a. (4-nitrophenyl) cyclohexanecarboxylate 26104 C13H15NO4 249.100108 0.0715 2.34 4.373 1 0 69.44 4 2 18 0 InChI=1S/C13H15NO4/c15-13(10-4-2-1-3-5-10)18-12-8-6-11(7-9-12)14(16)17/h6-10H,1-5H2 UCQFTYKBLBJWIO-UHFFFAOYSA-N O=C(C1CCCCC1)Oc1ccc(cc1)N(=O)=O NPC124004 n.a. UNPD72802 C21H20O11 448.1005615 -4.1648 2.56 0.686 6 7 186.37 4 4 32 1 InChI=1S/C21H20O11/c22-7-11-15(25)18(28)20(29)32-21(11)30-9-3-1-8(2-4-9)14-6-12(23)10-5-13(24)16(26)17(27)19(10)31-14/h1-6,11,15,18,20-22,24-29H,7H2/t11-,15-,18+,20+,21-/m0/s1 VBXIDZSPMVPECR-SKWVNKOUSA-N OC[C@@H]1[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)c(O)c(c(c3)O)O)O[C@H]([C@@H]([C@H]1O)O)O NPC124009 n.a. (2R,4aR,6S,8aS)-1-[(3E,7E,11E)-13-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol 42608309 15200 C30H52O3 460.3916455 3.9315 4.43 6.76 3 3 60.69 10 2 33 1 InChI=1S/C30H52O3/c1-22(13-9-15-24(3)21-31)11-8-12-23(2)14-10-16-26-29(6)19-18-27(32)28(4,5)25(29)17-20-30(26,7)33/h11,14-15,25-27,31-33H,8-10,12-13,16-21H2,1-7H3/b22-11+,23-14+,24-15+/t25-,26?,27-,29-,30+/m0/s1 KKOJENOIJUTRDK-FHILKHTASA-N OC/C(=C/CC/C(=C/CC/C(=C/CCC1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)/C)/C)/C NPC124010 n.a. (E)-1-[(2S)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one 101505024 UNPD52321 C25H26O4 390.1831093 1.7124 3.77 5.88 1 2 66.76 6 3 29 1 InChI=1S/C25H26O4/c1-17(2)5-4-15-25(3)16-14-21-23(29-25)13-11-20(24(21)28)22(27)12-8-18-6-9-19(26)10-7-18/h5-14,16,26,28H,4,15H2,1-3H3/b12-8+/t25-/m0/s1 PTLYOYNZZDSYSJ-ZQDAFOGCSA-N CC(=CCC[C@@]1(C)C=Cc2c(O1)ccc(c2O)C(=O)/C=C/c1ccc(cc1)O)C NPC124011 n.a. (3S,3aR,4S,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-3,6-dimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione 9970764 UNPD179853 C15H18O5 278.1154237 -0.5604 2.56 -1.358 5 2 83.83 1 3 20 0 InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1 ZHZZKRDEPZMPLJ-WLVQVHLUSA-N OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)[C@H]3C)O NPC124024 n.a. (10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) acetate 5320811 18269 C16H16O6 304.0946882 0.0677 2.56 1.803 4 1 82.06 2 3 22 0 InChI=1S/C16H16O6/c1-8(17)20-15-13(19)12-10(22-16(15,2)3)6-4-9-5-7-11(18)21-14(9)12/h4-7,13,15,19H,1-3H3 WGBFEDHNTNVZGG-UHFFFAOYSA-N CC(=O)OC1C(O)c2c(OC1(C)C)ccc1c2oc(=O)cc1 NPC124025 n.a. (3aS,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylic acid 9921439 ZINC000137334533 33793 C15H18O4 262.1205091 1.6469 2.67 1.853 4 1 63.6 1 2 19 0 InChI=1S/C15H18O4/c1-9-4-3-5-11(14(16)17)6-7-12-10(2)15(18)19-13(12)8-9/h5,8,12-13H,2-4,6-7H2,1H3,(H,16,17)/b9-8+,11-5-/t12-,13+/m0/s1 KZWCOWFKXMTBRH-ZWXOUNMOSA-N C/C/1=C\[C@H]2OC(=O)C(=C)[C@@H]2CC/C(=C/CC1)/C(=O)O NPC124042 n.a. UNPD226253 C20H22O4 326.1518092 0.2723 3.22 4.363 0 1 47.92 4 3 24 0 InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/t12-,19-/m1/s1 ITDOFWOJEDZPCF-CWTRNNRKSA-N CC=Cc1cc2c(c(c1)OC)O[C@H]([C@@H]2C)c1ccc(c(c1)OC)O NPC124048 n.a. 91666327 UNPD201387 C29H36O6 480.2511889 1.2474 3.99 6.141 6 1 89.9 5 4 35 1 InChI=1S/C29H36O6/c1-16-12-13-21-22(28(21,5)6)14-17(2)26(32)29(35-27(33)20-10-8-7-9-11-20)15-18(3)25(34-19(4)30)23(29)24(16)31/h7-12,14,18,21-25,31H,13,15H2,1-6H3/b16-12-,17-14+/t18-,21-,22+,23-,24-,25-,29+/m0/s1 MZSLFIHMXSUKAF-JAQVJURHSA-N CC(=O)O[C@H]1[C@@H](C)C[C@]2([C@H]1[C@@H](O)/C(=C\C[C@H]1[C@@H](/C=C(/C2=O)\C)C1(C)C)/C)OC(=O)c1ccccc1 NPC124059 n.a. UNPD190551 C25H32O13 540.1842911 -2.5889 2.78 -1.649 13 4 179.67 6 5 38 1 InChI=1S/C25H32O13/c1-3-13-22(34-10-14-20(29)33-7-5-25(13,14)31)38-24-18(28)19(17(27)15(9-26)36-24)37-23-16-12(8-11(2)35-23)4-6-32-21(16)30/h3,10-11,13,15,17-19,22-24,26-28,31H,1,4-9H2,2H3/t11-,13-,15+,17+,18+,19-,22-,23-,24-,25+/m0/s1 DTBLCSFJCILGJW-GGMLZCFSSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@]([C@H]2C=C)(O)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)CC2=C1C(=O)OCC2)O NPC124060 n.a. 118705467 C34H47NO11 645.3149113 -2.8287 3.88 -0.164 12 3 153.45 11 7 46 2 InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21-,22-,23?,24+,25?,26+,27+,28-,29+,31+,32-,33?,34-/m1/s1 XFSBVAOIAHNAPC-INFDZKGYSA-N COC[C@@]12CN(CC)[C@@H]3C4(C2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@@H](C[C@H]1O)OC NPC124065 n.a. MOL000405 C41H68O14 784.4609069 -3.3674 4.43 2.897 14 9 228.22 7 8 55 2 InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,37-,38+,39-,40+,41-/m1/s1 FVFSMBDVZVUETN-ADMPTBELSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@@H]2CC[C@]34[C@@H](C2(C)C)[C@H](O)C[C@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC124066 n.a. UNPD214947 C21H32O12 476.1893765 -3.699 2.45 -1.215 10 7 187.76 8 3 33 1 InChI=1S/C21H32O12/c1-9-14(24)16(26)18(28)20(31-9)33-19-17(27)15(25)13(8-22)32-21(19)30-6-5-10-3-4-12(29-2)11(23)7-10/h3-4,7,9,13-28H,5-6,8H2,1-2H3/t9-,13+,14-,15+,16+,17-,18+,19+,20-,21+/m0/s1 OSEBKVVIVKEDHT-LHIZWZEKSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC124083 n.a. (4R)-4-[(E,3S)-3-hydroxybut-1-enyl]-5,5-dimethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one 11025480 ZINC000095911673 1529 C19H30O8 386.1940679 -1.338 2.67 -0.388 8 5 136.68 6 2 27 0 InChI=1S/C19H30O8/c1-10(21)4-5-13-11(6-12(22)7-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-20)27-18/h4-6,10,13-18,20-21,23-25H,7-9H2,1-3H3/b5-4+/t10-,13-,14+,15+,16-,17+,18+/m0/s1 CIEXYBWLSDBXKL-DSFNCLLUSA-N OC[C@H]1O[C@@H](OCC2=CC(=O)CC([C@H]2/C=C/[C@@H](O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC124091 n.a. UNPD60178 C32H30O14 638.1635556 -3.5154 3.44 -0.006 10 6 226.58 5 6 46 1 InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3/t11-,12+,27-,28-,31+,32-/m0/s1 DRYDKQOPVBDZMQ-PBAWWTFPSA-N COC(=O)[C@]12Oc3ccc(c(c3C(=O)C2=C(C[C@@H]([C@@H]1O)C)O)O)c1ccc2c(c1O)C(=O)C1=C(O)C[C@H]([C@@H]([C@]1(O2)C(=O)OC)O)C NPC124093 n.a. (1S,3R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-ol 71300291 C10H18O 154.1357652 1.0088 2.45 2.312 1 1 20.23 0 2 11 0 InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10?/m0/s1 IAIHUHQCLTYTSF-JIBHNJPVSA-N O[C@@H]1C2(C)CC[C@H](C1(C)C)C2 NPC124099 n.a. chromium(6+) 29131 32946 Cr 51.9405075 1.35 0 0 0 0 0 0 1 0 InChI=1S/Cr/q+6 JOPOVCBBYLSVDA-UHFFFAOYSA-N [Cr+6] NPC124106 n.a. UNPD203698 C30H50N2O4 502.3770581 1.1985 4.1 6.375 6 2 82.36 6 4 36 1 InChI=1S/C30H50N2O4/c1-17(2)15-26(34)31-24-12-14-29(5)21-11-13-30(6)23(20(21)9-10-22(29)28(24)35)16-25(36-19(4)33)27(30)18(3)32(7)8/h15,18,20-25,27-28,35H,9-14,16H2,1-8H3,(H,31,34)/t18-,20+,21-,22-,23-,24-,25-,27-,28+,29+,30-/m0/s1 SETSAENXZRYBEW-SDJBFRQDSA-N CC(=O)O[C@H]1C[C@@H]2[C@]([C@H]1[C@@H](N(C)C)C)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)N=C(C=C(C)C)O NPC124114 n.a. 102170523 28523 C27H32O5 436.2249741 0.5975 3.88 5.572 5 2 83.83 3 5 32 1 InChI=1S/C27H32O5/c1-14-11-18-20-19(25(20,4)5)12-16(3)26(22(18)29)13-15(2)23(27(26,31)21(14)28)32-24(30)17-9-7-6-8-10-17/h6-11,13,16,18-21,23,28,31H,12H2,1-5H3/t16-,18-,19?,20+,21-,23+,26?,27+/m1/s1 IPAOSRZLXCPVNC-ILFMYAGHSA-N CC1=CC23[C@]([C@H]1OC(=O)c1ccccc1)(O)[C@H](O)C(=C[C@@H](C3=O)[C@H]1C(C[C@H]2C)C1(C)C)C NPC12412 n.a. MOL004917 C27H30O13 562.168641 -4.3344 3 0.549 10 6 193.83 8 5 40 1 InChI=1S/C27H30O13/c1-35-14-4-2-13(3-5-14)17-10-36-18-8-15(6-7-16(18)20(17)30)38-25-23(22(32)21(31)19(9-28)39-25)40-26-24(33)27(34,11-29)12-37-26/h2-8,10,19,21-26,28-29,31-34H,9,11-12H2,1H3/t19-,21-,22+,23+,24-,25+,26+,27+/m1/s1 TUUBGLDJKKCMRH-UXSCNWBASA-N OC[C@H]1O[C@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)CO NPC124161 n.a. 3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene 520909 C15H24 204.1878008 2.3299 3.11 6.04 0 0 0 0 2 15 1 InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3 ZJSIKVDEOWWVEH-UHFFFAOYSA-N CC1=CC2C(CC1)C(=C)CCCC2(C)C NPC124165 n.a. methyl (7E,10E,13E)-hexadeca-7,10,13-trienoate 5367325 41012 C17H28O2 264.2089301 0.7291 3.11 6.721 2 0 26.3 12 0 19 2 InChI=1S/C17H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h4-5,7-8,10-11H,3,6,9,12-16H2,1-2H3/b5-4+,8-7+,11-10+ DUOCBVNCDAEWTB-JSIPCRQOSA-N CC/C=C/C/C=C/C/C=C/CCCCCC(=O)OC NPC124170 n.a. 5281984 ZINC000004102246 C19H24O4 316.1674592 0.5011 3.11 2.939 4 1 63.6 1 5 23 0 InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1 MHVYWTXXZIFXDT-YGNOGLJPSA-N OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@H](C5)CC4)CCC[C@@]2(C)C(=O)O3 NPC124173 n.a. [(2R,3S,6S,7R,8R)-8-butyl-3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate 86278330 UNPD228516 C26H36N2O9 520.2420807 -1.5271 3.11 4.626 10 3 164.31 10 2 37 0 InChI=1S/C26H36N2O9/c1-6-8-10-18-22(37-24(32)14(3)7-2)16(5)36-26(34)20(15(4)35-25(18)33)28-23(31)17-11-9-12-19(21(17)30)27-13-29/h9,11-16,18,20,22,30H,6-8,10H2,1-5H3,(H,27,29)(H,28,31)/t14-,15-,16+,18-,20+,22+/m1/s1 RJSDTWRLWCTTTR-DFRZVTKPSA-N CCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)[C@@H](CC)C)C)N=C(c1cccc(c1O)N=CO)O NPC124179 n.a. (2S,3R,4S)-3-ethenyl-4-[[(1S)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid 10029943 UNPD74910 16530 C27H34N2O9 530.2264307 -2.1831 3.22 1.477 11 6 164.94 7 5 38 2 InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-29(19)2)14-6-4-5-7-18(14)28-21)17(25(34)35)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-28,30-33H,1,8-11H2,2H3,(H,34,35)/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 AZBVCHVFXBXKII-NTXHKPOFSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H]([C@H]2C=C)C[C@@H]2N(C)CCc3c2[nH]c2c3cccc2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC12421 n.a. (1R,1'S,4'S,5R,5'S,6S)-3,4'-dibromo-5'-chloro-4,4,5',6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,2'-cyclohexane]-1'-ol 15385746 UNPD128493 C15H21Br2ClO2 425.9596818 2.9596 2.56 3.881 2 1 32.76 0 3 20 0 InChI=1S/C15H21Br2ClO2/c1-12(2)8(16)5-11-14(4,20-11)15(12)6-9(17)13(3,18)7-10(15)19/h5,9-11,19H,6-7H2,1-4H3/t9-,10-,11+,13-,14+,15-/m0/s1 YYDCCCDZFWJKIO-FYNNSYDNSA-N Br[C@H]1C[C@@]2([C@H](C[C@]1(C)Cl)O)[C@]1(C)O[C@@H]1C=C(C2(C)C)Br NPC124226 n.a. hexa-1,3-diynylbenzene 5320055 ZINC000066381596 15346 C12H10 154.0782503 1.4877 2.78 5.908 0 0 0 0 1 12 1 InChI=1S/C12H10/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2H2,1H3 BRCIUCONXSZSKN-UHFFFAOYSA-N CCC#CC#Cc1ccccc1 NPC124244 n.a. UNPD68504 C50H86O28 1134.530562 -7.6016 3.88 -2.558 28 16 434.44 22 6 78 3 InChI=1S/C50H86O28/c1-18(10-8-12-19(2)16-67-49-43(77-47-39(65)35(61)29(55)23(6)71-47)41(31(57)25(14-51)73-49)75-45-37(63)33(59)27(53)21(4)69-45)11-9-13-20(3)17-68-50-44(78-48-40(66)36(62)30(56)24(7)72-48)42(32(58)26(15-52)74-50)76-46-38(64)34(60)28(54)22(5)70-46/h10,16,20-66H,8-9,11-15,17H2,1-7H3/b18-10+,19-16+/t20-,21+,22+,23+,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42+,43+,44-,45-,46-,47-,48+,49+,50-/m1/s1 KSSAIOXCOCOICC-GZKUOKQNSA-N OC[C@H]1O[C@@H](OC[C@@H](CCC/C(=C/CC/C(=C/O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@@H]2O)O)O)O)/C)/C)C)[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O NPC124252 n.a. 10495999 ZINC000015263932 9005 C19H15NO4 321.100108 -0.3602 3 3.574 3 1 64.63 2 4 24 0 InChI=1S/C19H15NO4/c1-9-10-6-4-5-7-11(10)15-14-12(8-13(23-2)18(15)24-3)17(21)19(22)20-16(9)14/h4-8H,1-3H3,(H,20,22) XURJNCATKSWBQE-UHFFFAOYSA-N COc1cc2c3c(c1OC)c1ccccc1c(c3[nH]c(=O)c2=O)C NPC124259 n.a. [(9R,10R)-8,8-dimethyl-10-(2-methylpropanoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate 10319604 UNPD158525 C23H26O7 414.1678532 2.515 3.22 4.086 5 0 88.13 6 3 30 0 InChI=1S/C23H26O7/c1-7-13(4)22(26)29-20-19(28-21(25)12(2)3)17-15(30-23(20,5)6)10-8-14-9-11-16(24)27-18(14)17/h7-12,19-20H,1-6H3/b13-7-/t19-,20-/m1/s1 NMJFVCKFWDELPC-ISGPKTFISA-N C/C=C(\C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)/C NPC124261 n.a. UNPD72200 C15H22O2 234.1619799 1.3072 2.89 1.356 2 0 26.3 0 3 17 0 InChI=1S/C15H22O2/c1-9-4-5-14(16)15(3)7-13-11(6-12(9)15)10(2)8-17-13/h9,12-13H,4-8H2,1-3H3/t9-,12-,13+,15+/m0/s1 JQEOEYITCFFMNV-GCVYGYKWSA-N C[C@H]1CCC(=O)[C@]2([C@H]1CC1=C(C)CO[C@@H]1C2)C NPC124263 n.a. 2,4-dimethyl-5,6,7,8-tetrahydroquinoline 5321849 UNPD140630 32024 C11H15N 161.1204495 0.8235 2.56 3.416 1 0 12.89 0 2 12 0 InChI=1S/C11H15N/c1-8-7-9(2)12-11-6-4-3-5-10(8)11/h7H,3-6H2,1-2H3 ZBIKAJHAGKBFKR-UHFFFAOYSA-N Cc1cc(C)c2c(n1)CCCC2 NPC124275 n.a. 101286213 UNPD125812 C24H30O6 414.2042387 -1.3706 3.44 1.974 6 2 96.36 2 6 30 0 InChI=1S/C24H30O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12-13,15-19,26,28H,4-11H2,1H3/t15-,16-,17+,18+,19+,21+,22-,23-,24+/m0/s1 TYFUTHRVUVOENP-JDDPQDQSSA-N O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]32O[C@@H]3C[C@@H]1c1ccc(=O)oc1)C)O NPC124277 n.a. UNPD210256 C15H20O3 248.1412445 2.0774 2.78 1.701 3 0 38.83 0 3 18 0 InChI=1S/C15H20O3/c1-9-5-4-6-15(3)13(18-15)8-11-10(2)14(16)17-12(11)7-9/h5,12-13H,4,6-8H2,1-3H3/t12-,13+,15-/m1/s1 REFDVDWXWAWAOK-VNHYZAJKSA-N CC1=CCC[C@@]2(C)O[C@H]2CC2=C(C(=O)O[C@@H]2C1)C NPC124285 n.a. 73357774 38592 C16H23NO2 261.172879 -1.6104 2.89 0.789 3 0 37.38 0 4 19 0 InChI=1S/C16H23NO2/c1-10-7-11-9-13(18)12-3-6-17-5-2-4-16(11,15(12)17)14(19)8-10/h10-12,15H,2-9H2,1H3/t10-,11+,12?,15?,16-/m1/s1 ZNONLERYDQDGRQ-RWRNEIEHSA-N C[C@@H]1C[C@H]2CC(=O)C3C4[C@]2(C(=O)C1)CCCN4CC3 NPC124294 n.a. 1-O-nonyl 2-O-prop-2-enyl oxalate 6420231 C14H24O4 256.1674592 -1.4162 2.56 4.764 4 0 52.6 13 0 18 1 InChI=1S/C14H24O4/c1-3-5-6-7-8-9-10-12-18-14(16)13(15)17-11-4-2/h4H,2-3,5-12H2,1H3 OBTRGHJXSNHSHW-UHFFFAOYSA-N CCCCCCCCCOC(=O)C(=O)OCC=C NPC124295 n.a. UNPD217958 C56H42O12 906.2676268 -4.6811 6.3 9.22 0 9 209.76 8 11 68 2 InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/t50-,51-,52-,54+,55+,56-/m0/s1 WZKKRZSJTLGPHH-SDFHSAGUSA-N Oc1ccc(cc1)[C@@H]1Oc2c([C@H]1c1cc(O)cc3c1[C@H](c1cc(O)cc(c1)O)[C@H](O3)c1ccc(cc1)O)cc(cc2)C=Cc1cc(O)cc2c1[C@H](c1cc(O)cc(c1)O)[C@H](O2)c1ccc(cc1)O NPC124304 n.a. UNPD198328 C29H36O15 624.2054205 -4.2978 3 -0.202 11 9 245.29 11 4 44 3 InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 FBSKJMQYURKNSU-FPASGECCSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@H]([C@@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC124308 n.a. 23304986 25271 C45H73NO15 867.4980206 -4.2299 4.65 2.64 16 9 238.48 7 9 61 2 InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19?,20?,21-,22-,24+,25-,26?,27?,28?,29-,30?,31-,32+,33-,34-,35-,36-,37-,38-,39-,40+,41+,42-,43+,44+,45?/m1/s1 MBWUSSKCCUMJHO-DFEGVTMYSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4C3CC[C@]3(C4CC4C3C(C)C3(O4)CCC(CN3)C)C)C2)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC124310 n.a. UNPD101482 C20H18O7 370.1052529 -0.9238 2.89 2.851 2 5 127.45 3 3 27 0 InChI=1S/C20H18O7/c1-9(2)3-4-11-12(5-6-13(22)17(11)24)20-19(26)18(25)16-14(23)7-10(21)8-15(16)27-20/h3,5-8,21-24,26H,4H2,1-2H3 UPHQJHPCLIJWKZ-UHFFFAOYSA-N CC(=CCc1c(O)c(O)ccc1c1oc2cc(O)cc(c2c(=O)c1O)O)C NPC124314 n.a. UNPD223896 C22H30O7 406.1991533 -1.7765 3.11 0.906 7 3 108.75 2 4 29 0 InChI=1S/C22H30O7/c1-9-11-7-21(17(9)24)15(14-13(11)29-14)20-8-27-22(21,26)18(25)16(20)19(3,4)6-5-12(20)28-10(2)23/h11-18,24-26H,1,5-8H2,2-4H3/t11-,12+,13-,14-,15+,16-,17-,18+,20+,21+,22-/m1/s1 IYEWNYOCXKRRNL-PUFVXULMSA-N CC(=O)O[C@H]1CCC([C@@H]2[C@]31CO[C@]([C@H]2O)([C@]12[C@H]3[C@@H]3O[C@@H]3[C@H](C1)C(=C)[C@H]2O)O)(C)C NPC124318 n.a. hexanoic acid 10419159 23479 C6H12O2 116.0837296 -1.0177 1.9 1.88 2 1 37.3 4 0 8 0 InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/i6+2 FUZZWVXGSFPDMH-ZQBYOMGUSA-N CCCCC[14C](=O)O NPC124319 n.a. 5,8,9-trihydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one 10046140 ZINC000013382721 C23H22O6 394.1416384 0.9864 3.33 2.95 1 3 96.22 2 4 29 0 InChI=1S/C23H22O6/c1-11(2)5-6-13-19(25)15(24)9-14-21(27)18-17(28-22(13)14)10-16-12(20(18)26)7-8-23(3,4)29-16/h5,7-10,24-26H,6H2,1-4H3 PCBFLCFTJOTIAP-UHFFFAOYSA-N CC(=CCc1c(O)c(O)cc2c1oc1cc3OC(C)(C)C=Cc3c(c1c2=O)O)C NPC124323 n.a. (3S,3aR,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol 6432448 UNPD38123 3216 C15H26O 222.1983655 1.6652 3 3.945 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m0/s1 XZYQCFABZDVOPN-RRFJBIMHSA-N CC1=CC[C@]2([C@](CC1)(O)[C@@H](CC2)C(C)C)C NPC124336 n.a. 5320410 16613 C21H23NO6 385.1525375 -0.734 3 1.709 3 1 67.41 3 5 28 0 InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3/t18-,19?,21+/m1/s1 JEUAVYPZVKRQOZ-DRPMKMPGSA-N CO[C@H]1OC2c3cc(OC)c(cc3CCN[C@@H]2c2c1c1OCOc1cc2)OC NPC124370 n.a. UNPD83453 C38H28N4O7 652.1957992 -0.3901 4.43 8.551 10 4 162.18 6 8 49 1 InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)/t18-,19+/m1/s1 UFEIYIBAKOKKBK-MOPGFXCFSA-N O=C(c1c(C)cccc1O)O[C@H](c1cccc2c1nc1c(n2)c(cc2c1[C@H](C)c1cccc3c1n2c1cccc(c1[nH]3)C(=O)O)C(=O)O)C NPC124371 n.a. 3,4,5-trihydroxy-8-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]-1-[(2S,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-one 101324904 UNPD13475 11737 C29H24O12 564.1267762 -4.1543 3.33 -0.216 4 9 217.6 2 6 41 1 InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28+,29-/m0/s1 IPMYMEWFZKHGAX-RGTUZWOVSA-N Oc1cc2O[C@@H]([C@H](Cc2c(c1)O)O)c1cc2c(cc(c(c2c(=O)c(c1)O)O)O)[C@@H]1Oc2cc(O)cc(c2C[C@@H]1O)O NPC124383 n.a. ZINC000070454440 C19H18O7 358.1052529 -0.9337 2.78 2.621 2 2 94.45 4 3 26 0 InChI=1S/C19H18O7/c1-9-7-10(5-6-11(9)23-2)18-17(22)15(20)14-12(26-18)8-13(24-3)19(25-4)16(14)21/h5-8,21-22H,1-4H3 ACMJXJPDWRQIPO-UHFFFAOYSA-N COc1cc2oc(c3ccc(c(c3)C)OC)c(c(=O)c2c(c1OC)O)O NPC124385 n.a. (2S)-2-[(3S,5R,10S,12R,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid 101290463 UNPD89604 C25H38O4 402.2770097 1.2984 3.77 4.38 4 3 77.76 2 4 29 0 InChI=1S/C25H38O4/c1-14(21(28)29)15-9-12-24(5)16-7-8-18-22(2,3)19(26)10-11-23(18,4)17(16)13-20(27)25(15,24)6/h7,13-15,18-20,26-27H,8-12H2,1-6H3,(H,28,29)/t14-,15+,18-,19-,20+,23+,24-,25-/m0/s1 BRPIABZRYYNFFV-MUNARKKMSA-N OC(=O)[C@H]([C@H]1CC[C@@]2([C@]1(C)[C@H](O)C=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C NPC1244 n.a. [(3aR,4S,9R,9bS)-9-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate 24814494 UNPD159331 C20H22O5 342.1467238 1.8318 3.11 1.871 5 0 69.67 3 3 25 0 InChI=1S/C20H22O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6,10,14,17-18H,4-5,7-8H2,1-3H3/b9-6+/t10-,14+,17-,18-/m1/s1 QFLXCTZTPACOEB-MIQTUIGVSA-N C/C=C(/C(=O)O[C@H]1CC(=C)C2=C([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@H](CC2=O)C)\C NPC12440 n.a. UNPD163348 C39H36O9 648.2359327 -0.8371 4.76 5.197 1 7 171.82 7 6 48 2 InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29+,36-/m0/s1 SEHVRKPXIDOTRX-WEPHICOPSA-N CC(=CCc1c(O)ccc(c1O)C(=O)[C@@H]1[C@@H](C=C(C[C@H]1c1ccc(cc1O)O)C)c1c(O)cc(cc1O)c1oc2c(c1)ccc(c2)O)C NPC124437 n.a. 4-hydroxy-2-methoxybenzoic acid 12695575 ZINC000013481432 C8H8O4 168.0422587 -0.7519 1.9 1.18 2 2 66.76 2 1 12 0 InChI=1S/C8H8O4/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4,9H,1H3,(H,10,11) GWYPJBKNXSRAPX-UHFFFAOYSA-N COc1cc(O)ccc1C(=O)O NPC124455 n.a. 11285620 UNPD73581 C39H51NO13 741.3360407 -1.0965 4.21 3.236 14 1 181.27 14 5 53 2 InChI=1S/C39H51NO13/c1-20-28(53-31(46)17-27(40(9)10)25-14-12-11-13-15-25)18-30(49-21(2)41)37(7)32(20)33(50-22(3)42)26-16-29(45)38(8)39(47,36(26,6)19-48-38)35(52-24(5)44)34(37)51-23(4)43/h11-15,26-28,30,32-35,47H,1,16-19H2,2-10H3/t26-,27+,28-,30-,32-,33+,34-,35-,36-,37+,38+,39-/m0/s1 PQJOHGQAPUPRJS-KDPJYAIESA-N O=C(C[C@H](c1ccccc1)N(C)C)O[C@H]1C[C@H](OC(=O)C)[C@@]2([C@@H](C1=C)[C@H](OC(=O)C)[C@@H]1CC(=O)[C@@]3([C@]([C@H]([C@@H]2OC(=O)C)OC(=O)C)([C@@]1(C)CO3)O)C)C NPC124464 n.a. 15627936 ZINC000014689925 C15H14O3 242.0942943 0.6635 2.78 3.893 1 1 46.53 1 3 18 0 InChI=1S/C15H14O3/c1-7(2)10-6-9-5-4-8(3)11-12(9)14(13(10)16)18-15(11)17/h4-7,16H,1-3H3 CHCQNBTYGKQUQV-UHFFFAOYSA-N CC(c1cc2ccc(c3c2c(c1O)OC3=O)C)C NPC124480 n.a. UNPD201011 C72H112O22 1328.764525 -1.7885 6.96 8.72 22 13 369.58 13 12 94 4 InChI=1S/C72H112O22/c1-61(2)22-27-72(59(88)94-56-51(82)49(80)47(78)40(33-74)91-56)28-24-67(9)36(45(72)53(61)84)14-16-43-63(5)31-38(76)54-65(7,41(63)17-19-69(43,67)11)34-89-60(92-54)62(3,4)21-25-71(58(87)93-55-50(81)48(79)46(77)39(32-73)90-55)26-23-66(8)35(29-71)13-15-42-64(6)30-37(75)52(83)70(12,57(85)86)44(64)18-20-68(42,66)10/h13-14,37-56,60,73-84H,15-34H2,1-12H3,(H,85,86)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52+,53+,54+,55+,56+,60+,63+,64-,65-,66-,67-,68-,69-,70-,71+,72+/m1/s1 HJYKACCSQQWBTM-KGDXPWTRSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]2(CCC([C@H]3OC[C@]4([C@@H](O3)[C@H](O)C[C@]3([C@H]4CC[C@@]4([C@@H]3CC=C3[C@@]4(C)CC[C@@]4([C@H]3[C@H](O)C(CC4)(C)C)C(=O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C)(C)C)CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@H]([C@@H]([C@]3(C)C(=O)O)O)O)C2)C)[C@@H]([C@H]([C@@H]1O)O)O NPC124485 n.a. 3-[(4,7-dimethyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-3-yl)oxy]-3,4,7-trimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one 5320122 25414 C21H32O5 364.2249741 0.5216 3.22 5.189 5 0 61.83 2 4 26 1 InChI=1S/C21H32O5/c1-10-6-8-14-12(3)20(24-18(22)16(10)14)26-21(5)13(4)15-9-7-11(2)17(15)19(23)25-21/h10-17,20H,6-9H2,1-5H3 HXFBSJZTEMCZFX-UHFFFAOYSA-N CC1CCC2C1C(=O)OC(C2C)OC1(C)OC(=O)C2C(C1C)CCC2C NPC124492 n.a. ZINC000085643343 C28H40O4 440.2926598 0.592 4.1 7.552 2 3 77.76 0 5 32 1 InChI=1S/C28H40O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h14-15,20-21,24,29,31-32H,7-13H2,1-6H3/t15-,20-,21-,24-,25+,26-,27-,28+/m1/s1 FKARAOWYAAUAFW-XQNXJKPZSA-N C[C@@H]1C[C@@H]2[C@@]([C@@H](C1=O)O)(C)CC[C@]1([C@@]2(C)CC[C@@]2([C@H]1CCc1c2cc(O)c(c1C)O)C)C NPC124502 n.a. bicyclo[3.2.0]hept-6-ene 138390 C7H10 94.07825032 0.0788 2.23 2.997 0 0 0 0 2 7 0 InChI=1S/C7H10/c1-2-6-4-5-7(6)3-1/h4-7H,1-3H2 LMULYBMQCQUKHQ-UHFFFAOYSA-N C1CC2C(C1)C=C2 NPC124503 n.a. (1R,2S,3S,7S,8R)-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,2,7-triol 21576627 UNPD178718 C8H15NO4 189.100108 -2.3448 1.79 -1.792 5 4 84.16 1 2 13 0 InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6+,7-,8+/m0/s1 AIQMLBKBQCVDEY-YOWKYNACSA-N OC[C@H]1[C@H](O)[C@@H]([C@@H]2N1CC[C@@H]2O)O NPC124513 n.a. UNPD216762 C50H78O5 758.5849256 3.6309 6.41 13.98 5 2 91.67 8 8 55 1 InChI=1S/C50H78O5/c1-31(33-18-23-47(9)39-17-16-37-43(4,5)40(52)20-25-49(37)30-50(39,49)27-26-46(33,47)8)28-35(51)34-14-12-32(29-45(34,7)41(53)54)13-15-38-44(6)22-11-21-42(2,3)36(44)19-24-48(38,10)55/h12,31,33-34,36-39,55H,11,13-30H2,1-10H3,(H,53,54)/t31-,33-,34-,36+,37+,38-,39+,44+,45+,46-,47+,48-,49-,50+/m1/s1 AOUGNCPHJBSCDC-WUUBZBNVSA-N O=C([C@H]1CC=C(C[C@]1(C)C(=O)O)CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CCCC2(C)C)C[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCC(=O)C2(C)C)C)C NPC124530 n.a. 151590 C41H30O26 938.1025311 -7.5719 3.11 -0.135 11 15 444.18 9 7 67 2 InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2 JCGHAEBIBSEQAD-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)O)O)OC1C(OC(=O)c2cc(O)c(c(c2)O)O)C(OC2C1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC124531 n.a. 2-methyltetracosane 527459 UNPD55215 C25H52 352.4069017 -4.8802 4.21 14.504 0 0 0 21 0 25 2 InChI=1S/C25H52/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3/h25H,4-24H2,1-3H3 YNQOGIZOCQEUJR-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCC(C)C NPC124533 n.a. (3R,4S,5R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexene-1-carboxylic acid 71447328 UNPD31811 C16H16O7 320.0896029 -1.1673 2.45 1.183 6 4 124.29 5 2 23 0 InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-6,8,12-13,15,17-18,20H,7H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1 LKLFKFQUYFROPV-ADMZAUMBSA-N O=C(O[C@@H]1C=C(C[C@H]([C@@H]1O)O)C(=O)O)/C=C/c1ccc(cc1)O NPC124543 n.a. 118701409 C41H30O27 954.0974457 -6.8232 3 -1.67 15 13 447.09 5 8 68 2 InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18?,22-,30-,31?,33?,34+,41-/m0/s1 HGJXAVROWQLCTP-JAFBINOWSA-N OC(=O)C[C@@H]1C(=O)OC2C3COC(=O)c4cc(O)c(c(c4c4c(C(=O)OC2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O NPC12455 n.a. [(1S,3aR,5aR,5bS,7aR,9S,11aS,11bR,13aS,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate 11908310 13093 C32H52O2 468.3967309 3.6104 4.76 12.641 2 0 26.3 3 5 34 1 InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24+,25-,26+,27+,29-,30-,31-,32+/m1/s1 ODSSDTBFHAYYMD-NGVVAROZSA-N CC(=O)O[C@H]1CC[C@@]2([C@H](C1(C)C)CC[C@]1([C@@H]2CC[C@@H]2[C@@]1(C)CC[C@@]1([C@H]2[C@H](CC1)C(=C)C)C)C)C NPC124555 n.a. 5,7-dihydroxy-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]phenyl]chromen-4-one 10904337 UNPD192113 C20H18O6 354.1103383 -1.2609 3 1.101 2 4 107.22 4 3 26 0 InChI=1S/C20H18O6/c1-11(9-21)2-3-13-6-12(4-5-16(13)23)15-10-26-18-8-14(22)7-17(24)19(18)20(15)25/h2,4-8,10,21-24H,3,9H2,1H3/b11-2+ NEQDXCVCMNDZJU-BIIKFXOESA-N OC/C(=C/Cc1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)/C NPC124567 n.a. dec-9-enyl hexanoate 536237 C16H30O2 254.2245802 -1.6223 3 6.599 2 0 26.3 14 0 18 2 InChI=1S/C16H30O2/c1-3-5-7-8-9-10-11-13-15-18-16(17)14-12-6-4-2/h3H,1,4-15H2,2H3 DIXHGNMBGFNHPV-UHFFFAOYSA-N CCCCCC(=O)OCCCCCCCCC=C NPC124569 n.a. 7,8-dimethoxy-6-phenylphenalen-1-one 85730248 UNPD129420 C21H16O3 316.1099444 -0.0063 3.44 6.224 1 0 35.53 3 4 24 1 InChI=1S/C21H16O3/c1-23-18-12-16-17(22)11-9-14-8-10-15(13-6-4-3-5-7-13)20(19(14)16)21(18)24-2/h3-12H,1-2H3 CKZPJNJRYRLITF-UHFFFAOYSA-N COc1c(OC)cc2c3c1c(ccc3C=CC2=O)c1ccccc1 NPC124570 n.a. (1Z,3Z,6Z,10Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene 5377896 C20H32 272.250401 4.1756 3.66 8.26 0 0 0 1 1 20 1 InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12-,17-8-,18-10-,19-11- DMHADBQKVWXPPM-HJGUKDBDSA-N C/C/1=C/CC/C(=C\C/C=C(\C=C/C(CC1)C(C)C)/C)/C NPC124578 n.a. [(2R,4R,4aS,4bS,5R,6R,8aR,10R,10aR)-6,10-diacetyloxy-5-benzoyloxy-2-ethenyl-10a-hydroxy-2,4b,8,8-tetramethyl-1,7-dioxo-3,4,4a,5,6,8a,9,10-octahydrophenanthren-4-yl] benzoate 10055285 UNPD166016 C38H42O11 674.2727122 0.3932 4.43 7.491 11 1 159.57 11 5 49 3 InChI=1S/C38H42O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(41)28(47-22(3)40)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-29,31,45H,1,19-20H2,2-7H3/t25-,26+,27-,28+,29-,31+,36+,37+,38+/m1/s1 DCFZKBTZZMFTED-ZHKQRIMUSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)C(=O)C1(C)C NPC124588 n.a. (3S,4S,4aS,5R,6R,6aS,7R,11aS,11bR)-6-acetyloxy-3,5-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid 11157932 UNPD140863 C36H38O10 630.2464974 -1.3795 4.32 8.24 9 2 149.57 9 6 46 1 InChI=1S/C36H38O10/c1-20-24-16-18-43-26(24)19-25-28(20)29(44-21(2)37)30(46-32(39)23-13-9-6-10-14-23)36(42)34(25,3)17-15-27(35(36,4)33(40)41)45-31(38)22-11-7-5-8-12-22/h5-14,16,18,20,25,27-30,42H,15,17,19H2,1-4H3,(H,40,41)/t20-,25-,27-,28-,29+,30+,34+,35+,36-/m0/s1 FAUSVBIISDNTJL-CZMQKNOHSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]([C@@H]1OC(=O)c1ccccc1)(O)[C@@](C)(C(=O)O)[C@H](CC2)OC(=O)c1ccccc1)C NPC124598 n.a. (1R,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,6,6-trimethylcyclohexane-1,2,4-triol 102146782 UNPD122783 C40H56O4 600.4178603 7.0359 5.42 9.141 4 4 80.92 8 2 44 1 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-20,23-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1 ZEXQVPRPMQVOFT-DGDOQUKGSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/[C@@]1(O)C(C)(C)C[C@@H](C[C@@]1(C)O)O)\C NPC124608 n.a. UNPD221264 C12H22N2O 210.1732133 -1.064 2.45 1.89 3 1 35.83 3 2 15 0 InChI=1S/C12H22N2O/c1-3-9(2)12(15)13-10-6-8-14-7-4-5-11(10)14/h9-11H,3-8H2,1-2H3,(H,13,15)/t9-,10-,11+/m1/s1 JBALUFGTAJXLSF-MXWKQRLJSA-N CC[C@H](C(=N[C@@H]1CCN2[C@H]1CCC2)O)C NPC124615 n.a. (2E,4E,6E)-octa-2,4,6-triene 5368766 UNPD187295 C8H12 108.0939004 2.2824 2.34 3.698 0 0 0 2 0 8 0 InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-8H,1-2H3/b5-3+,6-4+,8-7+ CGMDPTNRMYIZTM-NKYSMPERSA-N C/C=C/C=C/C=C/C NPC124624 n.a. 7-(5,6-dihydroxy-8-methoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-5-hydroxy-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one 155008 ZINC000000897910 1824 C31H24O10 556.136947 -1.6645 3.77 1.697 2 3 140.98 4 6 41 0 InChI=1S/C31H24O10/c1-12-6-17(32)25-21(40-12)9-14-8-20(38-4)27(30(39-5)22(14)28(25)35)24-16-10-15(37-3)11-19(34)23(16)29(36)26-18(33)7-13(2)41-31(24)26/h6-11,34-36H,1-5H3 DVSATZLPJVYIRI-UHFFFAOYSA-N COc1cc(O)c2c(c1)c(c1c(OC)cc3c(c1OC)c(O)c1c(c3)oc(cc1=O)C)c1c(c2O)c(=O)cc(o1)C NPC12463 n.a. (1S,10R)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one 91753231 C15H22O2 234.1619799 2.5695 2.89 2.16 2 0 29.6 0 2 17 0 InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/t14-,15+/m0/s1 DWGVRYKQVZGSIB-LSDHHAIUSA-N CC1=CCC[C@@]2(C)O[C@H]2CC(=C(C)C)C(=O)C1 NPC124639 n.a. [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate 5322038 ZINC000077269615 32107 C27H24O18 636.0962639 -5.5485 2.45 -0.518 9 11 310.66 10 4 45 1 InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 MACFXELYCBWKGT-VFTFQOQOSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC12465 n.a. 102427309 12652 C20H32O5 352.2249741 -0.6654 3.11 3.011 5 2 75.99 0 4 25 0 InChI=1S/C20H32O5/c1-12-14(22)15(23)16-17(2,3)6-5-7-18(16,4)20(12)9-8-19(25-20)10-13(21)24-11-19/h12-13,15-16,21,23H,5-11H2,1-4H3/t12-,13?,15-,16+,18+,19-,20-/m1/s1 DLRAPJNZWMSBAN-SLPHXCNMSA-N OC1OC[C@]2(C1)CC[C@@]1(O2)[C@H](C)C(=O)[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)O NPC124673 n.a. methyl (4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 24177537 11125 C17H26O11 406.1475117 -3.3125 2.12 -1.49 11 6 175.37 5 3 28 2 InChI=1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12-,14+,15?,16+,17+/m1/s1 RWMXKBUPLSNIJL-JLXMPPGHSA-N OC[C@H]1O[C@@H](OC2OC=C([C@@]3([C@H]2[C@@](C)(O)CC3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC12469 n.a. 10928543 UNPD113170 C30H46O3 454.3446953 2.3716 4.43 8.854 3 0 43.37 0 4 33 1 InChI=1S/C30H46O3/c1-18-19(31)8-9-20-26(18,4)11-10-21-27(20,5)14-15-30-22-16-25(2,3)12-13-28(22,6)23(33-24(30)32)17-29(21,30)7/h18,20-23H,8-17H2,1-7H3/t18-,20+,21-,22+,23+,26+,27-,28-,29+,30-/m0/s1 IUBMQGHIJKYGTC-YSNNSWNFSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]23[C@]1(C)C[C@@H](OC2=O)[C@@]1([C@H]3CC(C)(C)CC1)C NPC124691 n.a. UNPD11506 C38H46N2O8 658.3254164 -1.7905 4.54 5.454 10 6 180.73 4 6 48 2 InChI=1S/C38H46N2O8/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)37(24,29)27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)38(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8+,17-16-/t19-,20+,24-,25-,29-,30+,31+,32-,33-,34-,37+,38+/m0/s1 QXENAONMUSFVCF-QQWBOOKQSA-N CO[C@H]1C2=C([C@]3([C@@H]1[C@H](O)[C@@H]3O)C(=N)O)/C=C\C(=O)[C@@]13C(=N[C@H]([C@@H]1[C@H](C)C(=C)[C@H]([C@@H]3/C=C/C[C@@H](CCCC2=O)C)O)Cc1ccccc1)O NPC124700 n.a. 22833652 23115 C26H20O18 620.0649638 -5.3775 2.34 -1.642 9 11 310.66 3 5 44 1 InChI=1S/C26H20O18/c27-8-1-5(2-9(28)14(8)31)22(38)42-25-19(36)21-20(37)26(44-25)43-24(40)7-4-11(30)16(33)18(35)13(7)12-6(23(39)41-21)3-10(29)15(32)17(12)34/h1-4,19-21,25-37H/t19-,20-,21-,25+,26-/m0/s1 VXMKYRQZQXVKGB-CWWHNZPOSA-N O[C@@H]1[C@@H](O[C@H]2[C@H]([C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC124732 n.a. 11966109 ZINC000001530341 C20H32 272.250401 2.204 3.66 9.123 0 0 0 0 4 20 1 InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1 ONVABDHFQKWOSV-HPUSYDDDSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)CCC1)C NPC124737 n.a. 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one 10599726 ZINC000014727562 6563 C26H28O7 452.1835032 1.3621 3.55 4.411 2 4 116.45 6 3 33 0 InChI=1S/C26H28O7/c1-13(2)6-9-16-21(28)17(10-7-14(3)4)26-20(22(16)29)23(30)24(31)25(33-26)15-8-11-18(27)19(12-15)32-5/h6-8,11-12,27-29,31H,9-10H2,1-5H3 YRKLNCSPCWVPPC-UHFFFAOYSA-N COc1cc(ccc1O)c1oc2c(CC=C(C)C)c(O)c(c(c2c(=O)c1O)O)CC=C(C)C NPC124746 n.a. [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 10349304 UNPD104203 C31H40O15 652.2367206 -3.4808 3.22 -0.022 11 7 223.29 13 4 46 3 InChI=1S/C31H40O15/c1-15-24(36)25(37)26(38)31(43-15)46-29-27(39)30(42-11-10-17-5-8-20(40-2)19(34)12-17)44-22(14-32)28(29)45-23(35)9-6-16-4-7-18(33)21(13-16)41-3/h4-9,12-13,15,22,24-34,36-39H,10-11,14H2,1-3H3/b9-6-/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1 WLWAYPFRKDSFCL-LDMHTXDHSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C\c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC124751 n.a. (6S,12S,15S,18S,21S)-15-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-12,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone 10055626 18053 C36H55N7O8 713.4112117 -1.7221 3.77 3.264 14 7 236.08 8 3 51 2 InChI=1S/C36H55N7O8/c1-7-22(6)31-36(51)41-25(15-20(2)3)32(47)37-18-29(45)39-27(17-23-10-12-24(44)13-11-23)33(48)38-19-30(46)43-14-8-9-28(43)35(50)40-26(16-21(4)5)34(49)42-31/h10-13,20-22,25-28,31,44H,7-9,14-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,45)(H,40,50)(H,41,51)(H,42,49)/t22-,25-,26-,27-,28-,31-/m0/s1 AEYSUFUZZXZLEV-GDDZAWJESA-N CC[C@@H]([C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)CN=C([C@@H](N=C(CN=C([C@@H](N=C1O)CC(C)C)O)O)Cc1ccc(cc1)O)O)C NPC124752 n.a. [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 23265189 UNPD99207 C31H28O14 624.1479056 -4.2136 3.33 1.802 8 7 221.9 9 5 45 1 InChI=1S/C31H28O14/c1-41-20-10-14(2-8-18(20)34)3-9-23(36)42-13-22-25(37)27(39)28(40)31(44-22)45-30-26(38)24-19(35)11-17(33)12-21(24)43-29(30)15-4-6-16(32)7-5-15/h2-12,22,25,27-28,31-35,37,39-40H,13H2,1H3/b9-3+/t22-,25-,27+,28-,31+/m1/s1 RKHQLCNACMCZQU-GWPISODLSA-N COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)[C@@H]([C@H]([C@@H]2O)O)O)ccc1O NPC124764 n.a. (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,12aR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 9956482 31827 C30H48O4 472.35526 1.0447 4.32 6.778 4 3 77.76 1 5 34 1 InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22-,23?,26+,27-,28-,29-,30+/m1/s1 ZZTYPLSBNNGEIS-BXULORFCSA-N O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1(C2[C@](C)(O)[C@H](C)CC1)C(=O)O)C)C NPC124774 n.a. UNPD145214 C37H38O19 788.2163791 -5.5771 3.44 -0.281 12 12 294.98 12 6 56 3 InChI=1S/C37H38O19/c1-50-24-8-15(2-5-20(24)41)3-7-28(43)51-14-27-30(45)32(47)34(49)37(56-27)54-25-12-18-22(52-35(25)16-4-6-19(40)21(42)9-16)10-17(39)11-23(18)53-36-33(48)31(46)29(44)26(13-38)55-36/h2-12,26-27,29-34,36-38,44-49H,13-14H2,1H3,(H3-,39,40,41,42,43)/p+1/t26-,27-,29-,30-,31+,32+,33-,34-,36-,37-/m1/s1 NDRLBVWGLKJENX-OTOOEMNYSA-O OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](COC(=O)C=Cc4ccc(c(c4)OC)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC124799 n.a. 3,4-dimethylbenzoic acid 12073 UNPD36689 25842 C9H10O2 150.0680796 1.0442 2.23 3.312 2 1 37.3 1 1 11 0 InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11) OPVAJFQBSDUNQA-UHFFFAOYSA-N OC(=O)c1ccc(c(c1)C)C NPC124800 n.a. [(3R)-3-(1,3-benzodioxol-5-yloxy)-6-(6-methoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-yl] acetate 5320534 31798 C23H22O10 458.1212969 -1.6867 2.89 1.966 4 0 100.14 6 6 33 0 InChI=1S/C23H22O10/c1-12(24)33-23-9-27-21(14-6-19-20(31-11-30-19)7-17(14)25-2)15(23)8-26-22(23)32-13-3-4-16-18(5-13)29-10-28-16/h3-7,15,21-22H,8-11H2,1-2H3/t15?,21?,22-,23?/m1/s1 CXBGSWYZVZJURE-IOHJPFMUSA-N COc1cc2OCOc2cc1C1OCC2(C1CO[C@@H]2Oc1ccc2c(c1)OCO2)OC(=O)C NPC124822 n.a. UNPD137078 C22H26O4 354.1831093 1.5145 3.44 3.108 2 1 55.76 3 3 26 0 InChI=1S/C22H26O4/c1-12(2)14-10-15-16(21(26-6)20(14)25-5)9-13-7-8-19(24)22(3,4)17(13)11-18(15)23/h7-12,19,24H,1-6H3/t19-/m1/s1 MXUPLQRDHTZMSF-LJQANCHMSA-N COc1c(OC)c(cc2c1cc1C=C[C@H](C(c1cc2=O)(C)C)O)C(C)C NPC12483 n.a. UNPD33599 C29H34O6 478.2355388 -0.2213 3.99 6.468 6 2 93.06 4 5 35 1 InChI=1S/C29H34O6/c1-17-19-15-23(31)34-21(19)16-20-24(17)25(32)26(29(33)27(2,3)13-8-14-28(20,29)4)35-22(30)12-11-18-9-6-5-7-10-18/h5-7,9-12,15-17,20,24-26,32-33H,8,13-14H2,1-4H3/b12-11+/t17-,20-,24-,25+,26+,28+,29+/m0/s1 ATXDIAGUPUENCR-LSBQCYCWSA-N O=C(O[C@@H]1[C@H](O)[C@H]2[C@@H](C)C3=CC(=O)OC3=C[C@@H]2[C@@]2([C@]1(O)C(C)(C)CCC2)C)/C=C/c1ccccc1 NPC124830 n.a. 4-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol 667452 C9H13NO2 167.0946287 -1.2775 2.12 0.464 2 3 52.49 3 1 12 0 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m1/s1 YRCWQPVGYLYSOX-SECBINFHSA-N CNC[C@H](c1ccc(cc1)O)O NPC124834 n.a. (2R)-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one 134279 ZINC000006070297 35775 C20H28O7 380.1835032 -0.3038 2.89 1.556 7 4 116.45 5 3 27 0 InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3/t10-,14-,17-,18+,19-,20-/m1/s1 UQYNGSPDPASNLN-BLAIOOKWSA-N OC[C@H]1O[C@@H](OCCc2c(C)cc3c(c2C)C(=O)[C@@H](C3)C)[C@@H]([C@H]([C@@H]1O)O)O NPC124841 n.a. ethyl 2-(docosanoylamino)benzoate 5317244 ZINC000070454110 30461 C31H53NO3 487.4025446 -5.2059 4.43 13.885 4 1 58.89 24 1 35 2 InChI=1S/C31H53NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30(33)32-29-26-24-23-25-28(29)31(34)35-4-2/h23-26H,3-22,27H2,1-2H3,(H,32,33) ZCKYIMVVSFEAIM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=Nc1ccccc1C(=O)OCC)O NPC124846 n.a. 3-methylbenzene-1,2-diol 340 ZINC000013512198 C7H8O2 124.0524295 -0.2786 2.01 1.411 0 2 40.46 0 1 9 0 InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 PGSWEKYNAOWQDF-UHFFFAOYSA-N Oc1c(C)cccc1O NPC124853 n.a. 5,8-dihydroxy-2-(2-hydroxyphenyl)-6,7-dimethoxychromen-4-one 156993 ZINC000005998600 21696 C17H14O7 330.0739528 -1.9881 2.56 0.89 1 3 105.45 3 3 24 0 InChI=1S/C17H14O7/c1-22-16-13(20)12-10(19)7-11(8-5-3-4-6-9(8)18)24-15(12)14(21)17(16)23-2/h3-7,18,20-21H,1-2H3 BYGRZBWUKYXRHL-UHFFFAOYSA-N COc1c(O)c2oc(cc(=O)c2c(c1OC)O)c1ccccc1O NPC124856 n.a. UNPD188668 C58H72O33 1296.395585 -8.3147 4.21 -0.621 30 15 500.95 28 8 91 3 InChI=1S/C58H72O33/c1-25(63)79-23-36-49(85-38(67)17-11-26-8-13-29(64)14-9-26)50(87-56-47(76)44(73)48(35(22-62)83-56)86-54-45(74)42(71)39(68)32(19-59)81-54)51(88-55-46(75)43(72)40(69)33(20-60)82-55)57(84-36)91-58(24-80-37(66)16-12-27-10-15-30(65)31(18-27)78-2)52(41(70)34(21-61)90-58)89-53(77)28-6-4-3-5-7-28/h3-18,32-36,39-52,54-57,59-62,64-65,68-76H,19-24H2,1-2H3/b16-12+,17-11+/t32-,33+,34-,35+,36-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48-,49+,50+,51-,52+,54-,55-,56-,57-,58+/m0/s1 XFVMNOJLRUSDGN-XWXNYIGSSA-N OC[C@@H]1O[C@]([C@@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)OC(=O)/C=C/c1ccc(cc1)O NPC124862 n.a. [(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] (E)-3-phenylprop-2-enoate 6437618 ZINC000003953828 2558 C19H24O2 284.17763 1.6735 3.33 7.458 2 0 26.3 4 3 21 1 InChI=1S/C19H24O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3/b10-9+/t15-,16+,19+/m0/s1 ACTRLDZRLKIJEH-FXOMATFNSA-N O=C(O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C)/C=C/c1ccccc1 NPC124863 n.a. UNPD14475 C15H24O2 236.17763 2.0692 2.89 3.313 2 1 37.3 4 1 17 0 InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,8,11,13,15,17H,5,7,9H2,1-4H3/t11-,13+,15-/m0/s1 YDCNFZXDPQSPKG-LNSITVRQSA-N CC(=CCC[C@@H]([C@H]1CC(=O)C(=C[C@@H]1O)C)C)C NPC124864 n.a. 4-[(E)-3-methoxyprop-1-enyl]phenol 12362491 ZINC000039214189 C10H12O2 164.0837296 -0.0327 2.34 2.309 1 1 29.46 3 1 12 0 InChI=1S/C10H12O2/c1-12-8-2-3-9-4-6-10(11)7-5-9/h2-7,11H,8H2,1H3/b3-2+ IUYKIVNLDUNOSW-NSCUHMNNSA-N COC/C=C/c1ccc(cc1)O NPC124872 n.a. (2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptan-3-yl)methanol 578221 20957 C10H16O 152.1201151 -0.1542 2.45 2.592 1 1 20.23 1 1 11 0 InChI=1S/C10H16O/c1-9(5-11)6-3-7-8(4-6)10(7,9)2/h6-8,11H,3-5H2,1-2H3 ZWUWJJHLJNLVDD-UHFFFAOYSA-N OCC1(C)C2CC3C1(C)C3C2 NPC124876 n.a. 518814 C15H24 204.1878008 1.0459 3.11 6.544 0 0 0 1 3 15 1 InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3 FSRZGYRCMPZNJF-UHFFFAOYSA-N CC(C1CCC(C23C1C2C(=C)CC3)C)C NPC124877 n.a. (2S,3R,4S)-3,4-dihydroxy-2-methyl-7-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one 6442696 UNPD183207 C12H14O5 238.0841235 -0.512 2.23 0.964 5 2 75.99 1 2 17 0 InChI=1S/C12H14O5/c1-3-4-7-5-8-9(12(15)17-7)11(14)10(13)6(2)16-8/h3-6,10-11,13-14H,1-2H3/b4-3+/t6-,10-,11-/m0/s1 RMDHRYWEFJLSJF-AVJAUVGNSA-N C/C=C/c1cc2O[C@@H](C)[C@@H]([C@H](c2c(=O)o1)O)O NPC124882 n.a. 1-(2-methylphenyl)ethanone 11340 ZINC000001736725 14105 C9H10O 134.0731649 0.3881 2.34 3.254 1 0 17.07 1 1 10 0 InChI=1S/C9H10O/c1-7-5-3-4-6-9(7)8(2)10/h3-6H,1-2H3 YXWWHNCQZBVZPV-UHFFFAOYSA-N CC(=O)c1ccccc1C NPC124885 n.a. (1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene 12306052 ZINC000070454244 C15H24 204.1878008 2.407 3.11 5.897 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m0/s1 QMAYBMKBYCGXDH-SOUVJXGZSA-N CC1=C[C@H]2[C@@H](CC1)C(=CC[C@H]2C(C)C)C NPC124893 n.a. (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol 119394 UNPD34007 32557 C28H50O 402.3861662 2.0399 4.43 12.291 1 1 20.23 5 4 29 1 InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1 ARYTXMNEANMLMU-ATEDBJNTSA-N O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C(C)C)C)C)C)C NPC124897 n.a. (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1-benzofuran-7-ol 11057050 UNPD97658 C19H20O6 344.1259884 -1.9126 2.89 1.042 2 4 99.38 5 3 25 0 InChI=1S/C19H20O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h2-5,7-9,14,18,20-23H,6,10H2,1H3/b3-2+/t14-,18+/m1/s1 OSZZBMLGHKRVIR-RNYZBBNUSA-N OC/C=C/c1cc2c(c(c1)O)O[C@H]([C@@H]2CO)c1ccc(c(c1)OC)O NPC12491 n.a. 71593549 C34H38O9 590.2515828 -1.6953 4.21 5.898 9 3 127.21 6 8 43 1 InChI=1S/C34H38O9/c1-18(2)30-16-20(4)33-23-15-19(3)25(39-28(36)21-11-7-5-8-12-21)32(23,38)29(37)31(17-35)27(40-31)24(33)26(30)41-34(42-30,43-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35,37-38H,1,15-17H2,2-4H3/t19-,20+,23+,24+,25-,26+,27-,29+,30+,31-,32+,33-,34?/m0/s1 GTAFWCGUENLFRZ-HUKYAWAZSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3OC4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)c2ccccc2)[C@H](C1)C)[C@@H](C[C@@]3(O4)C(=C)C)C)c1ccccc1 NPC124956 n.a. ZINC000095913769 C37H66O6 606.4859398 -6.5603 4.87 10.736 6 3 96.22 27 2 43 2 InChI=1S/C37H66O6/c1-3-4-5-6-11-16-19-24-33(38)34(39)25-20-21-26-35(40)36-28-27-32(43-36)23-18-15-13-10-8-7-9-12-14-17-22-31-29-30(2)42-37(31)41/h11,16,29-30,32-36,38-40H,3-10,12-15,17-28H2,1-2H3/b16-11-/t30-,32-,33+,34+,35+,36+/m0/s1 SOGWLSYPOCAMCB-VJUVLCEFSA-N CCCCC/C=C\CC[C@H]([C@@H](CCCC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)O NPC124968 n.a. UNPD65139 C46H34O30 1066.11349 -9.971 3.22 -3.532 15 19 525.1 1 9 76 2 InChI=1S/C46H34O30/c47-9-1-6-14(28(55)24(9)51)15-7(2-10(48)25(52)29(15)56)43(67)74-37-13(5-71-41(6)65)73-42(66)8-3-11(49)26(53)30(57)16(8)17-20-18(32(59)35(62)31(17)58)19-21-22(34(61)36(63)33(19)60)23(38(75-45(21)69)39(37)76-44(20)68)46(70)40(64)27(54)12(50)4-72-46/h1-3,12-13,23,27,37-40,47-64,70H,4-5H2/t12-,13+,23+,27+,37+,38+,39-,40+,46+/m0/s1 ZVFDKYBWZMATCT-DMIFCWSGSA-N O[C@H]1CO[C@]([C@@H]([C@@H]1O)O)(O)[C@H]1[C@H]2OC(=O)c3c1c(O)c(O)c(c3c1c3C(=O)O[C@H]2[C@@H]2OC(=O)c4cc(O)c(c(c4c4c(C(=O)OC[C@H]2OC(=O)c2c(c3c(c(c1O)O)O)c(O)c(c(c2)O)O)cc(c(c4O)O)O)O)O)O NPC124969 n.a. 1-methoxy-2-prop-1-en-2-ylbenzene 517803 C10H12O 148.088815 1.1021 2.45 3.306 0 0 9.23 2 1 11 0 InChI=1S/C10H12O/c1-8(2)9-6-4-5-7-10(9)11-3/h4-7H,1H2,2-3H3 MERMDWYLTGRJPN-UHFFFAOYSA-N COc1ccccc1C(=C)C NPC12498 n.a. (2S)-2-amino-4,4,4-trideuteriobutanoic acid 11966099 25604 C4H9NO2 103.0633285 -1.3835 1.57 -2.466 3 2 63.32 2 0 7 0 InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/i1D3 QWCKQJZIFLGMSD-SRQSVDBESA-N C([2H])(C[C@@H](C(=O)O)N)([2H])[2H] NPC12499 n.a. 92854548 ZINC000030726633 C22H33NO2 343.2511293 -1.3066 3.55 2.241 3 2 43.7 1 4 25 0 InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13-,14+,15-,16+,17-,18-,19-,20+,21+,22+/m1/s1 OVXLNQAYPUEDSI-ZAWREGRRSA-N CCN1C[C@]2(C)CCC[C@]34[C@H]1[C@H](C[C@H]23)[C@]12[C@H]4[C@@H](O)[C@H](CC1)C(=C)[C@H]2O NPC125003 n.a. 15689665 UNPD27356 C20H26O9 410.1576824 -0.6343 2.67 0.055 9 3 131.75 6 3 29 0 InChI=1S/C20H26O9/c1-11(9-21)16(22)27-14-8-19(3,24)20(25)6-5-18(2,29-20)7-13-15(14)12(10-26-4)17(23)28-13/h7,14,21,24-25H,1,5-6,8-10H2,2-4H3/b13-7+/t14-,18+,19+,20-/m0/s1 QWBLTCODGSIAOX-TUKLKSIPSA-N COCC1=C2[C@@H](OC(=O)C(=C)CO)C[C@@](C)(O)[C@]3(O[C@](/C=C\2/OC1=O)(C)CC3)O NPC12501 n.a. (9R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one 101621993 UNPD192835 C28H40O 392.3079159 3.0947 4.43 8.566 1 0 17.07 5 4 29 1 InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,17-18,20,24,26H,3,7-8,11-16H2,1-2,4-6H3/t20-,24-,26+,27+,28-/m1/s1 UGOZEFNSEBBVGY-JWFIUXRNSA-N C=C(C(C)C)CC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C=C3)C NPC125017 n.a. 2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol 6430754 ZINC000015209455 26854 C15H26O 222.1983655 1.2945 3 4.04 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1 WMOPMQRJLLIEJV-DOMZBBRYSA-N CC1=C2C[C@@H](CC[C@@]2(CCC1)C)C(O)(C)C NPC125029 n.a. 11827149 ZINC000095910259 4426 C26H40O9 496.2672329 -1.9216 3.33 2.004 9 6 156.91 4 5 35 1 InChI=1S/C26H40O9/c1-12-9-26-7-4-16-24(2,17(26)8-14(28)13(12)10-26)6-5-18(29)25(16,3)23(33)35-22-21(32)20(31)19(30)15(11-27)34-22/h13-22,27-32H,1,4-11H2,2-3H3/t13-,14-,15-,16+,17+,18-,19-,20+,21-,22+,24-,25+,26-/m1/s1 ZEQWNCCUXZWGMJ-OBENPHAASA-N OC[C@H]1O[C@@H](OC(=O)[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CC[C@]24[C@H]3C[C@H]([C@H](C2)C(=C)C4)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC125034 n.a. (3E)-2,5,6-trimethylhepta-1,3,6-triene 5352486 C10H16 136.1252005 2.909 2.56 4.215 0 0 0 3 0 10 0 InChI=1S/C10H16/c1-8(2)6-7-10(5)9(3)4/h6-7,10H,1,3H2,2,4-5H3/b7-6+ PSZBPDGPFVFTSW-VOTSOKGWSA-N CC(=C)/C=C/C(C(=C)C)C NPC125036 n.a. UNPD64666 C58H94O25 1190.608419 -5.8315 5.09 2.787 25 14 392.59 13 10 83 3 InChI=1S/C58H94O25/c1-24-34(62)39(67)42(70)47(77-24)81-45-36(64)28(60)20-74-50(45)76-22-30-38(66)41(69)44(72)49(79-30)83-52(73)58-17-15-53(3,4)19-27(58)26-9-10-32-54(5)13-12-33(55(6,23-59)31(54)11-14-57(32,8)56(26,7)16-18-58)80-51-46(37(65)29(61)21-75-51)82-48-43(71)40(68)35(63)25(2)78-48/h9,24-25,27-51,59-72H,10-23H2,1-8H3/t24-,25-,27-,28+,29-,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46+,47-,48-,49-,50-,51-,54-,55-,56+,57+,58-/m0/s1 BZNWOOPEAHPLQV-HITXLQCSSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC125037 n.a. (4aR,5R,8aR)-3,5,8a-trimethyl-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-5-ol 14239916 UNPD84468 19825 C15H22O2 234.1619799 1.0925 2.89 3.289 1 1 33.37 0 3 17 0 InChI=1S/C15H22O2/c1-10-9-17-12-8-14(2)5-4-6-15(3,16)13(14)7-11(10)12/h9,13,16H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 SUKDEKGXCURCRC-RBSFLKMASA-N Cc1coc2c1C[C@H]1[C@](C)(O)CCC[C@@]1(C2)C NPC125041 n.a. (3S,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 443025 ZINC000003589247 C21H24O7 388.1522031 -1.1041 3 2.416 3 2 94.45 7 3 28 0 InChI=1S/C21H24O7/c1-25-17-7-5-13(9-19(17)27-3)8-15-12-28-20(23)21(15,24)11-14-4-6-16(22)18(10-14)26-2/h4-7,9-10,15,22,24H,8,11-12H2,1-3H3/t15-,21+/m1/s1 YFVZKLQNMNKWSB-VFNWGFHPSA-N COc1cc(ccc1OC)C[C@@H]1COC(=O)[C@]1(O)Cc1ccc(c(c1)OC)O NPC125045 n.a. (1aR,4aR,7R,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol 13854256 UNPD36051 C15H24O 220.1827154 1.7158 3 4.157 1 1 20.23 0 3 16 0 InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15+/m0/s1 FRMCCTDTYSRUBE-KMCWBVRRSA-N C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@@]3(C)O)C2(C)C NPC125066 n.a. (3,4,5,6-tetrahydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate 250398 24471 C13H16O10 332.0743467 -3.5251 1.79 -1.304 7 7 177.14 4 2 23 1 InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2 VGVDLJNNDOFWKT-UHFFFAOYSA-N OC1OC(COC(=O)c2cc(O)c(c(c2)O)O)C(C(C1O)O)O NPC125072 n.a. UNPD147564 C50H72O21 1008.456609 -3.4657 4.65 1.248 21 6 291.19 12 9 71 3 InChI=1S/C50H72O21/c1-19-17-62-50(44(60)39(19)69-45-38(59)37(58)35(56)21(3)63-45)20(2)34-32(71-50)16-30-28-11-10-26-14-27(54)15-33(49(26,9)29(28)12-13-48(30,34)8)68-46-41(36(57)31(55)18-61-46)70-47-43(67-25(7)53)42(66-24(6)52)40(22(4)64-47)65-23(5)51/h10,20-22,27-34,36-47,54-55,57-60H,1,11-18H2,2-9H3/t20-,21+,22-,27-,28+,29-,30-,31-,32-,33+,34-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-,46-,47-,48-,49-,50-/m0/s1 KAVBYCJSGNMGIX-AGTRHXBTSA-N CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@@H]2C[C@@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@@]2(O3)OCC(=C)[C@@H]([C@@H]2O)O[C@@H]2O[C@H](C)C(=O)[C@@H]([C@H]2O)O)C)O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)C NPC125085 n.a. (2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one 443183 UNPD119168 C10H16O 152.1201151 1.4248 2.45 1.982 1 0 17.07 1 1 11 0 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 AZOCECCLWFDTAP-IUCAKERBSA-N CC(=C)[C@H]1CC[C@@H](C(=O)C1)C NPC125087 n.a. 1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indole 179485 ZINC000005141386 26742 C14H12N2O 224.094963 0.2353 2.67 2.885 2 1 37.91 2 3 17 0 InChI=1S/C14H12N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h3-8,16H,1H2,2H3 HJVIUZHNRJYUTG-UHFFFAOYSA-N C=Cc1ncc(c2c1[nH]c1c2cccc1)OC NPC125088 n.a. 15976471 UNPD68352 C19H23NO4 329.1627082 -1.0531 3 1.1 3 1 59 2 4 24 0 InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/t12-,13-,19+/m1/s1 OWDQPILTDJLGCN-VPZZIHKRSA-N COC1=C[C@@]23CCN([C@@H]([C@H]2CC1=O)Cc1c3c(O)c(cc1)OC)C NPC12509 n.a. UNPD131181 C24H30O9 462.1889825 -1.5011 3.11 1.001 9 2 131.89 5 5 33 0 InChI=1S/C24H30O9/c1-21(15(26)9-16(27)30-4)10-13(25)17(28)23(3)14(21)5-7-22(2)18(12-6-8-31-11-12)32-20(29)19-24(22,23)33-19/h6,8,11,14-15,17-19,26,28H,5,7,9-10H2,1-4H3/t14-,15+,17+,18+,19-,21+,22+,23+,24-/m1/s1 HMNKPIJMXBZMJF-VJMDVDLKSA-N COC(=O)C[C@@H]([C@@]1(C)CC(=O)[C@@H]([C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1cocc1)C)C)O)O NPC125090 n.a. 4-methylpent-4-en-2-one 19543 UNPD96992 11532 C6H10O 98.07316494 0.9348 2.01 0.892 1 0 17.07 2 0 7 0 InChI=1S/C6H10O/c1-5(2)4-6(3)7/h1,4H2,2-3H3 VADUDTKCGJKNDY-UHFFFAOYSA-N CC(=C)CC(=O)C NPC125091 n.a. 1-[(3R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 53477678 17791 C21H32O2 316.2402303 0.261 3.55 4.833 2 1 37.3 1 4 23 0 InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16?,17-,18+,19+,20+,21-/m1/s1 ORNBQBCIOKFOEO-STZXPNGSSA-N O[C@@H]1CC[C@]2(C(=CCC3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C NPC125108 n.a. (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-7-hydroxychromen-4-one 18778791 UNPD114057 C17H12O5 296.0684735 -0.8971 2.78 2.288 1 1 64.99 1 4 22 0 InChI=1S/C17H12O5/c18-12-2-3-13-15(7-12)20-8-11(17(13)19)5-10-1-4-14-16(6-10)22-9-21-14/h1-7,18H,8-9H2/b11-5+ HPJGZAXOFFZALE-VZUCSPMQSA-N Oc1ccc2c(c1)OC/C(=C\c1ccc3c(c1)OCO3)/C2=O NPC125131 n.a. (3S)-3-methyl-1,3-dihydroindol-2-one 640571 UNPD194623 C9H9NO 147.0684139 0.2132 2.23 2.442 2 1 32.59 0 2 11 0 InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11)/t6-/m0/s1 BBZCPUCZKLTAJQ-LURJTMIESA-N OC1=Nc2c([C@@H]1C)cccc2 NPC125136 n.a. UNPD2283 C27H22O18 634.0806139 -6.0373 2.45 -2.746 9 12 321.66 6 4 45 1 InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17+,21+,23-,24+/m0/s1 TXPZOUVETLGUPE-WKYFHWKMSA-N OC[C@@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c3C(=O)O[C@@H]1[C@H](O)c3c(O)c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC125139 n.a. UNPD82621 C31H54O12 618.3615272 -5.2246 3.55 4.113 12 4 170.44 8 3 43 1 InChI=1S/C31H54O12/c1-6-14-21-15-12-10-8-7-9-11-13-16-22(33)41-28-27(43-30-25(36)24(35)23(34)19(4)38-30)26(20(5)39-31(28)40-21)42-29(37)17(2)18(3)32/h17-21,23-28,30-32,34-36H,6-16H2,1-5H3/t17-,18+,19+,20+,21+,23+,24-,25-,26+,27-,28-,30+,31+/m1/s1 MDVUKNMSVMUESC-WOVGKCMYSA-N CCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O1)O[C@@H](C)[C@@H]([C@H]2O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)[C@@H]([C@@H](O)C)C NPC125168 n.a. 7-methoxy-8-(4-methyl-5-oxo-2H-furan-3-yl)chromen-2-one 331548 14833 C15H12O5 272.0684735 0.8573 2.56 1.708 3 0 61.83 2 3 20 0 InChI=1S/C15H12O5/c1-8-10(7-19-15(8)17)13-11(18-2)5-3-9-4-6-12(16)20-14(9)13/h3-6H,7H2,1-2H3 SZDQMJNXOGFLAJ-UHFFFAOYSA-N COc1ccc2c(c1C1=C(C)C(=O)OC1)oc(=O)cc2 NPC125169 n.a. 16217633 32754 C15H24 204.1878008 1.0274 3.11 7.199 0 0 0 0 2 15 1 InChI=1S/C15H24/c1-13(2)6-5-7-14(3)9-8-10-12(11(9)13)15(10,14)4/h9-12H,5-8H2,1-4H3/t9?,10?,11?,12?,14-,15-/m0/s1 WCEIQUQVIOGRBF-DUSHTSICSA-N CC1(C)CCC[C@]2(C3C1C1C([C@]21C)C3)C NPC125174 n.a. 8-(3,4-dihydroxyphenyl)-7-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one 44258686 UNPD150396 C26H26O6 434.1729386 0.9691 3.66 5.106 2 2 85.22 4 4 32 1 InChI=1S/C26H26O6/c1-14(2)6-8-17-22-16(10-11-26(3,4)32-22)12-18-21(29)25(30-5)23(31-24(17)18)15-7-9-19(27)20(28)13-15/h6-7,9-13,27-28H,8H2,1-5H3 TVRDYVMRUJAIJL-UHFFFAOYSA-N COc1c(oc2c(c1=O)cc1c(c2CC=C(C)C)OC(C=C1)(C)C)c1ccc(c(c1)O)O NPC125175 n.a. 5-hydroxy-6,7-dimethoxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 11972310 ZINC000085490884 3742 C24H26O12 506.1424263 -3.3265 2.78 0.09 6 5 173.6 7 4 36 0 InChI=1S/C24H26O12/c1-31-14-6-10(4-5-12(14)35-24-22(30)21(29)19(27)17(9-25)36-24)13-7-11(26)18-15(34-13)8-16(32-2)23(33-3)20(18)28/h4-8,17,19,21-22,24-25,27-30H,9H2,1-3H3/t17-,19-,21+,22-,24-/m0/s1 DESCMBTYIJAXJU-OPFYKBPPSA-N OC[C@@H]1O[C@H](Oc2ccc(cc2OC)c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)[C@H]([C@@H]([C@H]1O)O)O NPC125191 n.a. ethyl (9E,12E)-octadeca-9,12-dienoate 5365672 UNPD192262 23543 C20H36O2 308.2715304 -0.4471 3.44 8.609 2 0 26.3 16 0 22 2 InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8+,12-11+ FMMOOAYVCKXGMF-MVKOLZDDSA-N CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC NPC125193 n.a. 5318040 ZINC000103581652 9504 C20H32O6 368.2198887 -0.9827 3 -0.909 6 6 121.38 0 3 26 1 InChI=1S/C20H32O6/c1-9-11(21)6-7-19(5)14(9)16(24)20(26)8-12(22)10(2)13(18(20,3)4)15(23)17(19)25/h11-12,14-17,21-26H,1,6-8H2,2-5H3/t11-,12-,14-,15+,16-,17-,19+,20+/m0/s1 RRAFCTVSIHVYHJ-AULKTIENSA-N O[C@H]1CC[C@@]2([C@@H](C1=C)[C@H](O)[C@]1(O)C[C@@H](C(=C([C@H]([C@@H]2O)O)C1(C)C)C)O)C NPC125244 n.a. 24882586 UNPD190708 C49H82O18 958.5501158 -4.0626 4.87 4.467 18 10 283.98 13 8 67 3 InChI=1S/C49H82O18/c1-21(11-12-29(52)45(7,8)67-41-37(58)34(55)25(51)19-61-41)31-27(64-24(4)50)18-47(10)28-17-26(65-42-38(59)35(56)32(53)22(2)62-42)40-44(5,6)30(66-43-39(60)36(57)33(54)23(3)63-43)13-14-49(40)20-48(28,49)16-15-46(31,47)9/h21-23,25-43,51-60H,11-20H2,1-10H3/t21-,22+,23+,25-,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,46-,47+,48+,49-/m1/s1 VQFMHXZXFACJNN-UHZSHAGYSA-N CC(=O)O[C@H]1C[C@@]2([C@]([C@H]1[C@@H](CC[C@H](C(O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)(C)C)O)C)(C)CC[C@@]13[C@H]2C[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C NPC125257 n.a. 7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one 4063835 52 C25H28O4 392.1987594 2.4007 3.77 4.8 1 2 66.76 5 3 29 0 InChI=1S/C25H28O4/c1-15(2)5-7-17-11-19(12-18(25(17)28)8-6-16(3)4)23-14-22(27)21-10-9-20(26)13-24(21)29-23/h5-6,9-13,23,26,28H,7-8,14H2,1-4H3 JBQLRZGPTDOWQA-UHFFFAOYSA-N CC(=CCc1cc(cc(c1O)CC=C(C)C)C1CC(=O)c2c(O1)cc(cc2)O)C NPC125266 n.a. 2,2,4a-trimethyl-8-methylidene-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]indene 595133 30388 C15H24 204.1878008 1.8086 3.11 6.546 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-11-6-5-8-14(4)9-7-12-13(2,3)10-15(11,12)14/h12H,1,5-10H2,2-4H3 LTMKWDWWHXRNMO-UHFFFAOYSA-N C=C1CCCC2(C31CC(C3CC2)(C)C)C NPC125275 n.a. (2R,3S,4R,5R,6S)-2-[4-[(3S,3aS,6R,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 24720994 C34H46O18 742.2684146 -5.6196 3.22 -1.42 12 8 254.14 12 6 52 3 InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21+,22-,23+,24-,25-,26+,27+,28-,29-,30+,33-,34+ FFDULTAFAQRACT-MDXYHMFDSA-N OC[C@@H]1O[C@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@H]2CO[C@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC125281 n.a. (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 44577441 UNPD82249 C19H28O12 448.1580763 -4.4028 2.23 -2.261 11 8 198.76 7 3 31 2 InChI=1S/C19H28O12/c20-5-8-1-3-9(4-2-8)28-18-16(27)14(25)17(11(7-22)30-18)31-19-15(26)13(24)12(23)10(6-21)29-19/h1-4,10-27H,5-7H2/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19+/m1/s1 DSAIZJTUPJOINM-YVSFIXKFSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)CO)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC125283 n.a. UNPD214964 C53H76O10 872.5438486 -2.7851 6.19 11.554 10 2 133.28 27 7 63 2 InChI=1S/C53H76O10/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-42(54)59-36-49-46(60-49)43-47-52(37(3)4)45(58-35-40-30-26-25-27-31-40)39(6)53(43,41-34-38(5)44(55)51(41,57)48(49)56)63-50(61-47,62-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,39,41,43,45-48,56-57H,3,7-21,23,28,32,35-36H2,1-2,4-6H3/t39-,41-,43+,45-,46+,47-,48-,49+,50-,51-,52+,53+/m1/s1 MZFRAECTACNRKE-BGKDQWDQSA-N CCCCCCCCCCCCCCCC(=O)OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OCc1ccccc1)C)C=CC=CCCCCC NPC125286 n.a. (3aR,4aS,5S,8aS,9aR)-5-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one 12148008 UNPD165537 C15H22O3 250.1568946 0.1513 2.78 2.637 3 1 46.53 0 3 18 0 InChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h10-12,17H,1,4-8H2,2-3H3/t10-,11-,12+,14+,15+/m1/s1 ZALRIXVWAYTYQJ-MUGBGTHKSA-N O=C1O[C@H]2[C@@H](C1=C)C[C@H]1[C@@](C2)(C)CCC[C@]1(C)O NPC12529 n.a. (3R,3aS,6E,9R,10E,11aS)-9-hydroxy-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one 54607887 UNPD157713 C15H22O3 250.1568946 1.7385 2.78 1.882 3 1 46.53 0 2 18 0 InChI=1S/C15H22O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,11-14,16H,4,6-7H2,1-3H3/b9-5+,10-8+/t11-,12+,13-,14-/m1/s1 RLHPCSSGTQNSJN-QMPNBSENSA-N C/C/1=C\C[C@@H](O)/C(=C/[C@@H]2[C@@H](CC1)[C@@H](C)C(=O)O2)/C NPC125304 n.a. 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one 11801844 ZINC000085643710 27655 C28H32O15 608.1741203 -5.4586 2.89 -1.526 11 9 245.29 7 5 43 2 InChI=1S/C28H32O15/c1-39-15-7-13(33)18-12(32)6-14(10-2-4-11(31)5-3-10)40-25(18)19(15)26-27(23(37)21(35)16(8-29)41-26)43-28-24(38)22(36)20(34)17(9-30)42-28/h2-7,16-17,20-24,26-31,33-38H,8-9H2,1H3/t16-,17-,20-,21-,22+,23+,24-,26+,27-,28+/m1/s1 XSAFLFYGYGKUKQ-QGTQAJIUSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(OC)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O NPC125350 n.a. 4-[[5,7-dihydroxy-2,2-dimethyl-8-(2-methylpropanoyl)chromen-6-yl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one 5315118 22175 C28H34O8 498.225368 1.453 3.66 2.813 5 4 141.36 6 3 36 0 InChI=1S/C28H34O8/c1-12(2)19(29)17-22(32)15(21(31)14-9-10-27(5,6)36-24(14)17)11-16-23(33)18(20(30)13(3)4)26(35)28(7,8)25(16)34/h9-10,12-13,31-34H,11H2,1-8H3 JJUVIYDZIBWTQA-UHFFFAOYSA-N CC(C(=O)C1=C(O)C(=C(C(C1=O)(C)C)O)Cc1c(O)c2C=CC(Oc2c(c1O)C(=O)C(C)C)(C)C)C NPC125359 n.a. (3Z,6R,7S,9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol 23424689 UNPD145584 C15H22O2 234.1619799 1.4838 2.89 3.457 2 2 40.46 8 0 17 0 InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6-,11-9-/t14-,15+/m1/s1 IAEFGPNTEIJHNJ-FTEUULCCSA-N CC/C=C/C/C=C\C[C@@H]([C@@H](C/C=C\C#C)O)O NPC125364 n.a. UNPD9225 C12H18O5 242.1154237 0.2112 2.23 -0.233 5 2 75.99 2 2 17 0 InChI=1S/C12H18O5/c1-8(13)4-5-12(15)10(2)6-9(14)7-11(12,3)17-16-10/h4-5,8,13,15H,6-7H2,1-3H3/b5-4+/t8-,10-,11+,12-/m1/s1 AXYVMSATLCNYCX-AAXAUXRISA-N C[C@H](/C=C/[C@]1(O)[C@@]2(C)OO[C@]1(C)CC(=O)C2)O NPC12539 n.a. (4aR)-4,7-dimethylidene-1-propan-2-yl-1,2,3,4a,5,6,8,8a-octahydronaphthalene 5315590 30704 C15H24 204.1878008 1.9074 3.11 5.991 0 0 0 1 2 15 1 InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h10,13-15H,3-9H2,1-2H3/t13?,14-,15?/m0/s1 NOLWRMQDWRAODO-SLTAFYQDSA-N C=C1CC[C@@H]2C(C1)C(CCC2=C)C(C)C NPC125410 n.a. heptylcyclohexane 21832 C13H26 182.2034508 -1.792 2.89 7.336 0 0 0 6 1 13 1 InChI=1S/C13H26/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-12H2,1H3 MSTLSCNJAHAQNU-UHFFFAOYSA-N CCCCCCCC1CCCCC1 NPC125411 n.a. (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroperoxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 101608819 15820 C54H92O25 1140.592768 -5.4396 4.65 1.269 25 16 406.75 17 8 79 3 InChI=1S/C54H92O25/c1-49(2,79-70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,13,23-48,55-70H,10-12,14-22H2,1-8H3/b13-9+/t23-,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1 BHDLXHMEKRLJOV-FDUYOZAUSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(C/C=C/C(OO)(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC125445 n.a. [(5R)-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate 124024 C27H24O18 636.0962639 -5.721 2.45 -0.561 9 11 310.66 11 4 45 2 InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2/t18?,22?,26-,27?/m1/s1 KCQFLGUEZXYOER-IPKUFKRGSA-N O=C(c1cc(O)c(c(c1)O)O)OC1C(COC(=O)c2cc(O)c(c(c2)O)O)O[C@H](C1(O)COC(=O)c1cc(O)c(c(c1)O)O)O NPC125467 n.a. 5,7-dihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 16077447 UNPD8861 C15H16O9 340.0794321 -3.5457 2.12 -0.503 6 5 145.91 2 3 24 0 InChI=1S/C15H16O9/c1-5-11(18)13(20)14(21)15(23-5)24-9-4-22-8-3-6(16)2-7(17)10(8)12(9)19/h2-5,11,13-18,20-21H,1H3/t5-,11-,13+,14+,15+/m1/s1 XCVOCJFOQNDTNC-SWYWMWBNSA-N O[C@@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C)Oc1coc2c(c1=O)c(O)cc(c2)O NPC125508 n.a. (5R,6aS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 45358126 23523 C30H48O4 472.35526 1.5567 4.32 8.029 4 3 77.76 1 5 34 1 InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20?,21?,22?,23-,27?,28?,29-,30?/m1/s1 YKOPWPOFWMYZJZ-FUZDDVCJSA-N O[C@@H]1C[C@]2(C)C(=CCC3C2(C)CCC2C3(C)CCC(C2(C)C)O)C2C1(CCC(C2)(C)C)C(=O)O NPC125514 n.a. (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 13269082 UNPD39623 C30H26O12 578.1424263 -5.1813 3.44 0.165 2 10 220.76 3 6 42 1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29-/m0/s1 XFZJEEAOWLFHDH-CLFZCTPNSA-N Oc1cc(O)c2c(c1)O[C@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC125519 n.a. UNPD37313 C16H18O9 354.0950822 -3.2204 2.23 -1.658 6 6 156.91 2 3 25 1 InChI=1S/C16H18O9/c1-5-2-6(18)10-7(19)3-8(20)11(15(10)24-5)16-14(23)13(22)12(21)9(4-17)25-16/h2-3,9,12-14,16-17,19-23H,4H2,1H3/t9-,12-,13+,14-,16-/m1/s1 UDTUCCXZNVRBEJ-JCILWVLBSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(C)cc2=O)O NPC125538 n.a. UNPD185296 C30H48O3 456.3603454 1.3394 4.43 8.958 3 1 46.53 0 6 33 1 InChI=1S/C30H48O3/c1-17-8-13-30-15-14-29(7)24(23(30)18(17)2)19(33-25(30)32)16-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,29)6/h17-24,31H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,22+,23-,24+,27-,28-,29+,30+/m0/s1 WPBGCPZWNLNRGV-PJANPJHBSA-N C[C@H]1CC[C@]23[C@@H]([C@@H]1C)[C@H]1[C@H](OC3=O)C[C@H]3[C@]([C@@]1(CC2)C)(C)CC[C@H]1[C@]3(C)CC[C@H](C1(C)C)O NPC125545 n.a. (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 21626528 UNPD204817 C42H72O12 768.5023777 -0.4589 4.76 6.021 12 8 198.76 9 6 54 3 InChI=1S/C42H72O12/c1-21(2)11-10-15-42(9,54-37-35(50)33(48)31(46)25(53-37)20-51-36-34(49)32(47)30(45)22(3)52-36)23-12-17-41(8)29(23)24(43)19-27-39(6)16-14-28(44)38(4,5)26(39)13-18-40(27,41)7/h11,22-37,43-50H,10,12-20H2,1-9H3/t22-,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37-,39-,40+,41+,42-/m0/s1 NUWZVUKAGIYNSQ-VGBCUWDCSA-N CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C NPC125548 n.a. MOL002088 C34H47NO11 645.3149113 -2.8287 3.88 -0.164 12 3 153.45 11 7 46 2 InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20+,21-,22-,23-,24+,25+,26+,27-,28-,29+,31+,32-,33-,34-/m1/s1 XFSBVAOIAHNAPC-VDCBKQORSA-N COC[C@@]12CN(CC)[C@@H]3[C@@]4([C@H]2[C@@H](OC)[C@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@H]2O)OC)O)OC(=O)C)[C@@H](C[C@@H]1O)OC NPC125554 n.a. 2,2,8,8-tetramethyl-octahydro-1H-2,4a-methanonapthalene-9-ol 534931 C15H26O 222.1983655 1.0765 3 4.43 1 1 20.23 0 3 16 0 InChI=1S/C15H26O/c1-12(2)7-5-8-15(16)13(3,4)11-6-9-14(12,15)10-11/h11,16H,5-10H2,1-4H3 CCMWYZQSEJEAEY-UHFFFAOYSA-N CC1(C)C2CCC3(C1(O)CCCC3(C)C)C2 NPC125564 n.a. UNPD128272 C16H22O8 342.1314677 -2.4016 2.34 -0.96 8 3 122.52 2 4 24 0 InChI=1S/C16H22O8/c1-8-3-4-16(21)13(8)5-9(24-11(18)10(13)17)15(20,7-22-2)14(16)6-23-12(14)19/h8-10,17,20-21H,3-7H2,1-2H3/t8-,9-,10+,13+,14+,15+,16-/m0/s1 LXPKORXZVZPYLY-HNBPDAIUSA-N COC[C@@]1(O)[C@H]2OC(=O)[C@H]([C@]3(C2)[C@@]([C@]21COC2=O)(O)CC[C@@H]3C)O NPC12557 n.a. 9987097 22848 C32H44O16 684.2629353 -2.37 3.22 -1.314 16 7 248.2 8 6 48 2 InChI=1S/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h6-7,13-16,18-26,28,33,35-40H,8-10H2,1-5H3/t13-,14-,15+,16+,18+,19-,20+,21+,22+,23+,24+,25+,26-,28+,30-,31+,32+/m0/s1 IZUDZNKPPXKFJY-MCCGTYTDSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@H](O)[C@H](O)[C@]4([C@H]5[C@@]2([C@@H](C3)OC(=O)[C@@H]5OC(=O)C=C(C)C)CO4)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC125574 n.a. (E)-3-(3,4-dihydroxyphenyl)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one 9983046 ZINC000014585789 13429 C30H34O6 490.2355388 2.2735 4.1 5.748 1 4 107.22 8 3 36 1 InChI=1S/C30H34O6/c1-18(2)7-6-8-19(3)9-12-21-27(34)22-15-16-30(4,5)36-29(22)26(28(21)35)24(32)14-11-20-10-13-23(31)25(33)17-20/h7,9-11,13-17,31,33-35H,6,8,12H2,1-5H3/b14-11+,19-9+ NBJRNHOFHFJPDJ-GSFKWRMWSA-N C/C(=C\Cc1c(O)c(C(=O)/C=C/c2ccc(c(c2)O)O)c2c(c1O)C=CC(O2)(C)C)/CCC=C(C)C NPC125589 n.a. UNPD189129 C42H64O13 776.4346921 -1.7041 4.65 2.271 12 2 153.74 10 7 55 1 InChI=1S/C42H64O13/c1-21-27(13-15-49-21)41(5)14-12-28-26(40(41)45)11-10-25-16-30(29(43)20-42(25,28)6)53-34-18-32(47-8)38(23(3)51-34)55-36-19-33(48-9)39(24(4)52-36)54-35-17-31(46-7)37(44)22(2)50-35/h10,13,15,22-24,26,28-39,43-44H,11-12,14,16-20H2,1-9H3/t22-,23-,24-,26+,28+,29-,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,41+,42-/m1/s1 WYLTZJOLSYIXGZ-XQENYEMHSA-N CO[C@@H]1C[C@H](O[C@@H]([C@@H]1O[C@@H]1C[C@H](OC)[C@H]([C@H](O1)C)O[C@@H]1C[C@H](OC)[C@H]([C@H](O1)C)O)C)O[C@H]1CC2=CC[C@H]3[C@@H]([C@@]2(C[C@H]1O)C)CC[C@@](C3=O)(C)c1ccoc1C NPC125611 n.a. 11812629 UNPD92015 12247 C27H44O6 464.3137891 -0.8941 3.77 4.139 6 4 99.38 0 6 33 0 InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19+,20-,21-,22+,23+,24-,25-,26-,27+/m0/s1 OJOIREGWGDMNGQ-HRWDTOBOSA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@@H](C3)O)O)O)C NPC125613 n.a. methyl 2-[(2R,3R,4aR,5R,8aS)-3-acetyloxy-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate 101960622 ZINC000013486499 C18H26O5 322.1780239 0.1271 2.89 1.837 5 1 72.83 5 2 23 0 InChI=1S/C18H26O5/c1-10-6-7-16(20)18(4)9-15(23-12(3)19)13(8-14(10)18)11(2)17(21)22-5/h13-16,20H,1-2,6-9H2,3-5H3/t13-,14+,15-,16-,18-/m1/s1 QXAZGXBDPJWAEF-ORDFZIBCSA-N COC(=O)C(=C)[C@H]1C[C@H]2C(=C)CC[C@H]([C@@]2(C[C@H]1OC(=O)C)C)O NPC125619 n.a. MOL006846 C48H36O30 1092.12914 -8.5836 3.44 1.09 12 17 510.94 19 7 78 3 InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-45(69)17-7-26(55)36(63)27(56)8-17)41(48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18)77-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15/h1-12,32,39-41,48-65H,13H2/t32-,39+,40-,41+,48+/m1/s1 STYWZBSDQCXNQL-LQXDHYKGSA-N O=C(c1cc(O)c(c(c1)OC(=O)c1cc(O)c(c(c1)O)O)O)O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)COC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC125637 n.a. UNPD40796 C15H12O6 288.0633881 -2.3922 2.45 -0.233 1 4 107.22 1 3 21 0 InChI=1S/C15H12O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-5,10,16-19H,6H2/t10-/m1/s1 WNHXBLZBOWXNQO-SNVBAGLBSA-N Oc1ccc(c(c1)O)[C@H]1COc2c(C1=O)c(O)cc(c2)O NPC125641 n.a. (2R,3aR,7S,7aR)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one 13962857 UNPD149998 C20H30O8 398.1940679 -2.1799 2.78 -1.362 8 5 136.68 3 4 28 0 InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16-,17+,18+,20-/m1/s1 GPHSJPVUEZFIDE-YVPLJZHISA-N OC[C@H]1O[C@@H](O[C@]23C[C@H](C(=O)[C@@H]3[C@](C3(C(=C2)C)CC3)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC125643 n.a. methanethiol 878 UNPD185155 CH4S 48.00337113 0.6133 1.46 0.947 0 0 38.8 0 0 2 0 InChI=1S/CH4S/c1-2/h2H,1H3 LSDPWZHWYPCBBB-UHFFFAOYSA-N CS NPC125645 n.a. UNPD162771 C16H20O6 308.1259884 -0.7887 2.56 1.405 4 3 88.38 3 3 22 0 InChI=1S/C16H20O6/c1-16(2)6-5-9-7-10(3-4-11(9)22-16)20-15-14(19)13(18)12(8-17)21-15/h3-7,12-15,17-19H,8H2,1-2H3/t12-,13-,14+,15+/m1/s1 VWBXKUAVNIEMKH-KBXIAJHMSA-N OC[C@H]1O[C@@H]([C@H]([C@@H]1O)O)Oc1ccc2c(c1)C=CC(O2)(C)C NPC125665 n.a. UNPD114024 C21H22O13 482.1060408 -5.1341 2.34 -2.043 7 9 226.83 4 4 34 1 InChI=1S/C21H22O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17-27,29-31H,5H2/t12-,15-,17+,18+,19-,20+,21-/m1/s1 OSRRTXLTZZRDIP-YHQKWXBGSA-N OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)[C@@H]2Oc3cc(O)cc(c3C(=O)[C@@H]2O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC125675 n.a. (2R)-6-(2-chloroethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one 46849741 UNPD100734 C14H17ClO 236.0967928 2.6477 2.78 4.138 1 0 17.07 2 2 16 0 InChI=1S/C14H17ClO/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9H,4-5,7H2,1-3H3/t9-/m1/s1 DFJCTWMNTSWCRI-SECBINFHSA-N ClCCc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C NPC12568 n.a. [(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate 101937999 UNPD112055 C25H30O13 538.168641 -4.1251 2.78 -0.656 11 6 197.13 9 5 38 2 InChI=1S/C25H30O13/c1-33-14-4-2-11(8-13(14)27)3-5-16(28)35-10-25-17-12(18(29)22(25)38-25)6-7-34-23(17)37-24-21(32)20(31)19(30)15(9-26)36-24/h2-8,12,15,17-24,26-27,29-32H,9-10H2,1H3/b5-3+/t12-,15-,17-,18+,19-,20+,21-,22+,23+,24+,25-/m1/s1 MHOWDNRHZPJFFZ-JCUBBWBISA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COC(=O)/C=C/c4ccc(c(c4)O)OC)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O NPC125683 n.a. ZINC000095914477 C26H30O15 582.1584703 -4.8444 2.67 -1.772 10 8 234.29 6 5 41 1 InChI=1S/C26H30O15/c1-8-18(30)21(33)23(35)25(37-8)41-24-22(34)20(32)16(7-27)40-26(24)39-14-6-12-10(5-13(14)36-2)19(31)17-11(29)3-9(28)4-15(17)38-12/h3-6,8,16,18,20-30,32-35H,7H2,1-2H3/t8-,16-,18+,20-,21-,22+,23-,24-,25+,26-/m1/s1 YYTOQVPOKBYUID-HFHCNABISA-N OC[C@H]1O[C@@H](Oc2cc3oc4cc(O)cc(c4c(=O)c3cc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC125687 n.a. 4-[6-[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxymethyl]-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol 24847856 C20H36O14 500.2105058 -4.3505 2.12 -5.069 14 7 206.22 8 3 34 2 InChI=1S/C20H36O14/c1-7-11(23)18(12(24)9(4-21)32-7)34-20-15(27)17(29-3)13(25)10(33-20)6-31-19-14(26)16(28-2)8(22)5-30-19/h7-27H,4-6H2,1-3H3 SATHPVQTSSUFFW-UHFFFAOYSA-N COC1C(O)C(COC2OCC(C(C2O)OC)O)OC(C1O)OC1C(O)C(C)OC(C1O)CO NPC125705 n.a. [(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate 6436774 7029 C17H22O4 290.1518092 2.1415 2.89 2.596 4 0 52.6 2 2 21 0 InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6-,11-9- UPNVKIZABMRHNR-ZUYWJZQFSA-N CC(=O)OC1C/C(=C\CC/C(=C\C2C1C(=C)C(=O)O2)/C)/C NPC125715 n.a. [(3aR,4R,6Z,9S,10E,11aR)-9-acetyloxy-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate 71463992 UNPD220887 C24H30O9 462.1889825 1.6915 3.11 0.969 9 1 125.43 9 2 33 0 InChI=1S/C24H30O9/c1-13(8-9-25)23(28)32-21-11-18(12-30-16(4)26)6-7-19(31-17(5)27)14(2)10-20-22(21)15(3)24(29)33-20/h6,8,10,19-22,25H,3,7,9,11-12H2,1-2,4-5H3/b13-8+,14-10+,18-6-/t19-,20+,21+,22-/m0/s1 HPWMABTYJYZFLK-FHEQDPKSSA-N OC/C=C(/C(=O)O[C@@H]1C/C(=C/C[C@@H](/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)/COC(=O)C)\C NPC125731 n.a. 4-(2-aminoethyl)phenol;hydron 67458472 C8H11NO 138.091889 -1.637 2.12 1.638 0 2 47.87 2 1 10 0 InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1 DZGWFCGJZKJUFP-UHFFFAOYSA-O [NH3+]CCc1ccc(cc1)O NPC125737 n.a. 1,1,7-trimethylspiro[2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,2'-oxirane] 528759 C15H24O 220.1827154 1.137 3 4.964 1 0 12.53 0 4 16 0 InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3 XPGWKKLDFXNBPJ-UHFFFAOYSA-N CC1CCC2C1C1C(C1(C)C)CCC12OC1 NPC12578 n.a. UNPD129843 C24H42N2 358.3347993 0.5813 3.88 6.264 2 0 6.48 1 5 26 1 InChI=1S/C24H42N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h16-22H,6-15H2,1-5H3/t16-,17+,18-,19+,20+,21-,22-,23-,24-/m0/s1 ZUKZAQFFEBCYLE-CMWHORQMSA-N CN([C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]23[C@H]1CC[C@@H]3[C@@H](N(C2)C)C)C)C NPC125784 n.a. 2,3-dimethoxy-6-[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]phenol 15689652 ZINC000014758755 C18H20O5 316.1310737 -0.7431 2.89 2.401 0 1 57.15 4 3 23 0 InChI=1S/C18H20O5/c1-20-13-5-4-11-8-12(10-23-16(11)9-13)14-6-7-15(21-2)18(22-3)17(14)19/h4-7,9,12,19H,8,10H2,1-3H3/t12-/m0/s1 BLHQCBJSTMDZQA-LBPRGKRZSA-N COc1ccc2c(c1)OC[C@H](C2)c1ccc(c(c1O)OC)OC NPC12579 n.a. methyl (E)-3-(3-hydroxy-4-phenylmethoxyphenyl)prop-2-enoate 71313841 33543 C17H16O4 284.104859 -0.2305 2.89 4.46 2 1 55.76 6 2 21 0 InChI=1S/C17H16O4/c1-20-17(19)10-8-13-7-9-16(15(18)11-13)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+ IQARPTKBUIEURR-CSKARUKUSA-N COC(=O)/C=C/c1ccc(c(c1)O)OCc1ccccc1 NPC125793 n.a. 102317275 UNPD114584 C31H48O4 484.35526 3.5002 4.43 10.907 4 1 63.6 10 4 35 1 InChI=1S/C31H48O4/c1-20(2)23-11-12-25-29(6)15-13-24(21(3)9-8-10-22(4)27(34)35-7)28(29,5)17-18-31(25)19-30(23,31)16-14-26(32)33/h10,21,23-25H,1,8-9,11-19H2,2-7H3,(H,32,33)/b22-10-/t21-,23+,24-,25+,28-,29+,30-,31+/m1/s1 IVXMRCQSVUIHRC-YAPQMYKGSA-N COC(=O)/C(=C\CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@H]([C@]3(C1)CCC(=O)O)C(=C)C)C)C)/C NPC125798 n.a. ZINC000014588601 C10H14O2 166.0993797 -0.1336 2.34 2.002 1 2 40.46 2 1 12 0 InChI=1S/C10H14O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h3-5,8,11-12H,6H2,1-2H3/t8-/m1/s1 CLJPRXFHCRIUKW-MRVPVSSYSA-N OC[C@H](c1ccc(cc1O)C)C NPC125812 n.a. (3E,4S)-3-[2-[(1R,4aS,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one 11968631 30597 C26H40O10 512.2621475 -2.075 3.22 1.376 10 6 166.14 6 4 36 1 InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(28)11-34-23(14)33)9-8-19(29)26(18,3)12-35-24-22(32)21(31)20(30)17(10-27)36-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24-,25+,26?/m1/s1 VUEPOIYXKZTLMD-QVVVLQFPSA-N OC[C@H]1O[C@@H](OCC2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3C/C=C/2\[C@H](O)COC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC125829 n.a. UNPD45302 C17H26O3 278.1881947 -1.2581 3 3.409 3 3 60.69 9 0 20 0 InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16-,17+/m0/s1 RDIMTXDFGHNINN-YESZJQIVSA-N CCCCCCC[C@@H]([C@@H](CC#CC#C[C@H](C=C)O)O)O NPC125832 n.a. [(1R,2R,3aR,4S,7aS)-3a,4-dimethyl-4'-methylidene-2'-oxospiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,3'-oxolane]-1-yl] acetate 5320805 ZINC000033833430 C17H24O4 292.1674592 0.7099 2.89 3.715 4 0 52.6 2 3 21 0 InChI=1S/C17H24O4/c1-10-6-5-7-13-14(21-12(3)18)17(9-16(10,13)4)11(2)8-20-15(17)19/h10,13-14H,2,5-9H2,1,3-4H3/t10-,13+,14+,16+,17+/m0/s1 ZZZDGYZKGIPSPD-MGNHCAFKSA-N CC(=O)O[C@@H]1[C@H]2CCC[C@@H]([C@]2(C[C@@]21C(=O)OCC2=C)C)C NPC125851 n.a. (4S,4aS,6S,7S,7aR)-6-hydroxy-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one 101673678 32371 C16H26O9 362.1576824 -2.7046 2.23 -1.269 9 5 145.91 3 3 25 0 InChI=1S/C16H26O9/c1-6-7-3-10(18)16(2,8(7)5-23-14(6)22)25-15-13(21)12(20)11(19)9(4-17)24-15/h6-13,15,17-21H,3-5H2,1-2H3/t6-,7+,8-,9+,10-,11+,12-,13+,15-,16-/m0/s1 DBLVGADGVDUSHJ-RJYBRNOOSA-N OC[C@H]1O[C@@H](O[C@]2(C)[C@@H](O)C[C@H]3[C@@H]2COC(=O)[C@H]3C)[C@@H]([C@H]([C@@H]1O)O)O NPC125865 n.a. 5321728 UNPD93968 20808 C30H42O13 610.2625414 -0.503 3.33 0.534 13 2 184.49 10 4 43 1 InChI=1S/C30H42O13/c1-13-19(39-14(2)31)11-30(37)26(43-18(6)35)24-28(9,25(42-17(5)34)23(36)22(13)27(30,7)8)20(40-15(3)32)10-21(41-16(4)33)29(24)12-38-29/h19-21,23-26,36-37H,10-12H2,1-9H3/t19-,20-,21-,23+,24-,25-,26-,28+,29-,30+/m0/s1 OIPHRISUKOUZRO-IVYORAKTSA-N CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@]4(CO4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)O)OC(=O)C)C)OC(=O)C NPC12588 n.a. (8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 14537343 UNPD78222 C28H46O 398.3548661 2.6324 4.43 11.019 1 0 17.07 5 4 29 1 InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27-,28+/m0/s1 QQIOPZFVTIHASB-WUYCRTRWSA-N CC([C@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C)C)C NPC125881 n.a. 1-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone 101630630 UNPD49538 C33H54O13 658.3564418 -3.88 3.66 1.066 13 8 215.83 7 6 46 2 InChI=1S/C33H54O13/c1-15(35)18-8-11-33(42)20-5-4-16-12-17(6-9-31(16,2)19(20)7-10-32(18,33)3)44-30-28(41)26(39)24(37)22(46-30)14-43-29-27(40)25(38)23(36)21(13-34)45-29/h16-30,34,36-42H,4-14H2,1-3H3/t16-,17-,18+,19-,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31-,32+,33-/m0/s1 WBWUKXBPKMFLHV-CXLVWPLDSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@]4([C@H](C3)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C(=O)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC125886 n.a. (Z)-non-2-en-1-ol 5365027 C9H18O 142.1357652 -0.826 2.34 3.38 1 1 20.23 6 0 10 0 InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7- NSSALFVIQPAIQK-FPLPWBNLSA-N CCCCCC/C=C\CO NPC125892 n.a. UNPD218581 C52H82O21 1042.53486 -5.0796 4.87 1.6 21 10 319.51 18 8 73 3 InChI=1S/C52H82O21/c1-9-23(3)37(56)46(63)69-34-21-66-49(45(44(34)68-26(6)54)72-48-43(62)40(59)38(57)25(5)67-48)71-35-17-28(55)16-27-10-11-29-30(51(27,35)8)13-14-50(7)31(29)18-32-36(50)24(4)52(64,73-32)15-12-22(2)20-65-47-42(61)41(60)39(58)33(19-53)70-47/h10,23-25,28-45,47-49,53,55-62,64H,2,9,11-21H2,1,3-8H3/t23-,24-,25-,28+,29+,30-,31-,32-,33+,34-,35+,36-,37-,38-,39+,40+,41-,42+,43+,44-,45+,47+,48-,49-,50-,51-,52+/m0/s1 GPXZSMWAUIUEIU-MWPGUUKDSA-N CC[C@@H]([C@@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@](O2)(O)CCC(=C)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O)C NPC125898 n.a. UNPD124213 C13H12O2 200.0837296 1.8186 2.67 2.192 2 2 40.46 3 0 15 0 InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h13-15H,10-12H2,1H3/t13-/m0/s1 VRQZMIUIBOFVBQ-ZDUSSCGKSA-N CC#CC#CC#CC#CCC[C@@H](CO)O NPC125908 n.a. 2,2-dimethyl-3-(3-methylidenepent-4-enyl)oxirane 122371 26833 C10H16O 152.1201151 1.3834 2.45 2.839 1 0 12.53 4 1 11 0 InChI=1S/C10H16O/c1-5-8(2)6-7-9-10(3,4)11-9/h5,9H,1-2,6-7H2,3-4H3 DQGZGGZXMOFHLB-UHFFFAOYSA-N C=CC(=C)CCC1OC1(C)C NPC125911 n.a. 5316855 ZINC000013484744 30470 C16H10O8 330.0375673 -1.3929 2.34 0.337 3 2 115.43 2 4 24 0 InChI=1S/C16H10O8/c1-21-13-5(17)3-7-9-10-8(23-7)4-6(18)14(22-2)12(10)16(20)24-15(19)11(9)13/h3-4,17-18H,1-2H3 XSBHGNOXKXRKGQ-UHFFFAOYSA-N COc1c(O)cc2c3c1c(=O)oc(=O)c1c3c(o2)cc(c1OC)O NPC125921 n.a. (3S,3aR,4S,6E,10E,11aR)-4-hydroxy-3,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-carbaldehyde 14757787 UNPD121624 C15H20O4 264.1361591 0.7109 2.67 1.086 4 1 63.6 1 2 19 0 InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,8,10,12-14,17H,3-4,7H2,1-2H3/b9-6+,11-5+/t10-,12-,13+,14+/m0/s1 KRZGCHYWKCSEMT-RYLXDPBVSA-N O=C/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)O)[C@H](C)C(=O)O2)/C NPC125935 n.a. (3S,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol 5319977 15146 C30H50O2 442.3810808 2.3729 4.54 9.165 2 2 40.46 1 5 32 1 InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20?,21?,23?,24-,27-,28?,29?,30?/m0/s1 RJAKLUPHSBOQNU-KYJZBGRDSA-N OCC12CC=C3C(C2CC(CC1)(C)C)(C)CCC1C3(C)CCC2[C@]1(C)CC[C@@H](C2(C)C)O NPC125945 n.a. 6-phenylhex-4-yn-2-ol 5315669 3116 C12H14O 174.1044651 0.6496 2.67 4.357 1 1 20.23 2 1 13 0 InChI=1S/C12H14O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9,11,13H,7,10H2,1H3 WWNYBNQWIHBNIE-UHFFFAOYSA-N CC(CC#CCc1ccccc1)O NPC125958 n.a. (3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one 46886731 ZINC000013327525 C18H18O5 314.1154237 -0.3267 2.89 1.523 1 3 86.99 2 3 23 0 InChI=1S/C18H18O5/c1-9-15(20)10(2)18-14(16(9)21)17(22)12(8-23-18)7-11-3-5-13(19)6-4-11/h3-6,12,19-21H,7-8H2,1-2H3/t12-/m1/s1 OQJXNTUJUHDHSF-GFCCVEGCSA-N Oc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)c(c(c2C)O)C NPC125962 n.a. UNPD149117 C31H54O3 474.4072956 2.2536 4.54 9.125 3 2 49.69 6 4 34 1 InChI=1S/C31H54O3/c1-20(10-13-25(32)28(4,5)33)21-14-18-31(8)23-11-12-24-27(2,3)26(34-9)16-17-29(24,6)22(23)15-19-30(21,31)7/h15,20-21,23-26,32-33H,10-14,16-19H2,1-9H3/t20-,21+,23-,24+,25+,26+,29-,30-,31+/m1/s1 YKYJNGIGJFWUTD-HHQWLOFLSA-N CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@H]2[C@@H](CC[C@@H](C(O)(C)C)O)C)C)C NPC125972 n.a. ZINC000095911700 C16H22O9 358.1263823 -2.5647 2.23 -0.661 6 4 134.91 6 2 25 0 InChI=1S/C16H22O9/c1-7(18)12-9(23-3)4-8(22-2)5-10(12)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,6H2,1-3H3/t11-,13-,14+,15-,16-/m1/s1 YTILFWGKUNLJMX-YMILTQATSA-N COc1cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1)OC)C(=O)C NPC125979 n.a. (4aS,5R,8aR,9aS)-9a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-2,8-dione 3082428 UNPD104097 C15H20O4 264.1361591 1.1865 2.67 1.104 4 1 63.6 0 3 19 0 InChI=1S/C15H20O4/c1-8-4-5-12(16)11-7-15(18)10(6-14(8,11)3)9(2)13(17)19-15/h8,11,18H,4-7H2,1-3H3/t8-,11+,14+,15+/m1/s1 HYBIDSYXKTYHCM-BXLXJPJESA-N O=C1O[C@@]2(C(=C1C)C[C@@]1([C@@H](C2)C(=O)CC[C@H]1C)C)O NPC125984 n.a. 54676084 19040 C42H34O26 954.1338312 -7.919 3.22 -0.176 14 16 455.18 9 7 68 2 InChI=1S/C42H34O26/c43-16(10-1-17(44)27(50)18(45)2-10)7-15-36(67-39(60)11-3-19(46)28(51)20(47)4-11)37-24(66-42(15)63)9-64-40(61)13-8-23(65-35-14(38(58)59)6-22(49)30(53)34(35)57)31(54)33(56)26(13)25-12(41(62)68-37)5-21(48)29(52)32(25)55/h1-4,6,8,12,15,24,36-37,42,44-57,63H,5,7,9H2,(H,58,59)/t12-,15-,24-,36-,37-,42?/m1/s1 NDYYYPQYFPZVNE-PZNKHSRWSA-N OC1O[C@@H]2COC(=O)c3cc(Oc4c(cc(c(c4O)O)O)C(=O)O)c(c(c3C3=C(C(=C(C[C@H]3C(=O)O[C@H]2[C@@H]([C@H]1CC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)O)O)O NPC126004 n.a. 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-olate 25202413 28668 C16H12O7 315.0504777 -2.7265 2.45 1.471 2 3 119.28 2 3 23 0 InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3/p-1 IZQSVPBOUDKVDZ-UHFFFAOYSA-M COc1cc(ccc1O)c1oc2cc([O-])cc(c2c(=O)c1O)O NPC126024 n.a. 102425914 UNPD166288 C24H36O4 388.2613596 0.7808 3.66 7.284 4 0 52.6 6 4 28 1 InChI=1S/C24H36O4/c1-16-12-23-11-8-21-22(4,20(23)7-6-19(16)13-23)9-5-10-24(21,14-27-17(2)25)15-28-18(3)26/h19-21H,1,5-15H2,2-4H3/t19-,20+,21+,22+,23-/m1/s1 LJCYZJMRTBBISC-OOYIDZMOSA-N CC(=O)OCC1(CCC[C@@]2([C@@H]1CC[C@@]13[C@H]2CC[C@H](C3)C(=C)C1)C)COC(=O)C NPC126027 n.a. 638233 UNPD1041 C15H24N2O 248.1888634 -2.6426 2.78 1.381 3 0 23.55 0 4 18 0 InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m1/s1 JYIJIIVLEOETIQ-MQYQWHSLSA-N O=C1CCC[C@@H]2N1C[C@H]1C[C@@H]2CN2[C@H]1CCCC2 NPC126040 n.a. 1-(4,6,8-trimethylazulen-1-yl)ethanone 607590 MOL005474 C15H16O 212.1201151 1.6721 3 5.776 1 0 17.07 1 2 16 1 InChI=1S/C15H16O/c1-9-7-10(2)13-5-6-14(12(4)16)15(13)11(3)8-9/h5-8H,1-4H3 JUOAKPCWAPSQLK-UHFFFAOYSA-N Cc1cc(C)c2c(c(c1)C)ccc2C(=O)C NPC12605 n.a. MOL007355 C7H16NO2 146.1181038 1.9 2 0 26.3 4 0 10 0 InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3 BZGDFQMHYCEBPB-UHFFFAOYSA-N CC(=O)OCC[N](C)(C)C NPC126050 n.a. 2,4,6-trimethoxyaniline 84271 UNPD199887 C9H13NO3 183.0895433 -0.9053 2.01 0.434 1 1 53.71 3 1 13 0 InChI=1S/C9H13NO3/c1-11-6-4-7(12-2)9(10)8(5-6)13-3/h4-5H,10H2,1-3H3 FNSAKXLEFPFZOM-UHFFFAOYSA-N COc1cc(OC)c(c(c1)OC)N NPC126052 n.a. ZINC000095912404 C33H28O9 568.1733325 -2.6794 4.1 3.47 2 4 142.75 5 6 42 0 InChI=1S/C33H28O9/c1-40-21-7-3-16(4-8-21)23-12-18-11-19(34)13-24(36)27(18)31(38)28(23)30-32(39)29-25(37)14-20(35)15-26(29)42-33(30)17-5-9-22(41-2)10-6-17/h3-11,13-15,23,28,30,33-37H,12H2,1-2H3/t23-,28-,30+,33+/m1/s1 YUUBATVWRQNEAM-VVJJFGEOSA-N COc1ccc(cc1)[C@H]1Cc2cc(O)cc(c2C(=O)[C@H]1[C@@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O NPC126059 n.a. [(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate 6441254 24303 C21H29NO8 423.1893169 -0.1171 2.78 0.519 9 1 119.44 3 2 30 0 InChI=1S/C21H29NO8/c1-13-11-15(7-10-28-14(2)23)19(25)30-17-6-9-22(4)8-5-16(18(17)24)12-29-20(26)21(13,3)27/h5,7,13,17,27H,6,8-12H2,1-4H3/b15-7+,16-5-/t13-,17-,21-/m1/s1 VSDQPXFTDJVJID-BCPVGGSJSA-N CN1CC[C@H]2OC(=O)/C(=C/COC(=O)C)/C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C NPC12607 n.a. 92170520 UNPD51710 C21H18Cl3NO4 453.0301411 1.5329 2.89 5.353 1 0 40.16 3 5 29 1 InChI=1S/C21H18Cl3NO4/c1-26-15-4-3-12-7-14-13-9-17-16(28-10-29-17)8-11(13)5-6-25(14)20(21(22,23)24)18(12)19(15)27-2/h3-4,7-9,20H,5-6,10H2,1-2H3/t20-/m0/s1 CAGHPRDTHLKFCW-FQEVSTJZSA-N COc1c(OC)ccc2c1[C@H](N1C(=C2)c2cc3OCOc3cc2CC1)C(Cl)(Cl)Cl NPC126102 n.a. [(3S,4aS,6S,6aS,7R,10aR,10bR)-7-hydroxy-7-(hydroxymethyl)-4a,6a,10b-trimethyl-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] (E)-3-phenylprop-2-enoate 50908029 UNPD200858 C29H38O7 498.2617536 -0.0931 3.88 6.036 7 2 102.29 5 5 36 1 InChI=1S/C29H38O7/c1-25-14-15-28(17-24(32)34-19-28)36-26(25,2)16-22(27(3)21(25)10-7-13-29(27,33)18-30)35-23(31)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,21-22,30,33H,7,10,13-19H2,1-3H3/b12-11+/t21-,22+,25-,26+,27+,28+,29+/m1/s1 HAXXAUGQIKCLFE-YOVANRTCSA-N OC[C@@]1(O)CCC[C@H]2[C@@]1(C)[C@@H](OC(=O)/C=C/c1ccccc1)C[C@]1([C@]2(C)CC[C@@]2(O1)COC(=O)C2)C NPC126106 n.a. 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid 101930173 UNPD44707 C30H32O18 682.1745142 -5.1708 2.78 -1.277 14 11 282.59 11 5 48 3 InChI=1S/C30H32O18/c31-9-18-22(37)24(39)26(41)30(47-18)46-17-7-14-15(44-28(17)11-1-3-12(32)4-2-11)5-13(33)6-16(14)45-29-27(42)25(40)23(38)19(48-29)10-43-21(36)8-20(34)35/h1-7,18-19,22-27,29-31,37-42H,8-10H2,(H2-,32,33,34,35)/p+1/t18-,19-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1 XAUWJGQEHRUDEM-IEKHAQANSA-O OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]4O)O)O)cc(cc3[o+]c2c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC12611 n.a. 2-octylphenol 13700 C14H22O 206.1670653 -2.0746 2.89 6.139 0 1 20.23 7 1 15 1 InChI=1S/C14H22O/c1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15/h8-9,11-12,15H,2-7,10H2,1H3 DUIOKRXOKLLURE-UHFFFAOYSA-N CCCCCCCCc1ccccc1O NPC126131 n.a. (E)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]prop-2-enoic acid 11220169 ZINC000070454677 C18H16O4 296.104859 0.2294 3 4.193 2 3 77.76 5 2 22 0 InChI=1S/C18H16O4/c1-2-3-12-4-7-16(19)14(10-12)15-11-13(5-8-17(15)20)6-9-18(21)22/h2,4-11,19-20H,1,3H2,(H,21,22)/b9-6+ SUGCCWKDSPUMMB-RMKNXTFCSA-N C=CCc1ccc(c(c1)c1cc(/C=C/C(=O)O)ccc1O)O NPC126134 n.a. (2R,4S,5R)-2-[[(3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 44256716 32312 C27H30O15 596.1741203 -5.2953 2.78 -1.629 10 11 239.22 6 5 42 1 InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9?,18?,19-,20+,21-,22?,23?,24?,26+,27+/m0/s1 USNPULRDBDVJAO-NXPCSQLISA-O Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)c1ccc(c(c1)O)O NPC126136 n.a. 60200847 UNPD222887 C20H30O8 398.1940679 -0.6989 2.78 0.68 8 4 133.52 0 3 28 0 InChI=1S/C20H30O8/c1-9-11-5-7-19(3,25)16(22)14-12(10(2)18(24)28-14)6-8-20(4,26)15(21)13(11)27-17(9)23/h10-16,21-22,25-26H,1,5-8H2,2-4H3/t10-,11-,12-,13+,14+,15-,16-,19+,20+/m1/s1 GHZVTIKGATYJRL-WZRMTEHQSA-N O=C1O[C@H]2[C@@H]([C@H]1C)CC[C@](C)(O)[C@H](O)[C@@H]1[C@H](CC[C@]([C@@H]2O)(C)O)C(=C)C(=O)O1 NPC126142 n.a. (2R)-2-[(3S,7R,8S,9S,10R,13S,14S,16S,17R)-7-hydroxy-10,13-dimethyl-3,16-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylheptan-4-one 101620741 UNPD33129 C39H64O14 756.4296067 -3.6958 4.21 2.115 14 9 236.06 11 6 53 3 InChI=1S/C39H64O14/c1-17(2)10-20(42)11-18(3)29-25(51-37-35(49)33(47)31(45)27(16-41)53-37)14-23-28-22(7-9-39(23,29)5)38(4)8-6-21(12-19(38)13-24(28)43)50-36-34(48)32(46)30(44)26(15-40)52-36/h13,17-18,21-37,40-41,43-49H,6-12,14-16H2,1-5H3/t18-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+/m1/s1 AJUXWMBUYRRTJS-YFAMFGMBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=C[C@@H]([C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@@H]([C@@H]3[C@@H](CC(=O)CC(C)C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)O)C2)C)[C@@H]([C@H]([C@@H]1O)O)O NPC126146 n.a. 5-[6-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxyoxan-2-yl]-3-methoxybenzene-1,2-diol 101863726 C20H24O7 376.1522031 -3.4602 2.89 1.756 2 5 119.61 5 3 27 0 InChI=1S/C20H24O7/c1-26-19-8-12(7-17(24)20(19)25)18-10-13(21)9-14(27-18)4-2-11-3-5-15(22)16(23)6-11/h3,5-8,13-14,18,21-25H,2,4,9-10H2,1H3 CDLANTQZSUXRAX-UHFFFAOYSA-N COc1cc(cc(c1O)O)C1CC(O)CC(O1)CCc1ccc(c(c1)O)O NPC12618 n.a. 102347841 38574 C19H29NO5 351.204573 -1.7107 2.89 1.682 6 1 76.07 4 4 25 0 InChI=1S/C19H29NO5/c1-12(21)24-16-6-8-18-14-5-3-9-20(18)10-4-7-19(18,23)15(16)11-17(14)25-13(2)22/h14-17,23H,3-11H2,1-2H3/t14-,15+,16+,17-,18+,19+/m1/s1 JKXUXGBVNZSYFC-ATNRFADISA-N CC(=O)O[C@H]1CC[C@]23[C@]4([C@H]1C[C@H]([C@H]3CCCN2CCC4)OC(=O)C)O NPC12619 n.a. (2R,3R)-7-hydroxy-6-methoxy-2,3-dimethyl-3,4-dihydro-2H-naphthalen-1-one 53359575 UNPD202036 C13H16O3 220.1099444 -0.0265 2.56 1.928 1 1 46.53 1 2 16 0 InChI=1S/C13H16O3/c1-7-4-9-5-12(16-3)11(14)6-10(9)13(15)8(7)2/h5-8,14H,4H2,1-3H3/t7-,8-/m1/s1 QRXKBYPNTKDXIG-HTQZYQBOSA-N COc1cc2C[C@@H](C)[C@H](C(=O)c2cc1O)C NPC126191 n.a. (3S,3aS,5aR,6R,9R,9aS,9bS)-6-hydroxy-3,5a-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one 15628134 UNPD122118 C21H34O9 430.2202827 -2.6417 2.78 0.037 9 5 145.91 4 4 30 0 InChI=1S/C21H34O9/c1-9-11-5-6-21(2)13(23)4-3-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h9-18,20,22-26H,3-8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16-,17+,18-,20+,21-/m0/s1 MWWKPIIWLZOHJI-UYJJNELGSA-N OC[C@H]1O[C@@H](OC[C@@H]2CC[C@H]([C@]3([C@H]2[C@H]2OC(=O)[C@H]([C@@H]2CC3)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC126194 n.a. UNPD19250 C35H50O14 694.3200563 -0.2095 3.77 1.071 14 6 214.2 18 4 49 3 InChI=1S/C35H50O14/c1-19(11-14-36)7-5-9-21(3)31(42)44-15-12-20(2)8-6-10-22(4)32(43)46-18-35-25-23(26(38)30(35)49-35)13-16-45-33(25)48-34-29(41)28(40)27(39)24(17-37)47-34/h9-13,16,23-30,33-34,36-41H,5-8,14-15,17-18H2,1-4H3/b19-11-,20-12+,21-9+,22-10+/t23-,24+,25-,26-,27+,28-,29+,30-,33-,34-,35+/m0/s1 VMNHMZPQGFCPAY-LSJKOJEGSA-N OC/C=C(\CC/C=C(/C(=O)OC/C=C(/CC/C=C(/C(=O)OC[C@]12O[C@H]1[C@H]([C@@H]1[C@H]2[C@@H](OC=C1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)\C)\C)\C)/C NPC126200 n.a. (3R,4R,5R)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxycyclohexene-1-carboxylic acid 5281762 ZINC000004098725 C16H16O8 336.0845175 -1.6276 2.34 0.438 6 5 144.52 5 2 24 0 InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/b4-2+/t12-,13-,15-/m1/s1 QMPHZIPNNJOWQI-GDDAOPKQSA-N O=C(O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC126212 n.a. ZINC000253534731 C35H60O6 576.4389896 -0.4469 4.65 10.487 6 4 99.38 9 5 41 1 InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22+,24-,25-,26-,27+,28+,29+,30+,31-,32+,33+,34-,35+/m0/s1 NPJICTMALKLTFW-FYZSWKHYSA-N CC[C@@H](C(C)C)CC[C@@H]([C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC126224 n.a. 3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one 373677 C25H36O4 400.2613596 4.8873 3.77 5.878 4 2 74.6 8 1 29 1 InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3 UNCDMWKTFLUPHZ-UHFFFAOYSA-N CC(=CCC1=C(O)C(C(=O)C(=C1O)C(=O)C(C)C)(CC=C(C)C)CC=C(C)C)C NPC126240 n.a. [(1R,3S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 44630108 2557 C12H20O2 196.1463299 1.3223 2.56 3.474 2 0 26.3 2 2 14 0 InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12?/m1/s1 KGEKLUUHTZCSIP-WFCWDVHWSA-N CC(=O)O[C@H]1C[C@@H]2C(C1(C)CC2)(C)C NPC126243 n.a. 4,5-dimethoxy-2-prop-2-enyl-4-[(E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexa-2,5-dien-1-one 6443896 9210 C23H28O6 400.1885886 1.3217 3.33 2.922 3 0 63.22 9 2 29 0 InChI=1S/C23H28O6/c1-8-9-17-14-23(29-7,21(27-5)13-18(17)24)15(2)10-16-11-19(25-3)22(28-6)20(12-16)26-4/h8,10-14H,1,9H2,2-7H3/b15-10+ LNCSXXRCEFAYFK-XNTDXEJSSA-N COC1(C=C(CC=C)C(=O)C=C1OC)/C(=C/c1cc(OC)c(c(c1)OC)OC)/C NPC126245 n.a. UNPD198673 C12H10O4 218.0579088 0.8308 2.34 2.384 2 0 52.6 2 2 16 0 InChI=1S/C12H10O4/c1-7-10(15-8(2)13)5-3-9-4-6-11(14)16-12(7)9/h3-6H,1-2H3 CXGTZEJDCYHXKR-UHFFFAOYSA-N CC(=O)Oc1ccc2c(c1C)oc(=O)cc2 NPC126250 n.a. (2S)-2-methylbutanenitrile 642159 UNPD26386 C5H9N 83.07349929 0.0928 1.9 1.146 1 0 23.79 1 0 6 0 InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m0/s1 RCEJCSULJQNRQQ-YFKPBYRVSA-N C[C@H](C#N)CC NPC126259 n.a. (4aS,5R,6S,8R,8aS)-5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 9996881 UNPD137723 C20H28O4 332.1987594 0.8061 3.22 4.054 3 2 70.67 4 3 24 0 InChI=1S/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)/t13-,16-,17+,19+,20+/m0/s1 XWKYXEIGWQYOCY-QHCBNBHTSA-N OC(=O)C1=CCC[C@@H]2[C@]1(C)[C@H](O)C[C@@H]([C@@]2(C)CCc1cocc1)C NPC126296 n.a. MOL005831 C31H52 424.4069017 4.3409 4.87 14.463 0 0 0 1 5 31 1 InChI=1S/C31H52/c1-20(2)22-10-13-26-29(22,7)18-19-30(8)24-11-12-25-27(4,5)21(3)14-16-28(25,6)23(24)15-17-31(26,30)9/h15,20-22,24-26H,10-14,16-19H2,1-9H3/t21-,22+,24-,25+,26+,28-,29+,30+,31-/m1/s1 PZXKVMLXLHHEGS-KMCXHZRQSA-N CC([C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC=C2[C@H]1CC[C@@H]1[C@]2(C)CC[C@H](C1(C)C)C)C)C NPC126317 n.a. MOL000402 C39H62O11 706.4292128 -0.8623 4.54 5.056 11 4 161.21 8 7 50 2 InChI=1S/C39H62O11/c1-20(40)47-28-24(44)18-46-32(29(28)48-21(2)41)49-26-11-13-39-19-38(39)15-14-35(7)31(37(9)12-10-27(50-37)34(5,6)45)23(43)17-36(35,8)25(38)16-22(42)30(39)33(26,3)4/h22-32,42-45H,10-19H2,1-9H3/t22-,23-,24+,25+,26-,27-,28-,29+,30+,31-,32-,35+,36-,37+,38-,39+/m0/s1 HAUCZONIQZLEEW-SQCLOWIESA-N CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1OC(=O)C)O)O[C@H]1CC[C@]23[C@@H](C1(C)C)[C@@H](O)C[C@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)C[C@@H]([C@@H]2[C@@]1(C)CC[C@H](O1)C(O)(C)C)O)C NPC126346 n.a. 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,6,7-trihydroxychromen-4-one 5320118 ZINC000014648331 C20H18O7 370.1052529 -0.9238 2.89 3.28 2 5 127.45 3 3 27 0 InChI=1S/C20H18O7/c1-9(2)3-4-10-11(5-6-13(21)17(10)24)20-19(26)18(25)12-7-14(22)15(23)8-16(12)27-20/h3,5-8,21-24,26H,4H2,1-2H3 NACBYUYHTLUWAI-UHFFFAOYSA-N CC(=CCc1c(O)c(O)ccc1c1oc2cc(O)c(cc2c(=O)c1O)O)C NPC126354 n.a. 10792035 ZINC000070454317 25554 C28H38O9 518.2515828 0.672 3.55 3.049 9 0 122.27 8 4 37 0 InChI=1S/C28H38O9/c1-13-18-9-19(34-14(2)29)23-27(8)11-21(36-16(4)31)25(37-17(5)32)26(6,7)22(27)20(35-15(3)30)12-28(23,10-18)24(13)33/h18-23,25H,1,9-12H2,2-8H3/t18-,19+,20+,21+,22-,23+,25+,27-,28+/m1/s1 ACEINLBBVANKBR-YJPIXGPWSA-N CC(=O)O[C@H]1C[C@]2(C)[C@@H](C([C@H]1OC(=O)C)(C)C)[C@@H](OC(=O)C)C[C@]13[C@H]2[C@@H](OC(=O)C)C[C@H](C1)C(=C)C3=O NPC126365 n.a. ZINC000014442542 C20H12N2O2 312.0898776 -0.7946 3.22 4.358 4 0 50.27 1 5 24 0 InChI=1S/C20H12N2O2/c23-11-13-5-3-6-15-16(13)9-18-19-14(10-22(18)20(15)24)8-12-4-1-2-7-17(12)21-19/h1-9,11H,10H2 QPSJLGLIEYKXFK-UHFFFAOYSA-N O=Cc1cccc2c1cc1c3nc4ccccc4cc3Cn1c2=O NPC126367 n.a. (E)-3-(3-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one 8832859 ZINC000007718006 C15H12O3 240.0786442 -0.8233 2.78 3.298 1 2 57.53 3 2 18 0 InChI=1S/C15H12O3/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(17)10-11/h1-10,16-17H/b9-4+ CSCFYIQZNHRESD-RUDMXATFSA-N Oc1ccc(cc1)C(=O)/C=C/c1cccc(c1)O NPC126368 n.a. UNPD108465 C15H26O 222.1983655 0.8355 3 4.639 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h10-11,13,16H,5-9H2,1-4H3/t11-,13-,15+/m0/s1 YAQHBZWQFWXJOL-CORIIIEPSA-N C[C@H]1CCC[C@]2([C@H]1C=C(CC2)C(O)(C)C)C NPC126393 n.a. UNPD193457 C38H42N2O7 638.2992017 4.65 7 0 75.69 4 6 47 0 InChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(43-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)42-3)18-30-36-26(14-16-40(30,2)41)21-35(44-5)37(45-6)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-,40+/m0/s1 OPXQVWKPFYXUQZ-QXPOBEJSSA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(=O)(CC2)C)ccc4OC)cc1)C NPC126395 n.a. 101136463 C20H30O5 350.2093241 -0.3937 3.11 1.805 5 3 90.29 0 4 25 0 InChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7+/t11-,12?,13?,14?,15-,17+,19?,20+/m0/s1 VEFQDSXSELSHMX-HFZONFCBSA-N C[C@H]1C[C@]2(C([C@H]1O)[C@@H](O)C1(CCC3C(/C=C(/C2=O)\C)C3(C)C)CO1)O NPC126396 n.a. 563197 33325 C15H24 204.1878008 0.8722 3.11 7.297 0 0 0 0 2 15 1 InChI=1S/C15H24/c1-12(2)6-5-7-14-11-8-10(13(14,3)4)9-15(11,12)14/h10-11H,5-9H2,1-4H3 VRSGYUIZSVSWIY-UHFFFAOYSA-N CC1(C)CCCC23C41CC(CC24)C3(C)C NPC126424 n.a. UNPD104300 C21H23NO6 385.1525375 -0.6066 3 1.429 3 1 69.62 2 5 28 0 InChI=1S/C21H23NO6/c1-22-7-6-11-8-16(24-2)14(23)9-13(11)19-18(22)12-4-5-15-20(27-10-26-15)17(12)21(25-3)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3/t18-,19+,21+/m1/s1 NRJVOXUCVMTVSZ-DYXWJJEUSA-N CO[C@H]1O[C@H]2c3cc(O)c(cc3CCN([C@@H]2c2c1c1OCOc1cc2)C)OC NPC126427 n.a. 2-(1H-indol-3-yl)acetaldehyde 800 UNPD135387 11024 C10H9NO 159.0684139 -0.578 2.34 2.093 2 1 32.86 2 2 12 0 InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 WHOOUMGHGSPMGR-UHFFFAOYSA-N O=CCc1c[nH]c2c1cccc2 NPC126431 n.a. MOL005543 C48H30O30 1086.08219 -8.5546 3.44 -0.735 12 16 507.78 11 9 78 3 InChI=1S/C48H30O30/c49-8-24(74-48(71)15-6-20(54)32(60)37(65)38(15)73-23-7-14-28-27-13(46(69)78-42(28)34(23)62)5-21(55)33(61)41(27)77-47(14)70)40(76-43(66)10-1-16(50)29(57)17(51)2-10)39-22(56)9-72-44(67)11-3-18(52)30(58)35(63)25(11)26-12(45(68)75-39)4-19(53)31(59)36(26)64/h1-8,22,24,39-40,50-65H,9H2/t22-,24-,39-,40-/m1/s1 IBUZLJOVINHPCM-IMELRQICSA-N O=C[C@H]([C@H]([C@@H]1OC(=O)c2cc(O)c(c(c2c2c(C(=O)OC[C@H]1O)cc(c(c2O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O NPC126446 n.a. UNPD133304 C20H22O7 374.136553 -2.3804 2.89 0.619 3 3 105.45 6 3 27 0 InChI=1S/C20H22O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,20-23H,9-10H2,1-2H3/t13-,14+,20+/m0/s1 RWAKIPFJHIOZAN-LRDNONRASA-N OC[C@@H]1[C@H](OC[C@H]1C(=O)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O NPC126449 n.a. 5321616 20660 C20H27NO2 313.2041791 -1.8716 3.33 1.968 3 2 52.82 0 4 23 0 InChI=1S/C20H27NO2/c1-11-12-8-13-15-19-6-3-5-17(2,10-21-15)14(19)4-7-18(13,16(11)22)20(19,23)9-12/h10,12-16,22-23H,1,3-9H2,2H3/t12?,13?,14?,15?,16-,17+,18?,19?,20+/m1/s1 YYGZDEFJEWISCO-HDTSTAKGSA-N C=C1C2CC3C4([C@@H]1O)[C@](C2)(O)C12C3N=C[C@@](C2CC4)(CCC1)C NPC126452 n.a. 6-methoxy-2-[3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]furo[2,3-h]chromen-4-one 44257582 17696 C24H22O10 470.1212969 -2.9167 3 1.58 6 4 148.05 5 5 34 0 InChI=1S/C24H22O10/c1-30-17-8-14-15(26)9-16(33-22(14)13-5-6-31-23(13)17)11-3-2-4-12(7-11)32-24-21(29)20(28)19(27)18(10-25)34-24/h2-9,18-21,24-25,27-29H,10H2,1H3/t18?,19-,20+,21?,24-/m1/s1 BCMOCRMQUUKQHC-UAYPHJAASA-N OCC1O[C@@H](Oc2cccc(c2)c2cc(=O)c3c(o2)c2ccoc2c(c3)OC)C([C@H]([C@@H]1O)O)O NPC12647 n.a. [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate 21721977 UNPD3805 C30H26O12 578.1424263 -3.3614 3.44 4.22 7 6 192.44 8 5 42 1 InChI=1S/C30H26O12/c31-18-8-7-16(10-19(18)32)22-13-21(34)26-20(33)11-17(12-23(26)41-22)40-30-29(38)28(37)27(36)24(42-30)14-39-25(35)9-6-15-4-2-1-3-5-15/h1-13,24,27-33,36-38H,14H2/b9-6+/t24-,27-,28+,29-,30-/m1/s1 YTLURODYRFUIDY-VIJJZNROSA-N O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC126496 n.a. (2R,3R,4S,5S,6R)-2-[(2E,8E)-10-hydroxydeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 11131140 ZINC000038287131 C16H20O7 324.120903 -0.5279 2.45 -0.124 7 5 119.61 5 1 23 0 InChI=1S/C16H20O7/c17-9-7-5-3-1-2-4-6-8-10-22-16-15(21)14(20)13(19)12(11-18)23-16/h5-8,12-21H,9-11H2/b7-5+,8-6+/t12-,13-,14+,15-,16-/m1/s1 DTDBCOVIELLDPH-YBZJWKORSA-N OC/C=C/C#CC#C/C=C/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC126503 n.a. 11392987 UNPD172059 C20H30O3 318.2194948 -0.3981 3.33 4.245 3 1 54.37 2 4 23 0 InChI=1S/C20H30O3/c1-17(12-21)6-3-7-18(2)14(17)4-8-19-10-16(23)20(11-19,13-22)9-5-15(18)19/h12,14-15,22H,3-11,13H2,1-2H3/t14-,15+,17+,18-,19+,20+/m1/s1 UMVIJKMALQMIIB-MPDWGWIWSA-N OC[C@]12CC[C@@H]3[C@](C1)(CC2=O)CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C=O NPC126509 n.a. 5-methyl-2-propan-2-ylhexan-1-ol 96291 C10H22O 158.1670653 0.9022 2.45 3.871 1 1 20.23 5 0 11 0 InChI=1S/C10H22O/c1-8(2)5-6-10(7-11)9(3)4/h8-11H,5-7H2,1-4H3 SFIQHFBITUEIBP-UHFFFAOYSA-N OCC(C(C)C)CCC(C)C NPC126523 n.a. 4-[(2E)-5-ethoxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one 5317258 7465 C23H26O5 382.1780239 2.6544 3.44 4.047 2 0 57.9 8 3 28 0 InChI=1S/C23H26O5/c1-5-25-17(12-15(2)3)13-16(4)8-10-27-23-18-6-7-22(24)28-21(18)14-20-19(23)9-11-26-20/h6-9,11-12,14,17H,5,10,13H2,1-4H3/b16-8+ HUIKFGYKROOMLM-LZYBPNLTSA-N CCOC(C=C(C)C)C/C(=C/COc1c2ccoc2cc2c1ccc(=O)o2)/C NPC126533 n.a. 2-[(3S,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-5-yl]prop-2-enoic acid 189528 ZINC000005167277 C15H22O4 266.1518092 -0.4826 2.67 1.933 4 2 74.6 3 2 19 0 InChI=1S/C15H22O4/c1-9(13(18)19)11-4-6-14(3)7-5-12(17)15(14,8-11)10(2)16/h11-12,17H,1,4-8H2,2-3H3,(H,18,19)/t11-,12+,14+,15+/m1/s1 QHMVDJGMBDTIEY-DHMWGJHJSA-N C=C([C@@H]1CC[C@@]2([C@@](C1)(C(=O)C)[C@@H](O)CC2)C)C(=O)O NPC126536 n.a. (2S,3R,3aR,7aR)-2-(1,3-benzodioxol-5-yl)-7a-hydroxy-3-methyl-3a-prop-2-enyl-3,4-dihydro-2H-1-benzofuran-7-one 102354850 UNPD191934 C19H20O5 328.1310737 0.2633 3 2.731 3 1 64.99 3 4 24 0 InChI=1S/C19H20O5/c1-3-8-18-9-4-5-16(20)19(18,21)24-17(12(18)2)13-6-7-14-15(10-13)23-11-22-14/h3-7,10,12,17,21H,1,8-9,11H2,2H3/t12-,17-,18+,19-/m0/s1 ZWZOJVXHAOTSDM-RCUQFMMVSA-N C=CC[C@@]12CC=CC(=O)[C@]2(O)O[C@@H]([C@@H]1C)c1ccc2c(c1)OCO2 NPC126548 n.a. [(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutyl] acetate 13939342 UNPD46604 C22H24O7 400.1522031 -1.0935 3.11 3.34 3 1 83.45 9 4 29 0 InChI=1S/C22H24O7/c1-14(24)25-11-18(7-16-3-5-20-22(9-16)29-13-27-20)17(10-23)6-15-2-4-19-21(8-15)28-12-26-19/h2-5,8-9,17-18,23H,6-7,10-13H2,1H3/t17-,18-/m0/s1 ZSECDNBADLTTJC-ROUUACIJSA-N OC[C@@H]([C@@H](Cc1ccc2c(c1)OCO2)COC(=O)C)Cc1ccc2c(c1)OCO2 NPC12655 n.a. methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate 46883088 ZINC000049768002 C28H34O14 594.1948558 -2.7548 3 -0.676 11 5 199.9 12 4 42 2 InChI=1S/C28H34O14/c1-36-17-8-13(9-18(37-2)22(17)31)4-7-20(30)39-12-19-23(32)24(33)25(34)28(41-19)42-27-21-14(10-29)5-6-15(21)16(11-40-27)26(35)38-3/h4-5,7-9,11,15,19,21,23-25,27-29,31-34H,6,10,12H2,1-3H3/b7-4+/t15-,19-,21-,23-,24+,25-,27+,28+/m1/s1 YOFHAHMLGOFXAB-OBCDOPQVSA-N OCC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O NPC126571 n.a. UNPD177211 C7H14O6 194.0790382 -2.6557 1.57 -1.797 6 5 110.38 1 1 13 0 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6+,7+/m1/s1 DSCFFEYYQKSRSV-MAFUWASYSA-N CO[C@@H]1[C@@H](O)[C@H](O)[C@@H]([C@H]([C@@H]1O)O)O NPC126574 n.a. (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 5283643 UNPD188336 C29H48O 412.3705162 2.7442 4.54 10.187 1 1 20.23 5 4 30 1 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20,23-27,30H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 YYLFLRIUDMIWTD-VEVYEIKRSA-N CCC(=C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC126580 n.a. (3S)-3-methylheptane 12263095 C8H18 114.1408506 -0.3724 2.34 4.831 0 0 0 4 0 8 0 InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3/t8-/m0/s1 LAIUFBWHERIJIH-QMMMGPOBSA-N CCCC[C@H](CC)C NPC126582 n.a. UNPD134211 C27H40O3 412.2977451 1.2332 4.1 8.324 3 0 43.37 1 5 30 1 InChI=1S/C27H40O3/c1-7-24(3)12-8-13-25(4)18(24)11-14-26(5)19-10-9-17-16(2)30-23(29)22(17)27(19,6)21(28)15-20(25)26/h16,18-20H,7-15H2,1-6H3/t16-,18+,19+,20+,24-,25-,26-,27+/m0/s1 OTZAFYKTECUBAV-CHELDCNLSA-N CC[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@@H]2CC(=O)[C@]2([C@@H]1CCC1=C2C(=O)O[C@H]1C)C)C)C NPC126586 n.a. 21581581 UNPD118465 21539 C37H44O8 616.3036184 -0.2821 4.65 6.107 7 2 115.43 7 7 45 1 InChI=1S/C37H44O8/c1-21(38)44-28-17-26-36(4,25-13-12-24(35(25,28)3)23-15-16-42-19-23)33(41)31-32-34(2,20-43-31)27(39)18-29(37(26,32)5)45-30(40)14-11-22-9-7-6-8-10-22/h6-11,13-16,19,24,26-29,31-33,39,41H,12,17-18,20H2,1-5H3/b14-11+/t24-,26-,27+,28-,29-,31+,32-,33+,34+,35-,36-,37-/m0/s1 RTIJWSVGYWRMRS-GEBDEUFFSA-N O=C(O[C@H]1C[C@@H](O)[C@@]2([C@H]3[C@@]1(C)[C@H]1C[C@H](OC(=O)C)[C@@]4(C(=CC[C@H]4c4ccoc4)[C@@]1([C@@H]([C@@H]3OC2)O)C)C)C)/C=C/c1ccccc1 NPC126596 n.a. (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-9,10-dihydroxy-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 12134775 UNPD77758 C28H42O4 442.3083098 0.6042 4.1 6.231 4 3 77.76 1 5 32 1 InChI=1S/C28H42O4/c1-17-8-13-28(23(30)31)15-14-25(3)18(19(28)16-17)6-7-20-24(2)11-10-22(29)27(5,32)21(24)9-12-26(20,25)4/h6,19-22,29,32H,1,7-16H2,2-5H3,(H,30,31)/t19-,20+,21+,22-,24+,25+,26+,27+,28-/m0/s1 VIDISXWZNJLDBI-IDEZQVRVSA-N C=C1CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@]1(C)O)O)C(=O)O NPC126615 n.a. [9-[(Z)-but-2-enyl]-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] acetate 5320690 17747 C20H22O5 342.1467238 1.242 3.11 4.426 3 0 61.83 4 3 25 0 InChI=1S/C20H22O5/c1-5-6-7-14-19(23-12(2)21)17-15(25-20(14,3)4)10-8-13-9-11-16(22)24-18(13)17/h5-6,8-11,14,19H,7H2,1-4H3/b6-5- LTSBAPIBOQOBOR-WAYWQWQTSA-N C/C=C\CC1C(OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1 NPC126630 n.a. (4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 25728252 ZINC000013152626 C30H48O3 456.3603454 2.1298 4.43 9.052 3 2 57.53 1 5 33 1 InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22-,23-,27-,28+,29+,30-/m0/s1 MIJYXULNPSFWEK-NMOPRTRMSA-N O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C NPC12664 n.a. (1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-4-ene 78249 ZINC000060194474 C10H16 136.1252005 1.9812 2.56 4.177 0 0 0 0 2 10 0 InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3/t8-,9+/m1/s1 IBVJWOMJGCHRRW-BDAKNGLRSA-N CC1=C[C@H]2[C@@H](CC1)C2(C)C NPC126675 n.a. (4aS,8aS)-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one 10402561 ZINC000015168066 9559 C20H28O2 300.2089301 1.3526 3.44 5.07 1 0 30.21 3 3 22 1 InChI=1S/C20H28O2/c1-14-16(7-6-15-8-11-22-13-15)20(4)10-5-9-19(2,3)18(20)12-17(14)21/h8,11,13,18H,5-7,9-10,12H2,1-4H3/t18-,20+/m0/s1 DGCSFZBBNZMTAQ-AZUAARDMSA-N O=C1C[C@H]2C(C)(C)CCC[C@@]2(C(=C1C)CCc1cocc1)C NPC12669 n.a. 2-(2-hydroxypropan-2-yl)-9-methyl-2,3-dihydrofuro[2,3-b]quinolin-4-one 11219133 11603 C15H17NO3 259.1208434 0.1249 2.67 3.145 4 1 49.77 1 3 19 0 InChI=1S/C15H17NO3/c1-15(2,18)12-8-10-13(17)9-6-4-5-7-11(9)16(3)14(10)19-12/h4-7,12,18H,8H2,1-3H3 VLHROMVHVKMNLA-UHFFFAOYSA-N Cn1c2OC(Cc2c(=O)c2c1cccc2)C(O)(C)C NPC126702 n.a. 45358148 C42H68O13 780.4659922 -2.3562 4.65 3.954 13 8 207.99 6 8 55 2 InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22+,23-,24?,25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35+,37+,38+,39-,40+,41-,42?/m1/s1 KYWSCMDFVARMPN-VEIYWVLQSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2(C3C=CC34[C@@]2(C)C[C@@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@H]([C@@H]([C@H]1O)O)O NPC126708 n.a. 71768077 UNPD141465 C32H38N2O5 530.2780723 -0.7263 4.21 4.052 7 4 122.98 2 5 39 0 InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25-26,28,30,33,35,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,26-,28-,30+,32+/m0/s1 UFMHUKPYQLJSOB-ILEFKYORSA-N C[C@H]1C/C=C/[C@H]2[C@H](O)C(=C)[C@H]([C@@H]3[C@]2(C(=N[C@H]3Cc2c[nH]c3c2cccc3)O)C(=O)CC[C@@H](C(=O)/C(=C/1)/C)O)C NPC126714 n.a. UNPD192635 C35H42O16 718.2472853 -3.0137 3.55 1.646 12 7 240.36 11 5 51 3 InChI=1S/C35H42O16/c1-14(2)6-11-19-20(38)12-21(39)23-26(42)32(29(49-30(19)23)17-7-9-18(45-5)10-8-17)50-35-33(31(47-16(4)37)24(40)15(3)46-35)51-34-28(44)27(43)25(41)22(13-36)48-34/h6-10,12,15,22,24-25,27-28,31,33-36,38-41,43-44H,11,13H2,1-5H3/t15-,22+,24-,25+,27-,28+,31+,33+,34-,35+/m0/s1 QGVUYZAEBBWPRU-JAXOGOFFSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2OC(=O)C)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3CC=C(C)C)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC126717 n.a. (3Z)-4-hydroxy-5-methylidene-3-tetradecylideneoxolan-2-one 10448019 11564 C19H32O3 308.2351449 -2.93 3.22 6.94 3 1 46.53 12 1 22 2 InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18(20)16(2)22-19(17)21/h15,18,20H,2-14H2,1H3/b17-15- FCLYKYQBTSMTJB-ICFOKQHNSA-N CCCCCCCCCCCCC/C=C/1\C(=O)OC(=C)C1O NPC126722 n.a. MOL000505 C27H34O8 486.225368 -0.1198 3.55 2.967 5 0 89.52 5 5 35 0 InChI=1S/C27H34O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(28)22(30-5)25(31-6)27(16)11-32-24-20(27)17(21)10-19-23(24)34-12-33-19/h7,10,14-16,21-22,25H,8-9,11-12H2,1-6H3/b13-7+/t14-,15-,16+,21+,22-,25+,27+/m0/s1 RORPCOKXTNGOLM-YQDUDOMBSA-N CO[C@@H]1[C@@H](OC)C(=O)C[C@@H]2[C@]31COc1c3c(cc3c1OCO3)[C@@H]([C@H]([C@H](C2)C)C)OC(=O)/C(=C/C)/C NPC12673 n.a. 5315330 22717 C22H32O6 392.2198887 -1.0089 3.22 0.829 6 3 104.06 2 4 28 0 InChI=1S/C22H32O6/c1-10-12-8-22(19(10)27)9-13(24)17-20(3,4)14(25)6-7-21(17,5)18(22)16(15(12)26)28-11(2)23/h12-18,24-26H,1,6-9H2,2-5H3/t12-,13+,14+,15-,16-,17-,18+,21?,22+/m1/s1 LQXDPFOVHUBZHG-XLFAGTIMSA-N CC(=O)O[C@@H]1[C@H](O)[C@@H]2C[C@]3([C@@H]1C1(C)CC[C@@H](C([C@H]1[C@H](C3)O)(C)C)O)C(=O)C2=C NPC126733 n.a. (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 101920410 ZINC000255219109 17932 C46H74O16 882.4976863 -2.6802 4.76 4.498 16 9 254.52 8 8 62 2 InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)31(51)25(48)19-57-37)34(54)38(59-22)62-36-32(52)26(49)20-58-39(36)60-29-11-12-42(4)27(43(29,5)21-47)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35+,36+,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1 IAGSHEHQJJTLLR-YJDNEIJNSA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@H]([C@H]([C@H]1O)O)O)O)O)O NPC126737 n.a. UNPD220534 C26H22O9 478.1263823 -1.4604 3.33 3.145 3 1 109.75 6 5 35 0 InChI=1S/C26H22O9/c1-13(27)32-12-21-23(14-8-15(28)10-16(9-14)30-2)35-25-20(31-3)11-18-22(29)17-6-4-5-7-19(17)33-24(18)26(25)34-21/h4-11,21,23,28H,12H2,1-3H3/t21-,23-/m1/s1 SJURZXHCGJQOET-FYYLOGMGSA-N COc1cc(O)cc(c1)[C@H]1Oc2c(OC)cc3c(c2O[C@@H]1COC(=O)C)oc1c(c3=O)cccc1 NPC126741 n.a. (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 10133609 ZINC000012153723 30959 C17H20O9 368.1107322 -1.7877 2.34 -0.357 7 5 153.75 6 2 26 0 InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15+,17-/m1/s1 RAGZUCNPTLULOL-KQJPBSFVSA-N COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C[C@H]([C@@H]2O)O)C(=O)O)ccc1O NPC126746 n.a. ZINC000095909802 C22H24O9 432.1420323 -2.8475 2.89 1.966 5 4 142.75 8 3 31 0 InChI=1S/C22H24O9/c1-11(23)29-9-15-16(10-30-12(2)24)22(14-4-6-18(26)20(28)8-14)31-21(15)13-3-5-17(25)19(27)7-13/h3-8,15-16,21-22,25-28H,9-10H2,1-2H3/t15-,16+,21+,22- CLHSJKAIBATYFJ-WGKKAQPQSA-N CC(=O)OC[C@@H]1[C@H](O[C@H]([C@@H]1COC(=O)C)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O NPC126750 n.a. heptadec-9-enoic acid 3014063 UNPD213975 C17H32O2 268.2402303 -2.0547 3.11 7.623 2 1 37.3 14 0 19 2 InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19) QSBYPNXLFMSGKH-UHFFFAOYSA-N CCCCCCCC=CCCCCCCCC(=O)O NPC12676 n.a. 3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one 11537710 UNPD109601 C20H20O6 356.1259884 0.4353 3 2.159 1 2 85.22 4 3 26 0 InChI=1S/C20H20O6/c1-10(2)8-9-11-14-16(22)15-12(21)6-5-7-13(15)26-19(14)20(25-4)17(23)18(11)24-3/h5-8,21,23H,9H2,1-4H3 AIBPYVNEBSHOCZ-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1CC=C(C)C)c(=O)c1c(o2)cccc1O NPC126765 n.a. 24813210 UNPD61091 C15H23NO5 297.1576228 -1.567 2.45 -0.905 6 2 79.23 2 3 21 0 InChI=1S/C15H23NO5/c1-4-16-13(19)11-9-8-21-15(20-3,12(9)18)10(17)6-5-7-14(11,16)2/h10,12,17-18H,4-8H2,1-3H3/b11-9-/t10-,12-,14+,15-/m0/s1 RQRYYNCRMSFECR-VKKPVAOGSA-N CCN1C(=O)/C/2=C/3\CO[C@]([C@H]3O)([C@H](CCC[C@@]12C)O)OC NPC12678 n.a. (3E)-3-methylhexa-1,3,5-triene 5367380 C7H10 94.07825032 2.3292 2.23 3.042 0 0 0 2 0 7 0 InChI=1S/C7H10/c1-4-6-7(3)5-2/h4-6H,1-2H2,3H3/b7-6+ NEVFABBVOIJXHE-VOTSOKGWSA-N C=C/C=C(/C=C)\C NPC126782 n.a. UNPD115812 C27H30O14 578.1635556 -4.8783 2.89 -0.375 10 8 225.06 6 5 41 1 InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1 RPMNUQRUHXIGHK-FLPYCHHVSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O NPC126790 n.a. 4-[[(3aR,9bS)-7-hydroxy-2,2-dimethyl-4,9b-dihydro-[1,3]dioxolo[4,5-c]chromen-3a-yl]methyl]benzene-1,2-diol 13846643 ZINC000034165775 C19H20O6 344.1259884 -1.7231 2.89 2.496 2 3 88.38 2 4 25 0 InChI=1S/C19H20O6/c1-18(2)24-17-13-5-4-12(20)8-16(13)23-10-19(17,25-18)9-11-3-6-14(21)15(22)7-11/h3-8,17,20-22H,9-10H2,1-2H3/t17-,19+/m0/s1 RLPKXRROWWXWLU-PKOBYXMFSA-N Oc1ccc2c(c1)OC[C@@]1([C@H]2OC(O1)(C)C)Cc1ccc(c(c1)O)O NPC126791 n.a. (4R)-3,5,5-trimethyl-4-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one 14135395 ZINC000031155678 2835 C19H32O7 372.2148034 -0.8769 2.78 1.211 7 4 116.45 6 2 26 0 InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m1/s1 NYLNHNDMNOPWAZ-ZLEFDVGRSA-N OC[C@H]1O[C@@H](O[C@@H](CC[C@H]2C(=CC(=O)CC2(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC126792 n.a. (8aS)-3,8a-dimethyl-5-methylidene-4a,6,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2-one 5319039 12869 C15H18O2 230.1306798 2.4029 2.89 2.83 2 0 26.3 0 3 17 0 InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4,6,12-13H,1,5,7-8H2,2-3H3/t12?,13?,15-/m1/s1 JQICWKRTHOPTEO-SSDMNJCBSA-N C=C1CC=C[C@]2(C1CC1=C(C)C(=O)OC1C2)C NPC126797 n.a. UNPD152559 C29H38O13 594.2312413 -3.4642 3.22 0.207 7 4 163.99 10 5 42 0 InChI=1S/C29H38O13/c1-34-17-6-13(7-18(35-2)27(17)38-5)25-15-11-40-26(16(15)12-39-25)14-8-19(36-3)28(20(9-14)37-4)42-29-24(33)23(32)22(31)21(10-30)41-29/h6-9,15-16,21-26,29-33H,10-12H2,1-5H3/t15-,16-,21+,22+,23-,24+,25+,26+,29+/m0/s1 WPFUJZSUCOTGBP-OGCDIQTHSA-N OC[C@H]1O[C@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC126803 n.a. (3S,8S,9S,10R,13R,14S,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 1738061 UNPD10955 C29H50O 414.3861662 1.3 4.54 11.595 1 1 20.23 6 4 30 1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21+,23+,24+,25+,26+,27+,28+,29-/m1/s1 KZJWDPNRJALLNS-PYYRWUFESA-N CC[C@H](C(C)C)CC[C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC126809 n.a. UNPD225694 C29H36O15 624.2054205 -4.2978 3 -0.202 11 9 245.29 11 4 44 3 InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/t13-,20+,22-,23+,24+,25+,26-,27+,28+,29-/m0/s1 FBSKJMQYURKNSU-MQWQWCHISA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1OC(=O)C=Cc1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC12681 n.a. [(3S)-3-acetyloxybutyl] acetate 6994406 MOL010695 C8H14O4 174.0892089 -0.4379 1.9 1.09 4 0 52.6 6 0 12 0 InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3/t6-/m0/s1 MPAGVACEWQNVQO-LURJTMIESA-N CC(=O)OCC[C@@H](OC(=O)C)C NPC126813 n.a. 5319122 13184 C16H25NO2 263.188529 -1.4801 2.89 1.327 3 1 40.54 0 4 19 0 InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)13-4-2-6-17-7-3-5-16(12,19)15(13,17)10-11/h11-13,19H,2-10H2,1H3/t11?,12?,13?,15?,16-/m0/s1 DBMXKPOCXQNWOQ-DTLJHZKMSA-N CC1CC2CC(=O)C3C4(C1)[C@]2(O)CCCN4CCC3 NPC126817 n.a. 5318177 9934 C15H20O7 312.120903 -2.1245 2.34 -1.67 7 3 112.05 1 5 22 0 InChI=1S/C15H20O7/c1-12(2,18)5-6-11(17)21-7(5)8(16)13(3)14(4-20-14)9-10(22-9)15(6,13)19/h5-10,16,18-19H,4H2,1-3H3 IZLYIEOSKVYJIP-UHFFFAOYSA-N O=C1OC2C(C1C1(O)C3OC3C3(C1(C2O)C)CO3)C(O)(C)C NPC126819 n.a. 6-methyl-7-(3-oxobutyl)-3-propan-2-ylidenebicyclo[4.1.0]heptan-4-one 14632994 C15H22O2 234.1619799 1.6929 2.89 2.368 2 0 34.14 3 2 17 0 InChI=1S/C15H22O2/c1-9(2)11-7-13-12(6-5-10(3)16)15(13,4)8-14(11)17/h12-13H,5-8H2,1-4H3 HUZJLWLCLJEXEL-UHFFFAOYSA-N CC(=O)CCC1C2C1(C)CC(=O)C(=C(C)C)C2 NPC126825 n.a. 5-(3-methylbut-2-enoxy)-6-prop-2-enyl-1,3-benzodioxole 16729375 UNPD35622 C15H18O3 246.1255944 2.1397 2.78 3.476 0 0 27.69 5 2 18 0 InChI=1S/C15H18O3/c1-4-5-12-8-14-15(18-10-17-14)9-13(12)16-7-6-11(2)3/h4,6,8-9H,1,5,7,10H2,2-3H3 ZVLUSCHAEWICMZ-UHFFFAOYSA-N C=CCc1cc2OCOc2cc1OCC=C(C)C NPC126852 n.a. (5Z)-2-methyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]hepta-2,5-dien-4-one 12299867 UNPD54047 C15H22O 218.1670653 2.9817 3 3.779 1 0 17.07 3 1 16 0 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10-/t14-/m0/s1 OJEFBZMKKJTKKK-ZVHGMHCTSA-N CC(=CC(=O)/C=C(\[C@@H]1CCC(=CC1)C)/C)C NPC126853 n.a. (E)-4-(2,2,6-trimethylcyclohexyl)but-3-en-2-one 6431122 23950 C13H22O 194.1670653 1.0539 2.78 4.955 1 0 17.07 2 1 14 0 InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,10,12H,5-6,9H2,1-4H3/b8-7+ YJRODKCOICMRBO-BQYQJAHWSA-N CC(=O)/C=C/C1C(C)CCCC1(C)C NPC126870 n.a. (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 15571096 ZINC000038497450 C27H46O2 402.3497807 0.9817 4.21 8.699 2 2 40.46 5 4 29 1 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20-,21+,22-,23-,24+,25-,26-,27+/m0/s1 OYXZMSRRJOYLLO-JNYJZVOVSA-N CC(CCC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C NPC126874 n.a. (3S,4aR,6aR,6aR,6bR,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol 12305110 ZINC000033650200 C30H50O 426.3861662 3.1625 4.65 11.751 1 1 20.23 0 5 31 1 InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 NGFFRJBGMSPDMS-ZJJHUPNDSA-N CC1=CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC126878 n.a. UNPD220770 C15H20O4 264.1361591 2.0297 2.67 1.721 4 1 63.6 5 1 19 0 InChI=1S/C15H20O4/c1-5-11(8-16)14(18)19-13-6-12(9-17)15(3,4)7-10(13)2/h5-7,9,13,16H,8H2,1-4H3/t13-/m1/s1 SLBKZWFCXYMLKC-CYBMUJFWSA-N CC=C(C(=O)O[C@@H]1C=C(C=O)C(C=C1C)(C)C)CO NPC126880 n.a. 5-methyl-2,7-diphenyl-5,5a,8a,8b-tetrahydro-3aH-di[1,3,2]dioxaborolo[3,4-a:4',3'-d]pyran 589742 C18H18B2O5 336.1340345 -0.7886 2.67 5.105 5 0 46.15 2 5 25 1 InChI=1S/C18H18B2O5/c1-12-15-16(23-19(22-15)13-8-4-2-5-9-13)17-18(21-12)25-20(24-17)14-10-6-3-7-11-14/h2-12,15-18H,1H3 VTOWUOQFKDTRKI-UHFFFAOYSA-N CC1OC2OB(OC2C2C1OB(O2)c1ccccc1)c1ccccc1 NPC126884 n.a. [(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] acetate 40457819 C17H28O2 264.2089301 3.1293 3.11 4.825 2 0 26.3 6 1 19 0 InChI=1S/C17H28O2/c1-13(2)7-6-12-17(5,19-15(4)18)16-10-8-14(3)9-11-16/h7-8,16H,6,9-12H2,1-5H3/t16-,17-/m0/s1 RQYNNIWGGJJGDH-IRXDYDNUSA-N CC(=O)O[C@]([C@@H]1CCC(=CC1)C)(CCC=C(C)C)C NPC126888 n.a. 6552024 ZINC000057988891 30983 C15H24 204.1878008 2.4838 3.11 6.597 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1 IRAQOCYXUMOFCW-GUIRCDHDSA-N CC1=CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C NPC12690 n.a. [(2R,3R,4R,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate 10498169 ZINC000038962691 26094 C17H20O8 352.1158176 -1.3643 2.45 1.165 7 3 122.52 6 2 25 0 InChI=1S/C17H20O8/c1-9-14(21)15(24-10(2)18)16(17(22)23-9)25-13(20)8-5-11-3-6-12(19)7-4-11/h3-9,14-17,19,21-22H,1-2H3/b8-5+/t9-,14-,15+,16+,17+/m0/s1 OKXFATZWVGIXEE-SBQXOHPDSA-N CC(=O)O[C@H]1[C@@H](OC(=O)/C=C/c2ccc(cc2)O)[C@H](O)O[C@H]([C@@H]1O)C NPC126918 n.a. 11968931 2031 C51H82O23 1062.524689 -6.6496 4.54 0.115 23 13 355.29 12 10 74 3 InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,74-51)19-65-44-38(61)36(59)33(56)28(16-52)68-44)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)67-47-43(72-46-40(63)37(60)34(57)29(17-53)69-46)41(64)42(30(18-54)70-47)71-45-39(62)35(58)32(55)21(2)66-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23?,24+,25-,26-,27-,28+,29+,30+,31-,32+,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44+,45-,46-,47+,48-,49-,50-,51-/m0/s1 AAJHVVLGKCKBSH-HSZGLWAXSA-N OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@](O3)(C)CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC126940 n.a. 11267184 ZINC000085665858 C20H32O3 320.2351449 1.7391 3.33 3.592 3 1 38.69 2 2 23 0 InChI=1S/C20H32O3/c1-14(2)19-10-11-20(23-22-19)15(12-19)6-7-16-17(3,13-21)8-5-9-18(16,20)4/h12,14,16,21H,5-11,13H2,1-4H3/t16-,17-,18-,19-,20+/m0/s1 NVECILAMICWAEO-VYJAJWGXSA-N OC[C@]1(C)CCC[C@]2([C@H]1CCC1=C[C@@]3(CC[C@]21OO3)C(C)C)C NPC126958 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 101615131 UNPD194955 C37H60O10 664.4186481 -0.6739 4.43 4.75 10 6 166.14 5 6 47 1 InChI=1S/C37H60O10/c1-19-11-14-37(31(43)47-30-27(41)26(40)25(39)22(46-30)18-45-8)16-15-34(5)20(28(37)36(19,7)44)9-10-24-33(4)17-21(38)29(42)32(2,3)23(33)12-13-35(24,34)6/h9,19,21-30,38-42,44H,10-18H2,1-8H3/t19-,21-,22-,23+,24-,25-,26+,27-,28-,29+,30+,33+,34-,35-,36-,37+/m1/s1 DHWHIUKSBPWEHK-QPBLYYNVSA-N COC[C@H]1O[C@@H](OC(=O)[C@@]23CC[C@H]([C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H](C2(C)C)O)O)(C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC126968 n.a. UNPD174141 C21H20O12 464.0954761 -4.5481 2.45 0.273 7 8 206.6 4 4 33 1 InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-12-5-8(23)4-11-14(12)16(27)18(29)20(31-11)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m0/s1 QJTYCCFDQWFJHU-YGXKTJSJSA-N OC[C@@H]1O[C@H](Oc2cc(O)cc3c2c(=O)c(c(o3)c2ccc(c(c2)O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC126998 n.a. UNPD181607 C4H8OS2 136.0016569 0.558 1.57 0.208 1 0 61.58 2 0 7 0 InChI=1S/C4H8OS2/c1-3-4-6-7(2)5/h3-4H,1-2H3/b4-3-/t7-/m0/s1 FCQZRAVPZFRUNA-AVALRIAPSA-N C/C=C\S[S@](=O)C NPC127007 n.a. (4R)-3,5,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one 11060349 UNPD2926 7287 C25H40O11 516.2570621 -1.4942 3 0.237 11 6 175.37 7 3 36 2 InChI=1S/C25H40O11/c1-11-8-14(26)9-25(4,5)15(11)7-6-12(2)34-24-22(32)20(30)18(28)16(36-24)10-33-23-21(31)19(29)17(27)13(3)35-23/h6-8,12-13,15-24,27-32H,9-10H2,1-5H3/b7-6+/t12-,13+,15+,16-,17+,18-,19-,20+,21-,22-,23-,24-/m1/s1 AFWVBXLXFDAISA-GPRPIQDKSA-N C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)/C=C/[C@H]1C(=CC(=O)CC1(C)C)C NPC127016 n.a. 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 100998068 UNPD36397 C22H22O12 478.1111261 -4.4836 2.56 0.165 7 7 195.6 5 4 34 1 InChI=1S/C22H22O12/c1-31-21-17(28)15-12(26)5-9(32-22-19(30)18(29)16(27)14(7-23)34-22)6-13(15)33-20(21)8-2-3-10(24)11(25)4-8/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22-/m1/s1 LKXBGSZMRNJAST-LDZBLPKXSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O NPC127020 n.a. UNPD159898 C31H38O11 586.241412 0.5477 3.66 0.069 11 3 165.89 5 6 42 1 InChI=1S/C31H38O11/c1-7-14(2)24(36)41-23-20-21-27(3,13-39-20)9-8-17(33)29(21,5)22-26(38)42-31(30(22,23)6)18(34)11-16(28(31,4)12-32)15-10-19(35)40-25(15)37/h7-10,12,16,18-23,26,34-35,38H,11,13H2,1-6H3/b14-7+/t16-,18-,19-,20+,21-,22-,23+,26-,27-,28-,29-,30-,31+/m0/s1 PNCLYQNEJBMPJC-QZOMQFMOSA-N C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@H]2[C@]1(C)[C@@]1(O[C@@H]2O)[C@@H](O)C[C@H]([C@]1(C)C=O)C1=C[C@H](OC1=O)O)(C)C(=O)C=C3)C)\C NPC127042 n.a. UNPD62579 C27H44O6 464.3137891 -0.7531 3.77 4.523 6 5 118.22 5 4 33 0 InChI=1S/C27H44O6/c1-15(11-23(31)32)5-6-16(2)20-13-21(29)24-18-12-22(30)27(33)14-17(28)7-10-26(27,4)19(18)8-9-25(20,24)3/h5-6,15-22,24,28-30,33H,7-14H2,1-4H3,(H,31,32)/b6-5+/t15-,16-,17+,18-,19+,20-,21+,22-,24+,25-,26-,27+/m1/s1 BCOCYZFBZDJHOV-MDDGVCOVSA-N O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@@H]1[C@@H](O)C[C@@H]2[C@@H](/C=C/[C@H](CC(=O)O)C)C)C)C NPC127045 n.a. (2S,3S,4S)-4-[(2Z,4Z,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 6442551 ZINC000013515297 11387 C15H21NO6 311.1368874 -0.1859 2.34 -0.002 7 4 123.93 7 1 22 0 InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3-,8-4-/t9-,10+,11-,13+/m1/s1 VZFRNCSOCOPNDB-PQKHEMERSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)/C(=C\C=C/[C@H](C(=O)O)C)/C NPC12708 n.a. 10033610 UNPD17958 27649 C45H67N9O9 877.5061747 -4.23 4.43 4.348 18 6 256.47 7 5 63 2 InChI=1S/C45H67N9O9/c1-7-28(6)38-44(62)49-31(23-29-14-9-8-10-15-29)40(58)47-25-36(56)53-20-13-18-34(53)45(63)54-21-12-17-33(54)41(59)48-30(22-26(2)3)39(57)46-24-35(55)52-19-11-16-32(52)42(60)50-37(27(4)5)43(61)51-38/h8-10,14-15,26-28,30-34,37-38H,7,11-13,16-25H2,1-6H3,(H,46,57)(H,47,58)(H,48,59)(H,49,62)(H,50,60)(H,51,61)/t28-,30-,31-,32-,33-,34-,37-,38-/m0/s1 VDBGJJJPTIZFHD-NRZGWQFVSA-N CC[C@@H]([C@@H]1N=C(O)[C@@H](N=C(O)[C@@H]2CCCN2C(=O)CN=C(O)[C@H](CC(C)C)N=C([C@H]2N(C(=O)[C@H]3N(C(=O)CN=C([C@@H](N=C1O)Cc1ccccc1)O)CCC3)CCC2)O)C(C)C)C NPC127113 n.a. UNPD38424 C29H26Br6N4O11 1079.66983 0.324 2.34 1.839 10 6 229.16 11 5 50 2 InChI=1S/C29H26Br6N4O11/c30-13-1-10(18(41)8-37-26(46)12-7-38-50-29(12)4-16(33)22(43)20(35)25(29)45)2-14(31)23(13)48-9-11(40)6-36-27(47)17-5-28(49-39-17)3-15(32)21(42)19(34)24(28)44/h1-4,7,11-12,18-20,24-25,40-41,44-45H,5-6,8-9H2,(H,36,47)(H,37,46)/t11-,12-,18+,19-,20-,24+,25+,28-,29-/m1/s1 JGGJQFOWZXXRKT-WVTAVEGASA-N O[C@@H](COc1c(Br)cc(cc1Br)[C@H](CN=C([C@H]1C=NO[C@@]21C=C(Br)C(=O)[C@H]([C@@H]2O)Br)O)O)CNC(=O)C1=NO[C@@]2(C1)C=C(Br)C(=O)[C@H]([C@@H]2O)Br NPC127114 n.a. 11084199 C12H18 162.1408506 1.2948 2.78 5.264 0 0 0 0 3 12 1 InChI=1S/C12H18/c1-11-6-3-7-12(11,2)10-5-4-9(11)8-10/h3,6,9-10H,4-5,7-8H2,1-2H3/t9-,10+,11+,12-/m0/s1 HKLBEHRJWPWLOB-QCNOEVLYSA-N C[C@]12CC=C[C@]2(C)[C@@H]2C[C@H]1CC2 NPC127122 n.a. nonadecane 12401 ZINC000008398603 23919 C19H40 268.3130013 -4.7934 3.55 11.151 0 0 0 16 0 19 2 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 LQERIDTXQFOHKA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC NPC127129 n.a. 6432514 28170 C15H24 204.1878008 1.3908 3.11 6.544 0 0 0 1 3 15 1 InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12?,13?,14?,15-/m0/s1 YIRAHEODBQONHI-CQYKSGMSSA-N CC([C@@H]1CC[C@@]2(C1C1C(=C)CCC21)C)C NPC127137 n.a. [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,5,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-4-yl] benzoate 5315570 UNPD54877 337 C33H42O10 598.2777975 0.1844 3.99 3.939 10 2 145.66 10 4 43 0 InChI=1S/C33H42O10/c1-17-23-15-33(31(6,7)39)16-25(40-19(3)34)18(2)27(33)28(43-30(38)22-12-10-9-11-13-22)29(42-21(5)36)32(23,8)26(14-24(17)37)41-20(4)35/h9-13,23-26,28-29,37,39H,1,14-16H2,2-8H3/t23-,24+,25+,26+,28-,29+,32+,33+/m1/s1 SEBLWMWBTMFYAH-USPMZCCWSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1([C@H](C2)C(=C)[C@@H](O)C[C@@H]1OC(=O)C)C)OC(=O)C)C(O)(C)C NPC127143 n.a. 101601460 C20H15NO6 365.0899372 -1.5263 2.89 1.302 1 2 78.41 1 6 27 0 InChI=1S/C20H15NO6/c1-23-20-15-9(5-14-19(20)27-8-25-14)4-12(22)16-10-2-3-13-18(26-7-24-13)11(10)6-21-17(15)16/h2-5,21-22H,6-8H2,1H3 YRNZUSFZAMIXBD-UHFFFAOYSA-N COc1c2OCOc2cc2c1c1NCc3c(c1c(c2)O)ccc1c3OCO1 NPC127157 n.a. 10328048 C40H60N8O10 812.4432401 -3.3782 3.88 3.669 18 8 276.62 8 4 58 2 InChI=1S/C40H60N8O10/c1-22(2)17-26-34(52)41-20-32(51)46-33(24(5)50)38(56)44-28(18-23(3)4)39(57)47-15-9-14-31(47)37(55)45-29(21-49)40(58)48-16-10-13-30(48)36(54)43-27(35(53)42-26)19-25-11-7-6-8-12-25/h6-8,11-12,22-24,26-31,33,49-50H,9-10,13-21H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,56)(H,45,55)(H,46,51)/t24-,26+,27+,28+,29+,30+,31+,33+/m1/s1 DWLMDVRFGKXJCT-ULXAVAOSSA-N OC[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)[C@@H](N=C(O)CN=C([C@@H](N=C([C@@H](N=C([C@H]2N(C1=O)CCC2)O)Cc1ccccc1)O)CC(C)C)O)[C@H](O)C NPC127162 n.a. ethyl 3,3,3-trideuterio-2-oxopropanoate 12247697 C5H8O3 116.0473441 0.0077 1.68 0.318 3 0 43.37 3 0 8 0 InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3/i2D3 XXRCUYVCPSWGCC-BMSJAHLVSA-N CCOC(=O)C(=O)C([2H])([2H])[2H] NPC127169 n.a. 8-hydroxy-11-methoxy-[1,3]dioxolo[4,5-b]xanthen-10-one 5318271 ZINC000014764166 31223 C15H10O6 286.047738 -1.2327 2.45 1.135 1 1 74.22 1 4 21 0 InChI=1S/C15H10O6/c1-18-15-12-10(5-11-14(15)20-6-19-11)21-9-3-2-7(16)4-8(9)13(12)17/h2-5,16H,6H2,1H3 QFXVMBHQFBMSEL-UHFFFAOYSA-N COc1c2OCOc2cc2c1c(=O)c1c(o2)ccc(c1)O NPC127180 n.a. dec-1-en-3-one 171530 ZINC000002571469 29472 C10H18O 154.1357652 -1.0169 2.45 3.572 1 0 17.07 7 0 11 0 InChI=1S/C10H18O/c1-3-5-6-7-8-9-10(11)4-2/h4H,2-3,5-9H2,1H3 XTDXBZMKUMZNMH-UHFFFAOYSA-N CCCCCCCC(=O)C=C NPC12720 n.a. [(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate 6711430 18556 C18H24O10 400.136947 -2.885 2.34 -0.282 9 6 166.14 9 2 28 1 InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/t12-,13?,15?,16?,17?,18?/m1/s1 PADHSFRQMFRWLS-VDDDUTQTSA-N OCC1OC(OC[C@@H](COC(=O)C=Cc2ccc(cc2)O)O)C(C(C1O)O)O NPC127209 n.a. ZINC000085487432 C25H28O13 536.152991 -3.3783 2.78 -0.354 6 5 182.83 8 4 38 0 InChI=1S/C25H28O13/c1-32-15-8-14(37-25-20(31)19(30)18(29)16(9-26)38-25)17-12(28)7-13(36-24(17)23(15)35-4)10-5-6-11(27)22(34-3)21(10)33-2/h5-8,16,18-20,25-27,29-31H,9H2,1-4H3/t16-,18+,19-,20-,25+/m1/s1 DOOHDGFTLGCFTC-JUVHOOAWSA-N OC[C@H]1O[C@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2ccc(c(c2OC)OC)O)OC)[C@@H]([C@@H]([C@H]1O)O)O NPC127223 n.a. (3S,5R,6S)-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine-3,5,8-triol 5317987 ZINC000033831574 9292 C15H22O4 266.1518092 -0.5543 2.67 1.526 2 3 69.92 0 2 19 0 InChI=1S/C15H22O4/c1-8-5-13-10(6-11(8)16)9(2)12(17)7-14(18)15(3,4)19-13/h5-6,9,12,14,16-18H,7H2,1-4H3/t9-,12+,14-/m0/s1 GAFPJWXTPMGCFQ-BHYNMZESSA-N O[C@@H]1C[C@H](O)C(C)(C)Oc2c([C@@H]1C)cc(O)c(c2)C NPC127233 n.a. UNPD46086 C22H28O6 388.1885886 -0.6556 3.22 3.005 1 1 66.38 6 3 28 0 InChI=1S/C22H28O6/c1-12-13(2)21(15-10-18(25-4)22(27-6)19(11-15)26-5)28-20(12)14-7-8-16(23)17(9-14)24-3/h7-13,20-21,23H,1-6H3/t12-,13+,20+,21-/m0/s1 XEDYWOVSWKYCOS-IYMIQRSASA-N COc1cc(cc(c1OC)OC)[C@H]1O[C@H]([C@H]([C@H]1C)C)c1ccc(c(c1)OC)O NPC127243 n.a. UNPD102252 C30H60O3 468.4542458 -7.3648 4.43 12.846 3 1 46.53 28 0 33 2 InChI=1S/C30H60O3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29(31)26-23-21-24-28-33-30(32)27-6-4-2/h29,31H,3-28H2,1-2H3/t29-/m0/s1 ATIJEYKWILXYJC-LJAQVGFWSA-N CCCCCCCCCCCCCCCCCCC[C@@H](CCCCCOC(=O)CCCC)O NPC12725 n.a. UNPD137232 C48H78O20 974.5086449 -5.4941 4.54 1.67 20 13 335.44 10 8 68 2 InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39-,40-,41+,42+,44+,45-,46+,47+,48+/m0/s1 BNMGUJRJUUDLHW-JVOLWNJSSA-N OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CC[C@@H]([C@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H]([C@@]3(C)CO)O)O)C)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O NPC127265 n.a. UNPD33834 C20H28O5 348.193674 2.1662 3.11 2.74 5 1 72.83 4 2 25 0 InChI=1S/C20H28O5/c1-11(2)9-16(22)24-18-13(4)8-6-7-12(3)10-15(21)17-14(5)20(23)25-19(17)18/h8,10-11,15,17-19,21H,5-7,9H2,1-4H3/b12-10+,13-8+/t15-,17+,18+,19-/m1/s1 HYVHAPROKWELKE-OWGXCHQZSA-N CC(CC(=O)O[C@H]1/C(=C/CC/C(=C/[C@H]([C@H]2[C@H]1OC(=O)C2=C)O)/C)/C)C NPC127267 n.a. UNPD102220 C20H28O5 348.193674 1.4188 3.11 2.852 5 0 65.13 4 3 25 0 InChI=1S/C20H28O5/c1-6-12(3)18(21)23-14-10-11(2)8-7-9-20(5)17(25-20)16-15(14)13(4)19(22)24-16/h8,12,14-17H,4,6-7,9-10H2,1-3,5H3/b11-8+/t12-,14+,15-,16-,17+,20+/m1/s1 CTGZTWRVWWXORU-CWBSQMFJSA-N CC[C@H](C(=O)O[C@H]1C/C(=C/CC[C@]2([C@H]([C@H]3[C@@H]1C(=C)C(=O)O3)O2)C)/C)C NPC127274 n.a. (6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10-ol 793837 UNPD125060 C18H19NO3 297.1364935 -0.7051 3 1.923 1 2 50.72 2 4 22 0 InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m0/s1 KUECBJOPWMRHEX-AWEZNQCLSA-N COc1cc2CCN[C@@H]3c2c(c1OC)c1cc(O)ccc1C3 NPC127285 n.a. UNPD59751 C17H18O5 302.1154237 1.7192 2.78 1.849 4 0 65.74 2 3 22 0 InChI=1S/C17H18O5/c1-9-5-4-6-12-7-13(22-17(12)19)14-10(2)8-20-16(14)15(9)21-11(3)18/h5,7-8,13,15H,4,6H2,1-3H3/b9-5+/t13-,15+/m1/s1 QLCCQRBUPHVRDT-JHTAHENJSA-N CC(=O)O[C@H]1/C(=C/CCC2=C[C@H](c3c1occ3C)OC2=O)/C NPC127296 n.a. 2-ethyloxane-3,4,5-triol;1,3,6,7-tetrahydroxyxanthen-9-one 24728731 13474 C13H8O6.C7H14O4 260.032088 -2.2591 2.23 0.08 1 4 107.22 0 3 19 0 InChI=1S/C13H8O6.C7H14O4/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18;1-2-5-7(10)6(9)4(8)3-11-5/h1-4,14-17H;4-10H,2-3H2,1H3 DAPUVWUGKNRLJU-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)O.CCC1OCC(C(C1O)O)O NPC127299 n.a. UNPD112598 C24H44O4 396.3239599 -4.601 3.66 8.712 4 1 63.6 20 0 28 2 InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24(27)28-3)23(26)21(2)25/h20,23,26H,4-19H2,1-3H3/b22-20+/t23-/m1/s1 HLICNYYAPSKSMY-VLDYRDDYSA-N CCCCCCCCCCCCCCCCC/C=C(\[C@@H](C(=O)C)O)/C(=O)OC NPC127302 n.a. 9975051 C20H28O5 348.193674 -0.8624 3.11 1.907 5 4 97.99 1 4 25 0 InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1 VEBVPUXQAPLADL-WOVWOYSOSA-N OCC1=CC2[C@H]3[C@H](C3(C)C)C[C@H](C3([C@@]([C@@H]1O)(O)[C@@H](O)C(=C3)C)C2=O)C NPC127332 n.a. UNPD205250 C10H18O4 202.1205091 -2.2781 2.12 0.883 4 3 77.76 8 0 14 0 InChI=1S/C10H18O4/c11-8-4-2-1-3-5-9(12)6-7-10(13)14/h6-7,9,11-12H,1-5,8H2,(H,13,14)/b7-6+/t9-/m1/s1 OAKQXDBQNMCTKD-XCODYQFDSA-N OCCCCCC[C@H](/C=C/C(=O)O)O NPC127341 n.a. 3-phenylpropanoate 4740700 31131 C9H10O2 149.0602545 -0.8204 2.23 3.168 2 0 40.13 3 1 11 0 InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1 XMIIGOLPHOKFCH-UHFFFAOYSA-M [O-]C(=O)CCc1ccccc1 NPC127365 n.a. UNPD149353 C41H26O26 934.071231 -8.0607 3.11 -2.766 11 16 455.18 0 8 67 2 InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31-,34-,35-,36+/m1/s1 UDYKDZHZAKSYCO-BEPWVNQCSA-N O=C1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@@H]2[C@H](O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O NPC127377 n.a. methyl (1R,4aS,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate 10466307 ZINC000038918080 C11H16O5 228.0997736 -1.1819 2.12 0.016 5 2 75.99 2 2 16 0 InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1 XWOHZIIPBYAMJX-KHBMLBSESA-N COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)O)O NPC127385 n.a. ZINC000038250617 C25H34O10 494.2151973 -0.7681 3.11 3.179 10 0 126.96 14 3 35 1 InChI=1S/C25H34O10/c1-7-14(4)8-20(28)35-24-21-18(9-19(33-15(5)26)25(21)12-32-25)17(11-31-24)10-30-23(29)22(13(2)3)34-16(6)27/h9,11,13-14,19,21-22,24H,7-8,10,12H2,1-6H3/t14-,19+,21-,22-,24+,25-/m1/s1 XACDKHBZZCTLAX-LFHIGAQHSA-N CC[C@H](CC(=O)O[C@@H]1OC=C(C2=C[C@@H]([C@]3([C@@H]12)OC3)OC(=O)C)COC(=O)[C@@H](C(C)C)OC(=O)C)C NPC127387 n.a. [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate 5371904 C22H28O5 372.193674 3.4086 3.33 3.274 5 0 69.67 9 2 27 0 InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+ VJFUPGQZSXIULQ-VKTMSVCMSA-N C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)/C=C(/C(=O)OC)\C NPC127394 n.a. (1R)-7-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole 442118 UNPD47091 21054 C13H16N2O 216.1262631 -0.6245 2.56 1.78 2 2 37.05 1 3 16 0 InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/t8-/m1/s1 ZXLDQJLIBNPEFJ-MRVPVSSYSA-N COc1ccc2c(c1)[nH]c1c2CCN[C@@H]1C NPC127416 n.a. [(2R,3R,4R,5R)-4-acetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate 11809635 42934 C13H16FN3O6 329.1023135 -1.1136 1.79 1.264 9 2 121.51 5 2 23 0 InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1 NWJBWNIUGNXJGO-RPULLILYSA-N CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1cc(F)c(=N)nc1O)C NPC127418 n.a. MOL005059 C14H12O4 244.0735589 -0.6023 2.56 2.129 2 1 55.76 1 3 18 0 InChI=1S/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(15)12(8)13(11)17-2/h3-7,15H,1-2H3/t7-/m1/s1 IWUVUCGZHFPCHH-SSDOTTSWSA-N COc1c2[C@@H](C)OC(=O)c2cc2c1c(O)ccc2 NPC127423 n.a. 24721483 C20H24O10 424.136947 -1.5113 2.56 -0.065 10 3 148.82 1 6 30 0 InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10+,11-,15+,17?,18+,19-,20-/m1/s1 LMEHVEUFNRJAAV-XNSMQBOTSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)[C@@H]([C@H]([C@@]24[C@H](O1)OC(=O)[C@@H]2O)C(C)(C)C)O NPC127429 n.a. 16130312 19042 C82H58O52 1874.189412 -14.8376 4.76 -0.09 22 29 877.36 20 14 134 3 InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2 LELFYNPFJFAEND-UHFFFAOYSA-N Oc1cc(C(=O)OC2OC3COC(=O)c4cc(O)c(c(c4c4c(C(=O)OC3C(C2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)cc(O)c(c4O)O)O)O)c(c(c1O)O)Oc1cc2C(=O)OCC3OC(OC(=O)c4cc(O)c(c(c4)O)O)C(C(C3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC127435 n.a. 2-methyl-3-phenylpropanal 95593 28386 C10H12O 148.088815 0.4236 2.45 4.356 1 0 17.07 3 1 11 0 InChI=1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3 HEPHYCJJLAUKSB-UHFFFAOYSA-N O=CC(Cc1ccccc1)C NPC127446 n.a. ZINC000006070281 C14H18O3 234.1255944 0.8426 2.67 2.146 3 2 57.53 2 2 17 0 InChI=1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3/t14-/m0/s1 FQLXILLXEWJGFO-AWEZNQCLSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@@](C2)(C)O NPC127453 n.a. UNPD227928 C28H48N2O2 444.3715788 1.5857 4.1 6.454 4 2 56.06 4 4 32 1 InChI=1S/C28H48N2O2/c1-17(2)14-25(32)29-20-12-13-27(4)19(15-20)8-9-21-23-11-10-22(18(3)30(6)7)28(23,5)16-24(31)26(21)27/h14,18-24,26,31H,8-13,15-16H2,1-7H3,(H,29,32)/t18-,19-,20-,21-,22+,23-,24+,26+,27-,28+/m0/s1 GRUFVOWENLTELM-HVUBWGAZSA-N CC(=CC(=N[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)O)C NPC127454 n.a. 618065 18036 C17H21NO4 303.1470582 -0.9173 2.78 0.276 3 2 62.16 2 4 22 0 InChI=1S/C17H21NO4/c1-21-13-6-10-8-18-4-3-9-5-12(19)17(20)15(16(9)18)11(10)7-14(13)22-2/h5-7,12,15-17,19-20H,3-4,8H2,1-2H3 SAQBCDZRDUPHCG-UHFFFAOYSA-N COc1cc2c(cc1OC)CN1C3C2C(O)C(O)C=C3CC1 NPC127460 n.a. (3Z,6E)-4-ethoxy-8-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-2,6-dimethylocta-3,6-dien-2-ol 10431468 UNPD111591 15320 C23H34O6 406.2355388 1.3618 3.33 2.876 3 2 77.38 12 1 29 1 InChI=1S/C23H34O6/c1-7-28-19(16-23(3,4)25)13-17(2)10-12-29-22-20(26-5)14-18(9-8-11-24)15-21(22)27-6/h8-10,14-16,24-25H,7,11-13H2,1-6H3/b9-8+,17-10+,19-16- WEYUEBJEXMHHGK-KCLPQUSMSA-N CCO/C(=C\C(O)(C)C)/C/C(=C/COc1c(OC)cc(cc1OC)/C=C/CO)/C NPC127462 n.a. (3S)-3-hydroxy-4,4-dimethyloxolan-2-one 736053 UNPD117244 C6H10O3 130.0629942 0.2173 1.79 0.576 3 1 46.53 0 1 9 0 InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m1/s1 SERHXTVXHNVDKA-SCSAIBSYSA-N O[C@@H]1C(=O)OCC1(C)C NPC127467 n.a. (5S,6R,9S,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-ol 6429080 UNPD48454 C15H26O 222.1983655 1.0699 3 4.049 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(14(13)16)8-7-11(3)9-15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15-/m1/s1 MYLXGCVCCZCOHU-LXTVHRRPSA-N CC1=C[C@]2(CC1)[C@H](C)CC[C@H]([C@H]2O)C(C)C NPC127471 n.a. UNPD76339 C41H78O8 698.5696695 -9.0988 5.09 15.534 8 4 125.68 35 1 49 2 InChI=1S/C41H78O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35(40(46)47-2)48-41-39(45)38(44)37(43)36(34-42)49-41/h28-29,35-39,41-45H,3-27,30-34H2,1-2H3/b29-28+/t35-,36-,37-,38+,39-,41-/m1/s1 DCSNHDPBKWCHTF-VXZVTHBPSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC[C@H](C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC127487 n.a. UNPD219147 C42H79NO9 741.5754831 -8.0988 4.98 12.967 10 7 172.43 34 1 52 3 InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-35(45)34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)43-41(50)36(46)31-29-27-25-22-14-12-10-8-6-4-2/h16-17,28,30,34-40,42,44-49H,3-15,18-27,29,31-33H2,1-2H3,(H,43,50)/t34-,35-,36+,37+,38+,39-,40+,42+/m0/s1 MOQQBSZILUXXBS-JAVALAMKSA-N CCCCCCCCCCCC[C@H](C(=N[C@H]([C@H](C=CCCCCCCCC=CCCCCCCCC)O)CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC127488 n.a. UNPD132270 C27H30O14 578.1635556 -5.3671 2.89 -0.913 10 9 236.06 5 5 41 1 InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)39-11-4-2-10(3-5-11)15-7-14(31)17-12(29)6-13(30)18(25(17)40-15)26-23(36)22(35)20(33)16(8-28)41-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16-,19-,20-,21+,22+,23-,24+,26+,27+/m1/s1 ZIIBNXKQZAUBRD-IVIOCOLCSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O NPC127495 n.a. UNPD205637 C19H16N2O4 336.111007 -1.5319 2.89 2.563 2 4 98.6 3 4 25 0 InChI=1S/C19H16N2O4/c1-25-16-9-12-17-13(6-7-15(23)19(17)24)21-18(12)14(20-16)8-10-2-4-11(22)5-3-10/h2-7,9,21-24H,8H2,1H3 PILNLZBGFDTUIN-UHFFFAOYSA-N COc1nc(Cc2ccc(cc2)O)c2c(c1)c1c([nH]2)ccc(c1O)O NPC127503 n.a. UNPD70965 C27H44O6 464.3137891 -0.8941 3.77 4.139 6 4 99.38 0 6 33 0 InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 OJOIREGWGDMNGQ-VWAMWEEXSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@H]1CC[C@]3([C@]([C@H]1CC2)(C)[C@H](O)[C@@H]([C@H](C3)O)O)O)C NPC127508 n.a. UNPD218627 C47H71NO12 841.4976267 -0.5597 5.2 4.778 13 4 163.63 9 9 60 1 InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36-,37-,38+,40-,41+,42+,43-,44+,45-,46-,47+/m0/s1 BVZWTQCTAVYACS-YRCPJHLLSA-N OC(=O)CCC=C[C@@H]1C=CC[C@@]2(O1)CC[C@@]1(O2)O[C@@H]2C[C@H](O[C@@H]2C[C@H]1C)[C@H]([C@]1(O)O[C@@H]([C@H](C[C@H]1C)C)C(=C)C[C@]12C[C@@H](C)C[C@H](O1)[C@@H]1[C@H](O2)C[C@@]2(O1)NC[C@@H](C[C@@H]2C)C)O NPC127513 n.a. (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 45109807 13447 C12H22O11 342.1162115 -4.2603 1.57 -3.663 11 8 189.53 4 2 23 2 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12?/m1/s1 GUBGYTABKSRVRQ-LUOHZERUSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC127524 n.a. (9E)-cycloheptadec-9-en-1-one 11334208 UNPD133989 3780 C17H30O 250.2296656 -2.0952 3.22 6.663 1 0 17.07 0 1 18 1 InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1+ ZKVZSBSZTMPBQR-OWOJBTEDSA-N O=C1CCCCCCC/C=C/CCCCCCC1 NPC127549 n.a. 76322839 UNPD57581 C29H37NO5 479.2671733 -0.7476 3.99 6.241 6 3 99.35 3 4 35 1 InChI=1S/C29H37NO5/c1-19-8-6-12-23-17-22(18-31)20(2)27-25(16-21-10-4-3-5-11-21)30-28(34)29(23,27)35-26(33)15-14-24(32)13-7-9-19/h3-6,10-12,14-15,17,19-20,23-25,27,31-32H,7-9,13,16,18H2,1-2H3,(H,30,34)/b12-6+,15-14+/t19-,20+,23-,24+,25-,27-,29+/m0/s1 NRBGZVXIBNDMCT-GVENNPLOSA-N OCC1=C[C@@H]2/C=C/C[C@H](C)CCC[C@H](/C=C/C(=O)O[C@]32[C@@H]([C@@H]1C)[C@H](Cc1ccccc1)N=C3O)O NPC127555 n.a. 2-methoxy-4-[7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenol 10314175 UNPD170335 C20H20O4 324.1361591 0.8313 3.22 4.461 0 1 51.83 4 3 24 0 InChI=1S/C20H20O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-11,21H,1-4H3/b6-5+ FMRNCDXSOOJISX-AATRIKPKSA-N C/C=C/c1cc(OC)c2c(c1)c(C)c(o2)c1ccc(c(c1)OC)O NPC127570 n.a. 2-(4-methylidenecyclohex-2-en-1-yl)propan-2-ol 522161 C10H16O 152.1201151 1.1254 2.45 2.296 1 1 20.23 1 1 11 0 InChI=1S/C10H16O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,6,9,11H,1,5,7H2,2-3H3 YGYSWSPXSCQPRC-UHFFFAOYSA-N CC(C1CCC(=C)C=C1)(O)C NPC127581 n.a. 5-[(1R,3R,5R,8R,9S,10S,11S,13R,14S,17R)-1,3,11,14-tetrahydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one 46938951 UNPD19576 C24H32O7 432.2148034 -1.8696 3.33 0.49 7 4 124.29 1 5 31 0 InChI=1S/C24H32O7/c1-22-13(9-14(25)10-17(22)26)4-5-16-19(22)20(28)21(29)23(2)15(7-8-24(16,23)30)12-3-6-18(27)31-11-12/h3,6,11,13-17,19-20,25-26,28,30H,4-5,7-10H2,1-2H3/t13-,14-,15-,16-,17-,19-,20+,22-,23+,24+/m1/s1 ZPIIXVYSZMGSSR-ONSVJXGRSA-N O[C@H]1C[C@@H](O)[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C NPC127584 n.a. (6S)-6-hydroxy-1-(hydroxymethyl)-6-methyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione 101493020 C18H18O5 314.1154237 -1.8752 2.89 0.898 5 2 83.83 1 4 23 0 InChI=1S/C18H18O5/c1-18(22)6-2-3-10-12(18)5-4-11-14(10)16(21)15(20)13-9(7-19)8-23-17(11)13/h4-5,9,19,22H,2-3,6-8H2,1H3/t9?,18-/m0/s1 QOVVJMXNUMJWNT-AHMWTOSDSA-N OCC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCC[C@]2(C)O NPC127585 n.a. UNPD153886 C17H24O10 388.136947 -3.0144 2.23 -1.938 7 5 147.3 5 3 27 0 InChI=1S/C17H24O10/c1-23-8-3-7(4-9(24-2)12(8)20)15-11(6-19)26-17-16(27-15)14(22)13(21)10(5-18)25-17/h3-4,10-11,13-22H,5-6H2,1-2H3/t10-,11+,13-,14+,15+,16-,17+/m1/s1 OPZHDDBSGCGGIM-BBQXNENASA-N OC[C@@H]1O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@H]1c1cc(OC)c(c(c1)OC)O)O)O NPC127588 n.a. 11667062 UNPD28974 11714 C19H23NO4 329.1627082 -1.0531 3 1.1 3 1 59 2 4 24 0 InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/t12-,13-,19+/m0/s1 OWDQPILTDJLGCN-WTOJCKNJSA-N COC1=C[C@]23CCN([C@H]([C@@H]2CC1=O)Cc1c3c(O)c(cc1)OC)C NPC127590 n.a. 8-hydroxy-6-methoxy-3-methylisochromen-1-one 11127420 UNPD35940 C11H10O4 206.0579088 -0.1427 2.23 1.82 2 1 55.76 1 2 15 0 InChI=1S/C11H10O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h3-5,12H,1-2H3 BZMCHKXIXROMSY-UHFFFAOYSA-N COc1cc2cc(C)oc(=O)c2c(c1)O NPC127603 n.a. ZINC000059589074 C25H28O5 408.193674 1.9404 3.66 4.266 1 3 86.99 5 3 30 0 InChI=1S/C25H28O5/c1-14(2)5-7-16-11-17(12-22(28)24(16)29)23-13-21(27)19-9-10-20(26)18(25(19)30-23)8-6-15(3)4/h5-6,9-12,23,26,28-29H,7-8,13H2,1-4H3/t23-/m0/s1 ARKWSSISMOPLRP-QHCPKHFHSA-N CC(=CCc1cc(cc(c1O)O)[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2)O)C NPC127605 n.a. UNPD108009 C17H22O4 290.1518092 0.7062 2.89 2.255 3 0 56.51 2 3 21 0 InChI=1S/C17H22O4/c1-9-8-20-14-7-12-13(19)6-5-10(2)17(12,4)16(15(9)14)21-11(3)18/h8,10,12,16H,5-7H2,1-4H3/t10-,12-,16+,17+/m0/s1 UBOCVBLWMPLUFQ-QMYPXSFVSA-N CC(=O)O[C@@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)CCC2=O NPC127607 n.a. 6-[5-hydroxy-2-[4-[(1E,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohepta-1,4,6-trienyl]phenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one 102230695 C35H40O7 572.2774036 1.3534 4.54 6.003 4 3 113.29 12 3 42 2 InChI=1S/C35H40O7/c1-22(2)16-29(38)17-23(3)31-21-33(40)24(4)18-34(31)42-30-13-8-25(9-14-30)6-11-27(36)20-28(37)12-7-26-10-15-32(39)35(19-26)41-5/h6-16,18-20,23,31,33-34,37,39-40H,17,21H2,1-5H3/b11-6+,12-7+,28-20? YIZNZTLTBSCTAM-KYPDWISVSA-N COc1cc(/C=C/C(=CC(=O)/C=C/c2ccc(cc2)OC2C=C(C)C(CC2C(CC(=O)C=C(C)C)C)O)O)ccc1O NPC127618 n.a. 6442692 UNPD118716 C24H29ClO8 480.1550956 1.4485 3.11 1.303 8 1 116.2 4 3 33 0 InChI=1S/C24H29ClO8/c1-11-7-8-17(31-14(4)26)23(6)10-9-16(28)12(2)18(23)20(32-15(5)27)24(30)13(3)22(29)33-21(24)19(11)25/h7-10,12-13,17-21,30H,1H2,2-6H3/b8-7-/t12-,13-,17-,18+,19-,20-,21-,23+,24+/m0/s1 GXHNACXSPULBSI-UGTHUANNSA-N CC(=O)O[C@H]1[C@H]2[C@@H](C)C(=O)C=C[C@]2(C)[C@H](/C=C\C(=C)[C@@H]([C@H]2[C@@]1(O)[C@@H](C)C(=O)O2)Cl)OC(=O)C NPC127623 n.a. (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(1,3-dihydroxypropan-2-yloxy)-4-hydroxyoxolan-3-yl]oxyoxolane-3,4-diol 102339571 8041 C15H28O13 416.152991 -4.9019 1.68 -5.812 13 9 218.99 10 2 28 2 InChI=1S/C15H28O13/c16-1-5(2-17)25-15-10(24)13(12(27-15)7(21)4-19)28-14-9(23)8(22)11(26-14)6(20)3-18/h5-24H,1-4H2/t6-,7-,8-,9-,10-,11+,12+,13-,14+,15-/m1/s1 MIYYLDCMNHYDID-YZXWXWCESA-N OCC(O[C@@H]1O[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H]([C@@H]([C@H]1O)O)[C@@H](CO)O)[C@@H](CO)O)CO NPC127630 n.a. 3,11-dihydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,4a,6,6a,6b,7,8,11,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-5-one 5315392 22891 C27H41NO4 443.3035588 -0.664 3.88 1.227 5 3 78.79 0 6 32 0 InChI=1S/C27H41NO4/c1-13-9-21-24(28-12-13)15(3)27(32-21)8-6-17-18-11-20(30)19-10-16(29)5-7-26(19,4)23(18)25(31)22(17)14(27)2/h13,15-19,21,23-25,28-29,31H,5-12H2,1-4H3 NURPXYQPDMVKOY-UHFFFAOYSA-N OC1CCC2(C(C1)C(=O)CC1C2C(O)C2=C(C)C3(CCC12)OC1C(C3C)NCC(C1)C)C NPC127635 n.a. 2-[(2R)-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl]acetic acid 148588 UNPD119181 C14H16O3 232.1099444 1.4312 2.67 2.555 3 1 54.37 2 2 17 0 InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)/t8-/m1/s1 UYEZJDNVWNIIKS-MRVPVSSYSA-N OC(=O)Cc1c(C)cc2c(c1C)C(=O)[C@@H](C2)C NPC127639 n.a. [(2R,3R,4R,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 6915840 UNPD82240 31818 C23H26O11 478.1475117 -3.0509 2.78 0.632 7 7 186.37 9 3 34 1 InChI=1S/C23H26O11/c24-11-18-20(30)22(34-19(29)6-3-12-1-4-14(25)16(27)9-12)21(31)23(33-18)32-8-7-13-2-5-15(26)17(28)10-13/h1-6,9-10,18,20-28,30-31H,7-8,11H2/b6-3+/t18-,20-,21-,22-,23-/m1/s1 KOZSJSLASZUUFT-VJWFJHQPSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)O NPC127648 n.a. [2-[(2-aminophenyl)methylamino]phenyl]methanol 10977238 UNPD7860 C14H16N2O 228.1262631 -1.6074 2.67 3.232 3 3 58.28 4 2 17 0 InChI=1S/C14H16N2O/c15-13-7-3-1-5-11(13)9-16-14-8-4-2-6-12(14)10-17/h1-8,16-17H,9-10,15H2 KKHCTMYLYGIEKX-UHFFFAOYSA-N OCc1ccccc1NCc1ccccc1N NPC12766 n.a. 10,10-dideuterioundecan-1-ol 11789713 22210 C11H24O 172.1827154 -2.9894 2.56 4.834 1 1 20.23 9 0 12 0 InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3/i2D2 KJIOQYGWTQBHNH-CBTSVUPCSA-N OCCCCCCCCCC(C)([2H])[2H] NPC127661 n.a. 5,8-dihydroxy-6,7-dimethoxy-2-phenylchromen-4-one 153441 ZINC000005998599 5829 C17H14O6 314.0790382 -1.5278 2.67 2.275 1 2 85.22 3 3 23 0 InChI=1S/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)14(20)17(16)22-2/h3-8,19-20H,1-2H3 RXSYNUMMIWXLLC-UHFFFAOYSA-N COc1c(O)c2oc(cc(=O)c2c(c1OC)O)c1ccccc1 NPC127665 n.a. (6E)-8-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-2,6-dimethylocta-1,6-dien-4-ol 10316592 15318 C21H30O5 362.2093241 1.4552 3.22 2.404 2 2 68.15 11 1 26 1 InChI=1S/C21H30O5/c1-15(2)11-18(23)12-16(3)8-10-26-21-19(24-4)13-17(7-6-9-22)14-20(21)25-5/h6-8,13-14,18,22-23H,1,9-12H2,2-5H3/b7-6+,16-8+ PIRMSMJKOZAZOF-QICXOPSUSA-N OC/C=C/c1cc(OC)c(c(c1)OC)OC/C=C(/CC(CC(=C)C)O)\C NPC127681 n.a. MOL005066 C41H32O27 956.1130958 -6.8232 3 -0.838 15 13 447.09 12 7 68 3 InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22-,24-,30-,31+,33+,34+,41+/m0/s1 YGVHOSGNOYKRIH-SJFRAVLLSA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H](COC(=O)c3cc(O)c(c(c3)O)O)O[C@@H]([C@@H]([C@@H]2OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2c3[C@H]1[C@H](O)C(=O)Oc3c(c(c2)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC127683 n.a. [(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate 101756120 UNPD187982 C39H56O4 588.4178603 2.4106 5.31 12.42 3 2 66.76 6 6 43 1 InChI=1S/C39H56O4/c1-25(2)28-16-21-39(24-40)23-22-37(6)29(34(28)39)13-14-31-36(5)19-18-32(35(3,4)30(36)17-20-38(31,37)7)43-33(42)15-10-26-8-11-27(41)12-9-26/h8-12,15,28-32,34,40-41H,1,13-14,16-24H2,2-7H3/b15-10-/t28-,29+,30-,31+,32-,34+,36-,37+,38+,39+/m0/s1 FKTQBZHKUPHHSC-SDUJRMPFSA-N OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)OC(=O)/C=C\c1ccc(cc1)O)C(=C)C NPC127684 n.a. UNPD187776 C20H20O14 484.0853053 -4.5368 2.12 -1.34 8 9 243.9 7 3 34 1 InChI=1S/C20H20O14/c21-5-12-15(28)16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16+,17+,20-/m1/s1 LRRLFFLVWQTQGZ-CMJVQNDMSA-N OC[C@H]1O[C@@H](O)[C@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC12771 n.a. 4-methoxy-2,6-dimethylbenzoic acid 816764 6367 C10H12O3 180.0786442 0.9924 2.23 2.235 2 1 46.53 2 1 13 0 InChI=1S/C10H12O3/c1-6-4-8(13-3)5-7(2)9(6)10(11)12/h4-5H,1-3H3,(H,11,12) GFWRERVOFRPXKB-UHFFFAOYSA-N COc1cc(C)c(c(c1)C)C(=O)O NPC127736 n.a. MOL006224 C36H37O18 758.2058144 -5.4974 3.44 1.197 15 11 294.98 11 6 54 3 InChI=1S/C36H37O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-41,43-48H,13-14H2/b8-3+/t25-,26-,28+,29+,30+,31+,32-,33-,35-,36+/m0/s1 CHWBDMCEHXXZOH-UQZMVYQKSA-N OC[C@@H]1O[C@H](OC2=CC(=C[C]3C2=CC(=C(O3)c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@H]([C@@H]2O)O)O)O)[C@H]([C@@H]([C@@H]1O)O)O NPC127738 n.a. propan-2-yl decanoate 16833 C13H26O2 214.1932801 -1.9688 2.67 5.36 2 0 26.3 10 0 15 1 InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3 PKPPDYGHKDIKBH-UHFFFAOYSA-N CCCCCCCCCC(=O)OC(C)C NPC127743 n.a. 4-(2,6,6-trimethylcyclohex-2-en-1-yl)pentan-2-one 579168 C14H24O 208.1827154 2.0592 2.89 4.615 1 0 17.07 3 1 15 0 InChI=1S/C14H24O/c1-10-7-6-8-14(4,5)13(10)11(2)9-12(3)15/h7,11,13H,6,8-9H2,1-5H3 RAUXIXDTPYPKTH-UHFFFAOYSA-N CC(=O)CC(C1C(=CCCC1(C)C)C)C NPC12775 n.a. (E)-N-(2-methylpropyl)dodec-2-en-8,10-diynamide 11615704 UNPD27440 C16H23NO 245.1779644 2.2046 3 4.886 2 1 32.59 7 0 18 0 InChI=1S/C16H23NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h12-13,15H,8-11,14H2,1-3H3,(H,17,18)/b13-12+ RYVZYACBVYKUHD-OUKQBFOZSA-N CC#CC#CCCCC/C=C/C(=NCC(C)C)O NPC127780 n.a. UNPD38631 C23H40N2 344.3191493 0.2826 3.77 5.636 2 1 29.26 2 4 25 1 InChI=1S/C23H40N2/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21H,7-14,24H2,1-5H3/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1 TVQLGEQCRYNUJZ-VBFLNORGSA-N N[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C NPC127816 n.a. 4-methoxy-1-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]quinolin-2-one 101652163 UNPD28855 C16H17NO2 255.1259288 0.8628 2.89 3.954 3 0 29.54 3 2 19 0 InChI=1S/C16H17NO2/c1-11(2)9-10-13-15(19-4)12-7-5-6-8-14(12)17(3)16(13)18/h5-10H,1H2,2-4H3/b10-9+ KUJRJLUCKWRGPV-MDZDMXLPSA-N COc1c(/C=C/C(=C)C)c(=O)n(c2c1cccc2)C NPC127843 n.a. (8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one 101630631 UNPD96804 C27H40O9 508.2672329 -2.2126 3.44 0.294 9 5 153.75 5 5 36 0 InChI=1S/C27H40O9/c1-25-8-5-15(29)11-14(25)3-4-17-16(25)6-9-26(2)18(7-10-27(17,26)34)19(30)13-35-24-23(33)22(32)21(31)20(12-28)36-24/h11,16-18,20-24,28,31-34H,3-10,12-13H2,1-2H3/t16-,17+,18+,20+,21+,22-,23+,24+,25-,26+,27-/m0/s1 FCCQEOVLAZYVQV-FQGVJWJYSA-N OC[C@H]1O[C@@H](OCC(=O)[C@H]2CC[C@]3([C@]2(C)CC[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC127846 n.a. 1-methyl-8-[(E)-tridec-2-enyl]quinolin-4-one 6449791 7662 C23H33NO 339.2562147 -1.5163 3.77 9.156 2 0 20.31 11 2 25 2 InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-17-21-22(25)18-19-24(2)23(20)21/h12-14,16-19H,3-11,15H2,1-2H3/b13-12+ PJIAEESQHDEASQ-OUKQBFOZSA-N CCCCCCCCCC/C=C/Cc1cccc2c1n(C)ccc2=O NPC127878 n.a. hex-3-en-1-ol 10993 UNPD218163 C6H12O 100.088815 -0.5056 2.01 1.473 1 1 20.23 3 0 7 0 InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3 UFLHIIWVXFIJGU-UHFFFAOYSA-N OCCC=CCC NPC127881 n.a. (2S,3R,4S,5S,6R)-2-[4-hydroxy-3-[2-hydroxy-3-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 11238460 UNPD94147 18254 C26H34O14 570.1948558 -4.051 2.78 -1.084 10 10 239.22 7 4 40 1 InChI=1S/C26H34O14/c1-9-3-11(37-25-23(35)21(33)19(31)15(7-27)39-25)5-13(17(9)29)14-6-12(4-10(2)18(14)30)38-26-24(36)22(34)20(32)16(8-28)40-26/h3-6,15-16,19-36H,7-8H2,1-2H3/t15-,16-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1 LDPBYJGDALCXJX-UCSFQTCVSA-N OC[C@H]1O[C@@H](Oc2cc(C)c(c(c2)c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2O)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC127886 n.a. methyl 8-hydroxyoctanoate 554055 UNPD113772 C9H18O3 174.1255944 -1.8427 2.12 1.574 3 1 46.53 8 0 12 0 InChI=1S/C9H18O3/c1-12-9(11)7-5-3-2-4-6-8-10/h10H,2-8H2,1H3 ADTIBIOIERBRIB-UHFFFAOYSA-N OCCCCCCCC(=O)OC NPC127907 n.a. UNPD108852 C20H32 272.250401 2.204 3.66 9.123 0 0 0 0 4 20 1 InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19+,20-/m1/s1 ONVABDHFQKWOSV-NLPMXTIOSA-N C=C1C[C@@]23C[C@H]1CC[C@H]3[C@@]1([C@H](CC2)C(C)(C)CCC1)C NPC12794 n.a. UNPD214368 C21H30O10 442.1838972 -2.3733 2.67 -1.428 10 7 177.14 6 3 31 1 InChI=1S/C21H30O10/c1-8-4-10-14(9(2)13(8)11(25)5-22)18(29)21(3,7-24)19(10)31-20-17(28)16(27)15(26)12(6-23)30-20/h4,11-12,15-17,19-20,22-28H,5-7H2,1-3H3/t11-,12+,15+,16-,17+,19+,20-,21-/m0/s1 OZOCUXAXTUKUJV-RBFVVJNISA-N OC[C@H]1O[C@@H](O[C@@H]2c3cc(C)c(c(c3C(=O)[C@]2(C)CO)C)[C@H](CO)O)[C@@H]([C@H]([C@@H]1O)O)O NPC127952 n.a. (5E,9E)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol 9904641 C20H34O2 306.2558803 2.2722 3.44 4.576 2 1 29.46 1 2 22 0 InChI=1S/C20H34O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+ SSBZLMMXFQMHDP-WPNGSOMFSA-N C/C/1=C\CC2(CCC(O2)(C)C(CC/C(=C/CC1)/C)O)C(C)C NPC127956 n.a. UNPD168492 C33H38O12 626.2363267 -1.8428 3.77 1.372 3 7 211.28 11 3 45 2 InChI=1S/C33H38O12/c1-9-12(2)24(36)23-30(42)19(10-17-25(37)13(3)32(44-7)21(15(5)34)28(17)40)27(39)20(31(23)43)11-18-26(38)14(4)33(45-8)22(16(6)35)29(18)41/h12,37-43H,9-11H2,1-8H3/t12-/m1/s1 UNKYSWLTRWUILS-GFCCVEGCSA-N CC[C@H](C(=O)c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)OC)c(c(c1O)Cc1c(O)c(C)c(c(c1O)C(=O)C)OC)O)C NPC127963 n.a. oct-4-yne 16029 C8H14 110.1095504 0.2418 2.34 3.682 0 0 0 2 0 8 0 InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3 GZTNBKQTTZSQNS-UHFFFAOYSA-N CCCC#CCCC NPC127981 n.a. 5323510 ZINC000100076887 C35H36N4O5 592.2685703 1.6568 4.32 4.718 9 3 138.03 7 6 44 0 InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36-37H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1 OINDWIFDMFYGDX-LDCXZXNSSA-N COC(=O)[C@H]1C(=O)C2=C(C)C3=Cc4[nH]c(c(c4CC)C)C=c4[nH]c(=CC5=NC(=C1C2=N3)[C@@H](CCC(=O)O)[C@@H]5C)c(C)c4C=C NPC127993 n.a. (1S,8aR)-1-methyl-6-methylidene-4-propan-2-yl-5,7,8,8a-tetrahydro-2H-naphthalene-1,4a-diol 5315610 2939 C15H24O2 236.17763 0.7016 2.89 1.659 2 2 40.46 1 2 17 0 InChI=1S/C15H24O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h7,10,13,16-17H,3,5-6,8-9H2,1-2,4H3/t13-,14+,15?/m1/s1 USTNWHUHFGWSGY-GNXJLENFSA-N C=C1CC[C@H]2C(C1)(O)C(=CC[C@]2(C)O)C(C)C NPC127999 n.a. MOL004349 C30H46O9 550.3141831 -1.9616 3.77 1.387 9 4 134.91 5 6 39 0 InChI=1S/C30H46O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,16,18-22,24-27,31,33-35H,4-11,13-15H2,1-3H3/t16-,18+,19+,20-,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1 RUXOGPGQKCWGOH-ZMBVFXCKSA-N CO[C@H]1[C@H](O)[C@H](O[C@@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@H]3C2=CC(=O)OC2)C)CO)O[C@H]([C@@H]1O)C NPC128001 n.a. 3-(3,4-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one 15290942 UNPD153593 C19H18O7 358.1052529 -1.3342 2.78 1.662 1 1 83.45 5 3 26 0 InChI=1S/C19H18O7/c1-22-12-6-5-10(7-13(12)23-2)11-9-26-14-8-15(24-3)19(25-4)18(21)16(14)17(11)20/h5-9,21H,1-4H3 CCZHKEJGAJVDRC-UHFFFAOYSA-N COc1ccc(cc1OC)c1coc2c(c1=O)c(O)c(c(c2)OC)OC NPC128006 n.a. 1,3,5,8-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one 14492422 UNPD188790 38440 C18H16O6 328.0946882 -0.3817 2.78 1.121 1 4 107.22 2 3 24 0 InChI=1S/C18H16O6/c1-8(2)3-4-9-12(21)7-13-15(16(9)22)17(23)14-10(19)5-6-11(20)18(14)24-13/h3,5-7,19-22H,4H2,1-2H3 AQSBDDHXYVQYHC-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)c(O)ccc1O)C NPC128007 n.a. 2-nitroprop-2-enylcyclohexane 557866 C9H15NO2 169.1102787 0.3243 2.12 3.737 0 0 43.14 3 1 12 0 InChI=1S/C9H15NO2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h9H,1-7H2 DXHNHQIKLTZOQX-UHFFFAOYSA-N C=C(N(=O)=O)CC1CCCCC1 NPC128017 n.a. 1,3-dihydroxypropan-2-yl docosanoate 121658 C25H50O4 414.3709101 -6.4248 3.77 9.924 4 2 66.76 24 0 29 2 InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h24,26-27H,2-23H2,1H3 DNULQWTYMFQUHB-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)CO NPC128027 n.a. [(1S,3R,5S)-4-methylidene-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl] acetate 135251 UNPD120034 C12H18O2 194.1306798 0.8361 2.56 2.932 2 0 26.3 3 2 14 0 InChI=1S/C12H18O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7,10-11H,3,5-6H2,1-2,4H3/t10-,11-,12+/m1/s1 PBWRFXQNNGSAQG-UTUOFQBUSA-N CC(=O)O[C@@H]1C[C@]2([C@@H](C1=C)C2)C(C)C NPC128030 n.a. 2,7,8-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol 53394606 C28H42O2 410.3184806 5.674 4.32 8.045 0 1 29.46 9 2 30 1 InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3 OTXNTMVVOOBZCV-UHFFFAOYSA-N CC(=CCCC1(C)CCc2c(O1)c(C)c(c(c2)O)C)CCC=C(CCC=C(C)C)C NPC128048 n.a. 2,5-dihydrofuran 15570 UNPD160751 C4H6O 70.04186481 0.3369 1.79 0.41 1 0 9.23 0 1 5 0 InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2 ARGCQEVBJHPOGB-UHFFFAOYSA-N O1CC=CC1 NPC128050 n.a. UNPD10844 C20H22O8 390.1314677 -1.3611 2.78 0.3 7 2 118.73 1 4 28 0 InChI=1S/C20H22O8/c1-18-6-10(8-3-4-25-7-8)26-16(22)9(18)5-11(21)19(2)14(18)12-13-15(27-13)20(19,24)17(23)28-12/h3-4,7,9-15,21,24H,5-6H2,1-2H3/t9-,10-,11+,12-,13-,14-,15-,18-,19+,20+/m1/s1 FLRGNOFPZHOVBJ-RZPRKSDASA-N O=C1O[C@H](C[C@@]2([C@@H]1C[C@H](O)[C@]1([C@@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1[C@@H]2O1)C)C)c1cocc1 NPC128063 n.a. 9-[(2R)-3-butoxy-2-hydroxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one 70697917 ZINC000059586892 C21H26O7 390.1678532 -0.6622 3 2.611 3 1 87.36 9 3 28 0 InChI=1S/C21H26O7/c1-5-6-10-27-21(2,3)15(22)12-26-20-18-14(9-11-25-18)17(24-4)13-7-8-16(23)28-19(13)20/h7-9,11,15,22H,5-6,10,12H2,1-4H3/t15-/m1/s1 HYFWQORTIZQRLZ-OAHLLOKOSA-N CCCCOC([C@@H](COc1c2occc2c(c2c1oc(=O)cc2)OC)O)(C)C NPC128068 n.a. MOL007265 C16H16O6 304.0946882 -1.9259 2.56 0.608 5 3 96.22 4 3 22 0 InChI=1S/C16H16O6/c17-11-3-1-9(2-4-11)15(19)22-8-10-7-13(18)12-5-6-21-16(20)14(10)12/h1-7,12-14,16-18,20H,8H2/t12-,13+,14+,16+/m1/s1 QMHVGYQLMPZGGP-HOSILWTGSA-N Oc1ccc(cc1)C(=O)OCC1=C[C@@H]([C@@H]2[C@H]1[C@@H](O)OC=C2)O NPC128075 n.a. ethyl 2-methylbut-2-enoate 108343 C7H12O2 128.0837296 1.6153 2.01 1.661 2 0 26.3 3 0 9 0 InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3 OAPHLAAOJMTMLY-UHFFFAOYSA-N CCOC(=O)C(=CC)C NPC128083 n.a. [2,3-dihydroxy-5-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate 5319584 ZINC000033832592 31587 C21H22O14 498.1009554 -4.1283 2.23 -0.821 8 8 232.9 8 3 35 1 InChI=1S/C21H22O14/c1-32-21-18(29)17(28)16(27)13(35-21)6-33-19(30)8-4-11(24)15(26)12(5-8)34-20(31)7-2-9(22)14(25)10(23)3-7/h2-5,13,16-18,21-29H,6H2,1H3/t13-,16-,17+,18-,21-/m1/s1 KCKHUTZBJQTOQV-GUFUGUNKSA-N CO[C@@H]1O[C@H](COC(=O)c2cc(OC(=O)c3cc(O)c(c(c3)O)O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC128093 n.a. 441742 12157 C22H35NO4 377.2566086 -2.568 3.33 0.869 5 3 73.16 2 6 27 0 InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1 HKQZUYOVMYOFIT-VHNBHZRZSA-N CCN1C[C@]2(C)CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2O)OC)O NPC128114 n.a. (2S,3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-3,4,10-trihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 20056078 32826 C30H48O6 504.3450893 -0.1071 4.1 6.092 6 5 118.22 2 5 36 1 InChI=1S/C30H48O6/c1-25-13-14-29(5)17(18(25)15-27(3,24(35)36)23(34)22(25)33)7-8-20-26(2)11-10-21(32)28(4,16-31)19(26)9-12-30(20,29)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20+,21-,22+,23-,25+,26-,27-,28+,29+,30+/m0/s1 AMXZPWSPJAWQIP-LEXWSDAQSA-N OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@]([C@H]([C@H]1O)O)(C)C(=O)O)C)C)C NPC128118 n.a. UNPD9661 C20H26O9 410.1576824 -2.6417 2.67 -0.59 9 5 153.75 0 5 29 0 InChI=1S/C20H26O9/c1-7-4-10(21)13(23)17(3)9(7)5-11-18-6-28-20(27,16(17)18)12(22)8(2)19(18,26)14(24)15(25)29-11/h4,8-9,11-14,16,22-24,26-27H,5-6H2,1-3H3/t8-,9-,11+,12+,13+,14-,16+,17+,18+,19-,20-/m1/s1 PKICXNXDFYYYGH-HDEXZQFDSA-N CC1=CC(=O)[C@@H]([C@@]2([C@@H]1C[C@@H]1OC(=O)[C@H]([C@]3([C@@]41[C@H]2[C@](O)(OC4)[C@H]([C@H]3C)O)O)O)C)O NPC128124 n.a. (1S,2S,3S,4E,6S)-2,3-dihydroxy-4-(3-methylbut-2-enylidene)-7-oxabicyclo[4.1.0]heptan-5-one 101306865 UNPD177360 C11H14O4 210.0892089 0.1816 2.23 -0.04 4 2 70.06 1 2 15 0 InChI=1S/C11H14O4/c1-5(2)3-4-6-7(12)9(14)11-10(15-11)8(6)13/h3-4,7,9-12,14H,1-2H3/b6-4+/t7-,9-,10+,11-/m0/s1 FZFOYVPJRYSIMY-UDOVHQHDSA-N CC(=C/C=C/1\[C@H](O)[C@H](O)[C@H]2[C@@H](C1=O)O2)C NPC128143 n.a. 3,5-dihydroxy-2-(hydroxymethyl)-6-(1H-indol-3-yloxy)oxan-4-one 49771193 11185 C14H15NO6 293.0899372 -2.5941 2.23 0.502 6 4 112.01 3 3 21 0 InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2 AHWQTWBZNABQTO-UHFFFAOYSA-N OCC1OC(Oc2c[nH]c3c2cccc3)C(C(=O)C1O)O NPC128156 n.a. 54604526 2662 C34H46O16 710.2785854 -2.6436 3.44 0.38 16 6 245.04 9 6 50 2 InChI=1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3/b13-7+/t14-,15-,17?,18+,21?,22?,23?,24+,25+,26+,27+,28-,30?,32-,33+,34-/m0/s1 ASHBUMOFZXVPPC-KBASKEOJSA-N OCC1OC(OC2=C[C@@]3(C)[C@H]([C@@H](C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)/C=C(/C(C)C)\C)(OC4)C(=O)OC)C(C(C1O)O)O NPC128174 n.a. UNPD144660 C15H22 202.1721507 2.1878 3.11 5.574 0 0 0 1 3 15 1 InChI=1S/C15H22/c1-9-5-6-15(4,11(9)3)14-8-12-10(2)7-13(12)14/h7,11-14H,1,5-6,8H2,2-4H3/t11-,12+,13-,14-,15+/m0/s1 WHGLQEZJYTZGDZ-AIEDFZFUSA-N C=C1CC[C@@]([C@H]1C)(C)[C@H]1C[C@H]2[C@@H]1C=C2C NPC128186 n.a. (5S,6S,7S,8R)-8-chloro-5,6,7-trihydroxy-2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-5,6,7,8-tetrahydrochromen-4-one 102226974 ZINC000059586251 C18H19ClO7 382.0819306 -1.7105 2.56 0.509 5 4 116.45 4 3 26 0 InChI=1S/C18H19ClO7/c1-25-12-5-3-8(6-10(12)20)2-4-9-7-11(21)13-15(22)17(24)16(23)14(19)18(13)26-9/h3,5-7,14-17,20,22-24H,2,4H2,1H3/t14-,15+,16-,17+/m1/s1 VDGFKYPRROFDLY-TWMKSMIVSA-N COc1ccc(cc1O)CCc1cc(=O)c2c(o1)[C@H](Cl)[C@H]([C@H]([C@H]2O)O)O NPC128189 n.a. (2S,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 44258914 C21H18O12 462.079826 -4.3296 2.45 0.337 8 7 203.44 4 4 33 1 InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14?,15-,16?,19-,21+/m0/s1 FNTJVYCFNVUBOL-ROQVLGAUSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C(=O)O)[C@H](C(C1O)O)O)O NPC128192 n.a. 21672437 UNPD24229 C48H34O33 1137.090409 -8.9017 3.11 -2.235 18 17 568.14 12 8 81 3 InChI=1S/C48H34O33/c49-15-1-9(2-16(50)27(15)56)43(70)81-48-36(65)40-38(78-47(74)13(7-22(54)55)26-25-11(4-18(52)29(58)33(25)62)45(72)79-39(26)42(68)69)21(77-48)8-75-44(71)10-3-17(51)28(57)32(61)23(10)24-12(46(73)80-40)6-20(31(60)34(24)63)76-37-14(41(66)67)5-19(53)30(59)35(37)64/h1-7,21,26,36,38-40,48-53,56-65H,8H2,(H,54,55)(H,66,67)(H,68,69)/p-1/b13-7-/t21-,26+,36-,38-,39+,40-,48+/m1/s1 MOXIBUYRLMGMJE-QVHOUTHBSA-M OC(=O)/C=C(/[C@@H]1[C@H](OC(=O)c2c1c(O)c(c(c2)O)O)C(=O)O)\C(=O)O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc([O-])c(c(c1)O)O)O)cc(Oc1c(cc(c(c1O)O)O)C(=O)O)c(c3O)O)O)O NPC128209 n.a. 2-[[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]-2-methylpropanenitrile 89022 UNPD83594 C10H16N6O 236.1385591 0.2363 1.79 0.588 7 2 94.16 4 1 17 0 InChI=1S/C10H16N6O/c1-5-12-7-13-8(15-9(14-7)17-4)16-10(2,3)6-11/h5H2,1-4H3,(H2,12,13,14,15,16) SHANRXMTBMPTMY-UHFFFAOYSA-N CCN=c1nc([nH]c(n1)OC)NC(C#N)(C)C NPC128212 n.a. (1R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol 6101956 ZINC000100002611 C8H15NO 141.1153641 -1.648 2.12 0.477 2 1 23.47 0 2 10 0 InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7-/m1/s1 CYHOMWAPJJPNMW-RNFRBKRXSA-N OC1C[C@H]2CC[C@H](C1)N2C NPC128225 n.a. UNPD82632 C33H54O13S 690.3285128 -2.8582 3.55 0.955 13 7 221.05 9 6 47 2 InChI=1S/C33H54O13S/c1-16(15-43-30-29(38)28(37)27(36)24(14-34)44-30)7-10-33(39)17(2)26-23(45-33)13-22-20-6-5-18-11-19(35)12-25(46-47(40,41)42)32(18,4)21(20)8-9-31(22,26)3/h5,16-17,19-30,34-39H,6-15H2,1-4H3,(H,40,41,42)/t16-,17+,19-,20-,21+,22+,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+/m1/s1 VZBBAEQUQWNPFZ-ADFNFEQZSA-N OC[C@H]1O[C@@H](OC[C@@H](CC[C@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)OS(=O)(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC128235 n.a. 5322131 21989 C37H42O13 694.2625414 -1.3363 4.1 7.198 13 2 181.19 14 5 50 3 InChI=1S/C37H42O13/c1-21(38)45-20-36-31(48-27(41)18-17-24-13-9-7-10-14-24)26(46-22(2)39)19-35(6,44)37(36)30(42)28(34(4,5)50-37)29(47-23(3)40)32(36)49-33(43)25-15-11-8-12-16-25/h7-18,26,28-32,42,44H,19-20H2,1-6H3/b18-17+/t26-,28?,29?,30?,31-,32+,35-,36?,37?/m0/s1 JOPWMIMUXCFDEM-XFYCUJTQSA-N CC(=O)OCC12[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](OC(=O)C)C[C@](C32OC(C(C([C@H]1OC(=O)c1ccccc1)OC(=O)C)C3O)(C)C)(C)O NPC128255 n.a. 158277 24716 C29H32O10 540.1995472 -1.0214 3.55 1.867 10 3 144.28 5 7 39 0 InChI=1S/C29H32O10/c1-13(2)27-21(35-16(5)31)15(4)28-18-11-14(3)20(32)26(18,34)24(33)25(12-30)22(36-25)19(28)23(27)37-29(38-27,39-28)17-9-7-6-8-10-17/h6-11,15,18-19,21-24,30,33-34H,1,12H2,2-5H3/t15-,18?,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-/m1/s1 YUNIKDZHTDZEHX-RWCOBRMTSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@]4(O[C@]1(C1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)C)C)c1ccccc1 NPC128262 n.a. 4526188 C33H45NO10 615.3043466 -3.7138 3.88 2.127 11 2 133.22 10 7 44 1 InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3 FIDOCHXHMJHKRW-UHFFFAOYSA-N COCC12CCC(C34C2C(OC)C(C3N(C1)C)C1(C2C4CC(C2OC(=O)c2ccccc2)(C(C1O)OC)O)OC(=O)C)OC NPC128263 n.a. 14240392 UNPD11419 C15H24O2 236.17763 0.6345 2.89 2.876 2 1 29.46 1 3 17 0 InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3/t11-,12-,13-,14-,15+/m0/s1 QRMPRVXWPCLVNI-YYFQZIEXSA-N CC([C@@H]1C[C@]23O[C@]1(O)CC(=C)[C@@H]3CC[C@@H]2C)C NPC128275 n.a. (2S,3R,4R,5R)-oxane-2,3,4,5-tetrol 6102353 UNPD185696 C5H10O5 150.0528234 -2.0027 1.46 -1.454 5 4 90.15 0 1 10 0 InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m1/s1 SRBFZHDQGSBBOR-AIHAYLRMSA-N O[C@@H]1CO[C@@H]([C@@H]([C@@H]1O)O)O NPC128278 n.a. 441705 33035 C34H47NO12 661.3098259 -3.5396 3.77 -1.074 13 4 173.68 11 7 47 2 InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1 GMSKTJVHWUUOMY-UHBPHNCFSA-N COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@@]4(O)C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC NPC128283 n.a. (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-carboxylic acid 101673969 UNPD28691 C22H32O16 552.1690349 -4.8358 2.12 -2.723 16 9 262.36 8 4 38 2 InChI=1S/C22H32O16/c23-3-9-12(25)14(27)16(29)21(35-9)37-19(33)8-5-34-20(11-6(8)1-2-7(11)18(31)32)38-22-17(30)15(28)13(26)10(4-24)36-22/h5-7,9-17,20-30H,1-4H2,(H,31,32)/t6-,7+,9-,10-,11+,12-,13-,14+,15+,16-,17-,20+,21+,22+/m1/s1 QRQZCZAAURIHIG-HXNDVIFYSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](CC3)C(=O)O)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC128287 n.a. 101986490 ZINC000095910382 4999 C25H39NO7 465.2726526 -3.236 3.33 -0.2 8 2 89.85 5 7 33 0 InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)28)25(21(24)26,33-12-32-23)20(31-4)19(22)24/h13-21,27-28H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1 MSIFWQXGXCPJTR-DIZROUMASA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]2([C@H]3N(C1)CC)OCO[C@@]12[C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O NPC128292 n.a. UNPD191486 C15H10O8 318.0375673 -2.4501 2.23 0.158 5 3 134.27 2 3 23 0 InChI=1S/C15H10O8/c1-4(16)14-12(20)8-6(23-14)3-5-7(10(8)18)11(19)15(22-2)13(21)9(5)17/h3,18,20-21H,1-2H3 CSQMWQGLJKEASG-UHFFFAOYSA-N COC1=C(O)C(=O)c2c(C1=O)c(O)c1c(c2)oc(c1O)C(=O)C NPC128296 n.a. (3S,7S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol 53477732 31168 C27H46O2 402.3497807 0.9817 4.21 8.699 2 2 40.46 5 4 29 1 InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22-,23+,24-,25?,26+,27-/m1/s1 OYXZMSRRJOYLLO-AWBHSAGMSA-N CC(CCC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1C2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C NPC128345 n.a. 440929 UNPD54219 C22H18NO6 392.1134123 -2.0506 3.11 2.198 0 0 59.26 2 6 29 0 InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1 SBVRPBAVNZNLKX-UHFFFAOYSA-N COc1cc2c3c(OC)cc4c(c3c[n+](c2c2c1cc1OCOc1c2)C)OCO4 NPC128362 n.a. [(3S,5S)-5-acetyloxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-yl] acetate 643557 ZINC000013377896 C25H32O8 460.209718 -2.0266 3.33 3.872 4 2 111.52 14 2 33 1 InChI=1S/C25H32O8/c1-16(26)32-20(9-5-18-7-11-22(28)24(13-18)30-3)15-21(33-17(2)27)10-6-19-8-12-23(29)25(14-19)31-4/h7-8,11-14,20-21,28-29H,5-6,9-10,15H2,1-4H3/t20-,21-/m0/s1 DRDZHMFYPWLHJH-SFTDATJTSA-N COc1cc(CC[C@H](OC(=O)C)C[C@@H](OC(=O)C)CCc2ccc(c(c2)OC)O)ccc1O NPC128373 n.a. 2-[(2R,5S,7R,8S,8aR)-5,7-dihydroxy-8,8a-dimethyl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid 11334620 ZINC000034486303 C15H22O4 266.1518092 -0.282 2.67 0.909 4 3 77.76 2 2 19 0 InChI=1S/C15H22O4/c1-8(14(18)19)10-4-5-11-13(17)6-12(16)9(2)15(11,3)7-10/h5,9-10,12-13,16-17H,1,4,6-7H2,2-3H3,(H,18,19)/t9-,10-,12-,13+,15-/m1/s1 LISPNEILPNWOAY-XUWHGSIVSA-N C=C([C@@H]1CC=C2[C@@](C1)(C)[C@H](C)[C@@H](C[C@@H]2O)O)C(=O)O NPC128381 n.a. UNPD91603 C21H32O4 348.2300595 -0.008 3.33 2.533 4 2 66.76 2 4 25 0 InChI=1S/C21H32O4/c1-13-14-6-11-21(24)19(3)9-5-8-18(2,17(23)25-4)15(19)7-10-20(21,12-14)16(13)22/h14-16,22,24H,1,5-12H2,2-4H3/t14-,15-,16+,18-,19-,20+,21-/m1/s1 NEQNPJRJYTVQSB-WZMSKDTASA-N COC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@@]2(O)CC[C@H](C1)C(=C)[C@@H]3O)C NPC128408 n.a. 4-(3,8-dimethyl-11H-pyrano[3,2-a]carbazol-3-yl)-2-methylbutan-2-ol 5319215 13392 C22H25NO2 335.188529 1.3349 3.55 5.088 2 2 45.25 3 4 25 1 InChI=1S/C22H25NO2/c1-14-5-7-18-17(13-14)15-6-8-19-16(20(15)23-18)9-10-22(4,25-19)12-11-21(2,3)24/h5-10,13,23-24H,11-12H2,1-4H3 SLEYKBUTYBQPSN-UHFFFAOYSA-N Cc1ccc2c(c1)c1ccc3c(c1[nH]2)C=CC(O3)(C)CCC(O)(C)C NPC12841 n.a. 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid 101682251 UNPD69292 C75H80O40 1621.430412 -9.1557 5.31 0.931 35 20 619.17 30 11 115 3 InChI=1S/C75H80O40/c76-26-45-55(86)60(91)65(96)71(111-45)105-36-13-3-32(4-14-36)8-19-52(83)101-27-46-56(87)61(92)66(97)72(112-46)106-37-15-5-33(6-16-37)9-20-53(84)103-29-48-58(89)63(94)68(99)74(114-48)109-43-21-34(10-17-40(43)78)70-44(110-75-69(100)64(95)59(90)49(115-75)30-104-54(85)25-50(80)81)24-39-41(79)22-38(23-42(39)108-70)107-73-67(98)62(93)57(88)47(113-73)28-102-51(82)18-7-31-1-11-35(77)12-2-31/h1-24,45-49,55-69,71-76,86-100H,25-30H2,(H3-,77,78,79,80,81,82)/p+1/b19-8+,20-9+/t45-,46-,47-,48-,49-,55-,56-,57-,58-,59-,60+,61+,62+,63+,64+,65-,66-,67-,68-,69-,71-,72-,73-,74-,75-/m1/s1 DIBOOPKUGMVTHI-UHFPORIQSA-O OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(cc3)/C=C/C(=O)OC[C@H]3O[C@@H](Oc4cc(ccc4O)c4oc5cc(=[O+][C@@H]6O[C@H](COC(=CC=C7C=CC(=O)C=C7)O)[C@H]([C@@H]([C@H]6O)O)O)cc(c5cc4O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC128410 n.a. (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol 6857447 UNPD99668 29887 C28H48O2 416.3654308 2.6515 4.32 10.826 0 1 29.46 12 2 30 2 InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 WGVKWNUPNGFDFJ-DQCZWYHMSA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)cc(c2C)O NPC128425 n.a. UNPD37586 C20H31BrO 366.1558277 2.3864 3.44 7.194 1 1 20.23 2 4 22 1 InChI=1S/C20H31BrO/c1-18(17(21)12-22)8-7-15-13(10-18)4-5-16-19(15,2)9-6-14-11-20(14,16)3/h4,14-17,22H,5-12H2,1-3H3/t14-,15+,16+,17+,18+,19+,20+/m0/s1 VDXRCMLFWSJMDV-PIQGRLPUSA-N OC[C@H]([C@]1(C)CC[C@@H]2C(=CC[C@@H]3[C@]2(C)CC[C@@H]2[C@@]3(C)C2)C1)Br NPC128442 n.a. UNPD225287 C32H50O7 546.3556539 1.0847 4.21 3.937 7 3 113.29 5 5 39 0 InChI=1S/C32H50O7/c1-17(33)38-25-16-23-28(2,3)24(34)12-14-31(23,7)22-11-13-30(6)19(9-10-21(30)32(22,25)8)18-15-20(39-27(18)36)26(35)29(4,5)37/h10,18-20,22-23,25-27,35-37H,9,11-16H2,1-8H3/t18-,19-,20-,22+,23-,25+,26-,27+,30-,31+,32-/m0/s1 ZHTIIDCBCDNQFM-NRQJDKTFSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@@H]1C[C@H](O[C@H]1O)[C@@H](C(O)(C)C)O)(C)CCC(=O)C2(C)C NPC128443 n.a. UNPD67824 C62H94O22 1190.623675 -5.1804 5.86 3.752 22 5 273.74 18 10 84 2 InChI=1S/C62H94O22/c1-31-52(65)41(70-9)26-48(74-31)82-54-34(4)77-50(28-43(54)72-11)84-56-35(5)78-51(29-44(56)73-12)83-55-33(3)76-49(27-42(55)71-10)81-53-32(2)75-47(25-40(53)64)79-39-19-20-58(7)38(24-39)18-21-61(68)45(58)30-46(80-57(66)37-16-14-13-15-17-37)59(8)60(67,36(6)63)22-23-62(59,61)69/h13-18,31-35,39-56,64-65,67-69H,19-30H2,1-12H3/t31-,32-,33-,34-,35-,39+,40+,41-,42+,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,53-,54-,55-,56-,58+,59-,60-,61+,62-/m1/s1 AGOSNPVTDFUKSI-WUTQGBJGSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccccc2)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C NPC128448 n.a. UNPD212310 C20H18N4O3 362.1378904 -1.4758 2.89 3.981 7 2 94.85 4 4 27 0 InChI=1S/C20H18N4O3/c1-27-20(26)13-7-3-5-9-16(13)24-18(15-10-11-17(21)22-15)23-14-8-4-2-6-12(14)19(24)25/h2-9,15H,10-11H2,1H3,(H2,21,22)/t15-/m0/s1 YRDOREWIUUVFFE-HNNXBMFYSA-N COC(=O)c1ccccc1n1c(nc2c(c1=O)cccc2)[C@@H]1CCC(=N)N1 NPC12845 n.a. (1R,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 51394521 UNPD58471 30246 C15H26O 222.1983655 1.3641 3 4.476 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1 LHYHMMRYTDARSZ-KBUPBQIOSA-N CC1=C[C@H]2[C@@H](CC1)[C@](C)(O)CC[C@@H]2C(C)C NPC128455 n.a. UNPD163176 C27H49N7O17 743.3184931 -7.5973 1.79 -5.477 24 17 410.58 14 4 51 3 InChI=1S/C27H49N7O17/c1-6-27(45,5-37)21(24(46-6)50-20-10(34-26(30)31)13(39)9(33-25(28)29)14(40)17(20)43)51-22-11(32-2)15(41)19(8(4-36)48-22)49-23-18(44)16(42)12(38)7(3-35)47-23/h5-24,32,35-36,38-45H,3-4H2,1-2H3,(H4,28,29,33)(H4,30,31,34)/t6-,7+,8-,9-,10+,11-,12+,13-,14-,15+,16-,17+,18-,19+,20-,21-,22-,23-,24-,27+/m0/s1 HQXKELRFXWJXNP-ZFIKGNFMSA-N OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H]([C@@H]([C@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)NC NPC128457 n.a. 2-[[(1R,4aR,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-4-prop-2-enyl-6-(4-prop-2-enylphenoxy)phenol 442837 ZINC000004098759 7516 C33H44O4 504.3239599 1.9195 4.65 9.752 1 2 58.92 9 4 37 1 InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1 JKKWXFYURXPBFN-CLRSYFRZSA-N C=CCc1cc(Oc2ccc(cc2)CC=C)c(c(c1)O[C@]1(C)CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C)O NPC12846 n.a. 5321340 19962 C27H40O4 428.2926598 0.1427 3.99 4.416 4 0 52.6 0 6 31 0 InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-17,19-22,24H,5-14H2,1-4H3 GQJDMLOYAFRRDZ-UHFFFAOYSA-N CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CCC3C(C1CC2=O)(C)CCC(=O)C3)C NPC128484 n.a. UNPD171432 C35H52O14 696.3357063 -3.754 3.77 0.197 14 7 221.9 7 7 49 2 InChI=1S/C35H52O14/c1-16-28(24(38)26(40)31(43)46-16)49-32-27(41)25(39)29(23(14-36)48-32)47-18-5-10-34(15-37)17(13-18)3-4-22-21(34)6-9-33(2)20(7-11-35(22,33)44)19-8-12-45-30(19)42/h8,15-18,20-29,31-32,36,38-41,43-44H,3-7,9-14H2,1-2H3/t16-,17+,18+,20-,21+,22+,23-,24-,25-,26+,27-,28+,29-,31+,32-,33-,34-,35+/m1/s1 VLJUNXZPROHBEG-GATBSYMISA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](C)O[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CCOC1=O)C)C=O)O)O NPC12849 n.a. (2R)-2-(2-methylprop-1-enyl)-4-[(5R,9R,10R,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 56601655 UNPD204242 C30H42O3 450.3133952 3.829 4.43 7.312 3 0 43.37 2 5 33 1 InChI=1S/C30H42O3/c1-18(2)16-19-17-20(26(32)33-19)21-10-14-30(7)23-8-9-24-27(3,4)25(31)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,16-17,19,21-22,24H,9-15H2,1-7H3/t19-,21+,22+,24+,28-,29+,30-/m1/s1 RPPAVMFODBKIDO-HALKBXBMSA-N CC(=C[C@H]1OC(=O)C(=C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C NPC128494 n.a. 101687687 32375 C27H43NO2 413.3293796 -1.353 4.1 5.132 3 1 40.54 0 6 30 1 InChI=1S/C27H43NO2/c1-15-4-7-25-16(2)18-5-6-19-20(22(18)14-28(25)13-15)11-23-21(19)12-26(30)24-10-17(29)8-9-27(23,24)3/h15-25,29H,4-14H2,1-3H3/t15-,16?,17+,18-,19-,20-,21+,22-,23+,24-,25+,27-/m1/s1 MWBJDDYEYGDWCZ-DZBYKOEHSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@H](C)CC[C@H]2C1C)C NPC1285 n.a. 6710642 C27H43NO2 413.3293796 0.0108 4.1 5.845 3 2 41.49 0 6 30 1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20?,21?,22+,23+,24?,25+,26+,27-/m1/s1 KWVISVAMQJWJSZ-SNCAVQOYSA-N C[C@@H]1CC[C@@]2(NC1)O[C@@H]1C([C@@H]2C)[C@@]2([C@@H](C1)C1CC=C3[C@](C1CC2)(C)CC[C@@H](C3)O)C NPC128513 n.a. 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one 5491637 ZINC000014645993 41044 C17H14O7 330.0739528 -2.1512 2.56 0.624 1 3 105.45 3 3 24 0 InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)18)9-7-24-13-6-11(19)17(23-2)16(21)14(13)15(9)20/h3-7,18-19,21H,1-2H3 CCRPIWFQMLICCY-UHFFFAOYSA-N COc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)OC NPC128515 n.a. UNPD86064 C31H48O5 500.3501746 1.1517 4.32 8.435 5 1 72.83 5 5 36 1 InChI=1S/C31H48O5/c1-8-28(4)13-9-14-29(5)21(28)12-15-30(6)22-11-10-20-19(3)35-27(34)26(20)31(22,7)24(17-23(29)30)36-25(33)16-18(2)32/h18-19,21-24,32H,8-17H2,1-7H3/t18-,19-,21-,22-,23+,24-,28-,29-,30-,31+/m0/s1 YKTARPGVJCHEQJ-YMDJUAKCSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CCC1=C2C(=O)O[C@H]1C)C)OC(=O)C[C@@H](O)C)C)C NPC128538 n.a. (5R,9R,10R,13S,14S,17R)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one 51042542 UNPD154906 C24H36O2 356.2715304 1.8744 3.88 5.52 2 0 34.14 1 4 26 1 InChI=1S/C24H36O2/c1-15(25)16-9-13-24(6)18-7-8-19-21(2,3)20(26)11-12-22(19,4)17(18)10-14-23(16,24)5/h7,16-17,19H,8-14H2,1-6H3/t16-,17-,19-,22+,23-,24+/m0/s1 ZGWAMLWWZPWUEI-DYIMBGGFSA-N CC(=O)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C NPC128541 n.a. [(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate 44582751 ZINC000033830516 4738 C20H26O6 362.1729386 1.6283 3 1.159 6 2 93.06 4 2 26 0 InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-17-9-12(3)7-15(22)6-11(2)8-16-18(17)13(4)19(23)25-16/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-8+,12-7+,14-5-/t15-,16+,17+,18-/m0/s1 JZJVLLYTTWUPBF-CKHXMIEZSA-N C/C=C(\C(=O)O[C@@H]1C/C(=C/[C@@H](O)C/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C)/CO NPC128543 n.a. (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol 102508931 ZINC000095914269 C16H26O6 314.1729386 -0.6952 2.56 0.74 6 4 99.38 5 2 22 0 InChI=1S/C16H26O6/c1-9(2)11-5-3-10(4-6-11)8-21-16-15(20)14(19)13(18)12(7-17)22-16/h3,11-20H,1,4-8H2,2H3/t11-,12+,13+,14-,15+,16+/m0/s1 YUTAFQVKXLDYFG-RCZWDNKTSA-N OC[C@H]1O[C@@H](OCC2=CC[C@@H](CC2)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC128550 n.a. [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] acetate 21630934 ZINC000000388668 26111 C12H22O2 198.1619799 1.0354 2.56 3.951 2 0 26.3 3 1 14 0 InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12-/m0/s1 XHXUANMFYXWVNG-DLOVCJGASA-N C[C@H]1CC[C@H]([C@H](C1)OC(=O)C)C(C)C NPC128553 n.a. 2-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydroxychromen-4-one 14515885 UNPD37553 18290 C15H10O8 318.0375673 -3.2654 2.23 0.394 1 6 147.68 1 3 23 1 InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)9-4-8(18)10-11(19)12(20)13(21)14(22)15(10)23-9/h1-4,16-17,19-22H MRXFJHKMONZNHG-UHFFFAOYSA-N Oc1cc(ccc1O)c1cc(=O)c2c(o1)c(O)c(c(c2O)O)O NPC128563 n.a. 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 10721917 UNPD179826 C27H30O14 578.1635556 -5.1787 2.89 0.049 10 8 225.06 5 5 41 1 InChI=1S/C27H30O14/c1-9-17(31)20(34)22(36)26(37-9)41-25-21(35)18(32)10(2)38-27(25)40-24-19(33)16-14(30)7-13(29)8-15(16)39-23(24)11-3-5-12(28)6-4-11/h3-10,17-18,20-22,25-32,34-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,25+,26-,27-/m0/s1 IJXRVZWYGGTCEE-JRSUMJOSSA-N Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O NPC128575 n.a. (1R,3Z,5R,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-3-en-5-ol 6510283 UNPD141022 C15H24O 220.1827154 1.919 3 4.014 1 1 20.23 0 2 16 0 InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12-,13-,14-/m1/s1 DWUYGFWOANEJRE-PUHLDHRLSA-N C=C1CC[C@@H](O)/C(=C\C[C@@H]2[C@@H]1CC2(C)C)/C NPC128610 n.a. 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid 21604164 ZINC000059586713 29229 C18H24O14 464.1166054 -4.7763 1.9 -2.872 11 9 236.06 7 3 32 2 InChI=1S/C18H24O14/c19-4-18(28)5-30-17(14(18)25)29-3-9-11(22)12(23)13(24)16(32-9)31-8-2-6(15(26)27)1-7(20)10(8)21/h1-2,9,11-14,16-17,19-25,28H,3-5H2,(H,26,27)/t9-,11-,12+,13-,14+,16-,17-,18-/m1/s1 XCJSGXFVYBFHAN-MMMFZHIVSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC128614 n.a. UNPD19414 C27H34O10 518.2151973 0.1847 3.33 0.998 10 1 137.96 4 6 37 0 InChI=1S/C27H34O10/c1-23(2)14-10-15(28)26(5)13(25(14,4)16(36-23)11-17(29)33-6)7-8-24(3)19(12-9-18(30)34-21(12)31)35-22(32)20-27(24,26)37-20/h9,13-14,16,19-21,31H,7-8,10-11H2,1-6H3/t13-,14+,16-,19+,20-,21-,24+,25-,26+,27-/m1/s1 SAOLXGKDXTUSRH-CKUXUBMQSA-N COC(=O)C[C@H]1OC([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@H]3C1=CC(=O)O[C@H]1O)C)(C)C NPC128617 n.a. 101602034 UNPD31290 C19H28O4 320.1987594 0.9811 3.11 2.468 4 2 66.76 0 4 23 0 InChI=1S/C19H28O4/c1-10-11-5-6-13-18(4)12(7-8-19(13,9-11)14(10)20)17(2,3)15(21)23-16(18)22/h11-14,16,20,22H,1,5-9H2,2-4H3/t11-,12-,13+,14+,16-,18-,19-/m1/s1 QINXJSIKYUBGSE-INBXGFILSA-N C=C1[C@@H]2CC[C@@H]3[C@]([C@H]1O)(C2)CC[C@H]1[C@@]3(C)[C@H](O)OC(=O)C1(C)C NPC128622 n.a. (Z,2R)-2-sulfooxytetracos-17-en-3-ynoic acid 11123673 UNPD129901 C24H42O6S 458.2702101 -3.2549 3.33 8.508 6 2 109.28 20 0 31 2 InChI=1S/C24H42O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(25)26)30-31(27,28)29/h7-8,23H,2-6,9-20H2,1H3,(H,25,26)(H,27,28,29)/b8-7-/t23-/m1/s1 YDLFOQAKBQDMDP-XBKFQHLESA-N CCCCCC/C=C\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)O NPC128625 n.a. MOL005361 C56H92O25 1164.592768 -3.7778 4.87 3.008 25 14 400.43 20 8 81 3 InChI=1S/C56H92O25/c1-24(2)10-9-14-56(8,81-50-46(72)42(68)40(66)30(78-50)23-74-48-44(70)38(64)28(21-58)75-48)25-11-16-55(7)36(25)26(59)18-32-53(5)15-13-33(52(3,4)31(53)12-17-54(32,55)6)79-51-47(43(69)37(63)27(20-57)76-51)80-49-45(71)41(67)39(65)29(77-49)22-73-35(62)19-34(60)61/h10,25-33,36-51,57-59,63-72H,9,11-23H2,1-8H3,(H,60,61)/t25-,26+,27+,28+,29+,30+,31+,32+,33+,36-,37+,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48-,49-,50-,51-,53-,54+,55+,56-/m0/s1 UOFHLCPZXZURFL-RJBDEUDKSA-N OC[C@H]1O[C@@H](O[C@@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O)CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)CC(=O)O)[C@H]([C@@H]([C@H]1O)O)O NPC128626 n.a. 9-methyl-9-azabicyclo[3.3.1]nonan-3-one 11096 C9H15NO 153.1153641 -1.0435 2.23 0.426 2 0 20.31 0 2 11 0 InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3 RHWSKVCZXBAWLZ-UHFFFAOYSA-N O=C1CC2CCCC(C1)N2C NPC128634 n.a. 2-methyl-2-(4-methyl-3-propan-2-ylpent-3-en-1-ynyl)cyclobutan-1-one 590280 C14H20O 204.1514153 2.6295 2.89 3.796 1 0 17.07 1 1 15 0 InChI=1S/C14H20O/c1-10(2)12(11(3)4)6-8-14(5)9-7-13(14)15/h10H,7,9H2,1-5H3 RLMQWGSUQMGDGC-UHFFFAOYSA-N CC(C(=C(C)C)C#CC1(C)CCC1=O)C NPC128635 n.a. 5-hydroxy-2-(4-methoxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 44257882 C28H32O15 608.1741203 -5.4586 2.89 -1.097 11 9 245.29 7 5 43 2 InChI=1S/C28H32O15/c1-39-11-4-2-10(3-5-11)13-6-12(31)18-14(40-13)7-15(42-28-26(38)24(36)21(33)17(9-30)43-28)19(22(18)34)27-25(37)23(35)20(32)16(8-29)41-27/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16?,17?,20-,21-,23+,24+,25?,26?,27+,28-/m1/s1 QRQNIQMEGHMTGW-MNMACOOLSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O NPC128653 n.a. (3S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 7055705 UNPD89255 C27H46O 386.3548661 1.5548 4.32 10.518 1 1 20.23 5 4 28 1 InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22-,23-,24-,25-,26+,27-/m1/s1 HVYWMOMLDIMFJA-IAFPNTDASA-N CC(CCC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)C NPC128665 n.a. (2R,3R,4S,5S,6R)-2-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 101243335 UNPD195540 18994 C36H60O9 636.4237335 -1.217 4.43 4.405 9 7 160.07 5 6 45 1 InChI=1S/C36H60O9/c1-18(2)20-14-22(40)30-35(7)11-8-19-26(34(35,6)12-13-36(20,30)17-38)21(39)15-24-32(3,4)25(9-10-33(19,24)5)45-31-29(43)28(42)27(41)23(16-37)44-31/h8,18,20-31,37-43H,9-17H2,1-7H3/t20-,21-,22+,23+,24-,25-,26-,27+,28-,29+,30+,31-,33+,34-,35+,36+/m0/s1 ZFYXYRJUFCLSEA-NNZSUCFSSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@H]2C3=CC[C@]3([C@@]2(C)CC[C@@]2([C@@H]3[C@H](O)C[C@H]2C(C)C)CO)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC128668 n.a. (2R,3R,4S,5S,6R)-2-[[(1R,2R,4aS,5S,8S,8aR)-5,8-dihydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 20055915 ZINC000038143701 C21H38O10 450.2464974 -3.8135 2.67 -0.929 10 8 180.3 5 3 31 1 InChI=1S/C21H38O10/c1-19(2,28)10-4-7-21(9-23)12(24)5-6-20(3,29)17(21)16(10)31-18-15(27)14(26)13(25)11(8-22)30-18/h10-18,22-29H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20+,21+/m1/s1 WYZMMUAUJZZQCB-QGLHYGDASA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@H]2[C@@](C)(O)CC[C@@H]3O)CO)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC128678 n.a. 3-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxybenzene-1,2-diol 15939757 UNPD113435 C16H16O5 288.0997736 -1.5601 2.67 1.792 0 3 79.15 2 3 21 0 InChI=1S/C16H16O5/c1-20-13-5-4-12(15(18)16(13)19)10-6-9-2-3-11(17)7-14(9)21-8-10/h2-5,7,10,17-19H,6,8H2,1H3/t10-/m0/s1 OPRVJOGZFPVPRP-JTQLQIEISA-N COc1ccc(c(c1O)O)[C@@H]1COc2c(C1)ccc(c2)O NPC12869 n.a. UNPD83372 C21H36O8 416.2410181 -2.195 2.89 -0.026 8 6 139.84 4 3 29 1 InChI=1S/C21H36O8/c1-10-5-6-13(23)21(4)8-7-11(20(2,3)27)18(14(10)21)29-19-17(26)16(25)15(24)12(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15-,16+,17-,18-,19+,21-/m1/s1 KQYUGTYAOSWTGY-VAKMVNQMSA-N OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CC[C@]3([C@@H]2C(=C)CC[C@@H]3O)C)C(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC128690 n.a. UNPD123432 C23H28O10 464.1682471 -3.2012 2.89 0.937 5 5 147.3 6 4 33 0 InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19-,20-,21-,22-,23+/m0/s1 ZNWIOJJMPZWSQO-XVRIXCNISA-N OC[C@@H]1O[C@@H](Oc2cc(O)cc3c2CC[C@H](O3)c2ccc(c(c2)OC)OC)[C@H]([C@H]([C@H]1O)O)O NPC128716 n.a. ZINC000095911749 C22H24O5 368.1623739 0.7625 3.33 3.238 1 1 64.99 5 3 27 0 InChI=1S/C22H24O5/c1-13(2)5-6-14-9-17-21(11-20(14)26-4)27-12-18(22(17)24)16-8-7-15(25-3)10-19(16)23/h5,7-11,18,23H,6,12H2,1-4H3/t18-/m1/s1 RDSJBMMQOCZNLR-GOSISDBHSA-N COc1cc2OC[C@@H](C(=O)c2cc1CC=C(C)C)c1ccc(cc1O)OC NPC128726 n.a. (1R,2R,3S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol 21626089 UNPD191889 C10H18O2 170.1306798 0.1769 2.34 1.922 2 2 40.46 0 2 12 0 InChI=1S/C10H18O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10+/m0/s1 AYEOSGBMQHXVER-OKJYPTKPSA-N O[C@H]1[C@@H](O)[C@@]2(C([C@H]1CC2)(C)C)C NPC128731 n.a. UNPD58024 C19H24O6 348.1572885 0.206 2.89 0.505 6 1 89.9 1 3 25 0 InChI=1S/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5-/t11-,15+,16+,17-,19+/m1/s1 OFFWLZVJUHOBDO-YGPPWILHSA-N O=C1C[C@@H](C/C=C/2\C(=O)O[C@@H](C[C@]3(O[C@@H](C1)C(=O)C3)C)[C@@H]2O)C(=C)C NPC128737 n.a. [(2R,3R,4R)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 13831071 UNPD148407 C37H30O17 746.1482995 -6.6533 3.66 0.453 3 13 307.75 6 7 54 1 InChI=1S/C37H30O17/c38-15-8-20(42)28-27(9-15)52-34(13-4-22(44)31(49)23(45)5-13)36(54-37(51)14-6-24(46)32(50)25(47)7-14)30(28)29-21(43)11-18(40)16-10-26(48)33(53-35(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,26,30,33-34,36,38-50H,10H2/t26-,30+,33+,34+,36+/m0/s1 ASOODBVVZLZXTM-MHHZBQAMSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)c1cc(O)c(c(c1)O)O NPC128760 n.a. 441905 ZINC000252474477 C41H68O14 784.4609069 -3.3674 4.43 2.897 14 9 228.22 7 8 55 2 InChI=1S/C41H68O14/c1-35(2)24(53-34-30(26(46)21(45)17-51-34)54-33-29(49)28(48)27(47)22(16-42)52-33)9-11-41-18-40(41)13-12-37(5)32(39(7)10-8-25(55-39)36(3,4)50)20(44)15-38(37,6)23(40)14-19(43)31(35)41/h19-34,42-50H,8-18H2,1-7H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,37+,38-,39+,40-,41+/m0/s1 FVFSMBDVZVUETN-BQAOMNQWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC128766 n.a. UNPD59637 C28H37NO12 579.2315756 -2.9574 3.11 0.141 11 5 184.68 10 4 41 1 InChI=1S/C28H37NO12/c1-5-16-18(9-15-8-17-14(10-29(15)13(2)31)6-7-20(37-3)22(17)32)19(26(36)38-4)12-39-27(16)41-28-25(35)24(34)23(33)21(11-30)40-28/h5-7,12,15-16,18,21,23-25,27-28,30,32-35H,1,8-11H2,2-4H3/t15-,16+,18-,21-,23-,24+,25-,27-,28+/m0/s1 OHUCUHDXLDDNMK-YQWNMZROSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@@H]1Cc2c(CN1C(=O)C)ccc(c2O)OC)C(=O)OC)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O NPC128779 n.a. ZINC000082960363 C11H20N2O2 212.1524779 1.6517 2.23 1.461 4 2 65.18 2 1 15 0 InChI=1S/C11H20N2O2/c1-6(2)7-9(14)13-8(10(15)12-7)11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m1/s1 VURRRCSZDGSKAF-HTQZYQBOSA-N CC([C@H]1N=C(O)[C@@H](N=C1O)C(C)(C)C)C NPC128792 n.a. [(2S)-2,3-dihydroxypropyl] 3,4,5-trihydroxybenzoate 51543740 UNPD51938 C10H12O7 244.0583027 -2.4198 1.79 -1.058 4 5 127.45 5 1 17 0 InChI=1S/C10H12O7/c11-3-6(12)4-17-10(16)5-1-7(13)9(15)8(14)2-5/h1-2,6,11-15H,3-4H2/t6-/m0/s1 PDEQYQCQYAQJPN-LURJTMIESA-N OC[C@@H](COC(=O)c1cc(O)c(c(c1)O)O)O NPC12880 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 11968513 15511 C65H106O32 1398.666721 -8.5891 5.09 -0.554 32 19 512.2 18 11 97 3 InChI=1S/C65H106O32/c1-25-36(71)43(78)52(96-54-45(80)37(72)28(70)22-86-54)58(88-25)95-51-40(75)30(20-67)90-57(49(51)84)94-50-31(21-68)91-55(48(83)44(50)79)93-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6)59(85)97-56-47(82)42(77)39(74)32(92-56)23-87-53-46(81)41(76)38(73)29(19-66)89-53/h8,25,27-58,66-84H,9-24H2,1-7H3/t25-,27?,28-,29+,30+,31+,32+,33?,34?,35?,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52+,53+,54-,55-,56-,57-,58-,61?,62?,63?,64?,65?/m0/s1 QXOPCHBTKAUURV-GVVMTSDMSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O NPC128800 n.a. 2-methyl-6-(4-methylcyclohex-3-en-1-yl)hept-2-en-4-one 5315437 23763 C15H24O 220.1827154 2.3424 3 4.38 1 0 17.07 4 1 16 0 InChI=1S/C15H24O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9,13-14H,6-8,10H2,1-4H3 JMKIZKOSXIDGGX-UHFFFAOYSA-N CC(=CC(=O)CC(C1CCC(=CC1)C)C)C NPC128833 n.a. (2S,3R,4S,5S,6R)-2-[(6a-hydroxy-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 11972397 12755 C22H24O10 448.136947 -3.3512 2.78 0.296 6 5 147.3 4 5 32 0 InChI=1S/C22H24O10/c1-28-10-3-5-13-15(6-10)31-20-12-4-2-11(7-14(12)29-9-22(13,20)27)30-21-19(26)18(25)17(24)16(8-23)32-21/h2-7,16-21,23-27H,8-9H2,1H3/t16-,17-,18+,19-,20?,21-,22?/m1/s1 XGOMWYMWTMHUAG-VYXKXMGRSA-N OC[C@H]1O[C@@H](Oc2ccc3c(c2)OCC2(C3Oc3c2ccc(c3)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC128842 n.a. UNPD10823 C32H47NO8 573.3301675 -1.4785 3.99 2.711 9 4 136.76 3 7 41 0 InChI=1S/C32H47NO8/c1-6-17(3)26(35)40-24-23-18(15-33-14-16(2)7-10-22(33)29(23,5)37)19-13-31-21(32(19,39)25(24)34)9-8-20-28(31,4)11-12-30(20,38)27(36)41-31/h6,16,18-25,34,37-39H,7-15H2,1-5H3/b17-6-/t16-,18-,19-,20-,21+,22-,23+,24+,25-,28-,29+,30-,31+,32-/m0/s1 IYZYKWQSJTULSG-WYGFDJJLSA-N C/C=C(\C(=O)O[C@H]1[C@H](O)[C@]2(O)[C@H]([C@H]3[C@H]1[C@](C)(O)[C@H]1N(C3)C[C@H](CC1)C)C[C@]13[C@H]2CC[C@H]2[C@]3(C)CC[C@]2(C(=O)O1)O)/C NPC128851 n.a. 46184316 UNPD194511 C36H54O3 534.4072956 5.8428 5.09 10.565 3 0 43.37 10 3 39 1 InChI=1S/C36H54O3/c1-25(2)13-11-15-28(7)16-17-29-24-33(8,9)39-31-23-30(37)36(20-18-27(5)6)32(38)35(29,31)22-21-34(36,10)19-12-14-26(3)4/h13-14,16,18,23,29H,11-12,15,17,19-22,24H2,1-10H3/b28-16+/t29-,34-,35+,36+/m0/s1 VQYDFTBIHSSFEQ-RPVCVHJASA-N C/C(=C\C[C@H]1CC(C)(C)OC2=CC(=O)[C@@]3(C(=O)[C@]12CC[C@]3(C)CCC=C(C)C)CC=C(C)C)/CCC=C(C)C NPC128855 n.a. 442943 C15H20N2O2 260.1524779 -1.8916 2.67 -0.141 4 1 43.78 0 4 19 0 InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/t10-,11+,12-,14+/m0/s1 AOOCSKCGZYCEJX-KZVDOYCCSA-N O[C@H]1CCN2[C@H](C1)[C@@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2 NPC128882 n.a. (3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,8-diol 9934518 C30H48O4 472.35526 0.5978 4.32 6.242 4 4 80.92 2 5 34 1 InChI=1S/C30H48O4/c1-25(2)13-14-30(18-32)20(15-25)19-7-8-22-26(3)11-10-23(33)27(4,17-31)21(26)9-12-28(22,5)29(19,6)16-24(30)34/h7-8,20-21,23-24,31-34H,9-18H2,1-6H3/t20-,21+,23-,24-,26-,27-,28+,29+,30+/m0/s1 OPSZVQDEAMFHOU-GOWYVUGUSA-N OC[C@@]12CCC(C[C@H]2C2=CC=C3[C@@]([C@@]2(C[C@@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)(C)C NPC128897 n.a. UNPD228967 C22H30O7 406.1991533 1.7559 3.11 1.89 7 1 94.59 3 3 29 0 InChI=1S/C22H30O7/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(24)27-20)11-18-22(5,28-18)10-9-17(12)29-25/h8,16-20,25H,1,3,6-7,9-11H2,2,4-5H3/b13-8+/t16-,17-,18+,19+,20-,22+/m1/s1 GFWUCUVAEYBQOX-ACUDDUCFSA-N OO[C@@H]1CC[C@]2(C)O[C@H]2C[C@H]2[C@H]([C@H](/C(=C/CCC1=C)/C)OC(=O)C)OC(=O)C2=C NPC128899 n.a. 4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde 15715950 UNPD68599 41110 C10H12O3 180.0786442 1.0813 2.23 1.829 3 1 54.37 1 1 13 0 InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h4-5,12H,1-3H3 COUDKMJLVVETJL-UHFFFAOYSA-N O=CC1=C(C)C(=O)C(=CC1(C)C)O NPC128903 n.a. 2-(1,2-dimethoxy-5,6-dihydronaphtho[2,1-f][1,3]benzodioxol-4-yl)-N,N-dimethylethanamine 5321909 ZINC000033833999 21231 C21H25NO4 355.1783583 0.2035 3.22 3.117 1 0 40.16 5 4 26 0 InChI=1S/C21H25NO4/c1-22(2)8-7-14-10-19(23-3)21(24-4)20-15(14)6-5-13-9-17-18(11-16(13)20)26-12-25-17/h9-11H,5-8,12H2,1-4H3 APPBPYQMDXDRJX-UHFFFAOYSA-N COc1cc(CCN(C)C)c2c(c1OC)c1cc3OCOc3cc1CC2 NPC128907 n.a. ZINC000095910217 C26H30O13 550.168641 -3.2243 2.89 -0.123 12 6 201.67 10 4 39 2 InChI=1S/C26H30O13/c1-35-24(34)15-11-36-25(39-26-23(33)22(32)21(31)17(10-28)38-26)19-13(9-27)8-16(20(15)19)37-18(30)7-4-12-2-5-14(29)6-3-12/h2-8,11,16-17,19-23,25-29,31-33H,9-10H2,1H3/b7-4+/t16-,17+,19-,20+,21-,22+,23-,25+,26-/m1/s1 ABYPZHZWILXERF-OQGFTUNZSA-N OC[C@@H]1O[C@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@H]3OC(=O)/C=C/c2ccc(cc2)O)CO)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC128909 n.a. UNPD56752 C30H51NO8S 584.3257136 -1.7552 3.66 3.912 9 5 179.09 8 4 40 0 InChI=1S/C30H51NO8S/c1-17(19(3)27(35)31-12-13-40(37,38)39)6-7-18(2)23-15-24(33)26-21-14-25(34)30(36)16-20(32)8-11-29(30,5)22(21)9-10-28(23,26)4/h6-7,17-26,32-34,36H,8-16H2,1-5H3,(H,31,35)(H,37,38,39)/p-1/b7-6+/t17-,18-,19-,20+,21-,22+,23-,24+,25-,26-,28-,29-,30+/m1/s1 VCYYOBJSLQXFGK-ZRXMCPSASA-M O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1[C@@H](O)C[C@@H]2[C@@H](/C=C/[C@H]([C@H](C(=NCCS(=O)(=O)O)[O-])C)C)C)C)C NPC128915 n.a. UNPD84594 C45H48N2O17 888.2952981 -2.1853 4.32 4.608 19 2 259.57 13 7 64 2 InChI=1S/C45H48N2O17/c1-22-23(2)38(52)62-35-32(51)36(63-40(54)28-15-11-17-46-19-28)44(21-57-24(3)48)37(60-26(5)50)33(59-25(4)49)30-34(61-39(53)27-13-9-8-10-14-27)45(44,43(35,7)56)64-42(30,6)20-58-41(55)29-16-12-18-47-31(22)29/h8-19,22-23,30,32-37,51,56H,20-21H2,1-7H3/t22-,23-,30+,32-,33+,34+,35-,36-,37+,42-,43-,44-,45-/m0/s1 VPHAQFZCRNMBDW-UUJOAVNFSA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@]34[C@@]([C@@H]1OC(=O)C)(COC(=O)C)[C@@H](OC(=O)c1cccnc1)[C@H]([C@@H]([C@]4(C)O)OC(=O)[C@H]([C@@H](c1c(C(=O)OC[C@]2(C)O3)cccn1)C)C)O NPC12893 n.a. 14193398 8515 C22H30O5 374.2093241 0.4547 3.33 1.674 5 1 80.67 2 4 27 0 InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-16(24)20(3,4)15(21)10-17(25)22(14,18(11)26)19(13)27-12(2)23/h13-15,17,19,25H,1,6-10H2,2-5H3 LSUXOKVMORWDLT-UHFFFAOYSA-N CC(=O)OC1C2CCC3C1(C(O)CC1C3(C)CCC(=O)C1(C)C)C(=O)C2=C NPC128932 n.a. (Z)-4-[(1S,4R,6S)-2,2,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one 71654867 UNPD221356 C19H32O7 372.2148034 -0.9157 2.78 1.762 7 4 116.45 5 2 26 0 InChI=1S/C19H32O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10,12-18,20,22-24H,7-9H2,1-4H3/b6-5-/t10-,12+,13+,14+,15+,16-,17+,18+/m0/s1 NSDJVCFZKFOLGV-WWQUKUJDSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H](C)[C@H](C(C2)(C)C)/C=C\C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC128936 n.a. 11020886 ZINC000015161001 28790 C15H24O2 236.17763 1.2913 2.89 2.003 2 1 29.46 1 3 17 0 InChI=1S/C15H24O2/c1-9(2)15-8-7-14(4,17-15)11-6-5-10(3)12(11)13(15)16/h9,11,13,16H,5-8H2,1-4H3/t11-,13+,14-,15-/m1/s1 OPAPNRSNRRMTSU-FAAHXZRKSA-N CC1=C2[C@H](O)[C@@]3(CC[C@]([C@@H]2CC1)(O3)C)C(C)C NPC128940 n.a. (4S,4aR,5S,8aR)-4-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran 5320501 ZINC000033833278 16997 C16H24O2 248.17763 0.7708 3 4.11 1 0 22.37 1 3 18 0 InChI=1S/C16H24O2/c1-10-9-18-13-8-12-7-5-6-11(2)16(12,3)15(17-4)14(10)13/h9,11-12,15H,5-8H2,1-4H3/t11-,12+,15+,16+/m0/s1 JRLLKNNCOWNIBL-UAXWRAGISA-N CO[C@@H]1c2c(C)coc2C[C@@H]2[C@@]1(C)[C@@H](C)CCC2 NPC128983 n.a. (3R,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 36688829 ZINC000001595958 C20H22O6 358.1416384 -0.9121 3 2.415 2 2 85.22 6 3 26 0 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15-/m1/s1 MATGKVZWFZHCLI-HUUCEWRRSA-N COc1cc(ccc1O)C[C@H]1C(=O)OC[C@H]1Cc1ccc(c(c1)OC)O NPC128986 n.a. 101937241 UNPD104715 C46H70O18 910.4562154 -3.9616 4.54 0.307 18 8 261.98 9 9 64 2 InChI=1S/C46H70O18/c1-19-9-12-46(57-17-19)20(2)32-28(64-46)15-27-25-8-7-23-13-24(49)14-31(45(23,6)26(25)10-11-44(27,32)5)61-43-40(35(52)30(18-56-43)59-22(4)48)63-42-38(55)39(33(50)21(3)58-42)62-41-37(54)36(53)34(51)29(16-47)60-41/h7,20-21,24-43,47,49-55H,1,8-18H2,2-6H3/t20-,21-,24+,25+,26-,27-,28-,29+,30-,31+,32-,33-,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+/m0/s1 FOJJQYKXSZXXDL-UUHCRPJRSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)OC(=O)C)O[C@@H]3C[C@H](O)CC4=CC[C@@H]5[C@@H]([C@@]34C)CC[C@]3([C@H]5C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CCC(=C)CO3)C)O[C@H]([C@@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC128987 n.a. 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 871 23629 C18H32O16 504.1690349 -6.0072 1.68 -5.629 16 11 268.68 7 3 34 2 InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2 FYGDTMLNYKFZSV-UHFFFAOYSA-N OCC1OC(OC2C(CO)OC(C(C2O)O)O)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O NPC128988 n.a. (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxy-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 5282153 ZINC000004654808 C27H26O18 638.111914 -5.6342 2.45 -1.298 13 10 299.66 7 5 45 2 InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 PBBVWJQPAZYQDB-DBFWEQBMSA-N OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O NPC128999 n.a. 2-[(3S)-3,4-dihydroxy-2-oxo-1H-indol-3-yl]acetonitrile 60156057 UNPD225113 C10H8N2O3 204.0534921 -1.2176 2.01 -0.022 4 3 96.84 1 2 15 0 InChI=1S/C10H8N2O3/c11-5-4-10(15)8-6(12-9(10)14)2-1-3-7(8)13/h1-3,13,15H,4H2,(H,12,14)/t10-/m0/s1 MAPBAOFPTURBNK-JTQLQIEISA-N N#CC[C@@]1(O)C(=Nc2c1c(O)ccc2)O NPC129 n.a. [[(2R,3S,4S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate 12358859 UNPD121841 C9H16N3O14P3 482.9845121 -2.8837 0.25 -4.722 17 8 298.62 8 2 29 2 InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m1/s1 PCDQPRRSZKQHHS-GVYWOMJSSA-N O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@@H]([C@H]1O)n1ccc(=N)nc1O NPC129002 n.a. (9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid 10459879 UNPD164350 19732 C30H18O10 538.0899968 -2.8514 3.66 2.878 6 6 189.66 3 6 40 1 InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22+ JPMRHWLJLNKRTJ-SZPZYZBQSA-N Oc1cccc2c1C(=O)c1c([C@H]2[C@@H]2c3cccc(c3C(=O)c3c2cc(cc3O)C(=O)O)O)cc(cc1O)C(=O)O NPC129026 n.a. 2,6,8-trihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 5321889 UNPD18254 32046 C19H18O11 422.0849114 -4.006 2.34 -1.457 6 7 186.37 3 4 30 1 InChI=1S/C19H18O11/c20-5-11-14(24)16(26)17(27)19(29-11)30-18-7(22)1-2-9-13(18)15(25)12-8(23)3-6(21)4-10(12)28-9/h1-4,11,14,16-17,19-24,26-27H,5H2/t11-,14-,16+,17-,19+/m1/s1 DVSQCSWGWGGAPQ-GPRNFGOXSA-N OC[C@H]1O[C@@H](Oc2c(O)ccc3c2c(=O)c2c(o3)cc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC129039 n.a. methyl 2-(2-nitrophenyl)acetate 520464 C9H9NO4 195.0531578 0.7061 1.9 2.444 2 0 69.44 4 1 14 0 InChI=1S/C9H9NO4/c1-14-9(11)6-7-4-2-3-5-8(7)10(12)13/h2-5H,6H2,1H3 SWMFAAPTSMVULA-UHFFFAOYSA-N COC(=O)Cc1ccccc1N(=O)=O NPC129047 n.a. ZINC000070454549 C8H6O3 150.0316941 0.4431 2.01 0.283 3 0 43.37 0 2 11 0 InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-3,6H,4H2/t6-/m1/s1 LCMVWZCQKTZBFZ-ZCFIWIBFSA-N O=C1OC(=O)[C@H]2C1=CC=CC2 NPC129075 n.a. (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 6453932 7805 C41H66O12 750.4554276 -0.8533 4.65 6.65 12 7 195.6 6 7 53 3 InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24-,25?,26-,27+,28+,29-,30+,31-,32-,33-,34+,38+,39-,40-,41+/m1/s1 GXWUEMSASMVWKO-GNLHUFSQSA-N OC[C@H]1O[C@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC129078 n.a. UNPD131793 C53H86O23 1090.555989 -4.6246 4.76 3.627 23 14 374.13 13 9 76 3 InChI=1S/C53H86O23/c1-21(2)22-10-15-53(48(68)76-46-39(64)34(59)32(57)26(72-46)20-69-44-41(66)36(61)42(25(19-55)71-44)74-47-40(65)35(60)37(62)43(67)75-47)17-16-51(6)23(30(22)53)8-9-28-50(5)13-12-29(49(3,4)27(50)11-14-52(28,51)7)73-45-38(63)33(58)31(56)24(18-54)70-45/h22-47,54-67H,1,8-20H2,2-7H3/t22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45-,46-,47+,50-,51+,52+,53-/m0/s1 NEKMEPXPGFZYIM-MXXSIUBSSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@H](C5(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC129081 n.a. 5-[2-(3-hydroxyphenyl)ethyl]-2,4-bis[(4-hydroxyphenyl)methyl]-3-methoxyphenol 102316583 ZINC000013380123 C29H28O5 456.193674 -0.8558 4.1 6.879 0 4 90.15 8 4 34 1 InChI=1S/C29H28O5/c1-34-29-26(16-20-6-11-23(30)12-7-20)22(10-5-19-3-2-4-25(32)15-19)18-28(33)27(29)17-21-8-13-24(31)14-9-21/h2-4,6-9,11-15,18,30-33H,5,10,16-17H2,1H3 SBOBGRMLQLRGGQ-UHFFFAOYSA-N COc1c(Cc2ccc(cc2)O)c(CCc2cccc(c2)O)cc(c1Cc1ccc(cc1)O)O NPC129082 n.a. 100973317 UNPD130639 C38H56O4 576.4178603 1.726 5.2 12.933 4 0 44.76 4 7 42 1 InChI=1S/C38H56O4/c1-23-14-19-38-21-20-37(7)31(30(38)24(23)2)26(41-33(38)40-8)22-28-35(5)17-16-29(42-32(39)25-12-10-9-11-13-25)34(3,4)27(35)15-18-36(28,37)6/h9-13,23-24,26-31,33H,14-22H2,1-8H3/t23-,24+,26-,27+,28-,29-,30+,31+,33-,35+,36-,37-,38+/m1/s1 WCYCUUGSIMSHLH-FBJGBLQDSA-N CO[C@@H]1O[C@@H]2C[C@@H]3[C@@]4(C)CC[C@H](C([C@@H]4CC[C@]3([C@]3([C@@H]2[C@H]2[C@]1(CC[C@H]([C@@H]2C)C)CC3)C)C)(C)C)OC(=O)c1ccccc1 NPC129085 n.a. (3S)-3-methylpentanoic acid 642230 UNPD65874 C6H12O2 116.0837296 -0.3083 1.9 1.819 2 1 37.3 3 0 8 0 InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1 IGIDLTISMCAULB-YFKPBYRVSA-N C[C@@H](CC)CC(=O)O NPC129088 n.a. UNPD222006 C25H24O12 516.1267762 -2.3865 2.89 1.085 8 7 211.28 9 3 37 1 InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/t19-,20-,23-,25+/m1/s1 KRZBCHWVBQOTNZ-BBLPPJRLSA-N O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O NPC129097 n.a. (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid 11278066 UNPD184169 C20H30O2 302.2245802 2.2469 3.44 6.452 2 1 37.3 5 2 22 1 InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,16-17H,1-3,7-13H2,4-5H3,(H,21,22)/t16-,17+,19+,20-/m0/s1 JEGUVXRNDRXUDN-CUDHKJQZSA-N C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O NPC12910 n.a. UNPD97324 C50H80O24 1064.503953 -6.9058 4.32 -2.321 24 13 372.36 11 10 74 3 InChI=1S/C50H80O24/c1-18-7-8-50(66-16-18)19(2)32-27(74-50)10-23-21-6-5-20-9-26(24(54)12-48(20,3)22(21)11-31(56)49(23,32)4)67-45-40(64)37(61)41(30(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)28(13-51)68-46)42(35(59)29(14-52)69-47)72-44-38(62)33(57)25(55)17-65-44/h18-30,32-47,51-55,57-64H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,32-,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1 PDWCKNXABYZQOJ-PQTBHURVSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@H]4[C@H]([C@]3(C[C@H]2O)C)CC(=O)[C@]2([C@@H]4C[C@@H]3[C@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC129105 n.a. 2-hydroxy-5-methoxy-3-nonadecylcyclohexa-2,5-diene-1,4-dione 5318479 ZINC000095912369 11172 C26H44O4 420.3239599 -5.7383 3.88 10.678 4 1 63.6 19 1 30 2 InChI=1S/C26H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)23(27)21-24(30-2)26(22)29/h21,28H,3-20H2,1-2H3 SUAQMIMGKZVLBE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC NPC129111 n.a. (2,4a,9-trimethyl-4,9a-dihydro-3H-oxazino[6,5-b]indol-6-yl) N-methylcarbamate 520214 7379 C15H21N3O3 291.1582915 0.9837 2.45 2.384 3 1 57.53 2 3 21 0 InChI=1S/C15H21N3O3/c1-15-7-8-17(3)21-13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) CNBHDDBNEKKMJH-UHFFFAOYSA-N CN=C(Oc1ccc2c(c1)C1(C)CCN(OC1N2C)C)O NPC129144 n.a. 5316735 705 C15H20O3 248.1412445 -0.4655 2.78 2.209 2 1 50.44 1 3 18 0 InChI=1S/C15H20O3/c1-7(2)9-5-12(16)11-6-18-15-13(11)10(9)4-8(3)14(15)17/h6-10,14,17H,4-5H2,1-3H3 VIULXZNWHKRQPB-UHFFFAOYSA-N CC(C1CC(=O)c2c3C1CC(C)C(c3oc2)O)C NPC129159 n.a. UNPD182712 C41H66O12 750.4554276 -0.8533 4.65 6.65 12 7 195.6 6 7 53 3 InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(30(46)29(45)24(19-42)51-34)53-33-31(47)28(44)23(43)20-50-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34-,38-,39-,40-,41-/m1/s1 PDCALJUWWJEWKR-JOGRUJQXSA-N OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3CC=C3[C@@]2(C)CC[C@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O NPC129170 n.a. UNPD109600 C20H28O3 316.2038448 0.5744 3.33 4.051 3 2 57.53 1 3 23 0 InChI=1S/C20H28O3/c1-18(2)10-13(21)11-20(5)15-7-6-12(19(3,4)23)8-14(15)16(22)9-17(18)20/h6-8,13,17,21,23H,9-11H2,1-5H3/t13-,17+,20+/m0/s1 GJDMPFGJASWYCV-WSXQUGQNSA-N O[C@H]1CC(C)(C)[C@@H]2[C@@](C1)(C)c1ccc(cc1C(=O)C2)C(O)(C)C NPC12918 n.a. methyl (E)-2-[(3S,5'S,6'R,7'S,8'aS)-6'-ethyl-2-oxo-5'-(2-oxopropyl)spiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate 50993825 UNPD180045 C25H32N2O5 440.2311221 -1.1018 3.44 3.237 7 1 88.43 7 4 32 0 InChI=1S/C25H32N2O5/c1-5-16-17(18(14-31-3)23(29)32-4)13-22-25(10-11-27(22)21(16)12-15(2)28)19-8-6-7-9-20(19)26-24(25)30/h6-9,14,16-17,21-22H,5,10-13H2,1-4H3,(H,26,30)/b18-14+/t16-,17+,21+,22+,25+/m1/s1 VWNYHBABHBBFQC-KEBVZHCUSA-N CO/C=C(\[C@H]1C[C@@H]2N([C@H]([C@@H]1CC)CC(=O)C)CC[C@]12C(=Nc2c1cccc2)O)/C(=O)OC NPC129180 n.a. 3-[[(3S,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid 44256897 C24H22O15 552.1115201 -4.3445 2.45 -1.237 9 10 243.9 8 4 39 1 InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p+1/t16?,20-,21?,22?,24-/m1/s1 FNFHDAUGLIPVPU-AEQHLJTPSA-O OC(=O)CC(=O)OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)C(C([C@@H]1O)O)O NPC129184 n.a. (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol 5317004 6696 C20H30O11 446.1788118 -3.6472 2.45 -0.771 10 7 178.53 7 3 31 1 InChI=1S/C20H30O11/c1-9-13(22)15(24)17(26)20(30-9)29-8-12-14(23)16(25)18(27)19(31-12)28-7-6-10-2-4-11(21)5-3-10/h2-5,9,12-27H,6-8H2,1H3/t9-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1 GPUIKDUUKCQMNA-XXGVTNRTSA-N Oc1ccc(cc1)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC129185 n.a. 5-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 101406316 UNPD113240 C27H30O15 594.1584703 -5.8671 2.78 -1.616 11 10 256.29 6 5 42 2 InChI=1S/C27H30O15/c28-7-15-19(33)21(35)23(37)26(40-15)18-14(41-27-24(38)22(36)20(34)16(8-29)42-27)6-12(32)17-11(31)5-13(39-25(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-24,26-30,32-38H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27-/m1/s1 HHRPSKAYQPDDGQ-WIQAIWCDSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O NPC12920 n.a. 5-hydroxy-2-(4-hydroxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 53317532 UNPD36423 C22H22O11 462.1162115 -4.0233 2.67 0.699 7 6 175.37 5 4 33 1 InChI=1S/C22H22O11/c1-30-21-17(27)15-12(25)6-11(31-22-19(29)18(28)16(26)14(8-23)33-22)7-13(15)32-20(21)9-2-4-10(24)5-3-9/h2-7,14,16,18-19,22-26,28-29H,8H2,1H3/t14-,16-,18+,19-,22-/m1/s1 FQKGNOGAGLOTLV-UKWZQOBBSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC129206 n.a. (3S,4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol 11876269 20695 C30H50O 426.3861662 3.4636 4.65 11.352 1 1 20.23 0 5 31 1 InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23-,24+,27+,28+,29+,30-/m1/s1 GGGUGZHBAOMSFJ-ICBLDTAPSA-N O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C NPC129208 n.a. ZINC000014697300 C25H26O6 422.1729386 -1.5522 3.55 4.328 1 3 88.38 6 4 31 0 InChI=1S/C25H26O6/c1-29-19-11-16(7-6-15-4-3-5-18(26)10-15)20-14-22(28)25(31-23(20)13-19)17-8-9-21(27)24(12-17)30-2/h3-5,8-13,22,25-28H,6-7,14H2,1-2H3/t22-,25+/m0/s1 ROBJEENLSUOGLU-WIOPSUGQSA-N COc1cc2O[C@@H]([C@H](Cc2c(c1)CCc1cccc(c1)O)O)c1ccc(c(c1)OC)O NPC129221 n.a. 10652212 UNPD56681 C38H44N2O10 688.2995956 -3.9929 4.32 5.939 8 3 156.58 12 6 50 2 InChI=1S/C38H44N2O10/c1-7-36(3,44)35(43)39-29-14-11-19-40(29)33(42)32-30(23-12-9-8-10-13-23)38(24-15-17-25(46-4)18-16-24)34(49-22(2)41)37(32,45)31-27(48-6)20-26(47-5)21-28(31)50-38/h8-10,12-13,15-18,20-21,29-30,32,34,44-45H,7,11,14,19H2,1-6H3,(H,39,43)/t29-,30+,32-,34+,36+,37-,38-/m0/s1 ZNVMTRFRMHAFBX-REAKOCMFSA-N COc1cc(OC)c2c(c1)O[C@@]1([C@@H]([C@@]2(O)[C@@H]([C@H]1c1ccccc1)C(=O)N1CCC[C@H]1N=C([C@@](CC)(O)C)O)OC(=O)C)c1ccc(cc1)OC NPC129224 n.a. methyl (2E,3E,5E)-6-[3-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-4-(3-methylbut-2-enoxy)phenyl]-3-(hydroxymethyl)-2-(methoxymethylidene)hexa-3,5-dienoate 100950786 UNPD45745 C26H34O7 458.2304534 1.6627 3.55 4.041 5 1 86.75 13 2 33 1 InChI=1S/C26H34O7/c1-18(2)12-13-31-22-11-10-19(14-23(22)32-17-24-26(3,4)33-24)8-7-9-20(15-27)21(16-29-5)25(28)30-6/h7-12,14,16,24,27H,13,15,17H2,1-6H3/b8-7+,20-9-,21-16+/t24-/m0/s1 RDXUXGNXNWVHNI-OKYDWORPSA-N CO/C=C(\C(=C/C=C/c1ccc(c(c1)OC[C@@H]1OC1(C)C)OCC=C(C)C)\CO)/C(=O)OC NPC129226 n.a. (2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one 11365423 UNPD152582 C40H54O4 598.4022102 7.2322 5.42 9.144 4 3 77.76 9 2 44 1 InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1 WSLGBPCJDUQFND-BBPSKTQQSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=C\C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\O)/C)/C)/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C NPC129228 n.a. UNPD165277 C21H30O10 442.1838972 -1.524 2.67 -1.258 10 5 162.98 6 3 31 0 InChI=1S/C21H30O10/c1-11(4-5-21(28)19(2)7-12(23)8-20(21,3)29-10-19)6-14(24)31-18-17(27)16(26)15(25)13(9-22)30-18/h4-6,13,15-18,22,25-28H,7-10H2,1-3H3/b5-4+,11-6-/t13-,15-,16+,17-,18+,19-,20-,21+/m1/s1 DTLZVKJKMNBRJD-WHJZDFTQSA-N OC[C@H]1O[C@@H](OC(=O)/C=C(\C=C\[C@]2(O)[C@@]3(C)CO[C@]2(C)CC(=O)C3)/C)[C@@H]([C@H]([C@@H]1O)O)O NPC129239 n.a. methyl (7R)-3-hydroxy-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalene-1-carboxylate 10490645 UNPD189530 C15H18O3 246.1255944 1.0379 2.78 3.604 2 1 46.53 3 2 18 0 InChI=1S/C15H18O3/c1-9(2)10-4-5-11-6-12(16)8-14(13(11)7-10)15(17)18-3/h6,8,10,16H,1,4-5,7H2,2-3H3/t10-/m1/s1 QTXBUQHQOMWGJN-SNVBAGLBSA-N COC(=O)c1cc(O)cc2c1C[C@@H](CC2)C(=C)C NPC129241 n.a. (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 52931385 UNPD114658 C30H50O 426.3861662 1.5459 4.65 11.243 1 1 20.23 7 4 31 1 InChI=1S/C30H50O/c1-7-20(3)22(8-2)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h11,21-22,24-28,31H,3,7-10,12-19H2,1-2,4-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-/m1/s1 NLVGXXWYWDSDAW-VHZNKUSHSA-N CCC(=C)[C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)CC NPC12925 n.a. UNPD198074 C26H26O7 450.1678532 0.76 3.55 3.612 1 3 105.45 4 4 33 0 InChI=1S/C26H26O7/c1-13(2)6-7-15-24(30)22-21(12-20-14(23(22)29)8-9-26(3,4)33-20)32-25(15)16-10-17(27)18(28)11-19(16)31-5/h6,8-12,27-29H,7H2,1-5H3 ZCRQCIPMKPVVBF-UHFFFAOYSA-N COc1cc(O)c(cc1c1oc2cc3OC(C)(C)C=Cc3c(c2c(=O)c1CC=C(C)C)O)O NPC129251 n.a. 1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione 443801 UNPD10658 C19H12O5 320.0684735 -1.2665 3 1.907 2 3 94.83 0 4 24 0 InChI=1S/C19H12O5/c1-8-5-9-7-13(22)16-17(14(9)12(21)6-8)18(23)10-3-2-4-11(20)15(10)19(16)24/h2-7,20-22H,1H3 PQVIKROZFPIERS-UHFFFAOYSA-N Cc1cc(O)c2c(c1)cc(c1c2C(=O)c2cccc(c2C1=O)O)O NPC129253 n.a. 21573757 UNPD1503 C27H43NO4 445.3192089 -1.4505 3.88 3.268 5 4 81.95 1 6 32 0 InChI=1S/C27H43NO4/c1-15-24-22(32-27(15)9-6-16(14-29)13-28-27)11-21-19-5-4-17-10-18(30)7-8-25(17,2)20(19)12-23(31)26(21,24)3/h4,15-16,18-24,28-31H,5-14H2,1-3H3/t15-,16+,18-,19+,20-,21-,22-,23+,24-,25-,26+,27+/m0/s1 RFENQHCDYDELRG-FSSGBPHASA-N OC[C@@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1C[C@H]2O)(C)CC[C@@H](C3)O)C NPC129257 n.a. 2-[(2Z,4E,6E,8E,10E,12E,14Z)-15-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol 101306691 2017 C40H56O4 600.4178603 6.9478 5.42 6.456 4 2 58.92 8 4 44 1 InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19-,30-20- YLUSVJDFTAATNS-GGKKVOMYSA-N OC1CC2(C)OC(C=C2C(C1)(C)C)/C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(/C1C=C2C(O1)(C)CC(CC2(C)C)O)\C)/C)\C)/C NPC129276 n.a. 2-acetyl-2-amino-4-hydroxyindeno[1,2-b]oxet-3-one 5315814 3504 C12H9NO4 231.0531578 -2.0366 2.23 -0.232 4 2 89.62 1 3 17 0 InChI=1S/C12H9NO4/c1-5(14)12(13)9-10(16)8-6(11(9)17-12)3-2-4-7(8)15/h2-4,15H,13H2,1H3 MFVOGDBQZRUXSR-UHFFFAOYSA-N CC(=O)C1(N)OC2=C1C(=O)c1c2cccc1O NPC12929 n.a. MOL006733 C42H72O13 784.4972924 -1.032 4.65 6.079 13 9 218.99 10 6 55 3 InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-33(49)30(46)22(19-43)35(51)54-37)23-11-16-41(7)29(23)24(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)53-36-34(50)32(48)31(47)25(20-44)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,36+,37+,39-,40-,41-,42+/m0/s1 QZFOOKURMBJVSY-IPHIJQOMSA-N OC[C@@H]1[C@@H](O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@]([C@@H]1CC[C@]2([C@@H]1[C@@H](O)C[C@@H]1[C@]2(C)CC[C@H]2[C@]1(C)CC[C@H](C2(C)C)O[C@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O)O)C)(CCC=C(C)C)C NPC129294 n.a. UNPD80467 C26H30O6 438.2042387 1.7711 3.66 3.226 1 3 96.22 6 3 32 0 InChI=1S/C26H30O6/c1-14(2)6-8-17-20(27)11-10-16(24(17)28)19-13-32-22-12-21(31-5)18(9-7-15(3)4)25(29)23(22)26(19)30/h6-7,10-12,19,27-29H,8-9,13H2,1-5H3/t19-/m1/s1 OWVFKLIUBOKWCT-LJQANCHMSA-N COc1cc2OC[C@@H](C(=O)c2c(c1CC=C(C)C)O)c1ccc(c(c1O)CC=C(C)C)O NPC1293 n.a. UNPD224964 C21H30O5 362.2093241 1.2924 3.22 3.199 2 3 86.99 6 2 26 0 InChI=1S/C21H30O5/c1-11(2)7-8-13-18(23)14-10-16(21(5,6)25)26-20(14)17(19(13)24)15(22)9-12(3)4/h7,12,16,23-25H,8-10H2,1-6H3/t16-/m0/s1 RWWAXPUDHDKOBQ-INIZCTEOSA-N CC(CC(=O)c1c(O)c(CC=C(C)C)c(c2c1O[C@@H](C2)C(O)(C)C)O)C NPC129310 n.a. (10S)-10-methyldodecanoic acid 92467611 UNPD33721 C13H26O2 214.1932801 -1.7807 2.67 5.802 2 1 37.3 10 0 15 1 InChI=1S/C13H26O2/c1-3-12(2)10-8-6-4-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)/t12-/m0/s1 YETWOCQNUTWSQA-LBPRGKRZSA-N CC[C@@H](CCCCCCCCC(=O)O)C NPC129341 n.a. 3-methoxypropyl acetate 536841 40270 C6H12O3 132.0786442 -0.3978 1.79 0.409 3 0 35.53 5 0 9 0 InChI=1S/C6H12O3/c1-6(7)9-5-3-4-8-2/h3-5H2,1-2H3 CCTFMNIEFHGTDU-UHFFFAOYSA-N COCCCOC(=O)C NPC129346 n.a. UNPD54229 C36H62O9 638.4393836 0.5653 4.43 6.043 9 7 160.07 7 5 45 2 InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(42)28(41)27(40)23(18-37)44-31)20-11-14-35(7)26(20)21(38)16-25-33(5)17-22(39)30(43)32(3,4)24(33)12-15-34(25,35)6/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,29-,30-,31-,33-,34+,35+,36-/m0/s1 VRIIDCOLNSFSHH-BETJSBSCSA-N OC[C@@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@H]([C@H]([C@@H]1O)O)O NPC129349 n.a. (4aS,6aR,6aR,6bR,10R,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid 11487911 31706 C30H48O3 456.3603454 2.2574 4.43 9.671 3 2 57.53 1 5 33 1 InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-23,31H,8-17H2,1-7H3,(H,32,33)/t19?,21?,22-,23-,27+,28-,29-,30+/m1/s1 RGZSSKBTFGNUCG-VGYPXJCJSA-N O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CCC2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C(=O)O)C)C NPC129353 n.a. (3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3-hydroxyoxolan-2-one 11079164 ZINC000014646945 13776 C20H18O7 370.1052529 -1.0938 2.89 2.789 3 1 83.45 4 5 27 0 InChI=1S/C20H18O7/c21-19-20(22,8-13-2-4-16-18(7-13)27-11-25-16)14(9-23-19)5-12-1-3-15-17(6-12)26-10-24-15/h1-4,6-7,14,22H,5,8-11H2/t14-,20-/m0/s1 OTWLSQPCSOEBAY-XOBRGWDASA-N O=C1OC[C@@H]([C@@]1(O)Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 NPC129375 n.a. 3,4,6,8-tetrahydroxy-1,2,5-tris(3-methylbut-2-enyl)xanthen-9-one 10389717 ZINC000014763947 C28H32O6 464.2198887 3.3731 3.88 4.701 1 4 107.22 6 3 34 0 InChI=1S/C28H32O6/c1-14(2)7-10-17-18(11-8-15(3)4)24(31)26(33)28-22(17)25(32)23-21(30)13-20(29)19(27(23)34-28)12-9-16(5)6/h7-9,13,29-31,33H,10-12H2,1-6H3 HAHRYXGQWSJKPI-UHFFFAOYSA-N CC(=CCc1c(CC=C(C)C)c(O)c(c2c1c(=O)c1c(o2)c(CC=C(C)C)c(cc1O)O)O)C NPC129383 n.a. (5R)-5-(hydroxymethyl)oxolan-2-one 6950353 UNPD228582 C5H8O3 116.0473441 -0.8434 1.68 -0.453 3 1 46.53 1 1 8 0 InChI=1S/C5H8O3/c6-3-4-1-2-5(7)8-4/h4,6H,1-3H2/t4-/m1/s1 NSISJFFVIMQBRN-SCSAIBSYSA-N OC[C@H]1CCC(=O)O1 NPC129391 n.a. UNPD194356 C42H32O9 680.2046326 -4.4105 5.09 5.977 0 9 182.07 3 9 51 2 InChI=1S/C42H32O9/c43-21-5-1-18(2-6-21)33-28-14-23(45)9-10-27(28)37-36-29(15-26(48)16-30(36)49)38(33)40-32(51)17-31(50)39-35(20-11-24(46)13-25(47)12-20)34(41(37)42(39)40)19-3-7-22(44)8-4-19/h1-17,33-35,37-38,41,43-51H/t33-,34+,35+,37+,38+,41-/m1/s1 FWPQMKZSFDFHKZ-CVVULUIWSA-N Oc1ccc(cc1)[C@@H]1c2cc(O)ccc2[C@H]2c3c([C@@H]1c1c(O)cc(c4c1[C@@H]2[C@H]([C@@H]4c1cc(O)cc(c1)O)c1ccc(cc1)O)O)cc(O)cc3O NPC129396 n.a. UNPD183662 C10H16O2 168.1150298 0.2233 2.34 0.74 2 2 40.46 0 1 12 0 InChI=1S/C10H16O2/c1-5-7(11)4-6-9(12)8(5)10(6,2)3/h6-9,11-12H,1,4H2,2-3H3/t6-,7-,8+,9-/m1/s1 IKEKCZRHLOUEEH-LURQLKTLSA-N O[C@@H]1C[C@@H]2[C@H]([C@H](C1=C)C2(C)C)O NPC1294 n.a. 3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid 5316551 ZINC000033830616 30864 C19H26O3 302.1881947 3.1519 3.22 4.571 2 2 57.53 7 1 22 0 InChI=1S/C19H26O3/c1-13(2)5-8-16-11-15(7-10-18(20)21)12-17(19(16)22)9-6-14(3)4/h5-6,11-12,22H,7-10H2,1-4H3,(H,20,21) KRXZPYDOSGHFEM-UHFFFAOYSA-N OC(=O)CCc1cc(CC=C(C)C)c(c(c1)CC=C(C)C)O NPC129430 n.a. [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl butanoate 101453901 UNPD131807 C26H28O12 532.1580763 -3.5159 3 1.148 7 5 181.44 9 4 38 0 InChI=1S/C26H28O12/c1-3-4-21(30)35-11-20-23(31)24(32)25(33)26(38-20)36-13-8-15(28)22-16(29)10-17(37-19(22)9-13)12-5-6-14(27)18(7-12)34-2/h5-10,20,23-28,31-33H,3-4,11H2,1-2H3/t20-,23-,24+,25-,26-/m1/s1 JIOSDVCHTHNSAY-DDLBMNSQSA-N CCCC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC129439 n.a. UNPD6486 C20H24O6 360.1572885 1.8427 3 1.219 6 1 82.06 3 3 26 0 InChI=1S/C20H24O6/c1-6-11(3)18(21)24-14-7-10(2)8-20(23)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h6,14-17,23H,2,4-5,7-9H2,1,3H3/b11-6+/t14-,15+,16-,17-,20-/m0/s1 UCNWFQSIKSARTF-LZIGFEGRSA-N C/C=C(/C(=O)O[C@H]1CC(=C)C[C@@]2(O[C@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)C(=C)C2)O)\C NPC129456 n.a. (1S,4aS,7R,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde 101412189 32353 C10H14O3 182.0942943 -0.6192 2.23 1.439 3 1 46.53 1 2 13 0 InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8-,9-,10+/m1/s1 VWIYAPDYXJYDDI-QQRDMOCMSA-N O=CC1=CO[C@@H]([C@H]2[C@@H]1CC[C@H]2C)O NPC12947 n.a. [(1S)-1-(4-hydroxy-1-methoxy-5,8-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate 157629 UNPD141595 C19H20O6 344.1259884 0.8949 2.89 1.458 4 1 89.9 6 2 25 0 InChI=1S/C19H20O6/c1-10(2)5-8-16(25-11(3)20)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24-4/h5-7,9,16,23H,8H2,1-4H3/t16-/m0/s1 SCIUCADXFKAPEB-INIZCTEOSA-N COc1c(cc(c2c1C(=O)C=CC2=O)O)[C@@H](OC(=O)C)CC=C(C)C NPC129472 n.a. [(1R)-cyclohex-3-en-1-yl]methanol 12299190 C7H12O 112.088815 0.2866 2.12 1.43 1 1 20.23 1 1 8 0 InChI=1S/C7H12O/c8-6-7-4-2-1-3-5-7/h1-2,7-8H,3-6H2/t7-/m0/s1 VEIYJWQZNGASMA-ZETCQYMHSA-N OC[C@@H]1CCC=CC1 NPC129478 n.a. 1-[(3S,8S,9R,10R,12R,13S,14R,17S)-3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone 22213147 UNPD109548 11494 C21H32O5 364.2249741 -1.4621 3.22 0.302 5 4 97.99 1 4 26 0 InChI=1S/C21H32O5/c1-12(22)15-6-9-21(26)19(15,3)17(24)11-16-18(2)7-5-14(23)10-13(18)4-8-20(16,21)25/h4,14-17,23-26H,5-11H2,1-3H3/t14-,15+,16+,17+,18-,19-,20-,21+/m0/s1 YETBVMVJLDSXHU-LHYDXMHHSA-N O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](O)[C@]2([C@]3(O)CC[C@@H]2C(=O)C)C)O)C1)C NPC129489 n.a. 31304 C15H18O7.C15H16O6 310.1052529 -1.3068 2.34 -0.988 7 2 105.59 1 5 22 0 InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7?,8?,9-,13-,14-,15+;6?,7-,8?,9?,10+,13+,14+,15-/m10/s1 VJKUPQSHOVKBCO-ZTYBEOBUSA-N CC(=C)[C@@H]1C2OC(=O)C1[C@]1([C@]3([C@@H]2OC(=O)[C@]23C(C1)O2)C)O.O=C1OC2[C@H](C1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C NPC12949 n.a. 10896127 ZINC000095909377 780 C24H32O10 480.1995472 -1.4266 3 0.587 10 3 148.82 5 5 34 0 InChI=1S/C24H32O10/c1-6-22(5,29)20(28)34-15-14-11(3)16(26)24(30)19-21(4,17-10(2)7-13(25)33-17)8-12(32-18(15)27)23(14,19)9-31-24/h7,11-12,14-17,19,26,29-30H,6,8-9H2,1-5H3/t11-,12-,14-,15-,16-,17+,19-,21-,22+,23+,24+/m1/s1 OTNSHYRETRNONW-KIBZZZOKSA-N CC[C@@](C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@]([C@@H]4[C@@](C2)(C)[C@H]1OC(=O)C=C1C)(OC3)O)(O)C NPC129503 n.a. (2S,3R,4S,5S,6R)-2-[2-[(2R,4aS,6S,8aS)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol 71448955 UNPD87251 C32H54O16 694.3411856 -4.4271 3.22 -0.808 16 10 257.68 10 5 48 2 InChI=1S/C32H54O16/c1-14-7-16(45-27-24(39)23(38)21(36)19(47-27)11-43-29-26(41)32(42,12-34)13-44-29)9-31(4)6-5-15(8-17(14)31)30(2,3)48-28-25(40)22(37)20(35)18(10-33)46-28/h15-29,33-42H,1,5-13H2,2-4H3/t15-,16+,17+,18-,19-,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,31+,32-/m1/s1 QSTRBHATEJGVOL-VQNZKERUSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@@]3([C@@H](C2)C(=C)C[C@@H](C3)O[C@@H]2O[C@H](CO[C@@H]3OC[C@]([C@H]3O)(O)CO)[C@H]([C@@H]([C@H]2O)O)O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC129530 n.a. UNPD218651 C35H54O6 570.3920394 -6.6513 4.65 12.721 2 4 107.22 23 2 41 2 InChI=1S/C35H54O6/c1-3-5-6-7-8-9-10-13-16-20-28-24-31(38)26-33(39)34(28)35(40)41-32(18-4-2)21-17-14-11-12-15-19-27-22-29(36)25-30(37)23-27/h22-26,32,36-39H,3-21H2,1-2H3/t32-/m1/s1 MNDRREBOYDUWDG-JGCGQSQUSA-N CCCCCCCCCCCc1cc(O)cc(c1C(=O)O[C@@H](CCCCCCCc1cc(O)cc(c1)O)CCC)O NPC129537 n.a. (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 56595355 UNPD203366 C47H76O18 928.5031656 -3.4321 4.65 2.817 18 11 294.98 9 8 65 2 InChI=1S/C47H76O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(28(47)37(42)57)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)63-40-36(65-38-33(55)29(51)22(50)20-60-38)35(31(53)24(19-49)62-40)64-39-34(56)32(54)30(52)23(18-48)61-39/h8,22-40,48-57H,9-20H2,1-7H3,(H,58,59)/t22-,23-,24-,25+,26-,27+,28-,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39+,40+,44+,45-,46-,47+/m1/s1 HALDNJNIWPAVRZ-CXGQETIFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@H](O)C(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC129538 n.a. 101949804 C33H38O7 546.2617536 2.6907 4.32 2.676 4 2 110.13 7 3 40 0 InChI=1S/C33H38O7/c1-17(2)8-10-21-26(35)22(11-9-18(3)4)29-25(27(21)36)28(37)23-14-20-15-24-31(6,7)40-32(30(20)38,33(23,24)39-29)13-12-19(5)16-34/h8-9,12,14,16,20,24,35-36H,10-11,13,15H2,1-7H3/b19-12+/t20-,24+,32+,33?/m0/s1 NTZQQDZXDGOJFE-HLGCXJDMSA-N O=C/C(=C/C[C@@]12OC([C@@H]3C42Oc2c(CC=C(C)C)c(O)c(c(c2C(=O)C4=C[C@H](C1=O)C3)O)CC=C(C)C)(C)C)/C NPC129546 n.a. 2-[(1S,2R,4R,4aR,6R,8R,8aS)-4-acetyloxy-8-benzoyloxy-1-(carboxymethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid 15548710 UNPD7527 C29H36O10 544.2308474 0.592 3.55 4.567 10 3 164.5 10 3 39 0 InChI=1S/C29H36O10/c1-7-27(5)14-18(39-23(33)17-11-9-8-10-12-17)22-28(6,15-21(31)32)19(26(3,4)25(35)36)13-20(38-16(2)30)29(22,37)24(27)34/h7-12,18-20,22,37H,1,13-15H2,2-6H3,(H,31,32)(H,35,36)/t18-,19+,20-,22-,27+,28+,29+/m1/s1 PQXGERVTTWCROY-DOLKAYCPSA-N C=C[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@H]([C@]2(C)CC(=O)O)C(C(=O)O)(C)C NPC129551 n.a. UNPD128539 C20H24O3 312.1725446 3.0869 3.33 5.869 2 0 35.53 9 1 23 1 InChI=1S/C20H24O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h5-6,8-14H,1,7,15H2,2-4H3/b6-5+,13-10-,17-14+ UROCNXFJCGEDGU-LDWUYJKYSA-N COC(=O)/C=C\c1ccc(cc1)OC/C=C(/C/C=C/C(=C)C)\C NPC129560 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 102005082 C36H58O11 666.3979127 -1.8543 4.21 4.568 11 8 197.37 5 6 47 2 InChI=1S/C36H58O11/c1-31(2)9-11-36(30(45)47-29-26(43)25(42)24(41)22(16-37)46-29)12-10-34(5)18(19(36)13-31)7-8-23-32(3)14-21(40)28(44)33(4,17-38)27(32)20(39)15-35(23,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20+,21+,22+,23+,24+,25-,26+,27+,28-,29-,32+,33+,34+,35+,36-/m0/s1 DZVIFFMYEULLBY-CABPEOBRSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)C[C@@H](O)[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)CO)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC129563 n.a. [(3R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-2-oxooxolan-3-yl] 3,4,5-trihydroxybenzoate 10618352 ZINC000039095126 C14H14O11 358.0536113 -2.8875 1.79 -1.19 8 5 180.05 6 2 25 0 InChI=1S/C14H14O11/c1-23-13(21)9(19)10-8(18)11(14(22)24-10)25-12(20)4-2-5(15)7(17)6(16)3-4/h2-3,8-11,15-19H,1H3/t8-,9-,10+,11+/m0/s1 DTDWLEXEERIYFQ-UKKRHICBSA-N COC(=O)[C@H]([C@@H]1OC(=O)[C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)O NPC129582 n.a. MOL004799 C21H21O11 449.1083865 -4.2025 2.56 -0.244 6 8 189.53 4 4 32 1 InChI=1S/C21H21O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-29H,7H2/t16-,17-,18+,19-,21-/m1/s1 NXZNDBIGZLNLAD-GQUPQBGVSA-N OC[C@H]1O[C@@H](OC2=C(OC3=CC(=C[C](C3=C2)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC129588 n.a. 2-hydroxy-1-phenylethanone 68490 ZINC000006116374 24538 C8H8O2 136.0524295 -0.9259 2.12 1.894 2 1 37.3 2 1 10 0 InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2 ZWVHTXAYIKBMEE-UHFFFAOYSA-N OCC(=O)c1ccccc1 NPC129614 n.a. 5,11-dihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one 12444404 ZINC000014768743 21466 C18H14O5 310.0841235 -0.4307 2.89 2.014 1 2 75.99 0 4 23 0 InChI=1S/C18H14O5/c1-18(2)7-6-9-14-13(8-11(20)17(9)23-18)22-12-5-3-4-10(19)15(12)16(14)21/h3-8,19-20H,1-2H3 XLFLUEOTDUTLCF-UHFFFAOYSA-N Oc1cc2oc3cccc(c3c(=O)c2c2c1OC(C)(C)C=C2)O NPC12962 n.a. 1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone 5321783 ZINC000067910443 20888 C21H30O13 490.168641 -4.2598 2.34 -1.754 11 7 204.83 8 3 34 2 InChI=1S/C21H30O13/c1-8(23)9-3-4-10(11(5-9)30-2)32-21-19(29)17(27)15(25)13(34-21)7-31-20-18(28)16(26)14(24)12(6-22)33-20/h3-5,12-22,24-29H,6-7H2,1-2H3/t12-,13-,14-,15-,16+,17+,18-,19-,20-,21-/m1/s1 QDJKYPXSGCCOCT-LWZURRPWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3OC)C(=O)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC129645 n.a. [(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 53248580 UNPD201412 C39H56O4 588.4178603 2.9489 5.31 13.309 2 2 66.76 4 6 43 1 InChI=1S/C39H56O4/c1-34(2)19-20-36(5)21-22-38(7)26(27(36)24-34)11-13-31-37(6)17-16-32(35(3,4)30(37)15-18-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23-24,26,30-32,40-41H,11,13,15-22H2,1-8H3/b14-10+/t26-,30+,31-,32+,36-,37+,38-,39-/m1/s1 MVNPPYIHSWFQDL-MIPCKEDXSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C)/C=C/c1ccc(c(c1)O)O NPC129652 n.a. UNPD48948 C28H38O6 470.2668389 0.8348 3.88 5.537 6 3 104.06 10 3 34 1 InChI=1S/C28H38O6/c1-19(14-25(31)32)12-13-27(2)22(18-34-26(33)15-20-8-5-4-6-9-20)16-24(30)28(3)21(17-29)10-7-11-23(27)28/h4-6,8-10,14,22-24,29-30H,7,11-13,15-18H2,1-3H3,(H,31,32)/b19-14+/t22-,23+,24-,27-,28-/m0/s1 FIJYSEWOBHAWFY-BRKNYJNUSA-N OCC1=CCC[C@H]2[C@@]1(C)[C@@H](O)C[C@H]([C@]2(C)CC/C(=C/C(=O)O)/C)COC(=O)Cc1ccccc1 NPC129654 n.a. UNPD133163 C48H76O20 972.4929948 -4.1725 4.54 2.513 20 12 332.28 10 8 68 2 InChI=1S/C48H76O20/c1-20-28(52)30(54)34(58)39(63-20)67-36-31(55)29(53)23(18-49)64-40(36)68-37-33(57)32(56)35(38(59)60)66-41(37)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-37,39-41,49-58H,9-19H2,1-7H3,(H,59,60)(H,61,62)/t20-,22-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35+,36-,37-,39+,40+,41-,43-,44-,45+,46-,47+,48-/m0/s1 JCHUCLMYSKXMOY-DDFWLLCISA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)C(=O)O)O[C@H]2CC[C@@]3([C@@H]([C@]2(C)CO)CC[C@]2([C@@H]3CC=C3[C@@]2(C)CC[C@]2([C@H]3C[C@@](C)(C[C@H]2O)C(=O)O)C)C)C)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O NPC129655 n.a. 4,7-dihydro-2-benzofuran-1,3-dione 138348 C8H6O3 150.0316941 0.9722 2.01 0.667 3 0 43.37 0 2 11 0 InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2H,3-4H2 XCGJCRKHWHYKIE-UHFFFAOYSA-N O=C1OC(=O)C2=C1CC=CC2 NPC129680 n.a. 5,7,8-trimethoxy-2-(4-methoxyphenyl)chromen-4-one 629964 ZINC000002585767 40862 C19H18O6 342.1103383 -0.7108 2.89 2.68 1 0 63.22 5 3 25 0 InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3 DDGJUTBQQURRGE-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(cc2OC)OC NPC129682 n.a. MOL013026 C12H18NO3 224.1286684 2.34 3 1 46.53 5 1 16 0 InChI=1S/C12H18NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7,14H,8-9H2,1-3H3 VELZKDSZBXLYDR-UHFFFAOYSA-N O=C(c1ccc(cc1)O)OCC[N](C)(C)C NPC129683 n.a. UNPD123108 C50H82O22 1034.529774 -6.1361 4.54 1.401 22 12 335.06 11 10 72 3 InChI=1S/C50H82O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h20-47,51-62H,5-19H2,1-4H3/t20-,21+,22+,23+,24+,25+,26+,27-,28+,29-,30-,31-,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49+,50-/m1/s1 BJNQXJIQCPPOHN-UTUJDVCLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC1297 n.a. 101937091 UNPD173651 C30H48O4 472.35526 1.658 4.32 8.344 4 2 70.06 1 6 34 1 InChI=1S/C30H48O4/c1-24(2)21(31)9-8-18-27(5)13-15-29(7)20-17-26(4,23(32)33)11-10-25(20,3)12-14-28(29,6)19(27)16-22-30(18,24)34-22/h18-22,31H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,25+,26+,27-,28+,29-,30-/m0/s1 ICXWWEDNOSYVIP-FOACAYPJSA-N OC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)C[C@@H]1[C@]2([C@H]3CC[C@@H](C2(C)C)O)O1)C)C NPC129701 n.a. (3R,9S,10S)-heptadec-1-en-4,6-diyne-3,9,10-triol 11108666 16587 C17H26O3 278.1881947 -1.2581 3 3.409 3 3 60.69 9 0 20 0 InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17+/m1/s1 RDIMTXDFGHNINN-IKGGRYGDSA-N CCCCCCC[C@@H]([C@H](CC#CC#C[C@@H](C=C)O)O)O NPC129707 n.a. (2R)-2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol 5282348 UNPD185362 C28H42O2 410.3184806 5.674 4.32 8.045 0 1 29.46 9 2 30 1 InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 FGYKUFVNYVMTAM-WAZJVIJMSA-N C/C(=C\CC[C@]1(C)CCc2c(O1)c(C)cc(c2C)O)/CC/C=C(/CCC=C(C)C)\C NPC129732 n.a. 45114964 3963 C25H39NO6 449.277738 -2.8711 3.44 0.996 7 2 88.46 6 6 32 0 InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15?,16+,17?,18?,19?,20?,21?,22-,23+,24+,25?/m1/s1 ZEBMMHUDQRRILP-KUCSHRDKSA-N COC[C@]12CCC(C34C2C[C@@H]([C@H]3N(C1)CC)[C@@]1(C2C4C[C@@H](C2OC(=O)C)C(C1)OC)O)O NPC129740 n.a. UNPD126623 C16H22O3 262.1568946 0.8086 2.89 4.649 3 1 46.53 6 1 19 0 InChI=1S/C16H22O3/c1-12(6-5-11-16(2,3)18)13-7-9-14(10-8-13)15(17)19-4/h5,7-12,18H,6H2,1-4H3/b11-5+/t12-/m1/s1 NVKSGWPABXCCOO-JXDHDYMSSA-N COC(=O)c1ccc(cc1)[C@@H](C/C=C/C(O)(C)C)C NPC129763 n.a. 5321667 20745 C42H48O14 776.3044062 -0.7419 4.54 6.766 14 1 187.26 15 6 56 3 InChI=1S/C42H48O14/c1-22-29(51-23(2)43)20-41(39(6,7)49)32(22)33(54-37(47)27-15-11-9-12-16-27)35(53-25(4)45)40(8)30(52-24(3)44)19-31-42(21-50-31,56-26(5)46)34(40)36(41)55-38(48)28-17-13-10-14-18-28/h9-18,29-31,33-36,49H,19-21H2,1-8H3/t29-,30-,31+,33+,34?,35-,36-,40+,41-,42-/m0/s1 IUPNQIBOKXONOJ-GSUSTLCMSA-N CC(=O)O[C@H]1C[C@@]2(C(=C1C)[C@@H](OC(=O)c1ccccc1)[C@@H]([C@]1(C([C@@H]2OC(=O)c2ccccc2)[C@@]2(CO[C@@H]2C[C@@H]1OC(=O)C)OC(=O)C)C)OC(=O)C)C(O)(C)C NPC12978 n.a. (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione 10717344 UNPD68602 C29H46O2 426.3497807 1.5706 4.43 9.279 2 0 34.14 6 4 31 1 InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,23-25,27H,7-16H2,1-6H3/t19-,20-,23-,24+,25+,27+,28+,29-/m1/s1 REJPMTZFOIEIOY-AOSYPBHNSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CCC(=O)C2)C NPC129782 n.a. MOL010261 C28H32O16 624.1690349 -5.7305 2.78 -1.098 11 9 254.52 7 5 44 2 InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19-,21-,22-,23+,24-,27+,28-/m1/s1 UIDGLYUNOUKLBM-KVZCEVNZSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](CO[C@H]2O[C@H](C)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O)O NPC129786 n.a. (5aR,8R)-9-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid 6325443 1181 C41H66O12 750.4554276 -1.2243 4.65 6.576 12 7 195.6 7 7 53 3 InChI=1S/C41H66O12/c1-20(2)22-10-15-41(36(48)49)17-16-39(6)23(28(22)41)8-9-26-37(4)13-12-27(38(5,19-42)25(37)11-14-40(26,39)7)52-35-33(31(46)29(44)21(3)51-35)53-34-32(47)30(45)24(43)18-50-34/h21-35,42-47H,1,8-19H2,2-7H3,(H,48,49)/t21-,22?,23?,24+,25?,26?,27?,28?,29-,30-,31+,32+,33+,34-,35-,37?,38-,39+,40?,41?/m0/s1 PANKSERROZKUHJ-ZBTPZSODSA-N OC[C@]1(C)C(CCC2(C1CCC1(C2CCC2[C@@]1(C)CCC1(C2C(CC1)C(=C)C)C(=O)O)C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O NPC129795 n.a. UNPD208468 C46H78O2 662.6001817 -0.0703 6.3 19.022 2 0 26.3 17 5 48 2 InChI=1S/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h24,35,37-39,41H,2,10-23,25-33H2,1,3-9H3/t35-,37-,38+,39-,41+,43+,44-,45+,46+/m0/s1 RTBYELMSYZHHPE-WHTPURSXSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C NPC129796 n.a. (4R,4aR,6S,7S,7aS)-6-hydroxy-7-(hydroxymethyl)-4-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one 45096715 ZINC000013328536 C10H16O4 200.104859 -1.4068 2.12 0.046 4 2 66.76 1 2 14 0 InChI=1S/C10H16O4/c1-5-4-14-10(13)9-6(5)2-8(12)7(9)3-11/h5-9,11-12H,2-4H2,1H3/t5-,6+,7-,8-,9-/m0/s1 STSJHYHSVQPPEC-BGKGJTHRSA-N OC[C@H]1[C@@H](O)C[C@H]2[C@@H]1C(=O)OC[C@@H]2C NPC129800 n.a. UNPD155498 C35H32O16 708.1690349 -6.0409 3.55 -0.26 6 11 268.68 4 8 51 1 InChI=1S/C35H32O16/c36-14-7-21(42)26-24(8-14)50-35(13-2-4-17(38)20(41)6-13)33(49-34-30(46)29(45)23(44)11-47-34)28(26)27-25(51-35)10-18(39)15-9-22(43)31(48-32(15)27)12-1-3-16(37)19(40)5-12/h1-8,10,22-23,28-31,33-34,36-46H,9,11H2/t22-,23-,28-,29-,30+,31+,33-,34+,35+/m0/s1 SFVJFSIQKBXNPZ-TUTWOHOVSA-N Oc1cc(O)c2c(c1)O[C@]1([C@H]([C@@H]2c2c(O1)cc(c1c2O[C@@H]([C@H](C1)O)c1ccc(c(c1)O)O)O)O[C@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC129815 n.a. 1,3,6-trihydroxy-8-methylanthracene-9,10-dione 12309204 UNPD107998 C15H10O5 270.0528234 -1.2665 2.56 0.664 2 3 94.83 0 3 20 0 InChI=1S/C15H10O5/c1-6-2-7(16)3-9-12(6)15(20)13-10(14(9)19)4-8(17)5-11(13)18/h2-5,16-18H,1H3 YEQCMRHFAWAOKU-UHFFFAOYSA-N Oc1cc(C)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)O NPC129841 n.a. UNPD209624 C18H18O3S 314.0976654 2.0229 3 5.005 2 0 67.68 6 2 22 1 InChI=1S/C18H18O3S/c1-14(2)12-18(19)21-13-17-10-9-16(22-17)8-4-3-6-15-7-5-11-20-15/h3,5-7,9-11,14H,12-13H2,1-2H3 OPCASUWOGKPNAT-UHFFFAOYSA-N CC(CC(=O)OCc1ccc(s1)C#CC=Cc1ccco1)C NPC129854 n.a. UNPD127109 C54H88O22 1088.576724 -4.2956 4.98 4.193 22 13 353.9 13 9 76 3 InChI=1S/C54H88O22/c1-22(2)24-11-16-54(49(68)76-48-42(66)38(62)35(59)28(73-48)21-69-45-43(67)39(63)44(27(20-56)72-45)75-46-40(64)36(60)33(57)23(3)70-46)18-17-52(7)25(32(24)54)9-10-30-51(6)14-13-31(50(4,5)29(51)12-15-53(30,52)8)74-47-41(65)37(61)34(58)26(19-55)71-47/h23-48,55-67H,1,9-21H2,2-8H3/t23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1 AMSVTLCTZVZTHY-VQWZJKGVSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@H]5[C@]([C@H]3CC4)(C)CC[C@H](C5(C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC129871 n.a. 5318981 12727 C46H58N4O9 810.4203794 -2.0913 5.09 4.194 12 3 154.1 10 9 59 1 InChI=1S/C46H58N4O9/c1-8-26-24-49-19-15-29-28-13-10-11-14-32(28)47-37(29)45(41(53)58-6,23-27(25-49)35(26)51)31-21-30-33(22-34(31)56-4)48(3)40-44(30)17-20-50-18-12-16-43(9-2,39(44)50)36(38(52)57-5)46(40,55)42(54)59-7/h10-14,16,21-22,26-27,35-36,39-40,47,51,55H,8-9,15,17-20,23-25H2,1-7H3/t26?,27?,35?,36-,39?,40?,43?,44?,45?,46-/m1/s1 GAUCDSQPUFFYLA-RQWRQLHTSA-N CCC1CN2CCc3c(C(CC(C1O)C2)(C(=O)OC)c1cc2c(cc1OC)N(C1C42CCN2C4C(CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)C(=O)OC)C)[nH]c1c3cccc1 NPC129872 n.a. (3aR,5aR,8S,8aS)-3a,5,5a,8-tetramethyl-1,2,3,6,7,8-hexahydrocyclopenta[h]pentalene 11030948 UNPD83471 11336 C15H24 204.1878008 1.377 3.11 6.303 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15-/m0/s1 SAOJPWFHRMUCFN-MYPMTAMASA-N CC1=C[C@@]2([C@]3([C@]1(C)CC[C@@H]3C)CCC2)C NPC129890 n.a. 92290113 ZINC000006117573 C19H14N4O2 330.1116757 -1.0573 2.89 3.499 6 1 77.62 0 5 25 0 InChI=1S/C19H14N4O2/c24-18-11-5-1-3-7-13(11)21-17-15(22-18)9-10-16-20-14-8-4-2-6-12(14)19(25)23(16)17/h1-8,15H,9-10H2,(H,22,24)/t15-/m1/s1 QSYOIPMDADNFRO-OAHLLOKOSA-N OC1=N[C@@H]2CCc3n(C2=Nc2c1cccc2)c(=O)c1c(n3)cccc1 NPC129939 n.a. 3-(2-ethenylpiperidin-4-yl)-1-quinolin-4-ylpropan-1-one 5315886 3684 C19H22N2O 294.1732133 -0.0636 3.22 3.788 3 1 41.99 5 3 22 0 InChI=1S/C19H22N2O/c1-2-15-13-14(9-11-20-15)7-8-19(22)17-10-12-21-18-6-4-3-5-16(17)18/h2-6,10,12,14-15,20H,1,7-9,11,13H2 FGKYKJLNDFLCPJ-UHFFFAOYSA-N C=CC1NCCC(C1)CCC(=O)c1ccnc2c1cccc2 NPC129940 n.a. (1S,2R,4R)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol 10867427 ZINC000034541587 C10H20O4 204.1361591 -1.1101 2.12 -0.156 4 4 80.92 2 1 14 0 InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9+,10+/m1/s1 QEFNQQRVZDFDIJ-IMSYWVGJSA-N OC[C@@]([C@@H]1CC[C@]([C@@H](C1)O)(C)O)(O)C NPC129946 n.a. 4-cyclohexylidene-3,3-diethylpentan-2-one 606202 40857 C15H26O 222.1983655 -0.0305 3 4.697 1 0 17.07 4 1 16 0 InChI=1S/C15H26O/c1-5-15(6-2,13(4)16)12(3)14-10-8-7-9-11-14/h5-11H2,1-4H3 PPJNNRNUEHDYSI-UHFFFAOYSA-N CCC(C(=C1CCCCC1)C)(C(=O)C)CC NPC129948 n.a. (3S,3aR,6S,6aR)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,4,6-tetrahydrofuro[3,4-c]furan-3a,6a-diol 71625127 UNPD64844 C20H22O8 390.1314677 -2.9004 2.78 0.293 4 4 117.84 4 4 28 0 InChI=1S/C20H22O8/c1-25-15-7-11(3-5-13(15)21)17-19(23)9-28-18(20(19,24)10-27-17)12-4-6-14(22)16(8-12)26-2/h3-8,17-18,21-24H,9-10H2,1-2H3/t17-,18-,19+,20+/m0/s1 IUWMJMIMXOEDKV-VNTMZGSJSA-N COc1cc(ccc1O)[C@@H]1OC[C@@]2([C@@]1(O)CO[C@H]2c1ccc(c(c1)OC)O)O NPC129971 n.a. UNPD75856 C22H28O7 404.1835032 2.0074 3.11 1.688 7 1 99.13 6 2 29 0 InChI=1S/C22H28O7/c1-6-13(3)21(25)28-17-7-12(2)8-18(24)20-14(4)22(26)29-19(20)10-16(9-17)11-27-15(5)23/h6-7,10,17-20,24H,4,8-9,11H2,1-3,5H3/b12-7+,13-6-,16-10-/t17-,18-,19-,20-/m1/s1 DQECWAUVGYBSJX-BTAQSSTFSA-N C/C=C(\C(=O)O[C@H]1C/C(=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C/C(=C/1)/C)O)/COC(=O)C)/C NPC129973 n.a. (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1R)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol 24865558 UNPD58875 C46H76O18 916.5031656 -5.9564 4.54 -0.713 18 9 265.14 10 8 64 2 InChI=1S/C46H76O18/c1-21-38(52)31(56-8)19-37(57-21)64-41-24(4)60-36(18-30(41)50)63-40-23(3)59-35(17-29(40)49)62-39-22(2)58-34(16-28(39)48)61-27-10-11-42(6)26(15-27)9-12-45(54)32(42)20-33(51)43(7)44(53,25(5)47)13-14-46(43,45)55/h9,21-25,27-41,47-55H,10-20H2,1-8H3/t21-,22-,23-,24-,25-,27+,28+,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43-,44-,45+,46-/m1/s1 HYJNEBSVZBZSSW-IBZMMASCSA-N CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](O)[C@]3([C@]4(O)CC[C@@]3(O)[C@H](O)C)C)O)C2)C)O[C@@H]([C@H]1O)C NPC129978 n.a. 101280184 ZINC000085508639 10246 C30H44O5 484.3188745 1.1047 4.21 4.322 5 2 83.83 0 6 35 0 InChI=1S/C30H44O5/c1-24(2)18-8-11-29(7)22(26(18,4)10-9-20(24)32)17(31)14-19-28(29,6)13-12-25(3)15-21(33)27(5)16-30(19,25)35-23(27)34/h14,18,20-22,32-33H,8-13,15-16H2,1-7H3/t18-,20-,21+,22+,25-,26-,27-,28+,29+,30-/m0/s1 PTBIPWZVPOYGSK-NHSQHBDKSA-N O=C1C=C2[C@@]([C@]3([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC3)(C)C)O)C)(C)CC[C@@]1([C@]32OC(=O)[C@](C3)(C)[C@@H](C1)O)C NPC129982 n.a. 3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenylchromen-4-one 5281619 ZINC000005854426 8547 C20H18O5 338.1154237 -0.0032 3.11 4.981 2 3 86.99 3 3 25 0 InChI=1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3 WCSHKPNHOSDFGK-UHFFFAOYSA-N CC(=CCc1c(O)cc(c2c1oc(c1ccccc1)c(c2=O)O)O)C NPC129988 n.a. 101939160 UNPD183159 C33H47NO9 601.3250821 -3.128 3.99 1.763 9 2 116.15 10 7 43 0 InChI=1S/C33H47NO9/c1-7-34-16-30(17-38-2)13-12-21(40-4)33-20-14-31(36)22(41-5)15-32(37,24(27(33)34)25(42-6)26(30)33)23(20)28(31)43-29(35)18-8-10-19(39-3)11-9-18/h8-11,20-28,36-37H,7,12-17H2,1-6H3/t20-,21+,22+,23-,24+,25+,26-,27-,28-,30+,31+,32-,33+/m1/s1 BDDLZZSRQWCCDP-PFOCBDCYSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2OC(=O)c2ccc(cc2)OC)([C@H](C1)OC)O)O)OC NPC129997 n.a. (2S,3R,4S,5S,6R)-2-[2-hydroxy-4-[(E)-5-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-1-en-4-ynyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 13785311 UNPD3132 C29H34O14 606.1948558 -3.9556 3.11 0.732 10 10 239.22 8 4 43 1 InChI=1S/C29H34O14/c30-12-20-22(34)24(36)26(38)28(42-20)40-18-8-6-14(10-16(18)32)4-2-1-3-5-15-7-9-19(17(33)11-15)41-29-27(39)25(37)23(35)21(13-31)43-29/h2,4,6-11,20-39H,1,12-13H2/b4-2+/t20-,21-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1 NKCXUXCXXINIMN-LITNSJRUSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2O)/C=C/CC#Cc2ccc(c(c2)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC129999 n.a. 7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one 5964600 C19H24O5 332.1623739 0.4392 3 2.725 3 2 75.99 7 2 24 0 InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+ QYYKWTUUCOTGNS-JLHYYAGUSA-N C/C(=C\COc1ccc2c(c1)oc(=O)cc2)/CCC(C(O)(C)C)O NPC130012 n.a. [N'-(5-amino-5-carboxypentyl)carbamimidoyl]azanium 3625 C7H16N4O2 189.1351508 -3.1627 1.57 -2.032 5 5 126.84 7 0 13 0 InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1 QUOGESRFPZDMMT-UHFFFAOYSA-O NC(=N)NCCCCC(C(=O)O)[NH3+] NPC130017 n.a. (4R,4aR)-6-acetyl-4,4a-dimethyl-3,4,7,8-tetrahydronaphthalen-2-one 117654813 UNPD215518 C14H18O2 218.1306798 0.4852 2.78 1.957 2 0 34.14 1 2 16 0 InChI=1S/C14H18O2/c1-9-6-13(16)7-12-5-4-11(10(2)15)8-14(9,12)3/h7-9H,4-6H2,1-3H3/t9-,14+/m1/s1 SQIKBHVDPFIEBX-OTYXRUKQSA-N O=C1C[C@@H](C)[C@]2(C(=C1)CCC(=C2)C(=O)C)C NPC130022 n.a. (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 10701737 UNPD131652 C75H112O36 1588.69333 -7.7698 5.75 -1.017 33 17 542.8 24 12 111 3 InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/b14-11+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72+,73+,74+,75-/m1/s1 HDLNHPZHTNFCNP-JJEFWQELSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(CO)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)O)O)OC(=O)/C=C/c2cc(OC)c(c(c2)OC)OC)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC130048 n.a. UNPD150289 C18H28O8 372.1784179 -0.0438 2.56 -0.105 8 3 122.52 10 1 26 0 InChI=1S/C18H28O8/c1-9(2)12(6-13(20)10(3)4)7-25-18-17(23)16(22)15(21)14(26-18)8-24-11(5)19/h12,14-18,21-23H,1,3,6-8H2,2,4-5H3/t12-,14+,15+,16-,17+,18+/m0/s1 XDMRDCGPHBCDLB-DOETWJALSA-N CC(=O)OC[C@H]1O[C@@H](OC[C@@H](C(=C)C)CC(=O)C(=C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC130051 n.a. (Z)-dec-2-en-1-ol 5364953 UNPD158408 28868 C10H20O 156.1514153 -1.114 2.45 3.949 1 1 20.23 7 0 11 0 InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-7,10H2,1H3/b9-8- QOPYYRPCXHTOQZ-HJWRWDBZSA-N CCCCCCC/C=C\CO NPC130057 n.a. UNPD197750 C18H18O7 346.1052529 -1.627 2.67 0.361 1 2 94.45 4 3 25 0 InChI=1S/C18H18O7/c1-22-13-5-4-10(17(23-2)18(13)24-3)11-8-25-14-7-9(19)6-12(20)15(14)16(11)21/h4-7,11,19-20H,8H2,1-3H3/t11-/m1/s1 AWVBLGIHLGQXOY-LLVKDONJSA-N COc1ccc(c(c1OC)OC)[C@H]1COc2c(C1=O)c(O)cc(c2)O NPC130059 n.a. 15894672 UNPD82714 2731 C37H54O10 658.3716979 -0.8492 4.43 3.246 10 3 152.12 8 7 47 0 InChI=1S/C37H54O10/c1-18(13-20(39)30-33(5,6)47-30)27-21(40)14-34(7)24-10-9-23-32(3,4)25(46-31-29(43)28(42)22(41)16-44-31)11-12-36(23)17-37(24,36)15-26(35(27,34)8)45-19(2)38/h10,18,22-23,25-31,41-43H,9,11-17H2,1-8H3/t18-,22+,23+,25+,26-,27+,28+,29-,30+,31+,34+,35-,36-,37+/m1/s1 UDOJTOJMVPPABO-AXXJFKBOSA-N CC(=O)O[C@@H]1C[C@]23C[C@]43CC[C@@H](C([C@@H]4CC=C2[C@]2([C@@]1(C)[C@@H]([C@@H](CC(=O)[C@@H]1OC1(C)C)C)C(=O)C2)C)(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O NPC13006 n.a. (2S,3S,4S)-4-[(5E)-6-carboxyhepta-1,5-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid 11301378 ZINC000095912418 C15H21NO6 311.1368874 -0.1186 2.34 0.154 7 4 123.93 8 1 22 0 InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h5,10-11,13,16H,1,3-4,6-7H2,2H3,(H,17,18)(H,19,20)(H,21,22)/b9-5+/t10-,11+,13-/m0/s1 OKFIHTSZDXUGQB-PGPNUJALSA-N OC(=O)C[C@H]1[C@H](CN[C@@H]1C(=O)O)C(=C)CC/C=C(/C(=O)O)\C NPC130073 n.a. 1H-indol-3-amine 230280 UNPD198651 C8H8N2 132.0687483 -1.1703 2.12 1.42 2 2 41.81 0 2 10 0 InChI=1S/C8H8N2/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,9H2 TXQAZWIBPGKHOX-UHFFFAOYSA-N Nc1c[nH]c2c1cccc2 NPC130085 n.a. UNPD217272 C11H17N3O7 303.1066499 -3.7897 1.57 -1.902 10 8 175.36 1 3 21 1 InChI=1S/C11H17N3O7/c12-9-13-7(18)3-1-10(20,2-15)6-4(16)11(3,14-9)5(17)8(19)21-6/h3-7,15-18,20H,1-2H2,(H3,12,13,14)/t3-,4+,5-,6+,7-,10-,11-/m1/s1 MUWJNPOMZLQMND-WFBDQOJQSA-N OC[C@]1(O)C[C@@H]2[C@@H](O)NC(=N)N[C@]32[C@H]([C@@H]1OC(=O)[C@H]3O)O NPC130086 n.a. ZINC000015249507 C13H12O11 343.0301362 -3.4723 1.68 -1.511 8 5 193.88 5 2 24 0 InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10-7(17)9(23-13(10)22)8(18)11(19)20/h1-2,7-10,14-18H,(H,19,20)/p-1/t7-,8+,9+,10+/m0/s1 GGQABIPBZKETPQ-SGIHWFKDSA-M O[C@H]([C@@H]1OC(=O)[C@@H]([C@H]1O)OC(=O)c1cc([O-])c(c(c1)O)O)C(=O)O NPC130088 n.a. 2-methylpropyl 8-methylnonanoate 91692812 C14H28O2 228.2089301 0.2047 2.78 5.494 2 0 26.3 10 0 16 1 InChI=1S/C14H28O2/c1-12(2)9-7-5-6-8-10-14(15)16-11-13(3)4/h12-13H,5-11H2,1-4H3 DTJLMFONYDSQIM-UHFFFAOYSA-N CC(CCCCCCC(=O)OCC(C)C)C NPC130130 n.a. (7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone 24864269 UNPD65116 C31H36O4 472.2613596 2.5138 4.43 8.493 1 1 55.76 6 4 35 1 InChI=1S/C31H36O4/c1-19(2)12-14-22-20(3)13-15-23(21-10-8-7-9-11-21)27(22)29(33)28-25(32)18-26(34-6)24-16-17-31(4,5)35-30(24)28/h7-13,16-18,22-23,27,32H,14-15H2,1-6H3/t22-,23+,27-/m1/s1 IKCOFAWXKCJEEL-QSEAXJEQSA-N COc1cc(O)c(c2c1C=CC(O2)(C)C)C(=O)[C@@H]1[C@H](CC=C(C)C)C(=CC[C@H]1c1ccccc1)C NPC13014 n.a. (2E)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3-[(3E,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dimethylcyclohexylidene]propanal 10648212 28222 C30H50O4 474.3709101 3.9642 4.32 4.659 4 3 77.76 13 1 34 1 InChI=1S/C30H50O4/c1-22(2)11-8-12-23(3)15-16-28(33)24(4)13-9-18-29(6)27(14-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h11,13,15,21,27-28,31,33-34H,8-10,12,14,16-20H2,1-7H3/b23-15+,24-13+,26-25+/t27-,28?,29+,30+/m1/s1 KVTCHSWVSFQOTP-BTUOOTBZSA-N OCCC[C@@H]1/C(=C(/C=O)\C)/CC[C@]([C@@]1(C)CC/C=C(/C(C/C=C(/CCC=C(C)C)\C)O)\C)(C)O NPC130162 n.a. (13S)-13-[[(4aR,5R,8S,8aR)-5-methoxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl]-1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridine 44567552 37104 C37H45NO5 583.3297735 0.8518 4.87 7.462 2 0 49.39 6 7 43 1 InChI=1S/C37H45NO5/c1-21(2)24-14-15-37(3,41-7)29-12-8-22(16-28(24)29)17-30-34-25(11-13-31(39-5)36(34)40-6)26-10-9-23-18-32-33(43-20-42-32)19-27(23)35(26)38(30)4/h9-11,13,16,18-19,21,24,28-30H,8,12,14-15,17,20H2,1-7H3/t24-,28-,29+,30-,37+/m0/s1 RDACIPRKFVDYFL-UKWZVJSOSA-N CO[C@]1(C)CC[C@H]([C@H]2[C@H]1CCC(=C2)C[C@H]1c2c(OC)c(OC)ccc2c2c(N1C)c1cc3OCOc3cc1cc2)C(C)C NPC130173 n.a. 101690807 ZINC000095912653 12294 C30H46O5 486.3345246 0.703 4.21 5.111 5 3 86.99 0 4 35 1 InChI=1S/C30H46O5/c1-24(2)18-8-11-26(4)19(25(18,3)10-9-20(24)32)16-17(31)21-22-29(7,34)28(6)13-15-30(22,23(33)35-28)14-12-27(21,26)5/h17-20,31-32,34H,8-16H2,1-7H3/t17-,18+,19-,20+,25+,26-,27-,28+,29+,30-/m1/s1 VVBNPPRBOSVRPD-KDDZNPEYSA-N O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2(C1=C1[C@@]3(CC2)CC[C@@]([C@@]1(C)O)(OC3=O)C)C)C)(C)C)O NPC130178 n.a. 10459979 2659 C28H30O11 542.1788118 -1.8433 3.33 2.767 11 3 165.89 5 6 39 1 InChI=1S/C28H30O11/c1-12-14-9-16-27-11-37-28(25(35)36-3,22(32)18(31)20(27)26(14,2)10-15(29)17(12)30)21(27)19(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-8,14,16,18-22,30-32H,9-11H2,1-3H3/t14-,16-,18-,19-,20-,21-,22+,26+,27-,28+/m1/s1 TUKVWIYSWDDKKX-JFVPGOINSA-N COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)c2ccccc2)C(=O)O[C@@H]4C[C@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O NPC130182 n.a. 24883709 12662 C22H33NO3 359.2460439 -1.8797 3.44 1 4 3 63.93 1 4 26 0 InChI=1S/C22H33NO3/c1-4-23-10-20(3)7-6-15(24)22-14(20)9-13(18(22)23)21-8-5-12(11(2)19(21)26)16(25)17(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13+,14-,15?,16-,17+,18+,19+,20?,21?,22?/m0/s1 DHFGSUNKOXDUNF-BXVOGLBVSA-N CCN1CC2(C)CCC(C34[C@H]1[C@@H](C[C@@H]23)C12[C@H]4[C@@H](O)[C@@H](CC1)C(=C)[C@H]2O)O NPC130199 n.a. 1-methylquinolin-4-one 6748 ZINC000000265414 C10H9NO 159.0684139 -0.3082 2.34 2.732 2 0 20.31 0 2 12 0 InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3 CSJAXRKDCCWCSJ-UHFFFAOYSA-N Cn1ccc(=O)c2c1cccc2 NPC130210 n.a. (3aR,4S,7aR)-2-acetyl-3a,4-dimethyl-4,6,7,7a-tetrahydro-1H-inden-5-one 10512475 UNPD32329 C13H18O2 206.1306798 0.627 2.67 1.219 2 0 34.14 1 2 15 0 InChI=1S/C13H18O2/c1-8-12(15)5-4-11-6-10(9(2)14)7-13(8,11)3/h7-8,11H,4-6H2,1-3H3/t8-,11-,13-/m1/s1 JJZRURWGJILXRH-XTWCZFFVSA-N O=C1CC[C@H]2[C@]([C@@H]1C)(C)C=C(C2)C(=O)C NPC130216 n.a. [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,10R,11R,12aR,14bS)-8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate 101103167 UNPD165545 3396 C48H78O19 958.5137303 -4.4034 4.65 2.373 19 12 315.21 9 8 67 2 InChI=1S/C48H78O19/c1-19-11-12-48(14-13-46(7)22(28(48)20(19)2)9-10-27-45(6)15-24(51)39(60)44(4,5)38(45)23(50)16-47(27,46)8)43(61)67-42-35(58)32(55)30(53)26(65-42)18-62-40-36(59)33(56)37(25(17-49)64-40)66-41-34(57)31(54)29(52)21(3)63-41/h9,19-21,23-42,49-60H,10-18H2,1-8H3/t19-,20+,21+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,38+,39+,40-,41+,42+,45-,46-,47-,48+/m1/s1 SOOVZDUBVGGAAJ-MIZJYBFXSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]([C@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)C[C@@H](O)[C@@H]3[C@]5(C)C[C@H]([C@@H](C3(C)C)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC130235 n.a. [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl]methyl benzoate 92735 ZINC000004098879 C20H22O8 390.1314677 -2.2867 2.78 2.973 7 4 125.68 7 3 28 0 InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1 HHSKNLJWHGXWPK-BFMVXSJESA-N OCc1ccccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O NPC130245 n.a. (4-hydroxy-6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl) acetate 25141336 ZINC000013383043 342 C17H22O4 290.1518092 -1.3399 2.89 3.189 2 1 55.76 3 3 21 0 InChI=1S/C17H22O4/c1-11(18)21-13-4-7-17(8-5-13)6-3-12-9-14(20-2)10-15(19)16(12)17/h9-10,13,19H,3-8H2,1-2H3 MNFMEFPMUGWNCI-UHFFFAOYSA-N COc1cc(O)c2c(c1)CCC12CCC(CC1)OC(=O)C NPC130249 n.a. (4S,4aR,6R,8aR)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one 101306823 ZINC000085725646 25778 C15H24O 220.1827154 1.9677 3 4.402 1 0 17.07 1 2 16 0 InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12+,13-,15+/m0/s1 YHPOLTFUARNADB-SFDCQRBFSA-N CC(=C)[C@@H]1CC[C@@H]2[C@@](C1)(C)[C@@H](C)CCC2=O NPC130254 n.a. (1S,4R,4aS)-1-methyl-6-methylidene-4-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1,4a-diol 91747826 33722 C15H26O2 238.1932801 0.5721 2.89 2.771 2 2 40.46 1 2 17 0 InChI=1S/C15H26O2/c1-10(2)12-7-8-14(4,16)13-6-5-11(3)9-15(12,13)17/h10,12-13,16-17H,3,5-9H2,1-2,4H3/t12-,13?,14+,15+/m1/s1 AHNGXHRYFGQWSL-URLJDCLXSA-N C=C1CCC2[C@@](C1)(O)[C@H](CC[C@]2(C)O)C(C)C NPC130283 n.a. UNPD144351 C21H24O7 388.1522031 -0.0692 3 2.791 5 1 83.45 5 4 28 0 InChI=1S/C21H24O7/c1-5-6-13-16-11(2)17(12-7-8-14-15(9-12)27-10-26-14)21(25-4,19(16)22)28-20(23)18(13)24-3/h5,7-9,11,16-17,19,22H,1,6,10H2,2-4H3/t11-,16-,17-,19+,21-/m1/s1 PPOVKVBQFPRPNH-LNGDSTGCSA-N C=CCC1=C(OC)C(=O)O[C@]2([C@H]([C@@H]1[C@@H](C)[C@@H]2c1ccc2c(c1)OCO2)O)OC NPC130284 n.a. (2S)-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol 44257179 ZINC000014806025 C16H16O4 272.104859 -1.4025 2.78 2.489 0 2 58.92 2 3 20 0 InChI=1S/C16H16O4/c1-19-15-7-4-11(8-13(15)18)14-6-3-10-2-5-12(17)9-16(10)20-14/h2,4-5,7-9,14,17-18H,3,6H2,1H3/t14-/m0/s1 KGTOSQKIOMIICT-AWEZNQCLSA-N COc1ccc(cc1O)[C@@H]1CCc2c(O1)cc(cc2)O NPC130286 n.a. [(7R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (E)-2-methylbut-2-enoate 5318830 1234 C13H19NO3 237.1364935 0.7337 2.45 0.583 4 1 49.77 4 2 17 0 InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12?/m1/s1 VYUQPLFRNDQDHW-YKSZOPSQSA-N C/C=C(/C(=O)OCC1=CCN2C1[C@H](O)CC2)\C NPC130287 n.a. (2S,3R,4S,5R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]oxane-3,4,5-triol 5319280 13554 C30H48O10 568.3247477 -0.9693 3.66 2.685 10 6 158.3 6 5 40 1 InChI=1S/C30H48O10/c1-6-29(4)12-15-7-8-19-28(2,3)20(39-27-25(36)23(34)18(13-31)38-27)9-10-30(19,5)16(15)11-21(29)40-26-24(35)22(33)17(32)14-37-26/h6,12,16-27,31-36H,1,7-11,13-14H2,2-5H3/t16?,17-,18+,19?,20?,21?,22+,23+,24-,25-,26+,27+,29?,30?/m1/s1 VUECSBXQKFKTMK-NKVZXIMRSA-N OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)OC1CCC2(C(C1(C)C)CCC1=CC(C(CC21)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)(C)C=C)C NPC130288 n.a. (4aR,7R,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one 442420 ZINC000004098335 2566 C9H14O2 154.0993797 -0.0123 2.23 2.119 2 0 26.3 0 2 11 0 InChI=1S/C9H14O2/c1-6-2-3-7-4-9(10)11-5-8(6)7/h6-8H,2-5H2,1H3/t6-,7-,8-/m1/s1 VGWJUWSHYRJZKH-BWZBUEFSSA-N O=C1OC[C@H]2[C@@H](C1)CC[C@H]2C NPC130290 n.a. 11061244 2207 C35H58O10 638.4029981 -2.0004 4.21 3.411 10 7 169.3 4 7 45 1 InChI=1S/C35H58O10/c1-29(2)18-8-9-19-32(6)27(41)25(40)26(31(5)12-10-22(45-31)30(3,4)42)33(32,7)20(37)14-35(19)16-34(18,35)13-11-21(29)44-28-24(39)23(38)17(36)15-43-28/h17-28,36-42H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,22?,23+,24-,25-,26-,27+,28+,31+,32-,33-,34-,35+/m1/s1 RXJRCRXMTRIYTO-WUOIPGKASA-N O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)C[C@H](O)[C@]2([C@@]1(C)[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CCC(O1)C(O)(C)C)O)C NPC130298 n.a. UNPD51828 C13H20O 192.1514153 2.4302 2.78 3.704 1 1 20.23 2 1 14 0 InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-8,11,14H,9H2,1-4H3/b8-7+/t11-/m1/s1 SJICFWRZYCWFOK-WSKFYRRCSA-N C[C@H](/C=C/C1=C(C)C=CCC1(C)C)O NPC130306 n.a. 3,3,6-trimethylhepta-1,5-dien-4-one 68346 ZINC000001846548 1795 C10H16O 152.1201151 2.8074 2.45 2.629 1 0 17.07 3 0 11 0 InChI=1S/C10H16O/c1-6-10(4,5)9(11)7-8(2)3/h6-7H,1H2,2-5H3 OTYVBQZXUNBRTK-UHFFFAOYSA-N C=CC(C(=O)C=C(C)C)(C)C NPC130308 n.a. ZINC000087515158 C40H56O4 600.4178603 6.9478 5.42 6.456 4 2 58.92 8 4 44 1 InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33+,34+,39-,40+/m0/s1 YLUSVJDFTAATNS-KRNYIBEKSA-N O[C@@H]1C[C@]2(C)O[C@H](C=C2C(C1)(C)C)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/[C@H]1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C)\C)/C)/C NPC130314 n.a. (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 91895349 C21H22O10 434.1212969 -4.0501 2.67 -1.178 6 7 177.14 3 4 31 1 InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14+,17+,18-,19+,21+/m0/s1 VPQWOQSQAVBHEV-MORHTPAJSA-N OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O NPC130315 n.a. UNPD64426 C16H16O5 288.0997736 -1.3917 2.67 1.692 1 4 90.15 1 3 21 0 InChI=1S/C16H16O5/c1-8-4-10(17)6-15-11(8)7-14(20)16(21-15)9-2-3-12(18)13(19)5-9/h2-6,14,16-20H,7H2,1H3/t14-,16+/m0/s1 LPTRNLNOHUVQMS-GOEBONIOSA-N Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H](Cc2c(c1)C)O NPC130319 n.a. UNPD153554 C16H29NO4 299.2096584 -2.5715 2.67 1.168 5 2 70 7 2 21 0 InChI=1S/C16H29NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h11-14,18,20H,4-10H2,1-3H3/t11-,12-,13-,14-,16-/m0/s1 VBLBKKUAYMFOAG-YGJAXBLXSA-N CC[C@@H]([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@@H](O)C)O)C NPC130329 n.a. 25202506 8370 C19H24O6 347.1494635 -1.1889 2.89 -0.785 6 2 106.89 1 5 25 0 InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 JLJLRLWOEMWYQK-SNTJWBGVSA-M [O-]C(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)CC[C@@H]([C@]2(C)C(=O)O3)O NPC13033 n.a. (9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 45038166 1169 C19H26O2 286.1932801 0.8312 3.33 3.028 2 0 34.14 0 4 21 0 InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14?,15-,16-,18-,19-/m0/s1 AEMFNILZOJDQLW-PAZXDIGFSA-N O=C1CC[C@]2(C(=C1)CCC1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C NPC130334 n.a. (4aR,9aR,10R)-10-hydroxy-2-methyl-4,4a,9a,10-tetrahydro-1H-anthracen-9-one 101064500 UNPD11144 C15H16O2 228.1150298 0.0725 2.89 2.649 2 1 37.3 0 3 17 0 InChI=1S/C15H16O2/c1-9-6-7-12-13(8-9)15(17)11-5-3-2-4-10(11)14(12)16/h2-6,12-14,16H,7-8H2,1H3/t12-,13-,14+/m1/s1 ZFJHEGLUSLQBNU-MCIONIFRSA-N CC1=CC[C@@H]2[C@@H](C1)C(=O)c1c([C@@H]2O)cccc1 NPC130341 n.a. (3-hydroxyindol-1-yl)-phenylmethanone 46850030 UNPD57667 C15H11NO2 237.0789786 -1.0951 2.78 4.261 2 1 42.23 2 3 18 0 InChI=1S/C15H11NO2/c17-14-10-16(13-9-5-4-8-12(13)14)15(18)11-6-2-1-3-7-11/h1-10,17H JDFIINWLCIARDQ-UHFFFAOYSA-N O=C(n1cc(c2c1cccc2)O)c1ccccc1 NPC130342 n.a. (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid 5318059 ZINC000031160567 C22H20O12 476.0954761 -3.581 2.56 0.172 7 6 192.44 5 4 34 1 InChI=1S/C22H20O12/c1-31-19-13(33-22-18(28)16(26)17(27)20(34-22)21(29)30)7-12-14(15(19)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,16-18,20,22-23,25-28H,1H3,(H,29,30)/t16-,17-,18+,20-,22+/m0/s1 GVEZRDBRYNJUDQ-QSUZLTIMSA-N COc1c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O NPC130348 n.a. 72285 C41H30O27 954.0974457 -6.8232 3 -1.67 15 13 447.09 5 8 68 2 InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18+,22-,30-,31?,33-,34+,41-/m0/s1 HGJXAVROWQLCTP-VMXBZOPGSA-N OC(=O)C[C@@H]1C(=O)OC2[C@H]3COC(=O)c4cc(O)c(c(c4c4c(C(=O)O[C@@H]2[C@@H](OC(=O)c2c5[C@H]1[C@H](O)C(=O)Oc5c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c4O)O)O)O NPC130382 n.a. UNPD191647 C43H66O15 822.4401714 -2.5316 4.54 3.058 15 5 209.13 9 8 58 1 InChI=1S/C43H66O15/c1-19-10-13-43(52-17-19)20(2)32-29(58-43)16-28-26-9-8-24-14-25(46)15-31(42(24,7)27(26)11-12-41(28,32)6)56-40-38(57-39-35(49)34(48)33(47)21(3)53-39)36(50)37(54-23(5)45)30(55-40)18-51-22(4)44/h8,19-21,25-40,46-50H,9-18H2,1-7H3/t19-,20+,21+,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38-,39+,40+,41+,42+,43-/m1/s1 CLADHKARXZAKJF-RXXFRQGSSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@H]1CC=C3[C@]([C@@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)OC(=O)C)C NPC130385 n.a. 5320573 17306 C27H38O11 538.241412 -1.7039 3.22 -0.389 11 4 169.05 4 5 38 1 InChI=1S/C27H38O11/c1-10-6-14(36-25-20(32)19(31)18(30)15(9-28)37-25)24(34)27(4)12(10)7-16-26(3)13(8-17(29)38-16)11(2)22(35-5)21(33)23(26)27/h10,12-16,18-20,23,25,28,30-32H,6-9H2,1-5H3/t10?,12?,13-,14?,15+,16+,18?,19-,20?,23?,25+,26+,27-/m0/s1 WURBSTOWFYGBJO-RNIZRWKISA-N OC[C@H]1O[C@@H](OC2CC(C)C3[C@@](C2=O)(C)C2C(=O)C(=C([C@H]4[C@@]2([C@@H](C3)OC(=O)C4)C)C)OC)C([C@H](C1O)O)O NPC130391 n.a. 12304036 ZINC000029746995 C21H21NO5 367.1419728 -0.1801 3.11 2.153 2 0 57.23 0 5 27 0 InChI=1S/C21H21NO5/c1-12-14-3-4-17-21(27-11-24-17)16(14)9-22(2)6-5-13-7-18-19(26-10-25-18)8-15(13)20(12)23/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m1/s1 WOLWLEQYUFDNTA-GFCCVEGCSA-N CN1CCc2cc3OCOc3cc2C(=O)[C@@H](c2c(C1)c1OCOc1cc2)C NPC130395 n.a. (2R,3R,4S,4aR,6aR,6bS,14aR,14bR)-2,3-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,14,14a-decahydropicene-4-carboxylic acid 11568667 ZINC000035827955 C29H40O4 452.2926598 1.6896 4.21 9.298 4 3 77.76 1 5 33 1 InChI=1S/C29H40O4/c1-16-7-8-18-11-13-27(4)19(23(18)17(16)2)9-10-21-26(3)15-20(30)24(31)29(6,25(32)33)22(26)12-14-28(21,27)5/h7-9,20-22,24,30-31H,10-15H2,1-6H3,(H,32,33)/t20-,21-,22-,24+,26-,27-,28-,29+/m1/s1 JMQNCNOQIYLMHF-KSSXZEKWSA-N O[C@@H]1C[C@@]2(C)[C@H]([C@]([C@H]1O)(C)C(=O)O)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CCc1c2c(C)c(cc1)C)C NPC130396 n.a. UNPD112352 C19H24O4 316.1674592 1.9904 3.11 3.917 3 2 66.76 4 2 23 0 InChI=1S/C19H24O4/c1-12(2)5-7-14-9-13(6-8-17(21)22)10-15-11-16(20)19(3,4)23-18(14)15/h5-6,8-10,16,20H,7,11H2,1-4H3,(H,21,22)/b8-6+/t16-/m1/s1 LFVIFYAUZBCUOY-IQIBNGDESA-N CC(=CCc1cc(/C=C/C(=O)O)cc2c1OC(C)(C)[C@@H](C2)O)C NPC13040 n.a. 8-(3-heptyloxiran-2-yl)oct-1-en-4,6-diyn-3-one 5320336 29979 C17H22O2 258.1619799 -0.3514 3.11 4.887 2 0 29.6 8 1 19 0 InChI=1S/C17H22O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,16-17H,2-3,5-7,10,13-14H2,1H3 WIONCQLWGYLTME-UHFFFAOYSA-N CCCCCCCC1OC1CC#CC#CC(=O)C=C NPC130413 n.a. UNPD138985 C31H48O4 484.35526 2.1966 4.43 7.293 4 3 77.76 2 5 35 1 InChI=1S/C31H48O4/c1-26(2)21-10-13-31(7)22(29(21,5)12-11-23(26)32)9-8-19-20-16-28(4,18-25(34)35)24(33)17-27(20,3)14-15-30(19,31)6/h8-9,21-24,32-33H,10-18H2,1-7H3,(H,34,35)/t21-,22+,23-,24+,27-,28+,29-,30+,31+/m0/s1 LVDCSJMXTGYRIV-VSAOQPHOSA-N OC(=O)C[C@@]1(C)CC2=C3C=C[C@H]4[C@@]([C@]3(C)CC[C@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O NPC130434 n.a. MOL006010 C37H60O12 696.4084774 -2.3433 4.21 3.737 12 8 206.6 7 6 49 2 InChI=1S/C37H60O12/c1-32(2)11-12-37(31(46)47-6)20(13-32)19-7-8-23-33(3)14-21(41)29(49-30-28(45)27(44)26(43)22(16-38)48-30)36(17-39,18-40)24(33)9-10-34(23,4)35(19,5)15-25(37)42/h7,20-30,38-45H,8-18H2,1-6H3/t20-,21-,22+,23+,24-,25-,26+,27+,28+,29-,30-,33+,34+,35+,37+/m0/s1 MUVOHCCQVMWBML-XYBQGSTDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)OC)O)C)C)[C@@H]([C@@H]([C@@H]1O)O)O NPC130439 n.a. (4aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6-tetrahydronaphthalen-2-one 6428385 ZINC000015207432 C15H22O 218.1670653 1.7941 3 3.574 1 0 17.07 1 2 16 0 InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h9-10H,5-8H2,1-4H3/t15-/m1/s1 NUIFDRMJKLJEJE-OAHLLOKOSA-N CC(C1=CC2=C(C)C(=O)CC[C@]2(CC1)C)C NPC130444 n.a. (4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one 11877466 20696 C30H48O 424.3705162 4.0333 4.65 10.745 1 0 17.07 0 5 31 1 InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22-,23-,27+,28+,29+,30-/m1/s1 DBCAVZSSFGIHQZ-IBNFAKHRSA-N O=C1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C NPC130457 n.a. 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one 5379286 UNPD776 41033 C17H14O8 346.0688674 -2.4484 2.45 0.145 1 4 125.68 3 3 25 0 InChI=1S/C17H14O8/c1-23-13-4-7(3-9(19)15(13)21)11-5-8(18)14-12(25-11)6-10(20)17(24-2)16(14)22/h3-6,19-22H,1-2H3 HVPOSSMBPDMQAY-UHFFFAOYSA-N COc1cc(cc(c1O)O)c1cc(=O)c2c(o1)cc(c(c2O)OC)O NPC13050 n.a. 5-methoxy-8,8-dimethyl-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one 5319382 ZINC000014589303 13800 C25H24O5 404.1623739 1.4009 3.66 5.766 2 0 61.83 4 4 30 1 InChI=1S/C25H24O5/c1-14(2)21(27)20-23-16(11-12-25(3,4)30-23)22-19(24(20)28-5)17(13-18(26)29-22)15-9-7-6-8-10-15/h6-14H,1-5H3 YZTNMIZRHXSBOA-UHFFFAOYSA-N COc1c(C(=O)C(C)C)c2OC(C)(C)C=Cc2c2c1c(cc(=O)o2)c1ccccc1 NPC130530 n.a. UNPD194683 C27H42O4 430.3083098 0.0544 3.99 5.229 4 2 58.92 0 6 31 1 InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16-,18+,19-,20+,21+,22+,23-,24-,25-,26-,27+/m0/s1 ORXKASWXOVPKDV-OXXDDLKASA-N C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C NPC13055 n.a. (1R,3aR,5aR,5bR,7aR,11R,11aS,11bS,12R,13aR,13bR)-11,12-dihydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one 13969547 UNPD39018 C30H48O3 456.3603454 2.4616 4.43 7.757 3 2 57.53 1 5 33 1 InChI=1S/C30H48O3/c1-17(2)18-9-11-27(5)13-14-28(6)19(24(18)27)15-20(31)25-29(28,7)12-10-21-26(3,4)22(32)16-23(33)30(21,25)8/h18-21,23-25,31,33H,1,9-16H2,2-8H3/t18-,19+,20+,21-,23+,24+,25-,27+,28+,29+,30+/m0/s1 PLLILOVVTMRYNY-CPAQQGGNSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1C[C@@H](O)[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)CC(=O)C1(C)C)C NPC130554 n.a. 4962 C22H30O6 390.2042387 -0.1509 3.22 0.289 6 3 104.06 3 4 28 0 InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3 BOJKFRKNLSCGHY-UHFFFAOYSA-N OCC1=CC2C3C(C3(C)C)(OC(=O)C)CC(C2(C2C(C1)(O)C(=O)C(=C2)C)O)C NPC13059 n.a. (E)-docos-13-enoic acid 5282772 UNPD143078 25772 C22H42O2 338.3184806 -3.4947 3.66 10.468 2 1 37.3 19 0 24 2 InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9+ DPUOLQHDNGRHBS-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O NPC130590 n.a. 1,6,7-trihydroxy-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one 5318081 ZINC000033831623 9612 C20H20O12 452.0954761 -4.0578 2.34 -1.472 6 7 195.6 4 4 32 1 InChI=1S/C20H20O12/c1-29-11-4-10-13(14(24)6-2-7(22)8(23)3-9(6)30-10)16(26)19(11)32-20-18(28)17(27)15(25)12(5-21)31-20/h2-4,12,15,17-18,20-23,25-28H,5H2,1H3/t12-,15-,17+,18-,20+/m1/s1 JQXQSODWXYOXRX-DPZUNCSASA-N OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)c2c(o3)cc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC130592 n.a. 4-[(R)-hydroxy(piperidin-2-yl)methyl]benzene-1,2-diol 10198398 15645 C12H17NO3 223.1208434 -2.7545 2.34 0.831 2 4 72.72 2 2 16 0 InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/t9?,12-/m1/s1 IYMMESGOJVNCKV-FFFFSGIJSA-N O[C@H](c1ccc(c(c1)O)O)C1CCCCN1 NPC130593 n.a. UNPD189012 C46H91NO6 753.6846396 -11.2647 5.75 17.322 7 6 133.74 42 0 53 3 InChI=1S/C46H91NO6/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-42(49)45(52)39-44(51)41(40-48)47-46(53)43(50)38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h31,33,41-45,48-52H,3-30,32,34-40H2,1-2H3,(H,47,53)/b33-31+/t41-,42-,43+,44-,45+/m0/s1 WMSTYORGQUJTHV-IAZNAPCKSA-N CCCCCCCCCCCCCCCCCC/C=C/CC[C@@H]([C@@H](C[C@@H]([C@@H](N=C([C@@H](CCCCCCCCCCCCCCCC)O)O)CO)O)O)O NPC130599 n.a. 50917280 C48H74O19 954.4824301 -2.445 4.65 4.469 19 7 283.73 15 8 67 3 InChI=1S/C48H74O19/c1-22(50)61-36-27(63-32(55)17-31(53)54)20-60-41(37(36)62-23(2)51)66-29-11-13-48-21-47(48)15-14-44(7)38(46(9)12-10-30(67-46)43(5,6)59)24(52)18-45(44,8)28(47)16-25(39(48)42(29,3)4)64-40-35(58)34(57)33(56)26(19-49)65-40/h24-30,33-41,49,52,56-59H,10-21H2,1-9H3,(H,53,54)/t24-,25-,26+,27+,28-,29-,30-,33+,34-,35+,36-,37+,38-,39-,40+,41-,44+,45-,46+,47-,48+/m0/s1 BNTPSXOHFWUAIB-UCTCECGMSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)CC(=O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC1306 n.a. (2S,3R,4S,5S,6R)-2-[[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 11081337 UNPD141565 C23H28O11 480.1631617 -3.1904 2.78 -0.5 6 7 178.53 5 4 34 1 InChI=1S/C23H28O11/c1-9-12(25)7-16-11(21(9)34-23-20(30)19(29)18(28)17(8-24)33-23)6-14(27)22(32-16)10-3-4-15(31-2)13(26)5-10/h3-5,7,14,17-20,22-30H,6,8H2,1-2H3/t14-,17-,18-,19+,20-,22-,23+/m1/s1 SGIJABSMVMEZHL-GHWJUWFCSA-N OC[C@H]1O[C@@H](Oc2c3C[C@@H](O)[C@H](Oc3cc(c2C)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC130600 n.a. (3R,4S,4aS,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one 442371 ZINC000015261693 8793 C14H20O2 220.1463299 0.6116 2.78 2.585 2 1 37.3 1 2 16 0 InChI=1S/C14H20O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h7,9-10,12,14,16H,1,4-6H2,2-3H3/t9-,10+,12-,14+/m0/s1 AUWWCTMETLOZSD-HEQLZXTPSA-N CC(=C)[C@@H]1CCC2=CC(=O)[C@@H]([C@H]([C@@H]2C1)C)O NPC130603 n.a. MOL007540 C10H18O2 170.1306798 0.1769 2.34 1.493 2 2 40.46 0 2 12 0 InChI=1S/C10H18O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8+,10-/m0/s1 HLVIHBJQDKVEAL-WHQQTDPMSA-N O[C@@H]1C[C@@]2(C([C@H]1C[C@H]2O)(C)C)C NPC130625 n.a. UNPD105138 C41H32O28 972.1080104 -6.0745 2.89 -2.373 19 11 450 7 8 69 2 InChI=1S/C41H32O28/c42-13-1-8(2-14(43)24(13)50)34(55)69-41-33-32-29(64-37(58)11(5-18(46)47)21-23-10(36(57)68-33)4-16(45)26(52)31(23)66-40(61)28(21)54)17(63-41)7-62-35(56)9-3-15(44)25(51)30-22(9)20(27(53)39(60)65-30)12(6-19(48)49)38(59)67-32/h1-4,11-12,17,20-21,27-29,32-33,41-45,50-54H,5-7H2,(H,46,47)(H,48,49)/t11-,12-,17+,20-,21-,27-,28-,29+,32-,33+,41-/m0/s1 RQCWVRZKLJDIFK-UEMQHOQISA-N OC(=O)C[C@@H]1C(=O)O[C@@H]2[C@H]3COC(=O)c4cc(O)c(c5c4[C@H]([C@@H](C(=O)O[C@@H]2[C@@H](OC(=O)c2c4[C@H]1[C@H](O)C(=O)Oc4c(c(c2)O)O)[C@@H](O3)OC(=O)c1cc(O)c(c(c1)O)O)CC(=O)O)[C@H](O)C(=O)O5)O NPC130628 n.a. (2R,3R,4S,5S,6R)-2-[(6E,12E)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 24787197 C20H28O8 396.1784179 -1.9026 2.78 0.344 8 6 139.84 9 1 28 1 InChI=1S/C20H28O8/c21-12-8-5-3-1-2-4-6-10-15(11-7-9-13-22)27-20-19(26)18(25)17(24)16(14-23)28-20/h5-6,8,10,15-26H,7,9,11-14H2/b8-5+,10-6+/t15?,16-,17-,18+,19-,20-/m1/s1 SEILEXLUXQOARF-PRANTESUSA-N OCCCCC(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C=C/C#CC#C/C=C/CO NPC130648 n.a. 5319928 15039 C34H22O10 590.1212969 -2.4267 4.1 4.369 2 4 155.89 4 8 44 0 InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-14,30-31,35-38H,1H3 YZGCRYQEDYGFIA-UHFFFAOYSA-N Oc1ccc(c(c1)O)C(=O)Oc1cc(cc2c1C1C(O2)C2=CC(C1=O)(C)Oc1c2ccc(c1)O)c1oc2c(c1)ccc(c2)O NPC13065 n.a. UNPD194721 C30H52O 428.4018163 3.0573 4.65 13.026 1 1 20.23 0 5 31 1 InChI=1S/C30H52O/c1-25(2)13-14-27(5)15-17-29(7)22-10-9-20-24(21(31)11-12-26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28+,29+,30+/m1/s1 RMJFLLNTYHPWAA-UKHCYQCCSA-N O[C@@H]1CCC([C@H]2[C@H]1[C@@]1(C)CC[C@@]3([C@@]([C@H]1CC2)(C)CC[C@@]1([C@@H]3CC(C)(C)CC1)C)C)(C)C NPC130658 n.a. 4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one 3009225 ZINC000003594418 C16H14O5 286.0841235 0.6166 2.67 1.55 2 1 68.9 4 3 21 0 InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m1/s1 BVMOMQJYQYBMKL-GFCCVEGCSA-N O=c1ccc2c(o1)cc1c(c2OC[C@H](C(=C)C)O)cco1 NPC130661 n.a. (4R,4aS,5R,8S,8aR)-4-hydroxy-5-methyl-7-oxo-8-(3-oxoprop-1-en-2-yl)-4,4a,5,6,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid 101625530 UNPD48775 C15H18O5 278.1154237 -0.6771 2.56 -0.407 5 2 91.67 3 2 20 0 InChI=1S/C15H18O5/c1-7-3-11(17)14(8(2)6-16)10-4-9(15(19)20)5-12(18)13(7)10/h4,6-7,10,12-14,18H,2-3,5H2,1H3,(H,19,20)/t7-,10-,12-,13+,14-/m1/s1 HOMBCMTVOCZMMX-WUTMKBSZSA-N O=CC(=C)[C@H]1C(=O)C[C@H]([C@H]2[C@H]1C=C(C[C@H]2O)C(=O)O)C NPC130686 n.a. ZINC000085508911 C27H32O11 532.1944618 -3.0715 3.22 1.975 7 6 175.37 7 4 38 1 InChI=1S/C27H32O11/c1-12-19(30)21(32)22(33)26(36-12)38-25-20(31)18-17(29)11-16(28)15(9-10-27(2,3)34)24(18)37-23(25)13-5-7-14(35-4)8-6-13/h5-8,11-12,19,21-22,26,28-30,32-34H,9-10H2,1-4H3/t12-,19-,21+,22+,26-/m1/s1 MDKYYFBRCUVEAN-ITOZWUGLSA-N COc1ccc(cc1)c1oc2c(CCC(O)(C)C)c(O)cc(c2c(=O)c1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O NPC130700 n.a. 1-isothiocyanato-8-methylsulfanyloctane 10171359 UNPD141288 C10H19NS2 217.0958916 -0.9718 2.23 5.058 1 0 69.75 9 0 13 1 InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3 BFBMDZOSZQDEKW-UHFFFAOYSA-N CSCCCCCCCCN=C=S NPC130704 n.a. UNPD18598 C27H30O10 514.1838972 -1.6459 3.33 2.872 6 5 155.14 6 4 37 0 InChI=1S/C27H30O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h5-9,11,13,20,22-23,27-30,32-33H,10H2,1-4H3/t13-,20-,22+,23+,27+/m0/s1 NGMYNFJANBHLKA-JOZACINJSA-N COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC130734 n.a. 90450918 C27H42O4 430.3083098 -0.238 3.99 5.019 4 1 55.76 0 6 31 1 InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-21,23-24,28H,5-14H2,1-4H3/t15?,16-,17-,18+,19-,20-,21+,23-,24-,25+,26-,27+/m0/s1 WOJKRRDDERNLBU-IOKNOJCOSA-N CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC(=O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NPC130739 n.a. 101634584 UNPD67883 3299 C26H38O13 558.2312413 -3.7112 2.89 -1.639 13 8 215.83 3 6 39 2 InChI=1S/C26H38O13/c1-8-4-11(37-22-18(31)17(30)15(28)12(6-27)38-22)20(33)24(3)10(8)5-13-25-7-36-26(35,23(24)25)19(32)9(2)14(25)16(29)21(34)39-13/h4,9-20,22-23,27-33,35H,5-7H2,1-3H3/t9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20-,22-,23-,24-,25+,26+/m1/s1 NXZXPYYKGQCDRO-CXGAXAQUSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@]4(O)OC[C@]52[C@@H](C3)OC(=O)[C@@H]([C@H]5[C@H]([C@H]4O)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC130745 n.a. [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethylimino-methyl-oxidoazanium 22524408 15378 C20H36N2O17 576.2013977 -7.5743 1.57 -5.117 17 10 298.79 10 3 39 2 InChI=1S/C20H36N2O17/c1-22(33)21-5-35-19-16(32)17(11(27)7(3-24)37-19)39-20-15(31)13(29)10(26)8(38-20)4-34-18-14(30)12(28)9(25)6(2-23)36-18/h6-20,23-32H,2-5H2,1H3/t6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1 STHHNNUYQQUJGY-KQYPMAIESA-N OC[C@H]1O[C@@H](OCN=N(=O)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O)O NPC130754 n.a. 4-(3-hydroxypropyl)-2-methoxyphenol 16822 ZINC000001531840 C10H14O3 182.0942943 -1.1864 2.23 1.085 1 2 49.69 4 1 13 0 InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3 MWOMNLDJNQWJMK-UHFFFAOYSA-N OCCCc1ccc(c(c1)OC)O NPC130760 n.a. (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 53477767 9457 C28H34O15 610.1897704 -4.86 2.89 -1.489 10 8 234.29 7 5 43 1 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1 QUQPHWDTPGMPEX-UNZJSITISA-N COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)OC1O[C@H](CO[C@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O NPC130775 n.a. (4S,5R)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one 58473850 UNPD44506 C21H30O5 362.2093241 1.8451 3.22 3.853 5 2 91.67 8 1 26 0 InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3/t15-,21+/m0/s1 QARXXMMQVDCYGZ-YCRPNKLZSA-N CC(CC(=O)C1=C(O)[C@]([C@H](C1=O)CC=C(C)C)(O)C(=O)CC=C(C)C)C NPC130798 n.a. [(4Z)-4-[2-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate 71589914 C22H32O6 392.2198887 0.051 3.22 3.653 6 2 93.06 5 3 28 0 InChI=1S/C22H32O6/c1-13-5-8-18-21(3,10-9-19(25)22(18,4)12-23)16(13)7-6-15-17(28-14(2)24)11-27-20(15)26/h6,16-19,23,25H,1,5,7-12H2,2-4H3/b15-6- BIBPDMPNXWHNPK-UUASQNMZSA-N OCC1(C)C(O)CCC2(C1CCC(=C)C2C/C=C\1/C(COC1=O)OC(=O)C)C NPC130799 n.a. UNPD36623 C31H48O6 516.3450893 0.6701 4.21 8.45 6 0 86.74 7 4 37 1 InChI=1S/C31H48O6/c1-9-28(5)12-10-13-29(6)23(28)11-14-30(7)24(29)16-26(37-20(4)35)31(8)21(17-32)27(18(2)33)22(15-25(30)31)36-19(3)34/h17,21-27H,9-16H2,1-8H3/t21-,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+/m0/s1 UJPRDCNDXGXVAD-OAUKSWPRSA-N O=C[C@H]1[C@H](C(=O)C)[C@H](OC(=O)C)C[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C[C@@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CC NPC1308 n.a. (E,2R)-tridec-11-en-3,5,7,9-tetrayne-1,2-diol 5281147 ZINC000004097595 4965 C13H10O2 198.0680796 2.3095 2.67 2.766 2 2 40.46 1 0 15 0 InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1 CZFQZIRMRQWYEB-YWVDXFKGSA-N C/C=C/C#CC#CC#CC#C[C@H](CO)O NPC130800 n.a. [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate 161739 ZINC000250798906 C46H80O2 664.6158318 -0.0574 6.3 20.291 2 0 26.3 17 5 48 2 InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35-,36+,37-,38+,39-,41+,43+,44-,45+,46+/m0/s1 BWXDHBQGBNPJMN-VBHWJLTNSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C NPC130820 n.a. (1R,5S)-4-(hydroxymethyl)-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-one 92466631 UNPD4240 C10H14O2 166.0993797 -0.1536 2.34 0.217 2 1 37.3 2 2 12 0 InChI=1S/C10H14O2/c1-6(2)10-4-8(10)7(5-11)3-9(10)12/h3,6,8,11H,4-5H2,1-2H3/t8-,10+/m0/s1 GFMJTKMWLNEZHB-WCBMZHEXSA-N OCC1=CC(=O)[C@@]2([C@H]1C2)C(C)C NPC130821 n.a. UNPD33407 C25H18O13 526.0747406 -3.4969 2.78 -1.443 8 6 209.51 1 6 38 1 InChI=1S/C25H18O13/c1-6-3-7-4-8-15(27)23(33)25(37-20(8)18(30)11(7)24(34)36-6)22(32)14-17(29)12-9(26)5-10(35-2)16(28)13(12)19(31)21(14)38-25/h3-5,15,22-23,27,29-33H,1-2H3/t15-,22-,23+,25+/m1/s1 DGMDECJODXVYFT-SBEIQJPNSA-N COC1=CC(=O)c2c(C1=O)c(O)c1c(c2O)[C@H]([C@@]2(O1)Oc1c(O)c3c(cc1[C@H]([C@@H]2O)O)cc(oc3=O)C)O NPC130833 n.a. (3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carbaldehyde 44577733 UNPD174396 C11H10O4 206.0579088 -0.6805 2.23 1.893 3 1 63.6 1 2 15 0 InChI=1S/C11H10O4/c1-6-4-8-7(5-12)2-3-9(13)10(8)11(14)15-6/h2-3,5-6,13H,4H2,1H3/t6-/m1/s1 PTNGWSBREHHWFF-ZCFIWIBFSA-N O=Cc1ccc(c2c1C[C@@H](C)OC2=O)O NPC130836 n.a. (3E)-3-[2-[(4R,4aS,8aS)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one 102463323 9278 C20H30O3 318.2194948 1.3357 3.33 4.591 3 1 46.53 2 3 23 0 InChI=1S/C20H30O3/c1-13-12-16(21)17-19(2,3)9-5-10-20(17,4)15(13)7-6-14-8-11-23-18(14)22/h6,15-17,21H,1,5,7-12H2,2-4H3/b14-6+/t15?,16-,17+,20+/m1/s1 NMJUQUGTCLZQRB-AESBGGPPSA-N C=C1C[C@@H](O)[C@@H]2[C@@](C1C/C=C/1\CCOC1=O)(C)CCCC2(C)C NPC130849 n.a. (2R,3R,4S,5S,6R)-2-[(1R,2R)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 10958867 ZINC000095913558 C16H24O8 344.1471177 -2.7688 2.34 0.012 7 5 128.84 6 2 24 0 InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3/t8-,11-,12+,13-,14+,15-,16-/m1/s1 JYWSARFDLXXOHT-VYHCSFOGSA-N OC[C@H]1O[C@@H](O[C@@H]([C@@H](c2ccc(cc2)OC)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC130854 n.a. ZINC000095913910 C28H36O10 532.2308474 -0.3541 3.44 1.678 9 2 152.87 7 5 38 0 InChI=1S/C28H36O10/c1-14(29)36-19(12-20(31)32)26(5)16-7-9-25(4)21(15-8-10-35-13-15)37-23(33)22-28(25,38-22)27(16,6)18(30)11-17(26)24(2,3)34/h8,10,13,16-17,19,21-22,34H,7,9,11-12H2,1-6H3,(H,31,32)/t16-,17+,19-,21+,22-,25+,26-,27+,28-/m1/s1 ZIKZPLSIAVHITA-HNABCYPOSA-N OC(=O)C[C@H]([C@@]1(C)[C@@H](CC(=O)[C@@]2([C@@H]1CC[C@@]1([C@]32O[C@@H]3C(=O)O[C@H]1c1ccoc1)C)C)C(O)(C)C)OC(=O)C NPC130871 n.a. (1Z)-1,2-dimethylcyclooctene 5362808 40981 C10H18 138.1408506 0.3334 2.56 4.16 0 0 0 0 1 10 0 InChI=1S/C10H18/c1-9-7-5-3-4-6-8-10(9)2/h3-8H2,1-2H3/b10-9- SFGYZTPBAOYZTF-KTKRTIGZSA-N CC1=C(C)CCCCCC1 NPC130873 n.a. 71307555 C45H74O18 902.4875155 -4.4451 4.43 2.565 18 11 287.14 13 8 63 3 InChI=1S/C45H74O18/c1-19(18-57-41-38(55)35(52)32(49)28(15-46)60-41)5-8-26-20(2)31-27(59-26)14-25-23-7-6-21-13-22(9-11-44(21,3)24(23)10-12-45(25,31)4)58-43-40(37(54)34(51)30(17-48)62-43)63-42-39(56)36(53)33(50)29(16-47)61-42/h19,21-25,27-43,46-56H,5-18H2,1-4H3/t19?,21-,22+,23-,24+,25+,27+,28-,29-,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1 ROHLIYKWVMBBFX-JOJGKSKXSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC130890 n.a. UNPD199614 C25H32O8 460.209718 -3.8992 3.33 3.89 6 5 128.84 3 3 33 0 InChI=1S/C25H32O8/c26-14-21-22(28)23(29)24(30)25(33-21)32-20-12-16-3-1-2-4-17(27)8-5-15-6-9-18(10-7-15)31-19(11-16)13-20/h6-7,9-13,17,21-30H,1-5,8,14H2/t17-,21+,22+,23-,24+,25+/m0/s1 QDFFZLGRZWFWKQ-BVLUCXKNSA-N OC[C@H]1O[C@@H](Oc2cc3CCCC[C@H](O)CCc4ccc(Oc(c2)c3)cc4)[C@@H]([C@H]([C@@H]1O)O)O NPC130905 n.a. (2S)-2-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)acetic acid 101129998 UNPD17822 2364 C40H62O13 750.419042 -0.1663 4.43 7.079 13 6 209.51 10 6 53 3 InChI=1S/C40H62O13/c1-35(2)14-16-40(34(49)53-32-30(46)29(45)28(44)23(19-41)51-32)17-15-38(6)21(22(40)18-35)8-9-25-37(5)12-11-26(52-33(31(47)48)50-20-27(42)43)36(3,4)24(37)10-13-39(25,38)7/h8,22-26,28-30,32-33,41,44-46H,9-20H2,1-7H3,(H,42,43)(H,47,48)/t22-,23+,24-,25+,26-,28+,29-,30+,32-,33-,37-,38+,39+,40-/m0/s1 FDBQAHJAKLTDEC-UBBKOKMRSA-N OC[C@H]1O[C@@H](OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)CC[C@@H](C4(C)C)O[C@@H](C(=O)O)OCC(=O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC130913 n.a. (4S,4aS,5R,6aS,7R,11aS,11bR)-5-benzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid 54597569 UNPD202443 C27H32O6 452.2198887 -0.7884 3.77 6.285 5 2 96.97 4 5 33 1 InChI=1S/C27H32O6/c1-16-18-10-13-32-21(18)15-20-19(16)14-22(33-23(28)17-8-5-4-6-9-17)27(31)25(20,2)11-7-12-26(27,3)24(29)30/h4-6,8-10,13,16,19-20,22,31H,7,11-12,14-15H2,1-3H3,(H,29,30)/t16-,19-,20-,22+,25+,26+,27-/m0/s1 CUJCPWPCTMMLKM-VZQLVDNXSA-N O=C(c1ccccc1)O[C@@H]1C[C@H]2[C@@H](C)c3ccoc3C[C@@H]2[C@@]2([C@]1(O)[C@](C)(CCC2)C(=O)O)C NPC130918 n.a. (2R)-2-[(1S)-1,2-dihydroxyethyl]-3-ethoxy-4-hydroxy-2H-furan-5-one 150736 MOL010224 C8H12O6 204.0633881 -1.4444 1.68 -0.292 6 3 96.22 4 1 14 0 InChI=1S/C8H12O6/c1-2-13-7-5(11)8(12)14-6(7)4(10)3-9/h4,6,9-11H,2-3H2,1H3/t4-,6+/m0/s1 ZGSCRDSBTNQPMS-UJURSFKZSA-N CCOC1=C(O)C(=O)O[C@@H]1[C@H](CO)O NPC130927 n.a. MOL007457 C37H34O16 734.184685 -1.6634 3.77 4.036 9 0 202.56 16 5 53 1 InChI=1S/C37H34O16/c1-16(38)46-15-26-25-10-23(12-31(50-20(5)42)36(25)53-34(26)22-8-9-27(48-18(3)40)28(11-22)45-7)35-37(51-21(6)43)33(44)32-29(49-19(4)41)13-24(47-17(2)39)14-30(32)52-35/h8-14,26,34-35,37H,15H2,1-7H3/t26-,34+,35-,37-/m0/s1 AGYIZATXFMHIHY-MDTUWVLQSA-N COc1cc(ccc1OC(=O)C)[C@H]1Oc2c([C@@H]1COC(=O)C)cc(cc2OC(=O)C)[C@@H]1Oc2cc(OC(=O)C)cc(c2C(=O)[C@@H]1OC(=O)C)OC(=O)C NPC130935 n.a. UNPD19075 C25H34O7 446.2304534 0.9436 3.44 3.427 6 1 98.5 4 4 32 0 InChI=1S/C25H34O7/c1-6-14(2)22(27)30-19-11-15(3)17-12-18(16-8-10-29-13-16)31-23(28)25(17)20(32-25)7-9-24(4,5)21(19)26/h6,8,10,13,15,17-21,26H,7,9,11-12H2,1-5H3/b14-6-/t15-,17+,18-,19+,20-,21-,25+/m1/s1 NEPDHJLHSDTJJL-KUVRGLCNSA-N C/C=C(\C(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@@H](OC(=O)[C@@]32O[C@@H]3CCC([C@@H]1O)(C)C)c1cocc1)/C NPC130982 n.a. ZINC000033832368 C15H26O 222.1983655 0.4898 3 4.804 1 0 9.23 0 3 16 0 InChI=1S/C15H26O/c1-13(2)11-7-5-8-14(3)9-6-10-15(4,16-13)12(11)14/h11-12H,5-10H2,1-4H3/t11-,12+,14-,15+/m1/s1 PZKNYJWHOZUWDF-OSRDXIQISA-N C[C@@]12CCC[C@@H]3[C@@H]2[C@@](CCC1)(C)OC3(C)C NPC130983 n.a. 1-methoxyanthracene-9,10-dione 6707 UNPD48378 C15H10O3 238.0629942 -0.5794 2.78 3.208 2 0 43.37 1 3 18 0 InChI=1S/C15H10O3/c1-18-12-8-4-7-11-13(12)15(17)10-6-3-2-5-9(10)14(11)16/h2-8H,1H3 CQGDBBBZCJYDRY-UHFFFAOYSA-N COc1cccc2c1C(=O)c1c(C2=O)cccc1 NPC130997 n.a. UNPD26961 C20H26O6 362.1729386 -0.6391 3 1.778 5 1 89.27 1 4 26 0 InChI=1S/C20H26O6/c1-11-8-14(21)17(22)19(2,3)6-4-16-20(26-16)13(11)9-15(25-18(20)23)12-5-7-24-10-12/h5,7,10-11,13-16,21H,4,6,8-9H2,1-3H3/t11-,13+,14+,15-,16+,20+/m1/s1 LPDOLIVBSRFDNT-OYGONXEOSA-N C[C@@H]1C[C@H](O)C(=O)C(C)(C)CC[C@H]2[C@]3([C@H]1C[C@@H](OC3=O)c1ccoc1)O2 NPC131013 n.a. 3-(3-hydroxyphenyl)-2-oxopropanoic acid 5318321 UNPD161889 31260 C9H8O4 180.0422587 -0.9291 2.01 0.927 3 2 74.6 3 1 13 0 InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) PNYWALDMLUDDTA-UHFFFAOYSA-N Oc1cccc(c1)CC(=O)C(=O)O NPC131015 n.a. MOL007591 C15H26O 222.1983655 0.665 3 4.171 1 0 9.23 0 3 16 0 InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14-,15+/m0/s1 HVAVUZLEYSAYGE-NZBPQXDJSA-N C[C@H]1CCC[C@@]2([C@]31C[C@@H](C(O3)(C)C)CC2)C NPC131034 n.a. (5R)-1-methyl-5-prop-1-en-2-ylcyclohexene 12304570 ZINC000086034086 C10H16 136.1252005 2.5944 2.56 3.729 0 0 0 1 1 10 0 InChI=1S/C10H16/c1-8(2)10-6-4-5-9(3)7-10/h5,10H,1,4,6-7H2,2-3H3/t10-/m1/s1 JWQKMEKSFPNAIB-SNVBAGLBSA-N CC1=CCC[C@H](C1)C(=C)C NPC131046 n.a. (E)-8,11,12-trihydroxyoctadec-9-enoic acid 5321949 32069 C18H34O5 330.2406242 -4.098 2.89 3.735 5 4 97.99 15 0 23 1 InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+ YFCZLXRIKFCQFU-BUHFOSPRSA-N CCCCCCC(C(/C=C/C(CCCCCCC(=O)O)O)O)O NPC131048 n.a. UNPD227378 C32H48O7 544.3400039 1.0849 4.21 3.081 7 2 105.59 4 6 39 0 InChI=1S/C32H48O7/c1-16(33)37-24-14-22-28(2,3)23(35)11-12-30(22,6)25-19(34)15-31(7)18(9-10-21(31)32(24,25)8)17-13-20(38-27(17)36)26-29(4,5)39-26/h10,17-20,22,24-27,34,36H,9,11-15H2,1-8H3/t17-,18-,19+,20-,22-,24+,25+,26-,27+,30-,31-,32+/m0/s1 ANYPZCNLESADPC-YSIKHNLRSA-N CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)C[C@H]3O)[C@@H]1C[C@H](O[C@H]1O)[C@@H]1OC1(C)C)(C)CCC(=O)C2(C)C NPC131051 n.a. hex-3-enyl pentanoate 92573 33749 C11H20O2 184.1463299 -0.6263 2.45 3.604 2 0 26.3 8 0 13 0 InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3 XPFTVTFOOTVHIA-UHFFFAOYSA-N CCCCC(=O)OCCC=CCC NPC131058 n.a. 25084503 C8H13NO2 155.0946287 -1.3269 2.01 -0.565 3 1 32.7 0 2 11 0 InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1 MEGPURSNXMUDAE-RLMOJYMMSA-N CN1[C@H]2C[C@H]3C[C@@H]1[C@@H]([C@H]2O)O3 NPC131063 n.a. 7-(hydroxymethyl)-4-methoxyfuro[3,2-g]chromen-5-one 164613 ZINC000005998739 12218 C13H10O5 246.0528234 -1.1582 2.34 0.501 2 1 68.9 2 3 18 0 InChI=1S/C13H10O5/c1-16-13-8-2-3-17-10(8)5-11-12(13)9(15)4-7(6-14)18-11/h2-5,14H,6H2,1H3 QBZKHNHPZMJJJI-UHFFFAOYSA-N COc1c2c(=O)cc(oc2cc2c1cco2)CO NPC131070 n.a. UNPD65648 C20H32O3 320.2351449 1.934 3.33 4.72 3 1 46.53 4 2 23 0 InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m1/s1 NXPBEWQMSGGADR-XPYIYTLYSA-N C/C=C(\C(=O)O[C@@H]1C=C(C)[C@]2([C@H]([C@]1(O)C(C)C)CCCC2)C)/C NPC131076 n.a. UNPD68629 C21H30O8 410.1940679 -0.5163 2.89 0.516 8 5 136.68 5 3 29 0 InChI=1S/C21H30O8/c1-9-7-12-14(19(27)21(3,4)18(12)26)10(2)11(9)5-6-28-20-17(25)16(24)15(23)13(8-22)29-20/h7,13,15-18,20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,18-,20-/m0/s1 TUGWHBZURNWRDG-NXVFCBQXSA-N OC[C@@H]1O[C@H](OCCc2c(C)cc3c(c2C)C(=O)C([C@H]3O)(C)C)[C@H]([C@@H]([C@H]1O)O)O NPC131092 n.a. UNPD5622 C16H22O9 358.1263823 -2.5647 2.23 -0.661 6 4 134.91 6 2 25 0 InChI=1S/C16H22O9/c1-7(18)12-9(22-2)4-8(5-10(12)23-3)24-16-15(21)14(20)13(19)11(6-17)25-16/h4-5,11,13-17,19-21H,6H2,1-3H3/t11-,13-,14+,15-,16-/m1/s1 NAYHLKDRMPJNHH-YMILTQATSA-N OC[C@H]1O[C@@H](Oc2cc(OC)c(c(c2)OC)C(=O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC131108 n.a. octane-2,3-dione 11449 UNPD125588 40485 C8H14O2 142.0993797 -1.2956 2.12 1.796 2 0 34.14 5 0 10 0 InChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3 XCBBNTFYSLADTO-UHFFFAOYSA-N CCCCCC(=O)C(=O)C NPC131122 n.a. UNPD119871 C17H23NO7S 385.1195231 -0.3419 2.34 1.819 7 2 145.61 7 2 26 0 InChI=1S/C17H23NO7S/c1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)/t9-,13-,14-,15-,16-/m1/s1 HMXLIRAHSHWREJ-SQSOSVTJSA-N COC(=NCc1ccc(cc1)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)OC(=O)C)S NPC131131 n.a. (4aR,11bR)-7-hydroxy-4,4,11b-trimethyl-8-methylidene-1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-9-one 102356329 C20H24O3 312.1725446 1.1708 3.33 6.167 1 1 46.53 0 4 23 1 InChI=1S/C20H24O3/c1-11-16-14(23-18(11)22)10-13-12(17(16)21)6-7-15-19(2,3)8-5-9-20(13,15)4/h10,15,21H,1,5-9H2,2-4H3/t15-,20+/m1/s1 SWWKODHNRHEPJJ-QRWLVFNGSA-N O=C1Oc2c(C1=C)c(O)c1c(c2)[C@]2(C)CCCC([C@H]2CC1)(C)C NPC13114 n.a. UNPD91975 C30H50O2 442.3810808 2.6444 4.54 10.106 2 1 37.3 0 5 32 1 InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)18-24(32)30(8)23-17-25(2,3)13-14-26(23,4)15-16-29(22,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26+,27+,28-,29+,30+/m0/s1 XZRDCSZHJNNFFD-GSZUHYBZSA-N O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)C[C@@H](O)[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C NPC131142 n.a. UNPD49151 C25H28O6 424.1885886 1.4859 3.55 4.039 6 1 89.9 7 3 31 0 InChI=1S/C25H28O6/c1-6-25(5,29)13-9-10-15(2)23(28)30-19-14-18-20(26)16-11-7-8-12-17(16)21(27)22(18)31-24(19,3)4/h6-8,10-12,19,29H,1,9,13-14H2,2-5H3/b15-10+/t19-,25-/m1/s1 LDTUOQZIWNHMNQ-NRIGLSGDSA-N C=C[C@](CC/C=C(/C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1c(C2=O)cccc1)\C)(O)C NPC131143 n.a. UNPD158783 C10H16 136.1252005 -0.85 2.56 4.766 0 0 0 0 0 10 0 InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+ ORILYTVJVMAKLC-YNFQOJQRSA-N C1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3 NPC131146 n.a. (2R,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,10-dihydroxy-2,6a,6b,9,12a-pentamethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 101720864 UNPD88744 7630 C35H56O10 636.387348 -1.9933 4.21 4.452 10 7 177.14 5 6 45 1 InChI=1S/C35H56O10/c1-30(43)12-14-35(29(41)42)15-13-33(4)19(20(35)16-30)6-7-23-31(2)10-9-24(37)32(3,22(31)8-11-34(23,33)5)18-44-28-27(40)26(39)25(38)21(17-36)45-28/h6,20-28,36-40,43H,7-18H2,1-5H3,(H,41,42)/t20-,21+,22+,23+,24-,25+,26-,27+,28+,30+,31-,32+,33+,34+,35-/m0/s1 RURLMSMNDYHZBE-INNUVBSBSA-N OC[C@H]1O[C@@H](OC[C@@]2(C)[C@@H](O)CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](CC2)(C)O)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC13115 n.a. (8E,10E,12Z)-octadeca-8,10,12-trienoic acid 5282818 UNPD75866 C18H30O2 278.2245802 -0.2551 3.22 7.304 2 1 37.3 13 0 20 2 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+ DQGMPXYVZZCNDQ-KBPWROHVSA-N CCCCC/C=C\C=C\C=C\CCCCCCC(=O)O NPC131157 n.a. 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one 91873173 C27H32O15 596.1741203 -5.2685 2.78 -1.579 10 9 245.29 6 5 42 1 InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16?,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 OBKKEZLIABHSGY-BEDUMGIKSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC131166 n.a. methyl (1S,4aS,5R,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate 11338644 UNPD144262 4958 C17H24O11 404.1318616 -3.1145 2.12 -1.67 11 6 175.37 5 3 28 2 InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h3,5,8-13,15-16,18-22,24H,4H2,1-2H3/t8-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1 WUZGENDUAYSYJW-GCMSAENLSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@]3([C@@H]2C(=C[C@H]3O)C)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC131172 n.a. (2R,3R,4S,5S,6R)-2-[(3S)-3,7-dimethyloct-6-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 101854158 UNPD49117 C16H30O6 318.2042387 -0.2828 2.56 2.178 6 4 99.38 8 1 22 0 InChI=1S/C16H30O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,11-20H,4,6-9H2,1-3H3/t11-,12+,13+,14-,15+,16+/m0/s1 BGAILLKFXBSPRD-RCZWDNKTSA-N OC[C@H]1O[C@@H](OCC[C@H](CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC131185 n.a. 5,7-dihydroxy-8-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-2-(4-methoxyphenyl)chromen-4-one 102115496 UNPD140526 C32H22O10 566.1212969 -2.952 3.88 3.34 2 4 151.98 5 6 42 0 InChI=1S/C32H22O10/c1-39-18-9-5-16(6-10-18)24-12-21(36)27-19(34)11-20(35)29(32(27)42-24)30-25(40-2)14-26-28(31(30)38)22(37)13-23(41-26)15-3-7-17(33)8-4-15/h3-14,33-35,38H,1-2H3 DBTOGCSZILHERQ-UHFFFAOYSA-N COc1cc2oc(cc(=O)c2c(c1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)OC)O)O)c1ccc(cc1)O NPC131190 n.a. UNPD224739 C35H58O6 574.4233396 -0.4903 4.65 9.963 6 4 99.38 8 5 41 1 InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/t21-,22-,24+,25-,26-,27-,28-,29-,30-,31+,32-,33-,34+,35-/m1/s1 VWDLOXMZIGUBKM-IBPJKQSTSA-N CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC131207 n.a. UNPD96322 C40H56O5 616.4127749 6.2515 5.31 9.134 5 3 90.29 10 3 45 1 InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18-,31-20+/t22-,32+,33+,38+,39-,40+/m1/s1 NZEPSBGUXWWWSI-IJXIZJMWSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)C[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(\C=C=C1C(C)(C)C[C@@H](C[C@]1(C)O)O)/C NPC131221 n.a. ZINC000070454983 C17H14O7 330.0739528 -2.0005 2.56 -0.175 3 3 113.29 3 3 24 0 InChI=1S/C17H14O7/c1-23-7-3-8-14(11(19)4-7)17(22)13-9(15(8)20)5-12(24-2)16(21)10(13)6-18/h3-5,18-19,21H,6H2,1-2H3 HOOTUKAFVOGMEC-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(CO)c(c(c1)OC)O NPC131260 n.a. methyl (E)-2-[(2S,3R,12bS)-3-ethenyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate 3037629 UNPD163661 16723 C23H28N2O4 396.2049074 0.1027 3.33 2.786 5 1 63.79 6 4 29 0 InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19-/m0/s1 JGZKIGWXPPFMRG-CYSPOEIOSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1C=C)CCc1c2[nH]c2c1c(OC)ccc2)/C(=O)OC NPC131269 n.a. 11870794 UNPD19570 C21H24N2O3 352.1786926 -0.1261 3.22 0.243 5 2 61.8 2 4 26 0 InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13-,15-,16-,17+,18-,20+,21+/m0/s1 RLUORQGMBKDXPO-HAPGVSDASA-N COC(=O)[C@@]12[C@@H]3C[C@]4([C@@H]2O)[C@@H]([C@H]2N3C/C(=C/C)/[C@@H]1C2)Nc1c4cccc1 NPC131276 n.a. [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 101938906 UNPD171164 C35H36O15 696.2054205 -4.2397 3.66 1.692 11 7 231.13 11 6 50 3 InChI=1S/C35H36O15/c36-15-27-29(41)30(42)31(50-34-32(43)35(44,17-46-34)16-45-28(40)12-3-18-1-6-20(37)7-2-18)33(49-27)47-22-9-4-19(5-10-22)25-14-24(39)23-11-8-21(38)13-26(23)48-25/h1-13,25,27,29-34,36-38,41-44H,14-17H2/b12-3+/t25-,27-,29-,30+,31-,32+,33-,34+,35-/m1/s1 KDXWZGOCBQGWEB-VSDXDMKDSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)COC(=O)/C=C/c1ccc(cc1)O NPC131291 n.a. [(2R)-3-[[(2R)-1-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate 10558100 UNPD45328 C51H76N8O16S 1088.509999 -6.8081 4.32 3.669 23 9 377.56 21 4 76 3 InChI=1S/C51H76N8O16S/c1-8-29(3)41-51(69)75-31(5)42(57-45(63)36(23-20-32-18-21-34(60)22-19-32)53-47(65)39(73-7)28-74-76(70,71)72)48(66)54-35(17-13-14-26-52)44(62)55-37-24-25-40(61)59(49(37)67)43(30(4)9-2)50(68)58(6)38(46(64)56-41)27-33-15-11-10-12-16-33/h10-12,15-16,18-19,21-22,29-31,35-43,60-61H,8-9,13-14,17,20,23-28,52H2,1-7H3,(H,53,65)(H,54,66)(H,55,62)(H,56,64)(H,57,63)(H,70,71,72)/t29-,30-,31+,35-,36+,37-,38-,39+,40+,41-,42-,43-/m0/s1 XIRMQYOQMRLRBE-YJPLPRIKSA-N NCCCC[C@@H]1N=C(O)[C@@H](N=C([C@H](N=C([C@@H](COS(=O)(=O)O)OC)O)CCc2ccc(cc2)O)O)[C@@H](C)OC(=O)[C@@H](N=C([C@@H](N(C(=O)[C@@H](N2C(=O)[C@@H](N=C1O)CC[C@H]2O)[C@H](CC)C)C)Cc1ccccc1)O)[C@H](CC)C NPC131292 n.a. 3-azabicyclo[3.2.2]nonane 9240 C8H15N 125.1204495 0.013 2.23 1.3 1 1 12.03 0 1 9 0 InChI=1S/C8H15N/c1-2-8-4-3-7(1)5-9-6-8/h7-9H,1-6H2 LICHZOBEUWVYSY-UHFFFAOYSA-N N1CC2CCC(C1)CC2 NPC131302 n.a. UNPD107991 C47H68O14 856.4609069 -0.1704 5.09 2.032 14 2 166.9 7 7 61 1 InChI=1S/C47H68O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-38,40-44,49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,40-,41+,42-,43-,44+,46+,47+/m0/s1 WCXULYIAZPKYRQ-FOHZVXMDSA-N CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C(C4=O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)C=C[C@@H]([C@H](O2)C(C)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C NPC131303 n.a. 100931240 C54H90O9 882.6584845 -5.7618 6.41 15.951 9 2 136.43 33 4 63 2 InChI=1S/C54H90O9/c1-10-12-14-16-18-20-21-22-23-25-26-28-30-32-44(55)61-37-42-34-43-46-51(8,9)53(46,63-45(56)33-31-29-27-24-19-17-15-13-11-2)36-40(6)52(48(43)58)35-39(5)49(54(52,60)47(42)57)62-50(59)41(7)38(3)4/h34-35,38,40-41,43,46-47,49,57,60H,10-33,36-37H2,1-9H3/t40-,41?,43-,46-,47-,49+,52?,53?,54+/m1/s1 ILEDHBXLZDJQHK-VUWDTGPMSA-N CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2C(=O)C3([C@@]([C@@H]1O)(O)[C@@H](OC(=O)C(C(C)C)C)C(=C3)C)[C@@H](CC1([C@H]2C1(C)C)OC(=O)CCCCCCCCCCC)C NPC131310 n.a. methyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamate 91101122 UNPD203255 C15H21NO7 327.131802 -1.3483 2.23 1.206 7 4 120.97 5 2 23 0 InChI=1S/C15H21NO7/c1-8-11(17)12(18)13(19)14(22-8)23-10-5-3-9(4-6-10)7-16-15(20)21-2/h3-6,8,11-14,17-19H,7H2,1-2H3,(H,16,20)/t8-,11-,12+,13+,14-/m0/s1 VONHIBQETRIZNS-CNJBRALLSA-N COC(=NCc1ccc(cc1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O NPC131311 n.a. 2-[(1E,7E)-nona-1,7-dien-3,5-diynyl]furan 5321047 ZINC000002572532 43269 C13H10O 182.0731649 2.4018 2.78 4.414 0 0 13.14 1 1 14 0 InChI=1S/C13H10O/c1-2-3-4-5-6-7-8-10-13-11-9-12-14-13/h2-3,8-12H,1H3/b3-2+,10-8+ GRBKWAXRYIITKG-QFMFQGICSA-N C/C=C/C#CC#C/C=C/c1ccco1 NPC131339 n.a. 90477999 C46H72O17 896.4769508 -3.6469 4.65 2.585 17 7 241.75 8 9 63 2 InChI=1S/C46H72O17/c1-19-10-13-46(56-17-19)20(2)32-30(63-46)16-28-26-9-8-24-14-25(59-23(5)47)15-31(45(24,7)27(26)11-12-44(28,32)6)60-43-40(62-42-38(54)36(52)33(49)21(3)57-42)39(34(50)22(4)58-43)61-41-37(53)35(51)29(48)18-55-41/h8,19-22,25-43,48-54H,9-18H2,1-7H3/t19-,20+,21+,22-,25-,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,43-,44+,45+,46-/m1/s1 MQTJXIHSKXORQL-RFMZWHELSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)OC(=O)C)O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C NPC131342 n.a. (2R,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid 101406944 UNPD104533 C6H6O7 190.0113525 -1.4382 1.35 -1.762 7 3 121.13 2 1 13 0 InChI=1S/C6H6O7/c7-2-1-6(12,5(10)11)3(13-2)4(8)9/h3,12H,1H2,(H,8,9)(H,10,11)/t3-,6+/m0/s1 PFHZIWAVXDSFTB-BBIVZNJYSA-N O=C1O[C@H]([C@@](C1)(O)C(=O)O)C(=O)O NPC131344 n.a. 1-hydroxy-2,3,4,6-tetramethoxyxanthen-9-one 11522801 ZINC000014648834 6627 C17H16O7 332.0896029 -1.0854 2.56 0.764 1 1 83.45 4 3 24 0 InChI=1S/C17H16O7/c1-20-8-5-6-9-10(7-8)24-14-11(12(9)18)13(19)15(21-2)17(23-4)16(14)22-3/h5-7,19H,1-4H3 IBYBLYYHWGTQGI-UHFFFAOYSA-N COc1ccc2c(c1)oc1c(c2=O)c(O)c(c(c1OC)OC)OC NPC131347 n.a. 1-(4-hydroxypiperidin-1-yl)-3-phenylpropan-1-one 22175162 ZINC000019780657 C14H19NO2 233.1415788 -1.6011 2.67 3.415 3 1 40.54 4 2 17 0 InChI=1S/C14H19NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-5,13,16H,6-11H2 JUMBEHLEQICDSF-UHFFFAOYSA-N OC1CCN(CC1)C(=O)CCc1ccccc1 NPC131364 n.a. UNPD133818 C26H22O17 606.0856992 -5.1762 2.45 -2.583 11 9 287.27 7 5 43 2 InChI=1S/C26H22O17/c27-5-13-18(34)22(20(36)26(40-13)43-23(37)6-1-9(28)16(32)10(29)2-6)42-25(39)8-4-12(31)21-15(8)14-7(24(38)41-21)3-11(30)17(33)19(14)35/h1-3,8,13,18,20,22,26-30,32-36H,4-5H2/t8-,13+,18+,20+,22-,26-/m0/s1 VNWHUIOZAYGUGY-KYAUEXFYSA-N OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)OC(=O)[C@H]1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O)O NPC131372 n.a. UNPD221740 C27H30O5 434.2093241 -1.3747 3.88 5.931 1 4 90.15 5 4 32 1 InChI=1S/C27H30O5/c1-15(12-18-4-8-21(28)9-5-18)22-13-19(6-10-23(22)29)26-16(2)17(3)27(32-26)20-7-11-24(30)25(31)14-20/h4-11,13-17,26-31H,12H2,1-3H3/t15-,16+,17+,26-,27+/m1/s1 MGYKBHUJUVNFML-QSJPMNQTSA-N Oc1ccc(cc1)C[C@H](c1cc(ccc1O)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)O)O)C NPC131382 n.a. UNPD95827 C20H32O4 336.2300595 0.7267 3.22 3.42 4 3 77.76 5 2 24 0 InChI=1S/C20H32O4/c1-13-7-9-17-19(3,10-5-11-20(17,4)18(23)24)15(13)8-6-14(2)16(22)12-21/h6,15-17,21-22H,1,5,7-12H2,2-4H3,(H,23,24)/b14-6+/t15-,16-,17+,19+,20-/m0/s1 WLFLBHYDHMQULZ-LUXNZCAHSA-N OC[C@@H](/C(=C/C[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O)/C)O NPC131383 n.a. UNPD197008 C12H8N2O3 228.0534921 -1.3809 2.23 1.148 2 3 86.47 0 3 17 0 InChI=1S/C12H8N2O3/c15-6-1-2-7-8(3-6)14-10-5-12(17)11(16)4-9(10)13-7/h1-5,15-17H IDKBBGJMQPTZSX-UHFFFAOYSA-N Oc1ccc2c(c1)nc1c(n2)cc(c(c1)O)O NPC13140 n.a. 2,4-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxybenzoic acid 5316679 ZINC000033830681 5510 C14H10O9 322.0324819 -2.6324 2.01 0.949 3 6 164.75 4 2 23 1 InChI=1S/C14H10O9/c15-7-2-1-6(13(20)21)10(18)12(7)23-14(22)5-3-8(16)11(19)9(17)4-5/h1-4,15-19H,(H,20,21) QEKBODZRCRMMTC-UHFFFAOYSA-N O=C(c1cc(O)c(c(c1)O)O)Oc1c(O)ccc(c1O)C(=O)O NPC131406 n.a. 5-hydroxy-3-(8-hydroxy-3-methyl-1,4-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione 183757 ZINC000085488788 40734 C22H14O6 374.0790382 -0.5386 3.22 1.266 4 2 108.74 1 4 28 0 InChI=1S/C22H14O6/c1-9-15(21(27)17-11(19(9)25)5-3-7-13(17)23)16-10(2)20(26)12-6-4-8-14(24)18(12)22(16)28/h3-8,23-24H,1-2H3 WZPJBVWIDHOZAY-UHFFFAOYSA-N O=C1C(=C(C(=O)c2c1cccc2O)C1=C(C)C(=O)c2c(C1=O)c(O)ccc2)C NPC131407 n.a. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3R,5S,6S)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one 70698280 ZINC000095910035 C27H28O14 576.1479056 -5.2939 2.89 -1.05 9 8 232.9 4 5 41 1 InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22,24-29,31-35,37H,1-2H3/t8-,9-,19-,20-,22+,24+,25+,26-,27-/m0/s1 WGIMZJFXUGTVFX-RUYCBFJTSA-N O[C@H]1[C@H](C)O[C@@H]([C@H](C1=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(c(c1)O)O NPC131408 n.a. 5319051 12915 C31H52O3 472.3916455 0.9987 4.54 9.02 3 2 49.69 3 6 34 1 InChI=1S/C31H52O3/c1-20(2)31(19-32)14-9-21(17-34-31)22-10-12-28(6)24-8-7-23-26(3,4)25(33)11-13-29(23)18-30(24,29)16-15-27(22,28)5/h20-25,32-33H,7-19H2,1-6H3/t21?,22-,23?,24?,25+,27-,28?,29-,30+,31?/m1/s1 CLDSZABKXIFBNO-GZLSJAAUSA-N OCC1(CCC(CO1)[C@H]1CCC2([C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C(C)C NPC131415 n.a. UNPD221948 C21H20O6 368.1259884 -0.222 3.11 2.538 1 3 96.22 4 3 27 0 InChI=1S/C21H20O6/c1-11(2)4-6-14-17(24)9-18-19(21(14)26-3)20(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3 GOHJRUQHKCNWCT-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)cc2c1c(=O)c(co2)c1ccc(cc1O)O NPC131417 n.a. 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 94858662 ZINC000059766391 C23H24O13 508.1216908 -4.5354 2.56 -0.708 7 7 204.83 6 4 36 1 InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23-/m1/s1 JMFWYRWPJVEZPV-NAUBLBJESA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC131431 n.a. (1R,4S)-1-methyl-4-propan-2-ylcyclohex-2-en-1-ol 122484 ZINC000006036018 40704 C10H18O 154.1357652 0.9401 2.45 2.77 1 1 20.23 1 1 11 0 InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,8-9,11H,5,7H2,1-3H3/t9-,10-/m0/s1 IZXYHAXVIZHGJV-UWVGGRQHSA-N CC([C@@H]1CC[C@@](C=C1)(C)O)C NPC131437 n.a. (2S,3R,4R,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 11968932 19700 C70H104O32 1456.651071 -6.82 5.64 0.95 30 16 494.88 21 11 102 3 InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30-,33-,34-,37+,38+,39+,40+,41+,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53+,54-,55-,56+,57-,58-,59-,60-,61-,62-,66+,67+,68+,69-,70-/m0/s1 MNXFXXWQAAMVMW-BNXHROHXSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)OC(=O)/C=C/c2ccc(c(c2)OC)OC)C)OC(=O)[C@]23CC[C@@]4(C(=CC[C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)C[C@@H]([C@@H]([C@]4(C)C(=O)O)O[C@@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)O)[C@@H]3CC(CC2)(C)C)CO)[C@@H]([C@H]([C@@H]1O)O)O NPC13144 n.a. MOL010280 C28H48O2 416.3654308 2.1949 4.32 10.917 0 1 29.46 12 2 30 2 InChI=1S/C28H48O2/c1-19(2)11-8-12-20(3)13-9-14-21(4)15-10-16-25-18-26-23(6)27(29)17-22(5)28(26)30-24(25)7/h17,19-21,24-25,29H,8-16,18H2,1-7H3/t20-,21-,24+,25+/m1/s1 XLZYQCZUAFIJEN-ZLSIYFNSSA-N C[C@@H](CCC[C@H]1Cc2c(O[C@H]1C)c(C)cc(c2C)O)CCC[C@@H](CCCC(C)C)C NPC131462 n.a. [(1R,2S,3E,5S,7S,8E,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate 10078885 UNPD21777 20855 C41H50O14 766.3200563 1.5763 4.43 6.584 14 0 184.1 17 3 55 3 InChI=1S/C41H50O14/c1-22-33(50-25(4)43)19-32-36(52-27(6)45)18-31(21-49-24(3)42)35(55-37(48)17-16-30-14-12-11-13-15-30)20-34(51-26(5)44)23(2)39(53-28(7)46)40(54-29(8)47)38(22)41(32,9)10/h11-18,32-36,40H,19-21H2,1-10H3/b17-16+,31-18+,39-23+/t32-,33-,34-,35-,36-,40+/m0/s1 FLBNRACKRBUYNP-VSSQLDOISA-N CC(=O)OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(\[C@H](C[C@@H]1OC(=O)/C=C/c1ccccc1)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C NPC131464 n.a. (6aS,11aS)-3,9-dimethoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-6a-ol 44428627 ZINC000014820415 C17H16O5 300.0997736 -1.1958 2.78 1.923 1 1 57.15 2 4 22 0 InChI=1S/C17H16O5/c1-19-10-3-5-12-14(7-10)21-9-17(18)13-6-4-11(20-2)8-15(13)22-16(12)17/h3-8,16,18H,9H2,1-2H3/t16-,17+/m0/s1 VVPGAJNPGZZNBM-DLBZAZTESA-N COc1ccc2c(c1)OC[C@@]1([C@H]2Oc2c1ccc(c2)OC)O NPC131482 n.a. 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 5459217 33303 C27H30O14 578.1635556 -4.8783 2.89 -0.375 10 8 225.06 6 5 41 1 InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3 RPMNUQRUHXIGHK-UHFFFAOYSA-N OCC1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O NPC131489 n.a. (3E,6R,7R,9Z,12E)-pentadeca-3,9,12-trien-1-yne-6,7-diol 11264813 UNPD148603 C15H22O2 234.1619799 1.4838 2.89 3.457 2 2 40.46 8 0 17 0 InChI=1S/C15H22O2/c1-3-5-7-8-9-11-13-15(17)14(16)12-10-6-4-2/h2,5-7,9-11,14-17H,3,8,12-13H2,1H3/b7-5+,10-6+,11-9-/t14-,15-/m1/s1 IAEFGPNTEIJHNJ-BOUWRWNBSA-N CC/C=C/C/C=C\C[C@H]([C@@H](C/C=C/C#C)O)O NPC131501 n.a. tetradec-7-yne 141979 MOL005303 C14H26 194.2034508 -1.4862 3 7.096 0 0 0 8 0 14 1 InChI=1S/C14H26/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-12H2,1-2H3 AFNWSIIBAYUTTL-UHFFFAOYSA-N CCCCCCC#CCCCCCC NPC131524 n.a. 1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,4-diene 14014430 ZINC000085600560 30843 C15H24 204.1878008 4.0296 3.11 5.779 0 0 0 4 1 15 1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1 JXZQZARENYGJMK-CQSZACIVSA-N CC(=CCC[C@H](C1=CCC(=CC1)C)C)C NPC131538 n.a. ZINC000033833413 C23H28O6 400.1885886 0.3993 3.33 4.483 0 0 55.38 4 4 29 0 InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(26-5)22(27-6)18(14)19-15(8-13(12)2)10-17(25-4)21-23(19)29-11-28-21/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13-/m1/s1 MXQNEADTXQGZEJ-CHWSQXEVSA-N COc1cc2C[C@@H](C)[C@H](C)Cc3c(c2c(c1OC)OC)c1OCOc1c(c3)OC NPC131546 n.a. 5315785 3423 C21H32O4 348.2300595 -0.1945 3.33 4.152 4 1 63.6 3 4 25 0 InChI=1S/C21H32O4/c1-18-7-4-8-19(2,17(24)25-3)14(18)5-9-20-11-16(23)21(12-20,13-22)10-6-15(18)20/h14-15,22H,4-13H2,1-3H3/t14-,15?,18+,19-,20-,21-/m1/s1 UMCBUOSDDKCPMZ-SRKFZLGOSA-N COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC[C@@]13C2CC[C@](C3)(C(=O)C1)CO)C NPC131555 n.a. (2E,4E)-undeca-2,4-dienal 5367531 C11H18O 166.1357652 -0.2086 2.56 4.251 1 0 17.07 7 0 12 0 InChI=1S/C11H18O/c1-2-3-4-5-6-7-8-9-10-11-12/h7-11H,2-6H2,1H3/b8-7+,10-9+ UVIUIIFPIWRILL-XBLVEGMJSA-N CCCCCC/C=C/C=C/C=O NPC131592 n.a. 4,5-dihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,2-dione 5318245 10312 C15H14O4 258.0892089 0.5986 2.67 2.077 3 2 74.6 2 2 19 0 InChI=1S/C15H14O4/c1-8(2)6-7-10-13(17)12-9(14(18)15(10)19)4-3-5-11(12)16/h3-6,16-17H,7H2,1-2H3 ZDNKGOAYDCAKCR-UHFFFAOYSA-N CC(=CCC1=C(O)c2c(C(=O)C1=O)cccc2O)C NPC131593 n.a. UNPD111877 C29H38O7 498.2617536 0.3529 3.88 4.544 7 0 91.43 7 6 36 0 InChI=1S/C29H38O7/c1-27-12-10-19(35-26(32)9-8-24(30)33-3)14-18(27)5-6-21-20(27)11-13-28(2)22(15-23-29(21,28)36-23)17-4-7-25(31)34-16-17/h4,7,16,18-23H,5-6,8-15H2,1-3H3/t18-,19+,20+,21-,22-,23-,27+,28-,29-/m1/s1 RBTMBRKPCGKZOF-HCXNNICCSA-N COC(=O)CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3C[C@@H]2c1ccc(=O)oc1)C)C NPC131610 n.a. methyl (1S,2S,8S)-2-hydroxy-2-methyl-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate 185071 UNPD171290 22127 C10H17NO3 199.1208434 -1.0292 2.12 0.301 4 1 49.77 2 2 14 0 InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10+/m0/s1 LADVYSUMGRTFSZ-QXFUBDJGSA-N COC(=O)[C@H]1[C@@H]2CCCN2C[C@@]1(C)O NPC131634 n.a. ZINC000253534224 C32H50O5 514.3658247 2.5059 4.43 8.906 5 2 83.83 4 5 37 1 InChI=1S/C32H50O5/c1-18(2)20-11-14-32(27(35)36)16-15-30(7)21(25(20)32)9-10-24-29(6)17-22(37-19(3)33)26(34)28(4,5)23(29)12-13-31(24,30)8/h20-26,34H,1,9-17H2,2-8H3,(H,35,36)/t20-,21+,22+,23-,24+,25+,26-,29-,30+,31+,32-/m0/s1 XRWSOHCEQDQGFT-GWZUELQKSA-N CC(=O)O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C(=O)O)C NPC131642 n.a. decan-3-one 13576 UNPD139312 C10H20O 156.1514153 -1.5316 2.45 3.536 1 0 17.07 7 0 11 0 InChI=1S/C10H20O/c1-3-5-6-7-8-9-10(11)4-2/h3-9H2,1-2H3 XJLDYKIEURAVBW-UHFFFAOYSA-N CCCCCCCC(=O)CC NPC131657 n.a. 91750097 C15H26O 222.1983655 1.4006 3 4.732 1 1 20.23 0 3 16 0 InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-12,16H,5-9H2,1-4H3/t10-,11?,12+,14+,15-/m1/s1 UQKRCCOELQIGCU-GMRBNDCZSA-N O[C@@H]1[C@@]2(C)CC[C@]3(C2)C(C1(C)C)CC[C@H]3C NPC131685 n.a. 6-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromene-2,4-dione 14334681 19257 C40H36O12 708.2206766 -1.868 4.54 3.47 3 8 222.28 7 6 52 1 InChI=1S/C40H36O12/c1-18(2)10-11-40(27-9-6-22(43)16-30(27)46)38(50)35-32(52-39(40)51)17-31(47)34(37(35)49)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(48)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-47,49H,11-12H2,1-3H3 SEICBUDPOSICLD-UHFFFAOYSA-N CC(=CCC1(C(=O)Oc2c(C1=O)c(O)c(c(c2)O)C1C=C(C)CC(C1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)c1ccc(cc1O)O)C NPC131698 n.a. UNPD213218 C38H46O11 678.3040123 -0.1476 4.43 7.579 11 2 162.73 11 5 49 3 InChI=1S/C38H46O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(41)31(37)49-33(43)24-17-13-10-14-18-24/h9-18,25-31,41,45H,8,19-20H2,1-7H3/t25-,26+,27-,28+,29-,30-,31+,36+,37+,38+/m1/s1 YSGYTVVUGXASEH-OFUWLHILSA-N CC[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@](C1=O)(O)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](C1(C)C)OC(=O)C NPC131708 n.a. (2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 11968773 14859 C55H92O22 1104.608025 -5.322 5.09 1.974 22 13 346.06 13 9 77 3 InChI=1S/C55H92O22/c1-24-33(60)36(63)39(66)46(70-24)75-42-30(21-57)73-48(41(68)38(42)65)76-43-34(61)25(2)71-49(44(43)77-47-40(67)37(64)35(62)29(20-56)72-47)74-32-11-12-51(5)31(52(32,6)22-58)10-13-54(8)45(51)28(69-9)18-26-27-19-50(3,4)14-16-55(27,23-59)17-15-53(26,54)7/h18,24-25,27-49,56-68H,10-17,19-23H2,1-9H3/t24-,25+,27?,28?,29+,30+,31?,32?,33+,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45?,46-,47-,48-,49-,51?,52?,53?,54?,55?/m0/s1 FOSCLSOVGLTOKV-OGKXEPNUSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@H]2O)O)O)O)C)OC2CCC3(C(C2(C)CO)CCC2(C3C(OC)C=C3C2(C)CCC2(C3CC(C)(C)CC2)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC131709 n.a. UNPD133888 C30H48O2 440.3654308 2.5901 4.54 10.527 2 1 37.3 2 5 32 1 InChI=1S/C30H48O2/c1-19(18-31)20-10-14-27(4)21(20)11-16-29(6)23(27)8-9-24-28(5)15-13-25(32)26(2,3)22(28)12-17-30(24,29)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22+,23+,24+,25-,27-,28-,29+,30+/m0/s1 IXBAWFNSWVWXAS-LBYJDMNRSA-N O=CC(=C)[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C NPC131713 n.a. dodecyl octadec-9-enoate 100624 UNPD224961 C30H58O2 450.4436811 -5.0111 4.54 14.415 2 0 26.3 27 0 32 2 InChI=1S/C30H58O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h16-17H,3-15,18-29H2,1-2H3 OXPCWUWUWIWSGI-UHFFFAOYSA-N CCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC NPC131726 n.a. UNPD25978 C20H26O7 378.1678532 -2.0119 2.89 -0.812 7 3 113.29 1 5 27 0 InChI=1S/C20H26O7/c1-9-10-5-11(22)14-19(6-10,15(9)24)16(25)27-17-20(14)12(7-21)18(2,8-26-17)4-3-13(20)23/h7,10-15,17,22-24H,1,3-6,8H2,2H3/t10-,11-,12-,13+,14-,15-,17-,18+,19+,20+/m1/s1 YSDDLDRLPGAKFP-KSTJQCCOSA-N O=C[C@@H]1[C@@]2(C)CC[C@@H]([C@]31[C@H](OC2)OC(=O)[C@]12[C@H]3[C@H](O)C[C@H](C1)C(=C)[C@H]2O)O NPC131733 n.a. (2S,4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bR)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-4a,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid 24721282 C42H66O16 826.435086 -2.7975 4.32 3.976 16 9 262.36 9 7 58 2 InChI=1S/C42H66O16/c1-37-11-13-40(4)20(21(37)15-42(14-12-37,35(51)52)36(53)54-6)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1 LCWHVPVEMRQLCE-OWRBLJEPSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@@](CC2)(C(=O)O)C(=O)OC)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC131734 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 56595480 UNPD203367 C53H86O23 1090.555989 -5.3365 4.76 1.511 23 14 374.13 12 9 76 3 InChI=1S/C53H86O23/c1-48(2)14-16-53(47(68)76-45-39(66)36(63)33(60)25(19-55)71-45)17-15-51(6)22(30(53)42(48)67)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)73-46-41(75-43-37(64)31(58)23(57)21-69-43)40(34(61)26(20-56)72-46)74-44-38(65)35(62)32(59)24(18-54)70-44/h8,23-46,54-67H,9-21H2,1-7H3/t23-,24-,25-,26-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,43+,44+,45+,46+,50+,51-,52-,53+/m1/s1 WDXHUBXAQHLOJE-WFWWCDJVSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3[C@H](O)C(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC131741 n.a. UNPD132745 C34H53ClN6O12S 804.3130698 -3.8639 3 2.241 18 9 298.52 19 4 54 3 InChI=1S/C34H53ClN6O12S/c1-18(2)29(52-33-28(44)27(43)24(42)17-51-33)26(40-31(46)25(53-54(48,49)50)14-19-8-4-3-5-9-19)32(47)41-22-16-21(35)11-10-20(22)15-23(41)30(45)38-12-6-7-13-39-34(36)37/h3-5,8-9,18,20-29,33,42-44H,6-7,10-17H2,1-2H3,(H,38,45)(H,40,46)(H4,36,37,39)(H,48,49,50)/t20-,21-,22-,23+,24-,25+,26-,27+,28-,29+,33-/m1/s1 DZCMECJEYSAXKP-NNXDOGSSSA-N Cl[C@@H]1CC[C@H]2[C@@H](C1)N([C@@H](C2)C(=NCCCCNC(=N)N)O)C(=O)[C@@H]([C@H](C(C)C)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)N=C([C@@H](OS(=O)(=O)O)Cc1ccccc1)O NPC131742 n.a. 3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one 591309 7018 C15H24O 220.1827154 2.4713 3 4.077 1 0 17.07 3 1 16 0 InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3 GWHRSRIPLDHJHR-UHFFFAOYSA-N C=CC1(C)CCC(C(=O)C1C(=C)C)C(C)C NPC131756 n.a. (8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 40543465 UNPD181126 C21H30O5 362.2093241 -1.1216 3.22 0.553 5 3 94.83 2 4 26 0 InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15+,16+,18+,19-,20-,21-/m0/s1 JYGXADMDTFJGBT-LRIWQSHXSA-N OCC(=O)[C@@]1(O)CC[C@H]2[C@]1(C)C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C NPC131769 n.a. (1S,4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol 6432221 41056 C15H26O 222.1983655 1.3641 3 4.476 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15-/m0/s1 LHYHMMRYTDARSZ-PPWQZUPISA-N CC1=CC2C(CC1)[C@@](C)(O)CC[C@H]2C(C)C NPC131774 n.a. 5315215 22470 C45H58N4O9 798.4203794 -1.9259 4.98 3.293 13 2 158.78 10 8 58 1 InChI=1S/C45H58N4O9/c1-7-27-25-48(26-50)22-17-30-29-12-9-10-13-32(29)46-36(30)43(40(53)57-5,19-16-34(27)51)28-14-15-33-31(24-28)44-20-23-49-21-11-18-42(8-2,38(44)49)35(37(52)56-4)45(55,41(54)58-6)39(44)47(33)3/h9-13,18,26-28,35,38-39,46,55H,7-8,14-17,19-25H2,1-6H3 NXDAIOXOYYWGCB-UHFFFAOYSA-N O=CN1CCc2c3ccccc3[nH]c2C(CCC(=O)C(C1)CC)(C(=O)OC)C1CCC2=C(C1)C13CCN4C1C(CC)(C=CC4)C(C(C3N2C)(O)C(=O)OC)C(=O)OC NPC131789 n.a. 2,4,5,6-tetrahydro-1H-cyclopenta[d][1,3]oxazin-7-one 5316289 ZINC000033830474 26052 C7H9NO2 139.0633285 -0.8986 1.9 -0.103 3 1 38.33 0 2 10 0 InChI=1S/C7H9NO2/c9-6-2-1-5-3-10-4-8-7(5)6/h8H,1-4H2 FMRTWLQPHKKGQW-UHFFFAOYSA-N O=C1CCC2=C1NCOC2 NPC1318 n.a. 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl butanoate 44237573 UNPD129634 C23H24O6 396.1572885 -1.0156 3.33 4.637 2 0 67.13 9 4 29 0 InChI=1S/C23H24O6/c1-3-5-22(24)26-9-4-6-15-10-17-13-19(29-23(17)21(11-15)25-2)16-7-8-18-20(12-16)28-14-27-18/h7-8,10-13H,3-6,9,14H2,1-2H3 ZIUFRHWVDXFFEI-UHFFFAOYSA-N CCCC(=O)OCCCc1cc(OC)c2c(c1)cc(o2)c1ccc2c(c1)OCO2 NPC131805 n.a. (Z)-2-methyl-6-(4-methylphenyl)hept-2-en-1-ol 6430906 C15H22O 218.1670653 1.7521 3 5.831 1 1 20.23 5 1 16 1 InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-10,14,16H,4,6,11H2,1-3H3/b13-5- FXCIQPDJVYFUQG-ACAGNQJTSA-N OC/C(=C\CCC(c1ccc(cc1)C)C)/C NPC131809 n.a. 1-[3,5-bis[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one 5316836 ZINC000085487133 756 C36H44O12 668.2832768 0.2822 4.1 1.895 3 7 211.28 12 3 48 2 InChI=1S/C36H44O12/c1-13(2)25(37)22-31(43)20(11-18-28(40)16(7)35(47-9)23(33(18)45)26(38)14(3)4)30(42)21(32(22)44)12-19-29(41)17(8)36(48-10)24(34(19)46)27(39)15(5)6/h13-15,40-46H,11-12H2,1-10H3 FBKJBTAHNUQRBX-UHFFFAOYSA-N COc1c(C)c(O)c(c(c1C(=O)C(C)C)O)Cc1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C(C)C)OC)c(c(c1O)C(=O)C(C)C)O NPC131810 n.a. (2R)-heptane-2-thiol 76961479 C7H16S 132.0972715 -0.5888 2.12 3.667 0 0 38.8 4 0 8 0 InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m1/s1 DAZNOIJJVKASGS-SSDOTTSWSA-N CCCCC[C@H](S)C NPC131833 n.a. (1S,2S)-1-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]propane-1,2,3-triol 102283772 ZINC000014585193 C18H20O5 316.1310737 -1.362 2.89 1.776 3 5 101.15 6 2 23 0 InChI=1S/C18H20O5/c1-2-3-11-4-6-15(20)13(8-11)14-9-12(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2/t17-,18-/m0/s1 BVHBMPTTZTZCCL-ROUUACIJSA-N C=CCc1ccc(c(c1)c1cc(ccc1O)[C@@H]([C@H](CO)O)O)O NPC131852 n.a. (4Z)-4-butylidene-1a,2,3,6b-tetrahydrooxireno[2,3-g][2]benzofuran-6-one 5317139 27371 C12H14O3 206.0942943 -0.4551 2.45 1.772 3 0 38.83 2 3 15 0 InChI=1S/C12H14O3/c1-2-3-4-8-7-5-6-9-11(14-9)10(7)12(13)15-8/h4,9,11H,2-3,5-6H2,1H3/b8-4- ZCTBULGQERTBEG-YWEYNIOJSA-N CCC/C=C/1\OC(=O)C2=C1CCC1C2O1 NPC131853 n.a. (4-hydroxy-8,8-dimethyl-5-oxo-2-propan-2-yl-6,7-dihydrophenanthren-3-yl) hexadecanoate 11720792 ZINC000070454956 26432 C35H52O4 536.3865601 -2.8888 4.87 12.755 2 1 63.6 17 3 39 2 InChI=1S/C35H52O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(37)39-34-27(25(2)3)24-26-20-21-28-32(31(26)33(34)38)29(36)22-23-35(28,4)5/h20-21,24-25,38H,6-19,22-23H2,1-5H3 RVIVTXRCWKEIJS-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)Oc1c(cc2c(c1O)c1C(=O)CCC(c1cc2)(C)C)C(C)C NPC131877 n.a. (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one 56940673 33330 C21H22O10 434.1212969 -4.0501 2.67 -1.178 6 7 177.14 3 4 31 1 InChI=1S/C21H22O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-5,13-14,17-19,21-25,27-29H,6-7H2/t13-,14?,17+,18?,19-,21-/m0/s1 VPQWOQSQAVBHEV-VKEQRZPTSA-N OCC1O[C@H]([C@H](C([C@@H]1O)O)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O NPC131882 n.a. (4aR,5S)-4a,5-dimethyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one 177072 ZINC000006037508 C15H22O 218.1670653 2.1541 3 3.646 1 0 17.07 0 2 16 0 InChI=1S/C15H22O/c1-10(2)13-9-15(4)11(3)6-5-7-12(15)8-14(13)16/h8,11H,5-7,9H2,1-4H3/t11-,15+/m0/s1 DZOKWSREAZGFFC-XHDPSFHLSA-N CC(=C1C[C@]2(C)[C@@H](C)CCCC2=CC1=O)C NPC13189 n.a. 11968386 4298 C44H70O18 886.4562154 -5.026 4.32 0.01 18 10 276.14 8 9 62 2 InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-26(62-44)13-24-22-6-5-20-11-21(47)12-29(43(20,4)23(22)8-9-42(24,30)3)59-41-38(34(52)32(50)27(14-45)58-41)61-40-36(54)37(33(51)28(15-46)57-40)60-39-35(53)31(49)25(48)17-55-39/h5,18-19,21-41,45-54H,6-17H2,1-4H3/t18-,19-,21+,22?,23?,24?,25+,26?,27+,28+,29+,30?,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,41-,42-,43-,44?/m0/s1 VYFYLNYHNATVII-DPKKQBJLSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CCC4C([C@@]23C)CC[C@]2(C4CC3C2[C@H](C)C2(O3)CC[C@@H](CO2)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O NPC131901 n.a. UNPD91910 C23H25NO6 411.1681875 -0.0696 3.22 2.398 2 0 58.62 4 5 30 0 InChI=1S/C23H25NO6/c1-12-17-14(6-7-15(25-3)21(17)26-4)20(30-12)19-18-13(8-9-24(19)2)10-16-22(23(18)27-5)29-11-28-16/h6-7,10,19-20H,1,8-9,11H2,2-5H3/t19-,20+/m1/s1 XKIFTXQTBJZSEZ-UXHICEINSA-N COc1ccc2c(c1OC)C(=C)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1 NPC131906 n.a. 7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-5-olate 25201555 17825 C20H20O5 339.1232487 -0.2708 3.11 2.367 1 2 89.82 3 3 25 0 InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/p-1 YHWNASRGLKJRJJ-UHFFFAOYSA-M CC(=CCc1c(O)cc2c(c1O)C(=O)CC(O2)c1ccc(cc1)[O-])C NPC131937 n.a. (2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxyphenyl)methanone 10467773 ZINC000014725541 C14H12O5 260.0684735 -1.6965 2.45 1.936 1 3 86.99 3 2 19 0 InChI=1S/C14H12O5/c1-19-10-6-11(16)13(12(17)7-10)14(18)8-2-4-9(15)5-3-8/h2-7,15-17H,1H3 MYEMIGSUACCKND-UHFFFAOYSA-N COc1cc(O)c(c(c1)O)C(=O)c1ccc(cc1)O NPC131946 n.a. (3R)-3-methylundecan-2-one 12634601 C12H24O 184.1827154 -1.3802 2.67 4.714 1 0 17.07 8 0 13 0 InChI=1S/C12H24O/c1-4-5-6-7-8-9-10-11(2)12(3)13/h11H,4-10H2,1-3H3/t11-/m1/s1 KSIQCBVUTKCESV-LLVKDONJSA-N CCCCCCCC[C@H](C(=O)C)C NPC131948 n.a. ZINC000095911915 C13H18O4 238.1205091 -1.5096 2.45 1.752 4 2 66.76 3 2 17 0 InChI=1S/C13H18O4/c1-2-3-4-5-10-8-6-7-9(14)12(15)11(8)13(16)17-10/h5,9,12,14-15H,2-4,6-7H2,1H3/b10-5+/t9-,12+/m1/s1 RPQMMYCOKKAFTQ-IMQVEDSNSA-N CCCC/C=C\1/OC(=O)C2=C1CC[C@H]([C@@H]2O)O NPC131951 n.a. 1,3,8-trihydroxy-4,6-dimethoxyxanthen-9-one 71546261 UNPD221025 C15H12O7 304.0583027 -1.9024 2.34 -0.274 1 3 105.45 2 3 22 0 InChI=1S/C15H12O7/c1-20-6-3-7(16)11-10(4-6)22-15-12(13(11)19)8(17)5-9(18)14(15)21-2/h3-5,16-18H,1-2H3 PAVWLYTVSSXEMJ-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)c(O)cc(c1OC)O NPC131955 n.a. ZINC000095909979 C21H28O4 344.1987594 0.9765 3.33 3.734 3 0 56.51 5 3 25 0 InChI=1S/C21H28O4/c1-14-11-17(22)12-20(3)18(14)6-5-15(2)21(20,19(23)24-4)9-7-16-8-10-25-13-16/h8,10-11,13,15,18H,5-7,9,12H2,1-4H3/t15-,18+,20+,21+/m1/s1 YHNNDIILNMXEKJ-KYPFXXDHSA-N COC(=O)[C@]1(CCc2cocc2)[C@H](C)CC[C@@H]2[C@]1(C)CC(=O)C=C2C NPC131957 n.a. [(2R,3S,4S)-4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate 10919263 UNPD126663 C24H23NO10S 517.1042669 -3.7546 2.78 0.939 3 8 228.46 7 4 36 1 InChI=1S/C24H23NO10S/c25-3-4-36-23-19-15(29)8-12(26)9-18(19)34-21(10-1-2-13(27)14(28)5-10)22(23)35-24(33)11-6-16(30)20(32)17(31)7-11/h1-2,5-9,21-23,26-32H,3-4,25H2/t21-,22+,23+/m1/s1 BUOJWHRWJNBBQB-VJBWXMMDSA-N NCCS[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H](Oc2c1c(O)cc(c2)O)c1ccc(c(c1)O)O NPC131969 n.a. 53399238 10874 C36H53NO8 627.3771177 -3.0964 4.43 3.961 9 2 106.92 8 7 45 0 InChI=1S/C36H53NO8/c1-33-24(38)12-13-25(42-4)35(40)18-22(28(33)31(35)45-32(39)21-10-8-7-9-11-21)36-23-19-37(2)17-16-34(20-41-3,15-14-26(36)43-5)30(36)29(44-6)27(23)33/h7-11,22-31,38,40H,12-20H2,1-6H3 OSOKHVIUAUBKGK-UHFFFAOYSA-N COCC12CCN(C)CC3C4(C2C(OC)C3C2(C3C4CC(C3OC(=O)c3ccccc3)(O)C(CCC2O)OC)C)C(CC1)OC NPC13199 n.a. ZINC000095918756 C34H26O10 594.152597 -2.2239 4.1 4.708 2 2 129.98 7 6 44 0 InChI=1S/C34H26O10/c1-39-19-9-5-17(6-10-19)26-16-23(35)22-15-25(37)29(34(42-4)33(22)43-26)30-31(38)28-24(36)13-21(41-3)14-27(28)44-32(30)18-7-11-20(40-2)12-8-18/h5-16,36-37H,1-4H3 OJNWGSSJVRDSGL-UHFFFAOYSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2)O)c1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(cc1)OC NPC1320 n.a. 1,8-dimethoxypyrene-2,7-diol 10613704 UNPD179888 C18H14O4 294.0892089 -1.0242 3 2.568 0 2 58.92 2 4 22 0 InChI=1S/C18H14O4/c1-21-17-11-5-6-12-16-10(8-14(20)18(12)22-2)4-3-9(15(11)16)7-13(17)19/h3-8,19-20H,1-2H3 GCHNQYKYNHGZKM-UHFFFAOYSA-N COc1c(O)cc2c3c1ccc1c3c(cc2)cc(c1OC)O NPC132002 n.a. UNPD103301 C55H66O30 1206.363891 -6.2405 4.21 0.572 26 11 437.1 28 7 85 3 InChI=1S/C55H66O30/c1-25(58)74-22-36-47(81-52-44(68)42(66)40(64)34(20-56)77-52)43(67)45(69)53(78-36)82-49-46(70)54(79-37(23-75-26(2)59)48(49)80-39(63)17-13-28-11-15-31(61)33(19-28)73-4)85-55(24-76-38(62)16-12-27-10-14-30(60)32(18-27)72-3)50(41(65)35(21-57)84-55)83-51(71)29-8-6-5-7-9-29/h5-19,34-37,40-50,52-54,56-57,60-61,64-70H,20-24H2,1-4H3/b16-12+,17-13+/t34-,35+,36-,37+,40-,41+,42+,43-,44-,45-,46+,47-,48+,49+,50-,52+,53+,54-,55+/m0/s1 PXMBERHODRABQI-OXPNXQROSA-N OC[C@H]1O[C@]([C@H]([C@@H]1O)OC(=O)c1ccccc1)(COC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](COC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O NPC132004 n.a. ZINC000095913767 C35H64O7 596.4652044 -8.338 4.54 8.873 7 4 116.45 26 2 42 2 InChI=1S/C35H64O7/c1-3-4-5-12-17-20-31(37)32(38)22-23-33(39)34-24-21-30(42-34)19-16-14-11-9-7-6-8-10-13-15-18-29(36)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32-,33-,34-/m0/s1 PSEVENSSBONHMB-RVZDJMTFSA-N CCCCCCC[C@H]([C@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O NPC132016 n.a. [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10R,14R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate 101661275 UNPD8732 C32H50O4 498.3709101 2.7868 4.54 7.965 4 0 55.9 6 5 36 1 InChI=1S/C32H50O4/c1-19(18-23(35-20(2)33)27-29(5,6)36-27)21-12-16-31(8)22(21)10-11-25-30(7)15-14-26(34)28(3,4)24(30)13-17-32(25,31)9/h19,23-25,27H,10-18H2,1-9H3/t19-,23+,24+,25+,27-,30+,31+,32+/m1/s1 QPZAADXWHDZNFP-PVDPLZRQSA-N CC(=O)O[C@H]([C@H]1OC1(C)C)C[C@H](C1=C2CC[C@@H]3[C@]([C@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C NPC132017 n.a. UNPD183692 C33H52O6 544.3763894 0.4042 4.43 7.339 6 1 97.74 8 4 39 1 InChI=1S/C33H52O6/c1-9-30(5)12-10-13-31(6)24(30)11-14-32(7)25(31)17-27(37)33(8)21(18-34)29(20(4)35)23(16-26(32)33)39-28(38)15-22(36)19(2)3/h18-19,21-26,29,36H,9-17H2,1-8H3/t21-,22+,23+,24-,25+,26-,29-,30-,31-,32+,33+/m0/s1 QCWGXSMEFJNABK-MQJGTCBASA-N O=C[C@H]1[C@H](C(=O)C)[C@H](OC(=O)C[C@H](C(C)C)O)C[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)CC NPC132043 n.a. ethenyl(trimethyl)azanium;hydroxide 10042 15507 C5H12N.H2O 86.09697438 -0.9505 1.9 0.325 0 0 0 1 0 6 0 InChI=1S/C5H12N.H2O/c1-5-6(2,3)4;/h5H,1H2,2-4H3;1H2/q+1;/p-1 NIPLIJLVGZCKMP-UHFFFAOYSA-M C=C[N+](C)(C)C.[OH-] NPC132051 n.a. [(3S)-2,2,4-trimethyl-3-bicyclo[2.2.1]heptanyl] acetate 6427102 C12H20O2 196.1463299 1.3879 2.56 3.052 2 0 26.3 2 2 14 0 InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1 JUWUWIGZUVEFQB-SQLBVSGCSA-N CC(=O)O[C@H]1C2(C)CCC(C1(C)C)C2 NPC13206 n.a. [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate 5282593 C16H21NO3 275.1521435 -1.8962 2.78 3.191 4 1 49.77 4 3 20 0 InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15? ZTVIKZXZYLEVOL-DGKWVBSXSA-N OC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C NPC132065 n.a. UNPD196808 C14H18O2 218.1306798 0.4963 2.78 3.11 2 1 37.3 1 2 16 0 InChI=1S/C14H18O2/c1-9(2)14(16)7-6-13(15)11-5-4-10(3)8-12(11)14/h4-5,8-9,16H,6-7H2,1-3H3/t14-/m0/s1 MTSNNQKEEOCXOZ-AWEZNQCLSA-N Cc1ccc2c(c1)[C@](O)(CCC2=O)C(C)C NPC132087 n.a. UNPD51681 C46H74O18 914.4875155 -1.6755 4.54 3.601 18 10 283.98 9 8 64 2 InChI=1S/C46H74O18/c1-41(2)14-15-46(40(56)57)22(16-41)21-8-9-27-43(5)12-11-29(42(3,4)26(43)10-13-44(27,6)45(21,7)17-28(46)50)61-39-34(55)36(31(52)25(18-47)60-39)62-37-33(54)35(24(49)20-58-37)63-64-38-32(53)30(51)23(48)19-59-38/h8,22-39,47-55H,9-20H2,1-7H3,(H,56,57)/t22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37+,38-,39-,43+,44-,45-,46-/m1/s1 YNYCMZUNOUODED-LZJOJEPKSA-N OC[C@@H]1O[C@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)O)C)C)[C@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@H]([C@@H]1O)OO[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O)O)O NPC132088 n.a. UNPD183882 C35H62O7 594.4495543 -0.8223 4.54 9.787 7 5 119.61 9 5 42 1 InChI=1S/C35H62O7/c1-7-22(20(2)3)9-8-21(4)25-10-11-26-24-13-17-35(40)18-23(12-16-34(35,6)27(24)14-15-33(25,26)5)41-32-31(39)30(38)29(37)28(19-36)42-32/h20-32,36-40H,7-19H2,1-6H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34-,35-/m1/s1 RVANPUKYRWGEGO-DYSPHRFESA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@]2([C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)C NPC132097 n.a. (1R)-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-ol 5274587 ZINC000014439259 13004 C19H23NO3 314.1756186 -1.9325 3.11 2.284 0 2 49.69 3 3 23 0 InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1 ZKTMLINFIQCERN-QGZVFWFLSA-O COc1cc2c(cc1O)CC[N+]([C@@H]2Cc1ccc(cc1)O)(C)C NPC132102 n.a. UNPD84994 C25H46N2 374.3660995 1.314 3.99 7.53 2 0 6.48 3 4 27 1 InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-/m1/s1 IHGKQRLXUYWOQB-OKLGQZCBSA-N CN([C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](N(C)C)C)C)C)C NPC13212 n.a. (Z)-2-ethylhex-2-enal 10997035 C8H14O 126.1044651 0.4056 2.23 2.495 1 0 17.07 4 0 9 0 InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6- PYLMCYQHBRSDND-VURMDHGXSA-N CCC/C=C(\C=O)/CC NPC132124 n.a. MOL005766 C24H28O7 428.1835032 -2.7733 3.33 2.652 4 5 119.61 5 4 31 0 InChI=1S/C24H28O7/c1-30-19-10-13-4-3-12-8-16(26)5-6-17(12)20(13)24(31-2)18(19)9-14-7-15(11-25)22(28)23(29)21(14)27/h3-6,8,10,14-15,21-23,25-29H,7,9,11H2,1-2H3/t14-,15-,21-,22-,23+/m0/s1 CMEUQMKZDDKCDS-KSMDSUOVSA-N OC[C@@H]1C[C@@H](Cc2c(OC)cc3c(c2OC)c2ccc(cc2cc3)O)[C@@H]([C@H]([C@H]1O)O)O NPC132126 n.a. (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 16105266 UNPD196506 C39H54O7 634.3869541 1.7168 4.98 9.772 5 4 124.29 5 6 46 1 InChI=1S/C39H54O7/c1-34(2)16-18-39(33(44)45)19-17-37(6)24(25(39)21-34)10-12-30-36(5)22-28(32(43)35(3,4)29(36)14-15-38(30,37)7)46-31(42)13-9-23-8-11-26(40)27(41)20-23/h8-11,13,20,25,28-30,32,40-41,43H,12,14-19,21-22H2,1-7H3,(H,44,45)/b13-9+/t25-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1 KTFAOIPNIQQKGY-JNMJKHHHSA-N O=C(O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)/C=C/c1ccc(c(c1)O)O NPC132131 n.a. 16217514 35344 C15H24 204.1878008 0.8472 3.11 6.346 0 0 0 1 3 15 1 InChI=1S/C15H24/c1-9(2)12-5-6-15(4)10(3)11-7-13(12)14(15)8-11/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15-/m1/s1 CGZBLYYTRIVVTD-XLWJZTARSA-N CC([C@@H]1CC[C@]2([C@H]3[C@@H]1C[C@H](C3)C2=C)C)C NPC132142 n.a. ZINC000095909373 C24H28O10 476.1682471 -3.024 3 2.506 7 5 155.14 7 4 34 0 InChI=1S/C24H28O10/c1-31-14-5-2-12(3-6-14)4-7-15-8-13-9-16(10-17(26)19(13)23(30)32-15)33-24-22(29)21(28)20(27)18(11-25)34-24/h2-3,5-6,9-10,15,18,20-22,24-29H,4,7-8,11H2,1H3/t15-,18-,20+,21-,22-,24+/m1/s1 GTNBYGORCDLAFG-WBIGIPHCSA-N OC[C@H]1O[C@H](Oc2cc3C[C@@H](CCc4ccc(cc4)OC)OC(=O)c3c(c2)O)[C@@H]([C@@H]([C@H]1O)O)O NPC132144 n.a. 2-(methyldisulfanyl)propane 123494 UNPD141456 C4H10S2 122.0223923 1.3357 1.68 2.221 0 0 50.6 2 0 6 0 InChI=1S/C4H10S2/c1-4(2)6-5-3/h4H,1-3H3 MRCFHOIQEFOJEC-UHFFFAOYSA-N CSSC(C)C NPC132150 n.a. (1R,3aR,5aR,5bR,7aS,9R,11R,11aR,11bS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-9,11-diol 13969554 ZINC000095911669 C30H50O2 442.3810808 2.6582 4.54 10.238 2 2 40.46 1 5 32 1 InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-28(6)20(25(19)27)9-10-22-29(28,7)14-12-21-26(3,4)23(31)17-24(32)30(21,22)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21-,22-,23+,24+,25+,27+,28+,29+,30-/m0/s1 SWEUJTWPRYKNNX-DZEONHSJSA-N CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@H](C1(C)C)O)C NPC132153 n.a. [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate 101945296 UNPD156439 29127 C50H84O19 988.5606805 -2.3267 4.87 4.521 19 11 304.21 15 7 69 3 InChI=1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3/t25-,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43-,44-,45-,47-,48+,49+,50-/m0/s1 PXHNTRFQGHWVGX-ZQQZZLNPSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)COC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC132158 n.a. UNPD23866 C38H57NO10 687.398247 -6.152 4.43 6.627 9 4 147.38 19 6 49 2 InChI=1S/C38H57NO10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-31(41)45-22-30-34(42)35(43)36(44)38(48-30)49-37-27(40)18-24-16-17-39-21-25-19-28-29(47-23-46-28)20-26(25)32(37)33(24)39/h18-20,27,30,32-38,40,42-44H,2-17,21-23H2,1H3/t27-,30+,32+,33+,34+,35-,36+,37+,38-/m1/s1 ALECKIMNHVMLRG-DAOODQIHSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](O)C=C3[C@H]4[C@@H]2c2cc5OCOc5cc2CN4CC3)[C@H]([C@@H]([C@H]1O)O)O NPC132162 n.a. hept-2-ene 11611 UNPD226575 40497 C7H14 98.10955045 0.6382 2.23 3.912 0 0 0 3 0 7 0 InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3 OTTZHAVKAVGASB-UHFFFAOYSA-N CCCCC=CC NPC132166 n.a. UNPD45885 C36H56O12 680.3771772 -1.8123 4.1 3.077 12 8 214.44 6 6 48 2 InChI=1S/C36H56O12/c1-31(2)10-11-35(30(45)46)12-13-36(17-38)18(19(35)14-31)6-7-22-32(3)15-20(39)27(34(5,29(43)44)23(32)8-9-33(22,36)4)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20+,21-,22-,23-,24-,25+,26-,27+,28+,32-,33-,34+,35+,36+/m1/s1 DBJLNNAUDGIUAE-IXLYMIKQSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)C(=O)O)CC[C@@]2([C@@H]3CC=C3[C@@]2(CO)CC[C@@]2([C@@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC132177 n.a. (3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol 11064813 C13H14O5 250.0841235 -1.5784 2.34 0.69 3 1 57.15 1 4 18 0 InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12+,13-/m0/s1 DRUQKRWRXOUEGS-NGERZBJRSA-N O[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 NPC13219 n.a. 7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 163749 5543 C25H26O6 422.1729386 0.8533 3.55 2.637 1 3 96.22 3 4 31 0 InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-11,18,26-28H,7,12H2,1-4H3 QIUJXSRLJRBVHI-UHFFFAOYSA-N CC(=CCc1c2OCC(C(=O)c2c(c2c1OC(C)(C)C=C2)O)c1ccc(cc1O)O)C NPC132193 n.a. UNPD60690 C81H84O25 1456.530168 -2.3481 7.62 10.563 8 0 262.11 28 12 106 2 InChI=1S/C81H84O25/c1-39(82)99-66-37-53-76(97-16)70(68-50-25-23-48(87-6)35-60(50)104-74(80(68)101-41(3)84)45-20-28-56(90-9)64(32-45)95-14)78(98-17)71(77(53)106-72(66)43-18-26-54(88-7)62(30-43)93-12)69-52-36-51(58(92-11)38-61(52)105-75(81(69)102-42(4)85)46-21-29-57(91-10)65(33-46)96-15)67-49-24-22-47(86-5)34-59(49)103-73(79(67)100-40(2)83)44-19-27-55(89-8)63(31-44)94-13/h18-36,38,66-69,72-75,79-81H,37H2,1-17H3/t66-,67+,68-,69+,72+,73+,74+,75+,79-,80-,81-/m0/s1 QDKYHUUIBQQMKZ-LNRKQCFISA-N COc1ccc2c(c1)O[C@@H]([C@H]([C@H]2c1cc2c(cc1OC)O[C@@H]([C@H]([C@H]2c1c2O[C@@H]([C@H](Cc2c(c(c1OC)[C@H]1[C@H](OC(=O)C)[C@H](Oc2c1ccc(c2)OC)c1ccc(c(c1)OC)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC)OC(=O)C)c1ccc(c(c1)OC)OC NPC132198 n.a. UNPD175461 C20H30O3 318.2194948 1.3455 3.33 3.093 3 1 49.83 5 2 23 0 InChI=1S/C20H30O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,14,17-18,22H,1,6-7,9,11-13H2,2-4H3/b10-5+,16-8+/t17-,18+,19-,20+/m1/s1 ACQYLNJYSCYZAF-SQZQTGHLSA-N O=C/C/1=C/C[C@](C)(CC[C@H](C(=C)C)O)/C=C/C[C@]2([C@H](CC1)O2)C NPC1322 n.a. UNPD144664 C88H66O58 2050.2215 4.76 -3.822 28 32 15 146 3 InChI=1S/C88H66O58/c89-14-40-57(110)70(141-76(118)17-1-27(90)47(100)28(91)2-17)73(86(128)136-40)144-83(125)24-8-34(97)51(104)62(115)65(24)133-38-12-22-45(60(113)55(38)108)46-23-13-39(56(109)61(46)114)135-67-26(10-36(99)53(106)64(67)117)85(127)145-74-71(142-77(119)18-3-29(92)48(101)30(93)4-18)68-41(137-87(74)129)15-131-79(121)21-11-37(54(107)59(112)44(21)43-20(81(123)139-68)7-33(96)50(103)58(43)111)134-66-25(9-35(98)52(105)63(66)116)84(126)146-75-72(143-78(120)19-5-31(94)49(102)32(95)6-19)69(140-82(23)124)42(138-88(75)130)16-132-80(22)122/h1-13,40-42,57,68-75,86-117,128-130H,14-16H2/t40-,41-,42-,57-,68-,69-,70+,71+,72+,73-,74-,75-,86+,87+,88-/m1/s1 KJONXKOVPUCDOU-FPEVPLQBSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](O)[C@H]4[C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)Oc1c(cc(c(c1O)O)O)C(=O)O[C@H]1[C@@H](O)O[C@H]2[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1c(c3c(cc(Oc5c(C(=O)O4)cc(O)c(c5O)O)c(O)c3O)C(=O)OC2)c(O)c(c(c1)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O NPC132205 n.a. 1-(4-hydroxy-3-methoxyphenyl)tetradecane-3,5-diol 5317590 31028 C21H36O4 352.2613596 -4.2998 3.33 5.572 2 3 69.92 14 1 25 2 InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h12,14-15,18-19,22-24H,3-11,13,16H2,1-2H3 LGSIUDXMEDKEPY-UHFFFAOYSA-N CCCCCCCCCC(CC(CCc1ccc(c(c1)OC)O)O)O NPC132235 n.a. UNPD216583 C23H34O14 534.1948558 -5.5084 2.45 -2.553 11 11 258.06 7 3 37 2 InChI=1S/C23H34O14/c1-6(2)3-7(26)10-15(29)11(22-20(34)18(32)13(27)8(4-24)36-22)17(31)12(16(10)30)23-21(35)19(33)14(28)9(5-25)37-23/h6,8-9,13-14,18-25,27-35H,3-5H2,1-2H3/t8-,9-,13-,14-,18+,19+,20-,21-,22+,23+/m1/s1 DRLAPSKCRWHFCG-OMWLIWTLSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1O)C(=O)CC(C)C)O NPC132250 n.a. 10557787 UNPD114355 C41H30O26 938.1025311 -7.5719 3.11 -0.135 11 15 444.18 10 7 67 2 InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33(64-37(58)11-3-17(44)27(51)18(45)4-11)34-35(41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12)66-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)65-34)7-21(48)29(53)31(24)55/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1 VGPJDICYWIEKOF-UUUCSUBKSA-N O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]2[C@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)O2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC132263 n.a. 101985700 UNPD191994 C15H24 204.1878008 2.1594 3.11 6.399 0 0 0 0 1 15 1 InChI=1S/C15H24/c1-10-9-15-8-7-12(10)14(3,4)13(15)6-5-11(15)2/h9,11-13H,5-8H2,1-4H3/t11-,12+,13+,15-/m1/s1 RXIZECQHNGXURN-UKTARXLSSA-N CC1=C[C@]23CC[C@@H]1C([C@@H]3CC[C@H]2C)(C)C NPC132266 n.a. UNPD228801 C26H30O13 550.168641 -1.5021 2.89 -0.724 13 3 168.67 3 6 39 1 InChI=1S/C26H30O13/c1-3-11-12-5-7-32-21(30)16(12)24-35-10-15-19(37-22(11)38-24)17(27)18(28)25(36-15)39-23-13(4-2)26(31)6-8-33-20(29)14(26)9-34-23/h3-4,9,13,15,17-19,22-25,27-28,31H,2,5-8,10H2,1H3/t13-,15+,17+,18+,19+,22-,23-,24-,25-,26+/m0/s1 XIJUWBZJJZLHAL-KGYABFSOSA-N CC=C1[C@H]2O[C@@H]3[C@@H](CO[C@@H](O2)C2=C1CCOC2=O)O[C@H]([C@@H]([C@H]3O)O)O[C@@H]1OC=C2[C@@]([C@H]1C=C)(O)CCOC2=O NPC132300 n.a. 24893812 30786 C37H44O13 696.2781915 -2.8927 4.1 3.201 13 3 168.67 7 9 50 1 InChI=1S/C37H44O13/c1-31-17-46-25-26(31)34(22(16-21(31)38)48-24(39)12-11-19-9-7-6-8-10-19)18-47-36(44-5,29(40)43-4)28(34)32(2)27(25)50-33(3)20-15-23(37(32,33)42)49-30-35(20,41)13-14-45-30/h6-14,20-23,25-28,30,38,41-42H,15-18H2,1-5H3/b12-11+/t20?,21-,22+,23+,25?,26?,27?,28?,30+,31-,32-,33-,34?,35+,36?,37+/m1/s1 UPZJANQVCYBAES-FMLDUCAJSA-N COC(=O)C1(OC)OCC23C1[C@@]1(C)C(C4C3[C@]([C@@H](C[C@@H]2OC(=O)/C=C/c2ccccc2)O)(C)CO4)O[C@]2([C@]1(O)[C@H]1O[C@H]3[C@](C2C1)(O)C=CO3)C NPC132311 n.a. [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 11972313 UNPD100172 3752 C37H50O20 814.289544 -5.2277 3.33 -1.13 16 10 302.44 16 5 57 3 InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-20(40)22(13-18)50-3)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)21(12-17)49-2/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27+,28+,29-,30+,31+,32+,33+,34+,35+,36+,37-/m0/s1 XSSFBGUVLPAGRS-HHTZHRADSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)OC)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC132322 n.a. 3,7-dimethyldecane 28468 40578 C12H26 170.2034508 0.2722 2.78 7.046 0 0 0 7 0 12 1 InChI=1S/C12H26/c1-5-8-12(4)10-7-9-11(3)6-2/h11-12H,5-10H2,1-4H3 VDAVEASVPZDNQB-UHFFFAOYSA-N CCCC(CCCC(CC)C)C NPC132323 n.a. UNPD45863 C34H42O21 786.2218584 -7.7547 2.89 -3.367 16 13 344.67 10 6 55 2 InChI=1S/C34H42O21/c1-49-14-4-10(2-3-12(14)38)30-20(31-32(27(46)23(42)16(7-35)52-31)55-34-29(48)26(45)22(41)18(9-37)54-34)24(43)19-13(39)5-11(6-15(19)51-30)50-33-28(47)25(44)21(40)17(8-36)53-33/h2-6,16-18,21-23,25-29,31-42,44-48H,7-9H2,1H3/t16-,17+,18+,21+,22+,23+,25-,26-,27+,28+,29+,31+,32-,33+,34-/m0/s1 COBLDKHPVPAILF-ZEMPQXLOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]2c2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(c(c2)OC)O)CO)[C@@H]([C@H]([C@@H]1O)O)O NPC13234 n.a. UNPD111094 C15H22O2 234.1619799 1.9335 2.89 3.981 2 0 26.3 0 3 17 0 InChI=1S/C15H22O2/c1-10-4-5-12-11(8-10)9-15(14(12,2)3)6-7-17-13(15)16/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,15-/m1/s1 LWKYOCBKCDIMKI-LALPHHSUSA-N CC1=C[C@H]2[C@@H](CC1)C([C@@]1(C2)CCOC1=O)(C)C NPC132343 n.a. (1S,5R,9R)-5-hydroxy-11,11-dimethyl-4-methylidenebicyclo[7.2.0]undecan-8-one 7067857 11469 C14H22O2 222.1619799 0.8586 2.78 2.185 2 1 37.3 0 2 16 0 InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12-/m1/s1 BSFUDCIRZBAPDS-GRYCIOLGSA-N O=C1CC[C@@H](O)C(=C)CC[C@H]2[C@H]1CC2(C)C NPC132344 n.a. 443450 UNPD188201 C20H28O4 332.1987594 0.7491 3.22 4.69 4 2 74.6 2 4 24 0 InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/t12-,13+,14-,15+,18+,19-,20+/m1/s1 UJFQJDAESQJXTG-UFUZVNNQSA-N OC(=O)[C@H]1[C@H]2[C@@]([C@H]3[C@]41CC(=C)[C@@H](C4)CC3)(C)CCC[C@@]2(C)C(=O)O NPC132364 n.a. MOL000355 C22H22O12 478.1111261 -4.1396 2.56 0.363 7 7 195.6 5 4 34 1 InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18-,20-,22-/m0/s1 YCUNOXSUHVGZRI-LSOOQULWSA-N OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)OC)O)[C@H]([C@H]([C@H]1O)O)O NPC13237 n.a. 102317474 UNPD65131 C34H43NO16 721.2581843 -2.5446 3.33 0.405 17 3 240.61 9 5 51 1 InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3/t14-,15-,21+,23-,24-,25+,26-,27+,28-,31-,32-,33+,34-/m0/s1 SHDBRMQJPSDFRT-KMPJZEJPSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](O)[C@H]3[C@]([C@@]42O[C@@]([C@H]([C@@H]([C@H]1OC(=O)C)O)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O NPC132380 n.a. 10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 272184 17253 C31H48O7 532.3400039 0.1856 4.1 5.364 7 4 124.29 4 5 38 1 InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36) CYJWWQALTIKOAG-UHFFFAOYSA-N COC(=O)C1(C)CCC2(C(C1)C1=CCC3C(C1(CC2)C)(C)CCC1C3(C)CC(O)C(C1(C)CO)O)C(=O)O NPC132382 n.a. methyl (6R,7S)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate 5318524 UNPD148511 31334 C11H13NO3 207.0895433 -0.3037 2.23 0.467 4 1 59.42 2 2 15 0 InChI=1S/C11H13NO3/c1-6-8-4-12-5-9(11(14)15-2)7(8)3-10(6)13/h4-6,10,13H,3H2,1-2H3/t6-,10+/m0/s1 MJGLQDXKEOEIFB-QUBYGPBYSA-N COC(=O)c1cncc2c1C[C@H]([C@H]2C)O NPC132387 n.a. (5R,8S,9S,10S,11S,14R)-17-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-11-hydroxy-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthrene-3,16-dione 101306923 ZINC000038431997 C30H46O5 486.3345246 1.2876 4.21 3.378 5 2 87.13 4 5 35 0 InChI=1S/C30H46O5/c1-16(13-19(32)25-27(4,5)35-25)23-17-14-18(31)24-28(6)11-10-22(34)26(2,3)21(28)9-12-29(24,7)30(17,8)15-20(23)33/h16,18-19,21,24-25,31-32H,9-15H2,1-8H3/t16-,18+,19+,21+,24+,25-,28+,29+,30+/m1/s1 DORJGGFFCMZTHW-KXVAGGRESA-N O[C@H]1CC2=C([C@@H](C[C@@H]([C@H]3OC3(C)C)O)C)C(=O)C[C@@]2([C@@]2([C@@H]1[C@@]1(C)CCC(=O)C([C@@H]1CC2)(C)C)C)C NPC132414 n.a. 1-hydroxy-2,3,5-trimethoxyxanthen-9-one 5318372 ZINC000014764110 23151 C16H14O6 302.0790382 -1.0336 2.56 1.208 1 1 74.22 3 3 22 0 InChI=1S/C16H14O6/c1-19-9-6-4-5-8-13(17)12-10(22-15(8)9)7-11(20-2)16(21-3)14(12)18/h4-7,18H,1-3H3 FFVKXGZKJBHJMS-UHFFFAOYSA-N COc1cc2oc3c(OC)cccc3c(=O)c2c(c1OC)O NPC132428 n.a. UNPD8440 C26H32O9 488.2046326 -1.1888 3.33 1.538 9 2 131.89 1 6 35 0 InChI=1S/C26H32O9/c1-22(2)17-16(29)18(30)25(5)13(24(17,4)14(27)10-15(28)34-22)6-8-23(3)19(12-7-9-32-11-12)33-21(31)20-26(23,25)35-20/h7,9,11,13-14,17-20,27,30H,6,8,10H2,1-5H3/t13-,14-,17+,18+,19+,20-,23+,24+,25+,26-/m1/s1 BMCRLPQAFRMIIT-YSSQCTSQSA-N O=C1C[C@@H](O)[C@]2([C@H](C(O1)(C)C)C(=O)[C@@H]([C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)O)C NPC13243 n.a. (2R,3R)-2-amino-3-hydroxybutanedioic acid 11788378 ZINC000003875092 C4H7NO5 149.0324223 -2.004 1.24 -4.471 6 4 120.85 3 0 10 0 InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m1/s1 YYLQUHNPNCGKJQ-JCYAYHJZSA-N OC(=O)[C@@H]([C@H](C(=O)O)N)O NPC132431 n.a. 1-(3,7-dihydroxy-2,8-dimethyl-9,10-dihydrophenanthren-4-yl)ethanone 21728333 UNPD36156 C18H18O3 282.1255944 0.2343 3.11 3.717 1 2 57.53 1 3 21 0 InChI=1S/C18H18O3/c1-9-8-12-4-5-13-10(2)15(20)7-6-14(13)17(12)16(11(3)19)18(9)21/h6-8,20-21H,4-5H2,1-3H3 KDADJLHRXRSXQU-UHFFFAOYSA-N CC(=O)c1c2c(CCc3c2ccc(c3C)O)cc(c1O)C NPC132446 n.a. 25225221 ZINC000059149142 27775 C18H8O7 336.0270026 -1.7496 2.67 1.169 3 3 113.29 0 5 25 0 InChI=1S/C18H8O7/c19-9-2-1-6-3-8-15(18(23)25-17(8)22)14-7-4-10(20)11(21)5-12(7)24-16(9)13(6)14/h1-5,19-21H KUTYVKLXNLYBCC-UHFFFAOYSA-N O=C1OC(=O)c2c1cc1ccc(c3c1c2c1cc(O)c(cc1O3)O)O NPC132478 n.a. (3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol 9803424 ZINC000070455600 27995 C30H50O2 442.3810808 1.7925 4.54 8.941 2 2 40.46 0 5 32 1 InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21+,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1 VJFLMYRRJUWADI-HCHYAELYSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(C[C@@H]2O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C NPC132487 n.a. 5321828 20984 C45H72O19 916.4667801 -5.4469 4.32 0.214 19 10 293.21 9 9 64 2 InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-37(56)35(54)38(28(16-48)61-40)62-42-39(34(53)32(51)27(15-47)60-42)63-41-36(55)33(52)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18?,19-,20-,21-,22+,23-,24-,25-,26+,27+,28+,30-,31-,32+,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44+,45+/m0/s1 TWCMWEWZAVFALI-WBAUPEFFSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O NPC132492 n.a. (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[6-[[(E)-4-hydroxy-3-methylbut-2-enyl]amino]purin-9-yl]oxane-3,4,5-triol 9842892 UNPD141848 C16H23N5O6 381.1648335 -1.9832 2.01 -1.92 11 6 166.01 6 3 27 2 InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 VYRAJOITMBSQSE-HNVSNYHQSA-N OC/C(=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)/C NPC132498 n.a. (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 16142155 UNPD132169 1656 C60H50O24 1154.269202 -10.5559 5.42 -0.317 4 20 441.52 7 12 84 1 InChI=1S/C60H50O24/c61-23-13-34(71)42-41(14-23)81-55(20-2-6-26(63)31(68)10-20)51(78)48(42)44-36(73)17-38(75)46-50(53(80)57(83-59(44)46)22-4-8-28(65)33(70)12-22)47-39(76)18-37(74)45-49(52(79)56(84-60(45)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-40(77)54(82-58(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,40,48-57,61-80H,15H2/t40-,48+,49-,50+,51+,52+,53+,54+,55+,56+,57+/m0/s1 QFLMUASKTWGRQE-MPCJJEQZSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)O)O)O)O)c1ccc(c(c1)O)O NPC132508 n.a. (3R,8R,10R,14R)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 24883931 17967 C30H52O3 460.3916455 2.5349 4.43 7.963 3 3 60.69 4 4 33 1 InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20?,21?,22?,23?,24-,25?,27+,28-,29-,30?/m1/s1 PYXFVCFISTUSOO-QRVZQXMZSA-N CC(=CCCC(C1CC[C@@]2(C1C(O)CC1[C@@]2(C)CCC2[C@]1(C)CC[C@H](C2(C)C)O)C)(O)C)C NPC132532 n.a. UNPD138635 C32H43NO4 505.3192089 1.8712 4.43 8.602 4 3 90.12 7 4 37 1 InChI=1S/C32H43NO4/c1-7-19(2)14-21(4)27-22(5)16-31(6)15-20(3)8-13-26(31)28(27)29(35)25-18-32(37,33-30(25)36)17-23-9-11-24(34)12-10-23/h9-12,14,16,18-20,26-28,34,37H,7-8,13,15,17H2,1-6H3,(H,33,36)/b21-14+/t19-,20+,26-,27+,28+,31-,32-/m1/s1 DZMMOKIPXHQOJN-DHEMVSCUSA-N CC[C@H](/C=C(/[C@H]1C(=C[C@@]2([C@@H]([C@@H]1C(=O)C1=C[C@](N=C1O)(O)Cc1ccc(cc1)O)CC[C@@H](C2)C)C)C)\C)C NPC132534 n.a. 101683091 C35H40O8 588.2723182 0.0775 4.43 5.166 7 0 101.27 8 7 43 1 InChI=1S/C35H40O8/c1-19-23(22-12-14-39-17-22)15-24-28(19)35(5)25(11-13-36)34(4)27(43-32(38)21-9-7-6-8-10-21)16-26(41-20(2)37)33(3)18-40-29(30(33)34)31(35)42-24/h6-10,12-14,17,23-27,29-31H,11,15-16,18H2,1-5H3/t23-,24-,25-,26-,27+,29-,30+,31-,33-,34+,35-/m1/s1 XDNOZUONMSETBV-UIDGWXILSA-N O=CC[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)[C@H](C[C@H]([C@@]3(C)CO2)OC(=O)C)OC(=O)c1ccccc1 NPC132540 n.a. 5,6,8-trihydroxy-7-(3-methylbut-2-enyl)naphthalene-1,4-dione 636545 10708 C15H14O5 274.0841235 0.2233 2.56 0.548 2 3 94.83 2 2 20 0 InChI=1S/C15H14O5/c1-7(2)3-4-8-13(18)11-9(16)5-6-10(17)12(11)15(20)14(8)19/h3,5-6,18-20H,4H2,1-2H3 RJICYEJSENMVMX-UHFFFAOYSA-N CC(=CCc1c(O)c(O)c2c(c1O)C(=O)C=CC2=O)C NPC132554 n.a. UNPD133302 C18H19ClO5 350.0921014 0.6708 2.78 0.355 5 1 80.67 0 4 24 0 InChI=1S/C18H19ClO5/c1-6-8-5-9(20)18(4)10-7(2)13(24-16(10)23)12(21)14(18)17(8,3)15(22)11(6)19/h5,7,10,12-14,21H,1-4H3/t7-,10-,12+,13-,14-,17+,18+/m0/s1 AADARBXIPKSRIY-AGFDYMCKSA-N ClC1=C(C)C2=CC(=O)[C@]3([C@H]([C@@]2(C1=O)C)[C@H](O)[C@H]1OC(=O)[C@@H]3[C@@H]1C)C NPC132558 n.a. (4aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 11968828 25368 C52H84O20 1028.555595 -3.3364 4.98 4.093 20 11 313.44 10 9 72 2 InChI=1S/C52H84O20/c1-23-32(55)36(59)41(72-43-39(62)40(26(54)21-65-43)71-44-38(61)35(58)33(56)27(20-53)68-44)45(67-23)69-28-22-66-42(37(60)34(28)57)70-31-12-13-49(6)29(48(31,4)5)11-14-51(8)30(49)10-9-24-25-19-47(2,3)15-17-52(25,46(63)64)18-16-50(24,51)7/h9,23,25-45,53-62H,10-22H2,1-8H3,(H,63,64)/t23-,25-,26+,27+,28+,29?,30?,31-,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44-,45-,49-,50?,51+,52-/m0/s1 CJDOMQYCHWXAIV-BMRCOBLTSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)O[C@@H]2[C@H](O[C@@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]3(C4CC=C4C3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O)C)C)O[C@H]([C@H]([C@H]2O)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC132565 n.a. pentacosanoic acid 10468 UNPD65119 32456 C25H50O2 382.3810808 -6.4897 3.99 12.691 2 1 37.3 23 0 27 2 InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27) MWMPEAHGUXCSMY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O NPC132585 n.a. (11bS)-7,11-dihydroxy-4,4,9,11b-tetramethyl-1H-naphtho[2,1-f][1]benzofuran-6-one 15478794 UNPD24968 C20H20O4 324.1361591 1.2419 3.22 3.109 1 2 70.67 0 4 24 0 InChI=1S/C20H20O4/c1-10-8-11-16(22)14-12(21)9-13-19(2,3)6-5-7-20(13,4)15(14)17(23)18(11)24-10/h5-6,8-9,22-23H,7H2,1-4H3/t20-/m0/s1 IIOBFLRWFIJSIZ-FQEVSTJZSA-N Cc1cc2c(o1)c(O)c1c(c2O)C(=O)C=C2[C@]1(C)CC=CC2(C)C NPC132606 n.a. 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1-benzofuran-5-yl)propane-1,3-dione 627910 UNPD83494 C19H14O6 338.0790382 -1.0014 2.89 2.691 2 0 74.97 5 4 25 0 InChI=1S/C19H14O6/c1-22-19-12(3-5-16-13(19)6-7-23-16)15(21)9-14(20)11-2-4-17-18(8-11)25-10-24-17/h2-8H,9-10H2,1H3 SDJBCBKWKASUCJ-UHFFFAOYSA-N COc1c(ccc2c1cco2)C(=O)CC(=O)c1ccc2c(c1)OCO2 NPC13263 n.a. 5317860 25641 C31H48O3 468.3603454 2.6848 4.54 9.783 3 1 54.37 6 5 34 1 InChI=1S/C31H48O3/c1-19(21(3)26(33)34)8-9-20(2)22-12-14-29(7)24-11-10-23-27(4,5)25(32)13-15-30(23)18-31(24,30)17-16-28(22,29)6/h20-24H,1,8-18H2,2-7H3,(H,33,34)/t20?,21-,22-,23?,24?,28-,29?,30-,31+/m1/s1 HTNUCKDQVIZWMJ-UMUCOWQQSA-N C=C([C@H](C(=O)O)C)CCC([C@H]1CCC2([C@]1(C)CC[C@@]13C2CCC2[C@]3(C1)CCC(=O)C2(C)C)C)C NPC132658 n.a. 2-methyl-6-methylideneoct-7-en-2-ol 10975 UNPD70744 32500 C10H18O 154.1357652 1.3832 2.45 3.062 1 1 20.23 5 0 11 0 InChI=1S/C10H18O/c1-5-9(2)7-6-8-10(3,4)11/h5,11H,1-2,6-8H2,3-4H3 DUNCVNHORHNONW-UHFFFAOYSA-N C=CC(=C)CCCC(O)(C)C NPC132665 n.a. 3-[(E)-but-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-ol 15715946 C13H22O 194.1670653 1.1276 2.78 3.396 1 1 20.23 2 1 14 0 InChI=1S/C13H22O/c1-5-6-7-11-10(2)12(14)8-9-13(11,3)4/h6-7,12,14H,5,8-9H2,1-4H3/b7-6+ SPJJJLMGNIWHRG-VOTSOKGWSA-N CC/C=C/C1=C(C)C(O)CCC1(C)C NPC132670 n.a. methyl 1-[(1S)-1,2-dihydroxyethyl]-9H-pyrido[3,4-b]indole-3-carboxylate 11231491 UNPD166166 C15H14N2O4 286.0953569 -1.3686 2.45 1.539 6 3 95.44 4 3 21 0 InChI=1S/C15H14N2O4/c1-21-15(20)11-6-9-8-4-2-3-5-10(8)16-13(9)14(17-11)12(19)7-18/h2-6,12,16,18-19H,7H2,1H3/t12-/m1/s1 WKUVQUIYZHZZFT-GFCCVEGCSA-N OC[C@H](c1nc(cc2c1[nH]c1c2cccc1)C(=O)OC)O NPC132686 n.a. (3S,4aR,6aS,6bS,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-3-ol 11876210 ZINC000004082224 C30H50O 426.3861662 3.0093 4.65 10.801 1 1 20.23 0 5 31 1 InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1 MCSMMGJCXCBSKD-XCHVDQMNSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C NPC132694 n.a. MOL006022 C34H56O6 560.4076895 -0.3193 4.54 10.29 6 4 99.38 7 5 40 1 InChI=1S/C34H56O6/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(39-32-30(37)28(35)29(36)31(38)40-32)14-16-33(22,5)27(24)15-17-34(25,26)6/h8-9,11,19-23,25-32,35-38H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26-,27-,28+,29-,30+,31-,32+,33-,34-/m0/s1 PDDGXFLLKOJKQB-ZASMGKNMSA-N CC[C@H](C(C)C)/C=C/[C@@H]([C@@H]1CC[C@@H]2[C@@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CC[C@H](C2)O[C@@H]1O[C@H](O)[C@H]([C@H]([C@H]1O)O)O)C NPC132731 n.a. 10253011 UNPD42067 C27H42O5 446.3032244 -0.4289 3.88 4.013 5 2 75.99 0 6 32 0 InChI=1S/C27H42O5/c1-14-7-8-27(31-13-14)15(2)24-22(32-27)10-19-17-6-5-16-9-20(28)21(29)12-25(16,3)18(17)11-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21-,22+,24+,25+,26-,27-/m1/s1 PBLXVDNSLUFVHF-GENYONHHSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2=O)(C)C[C@H]([C@@H](C3)O)O)C NPC132736 n.a. 71664786 UNPD229732 C31H36O8 536.2410181 1.3929 3.99 1.757 7 1 112.27 5 6 39 0 InChI=1S/C31H36O8/c1-7-17(2)25(34)38-24-21-22-27(3,16-37-21)11-9-20(33)29(22,5)23-26(35)39-31(30(23,24)6)12-8-19(28(31,4)15-32)18-10-13-36-14-18/h7-15,19,21-24,26,35H,16H2,1-6H3/b17-7+/t19-,21+,22-,23-,24+,26-,27-,28-,29-,30-,31+/m0/s1 MJWFUUHPIKTGPJ-BJFAXDSUSA-N C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@H]2[C@]1(C)[C@]1(C=C[C@H]([C@]1(C)C=O)c1ccoc1)O[C@@H]2O)(C)C(=O)C=C3)C)\C NPC132747 n.a. (7S)-3'-[(1R)-1-hydroxyethyl]spiro[5,6-dihydrocyclopenta[c]pyridine-7,5'-furan]-2'-one 45101897 UNPD57486 C13H13NO3 231.0895433 -0.2452 2.45 1.271 4 1 59.42 1 3 17 0 InChI=1S/C13H13NO3/c1-8(15)10-6-13(17-12(10)16)4-2-9-3-5-14-7-11(9)13/h3,5-8,15H,2,4H2,1H3/t8-,13+/m1/s1 WMPIWXGTGMOEMD-OQPBUACISA-N C[C@H](C1=C[C@@]2(OC1=O)CCc1c2cncc1)O NPC132760 n.a. 46173859 ZINC000238808913 33106 C44H70O16 854.4663862 -4.026 4.54 1.845 16 8 235.68 6 9 60 2 InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/m1/s1 FHKHGNFKBPFJCB-LYLKFOBISA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@@H](C[C@@H](C3)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C NPC132767 n.a. 86278367 C48H70O20 966.4460446 -2.8173 4.54 2.315 20 9 314.96 8 9 68 2 InChI=1S/C48H70O20/c1-18-25(50)26(51)31(56)39(62-18)67-35-30(55)28(53)33(38(59)60)66-41(35)68-34-29(54)27(52)32(37(57)58)65-40(34)63-23-10-11-46(6)22(43(23,2)3)9-12-48(8)36(46)21(49)15-19-20-16-44(4)17-24(64-42(44)61)45(20,5)13-14-47(19,48)7/h15,18,20,22-36,39-41,50-56H,9-14,16-17H2,1-8H3,(H,57,58)(H,59,60)/t18-,20-,22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,32-,33-,34+,35+,36+,39-,40+,41-,44+,45+,46-,47+,48+/m0/s1 SSBMWWLCFVHYNK-XAAGFIOPSA-N OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@]3(C)C[C@H]2OC3=O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC132769 n.a. UNPD64331 C20H34O2 306.2558803 1.3851 3.44 4.826 2 2 40.46 4 2 22 0 InChI=1S/C20H34O2/c1-6-15(2)10-13-20(22)16(3)8-9-17-18(4,14-21)11-7-12-19(17,20)5/h6,10,16-17,21-22H,1,7-9,11-14H2,2-5H3/b15-10+/t16-,17-,18-,19-,20+/m1/s1 BORUTNVEHDYDPQ-XRRSCZSISA-N C=C/C(=C/C[C@]1(O)[C@H](C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)CO)/C NPC132778 n.a. UNPD131319 C6H11NO3S 177.0459642 -1.3217 1.57 -1.489 4 2 89.1 4 0 11 0 InChI=1S/C6H11NO3S/c1-11(10)5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+/t11-/m0/s1 LBGAGBWSXXFWGZ-DGXRNCNBSA-N C[S@](=O)/C=C/C(=NCCO)O NPC132784 n.a. UNPD145577 C21H24O7 388.1522031 -1.9862 3 2.346 3 3 105.45 7 3 28 0 InChI=1S/C21H24O7/c1-12(22)27-11-16-15(7-13-3-5-18(24)20(8-13)26-2)10-28-21(16)14-4-6-17(23)19(25)9-14/h3-6,8-9,15-16,21,23-25H,7,10-11H2,1-2H3/t15-,16-,21+/m0/s1 HTVQTABGEGXRHO-CKJXQJPGSA-N COc1cc(ccc1O)C[C@H]1CO[C@@H]([C@H]1COC(=O)C)c1ccc(c(c1)O)O NPC132787 n.a. 9942086 20053 C45H73NO16 883.4929353 -4.7299 4.54 2.366 17 10 258.71 8 9 62 2 InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 QCTMYNGDIBTNSK-JFUFHHEJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC13279 n.a. UNPD170886 C17H26O12 422.1424263 -4.0788 2.01 -2.091 12 7 195.6 5 3 29 2 InChI=1S/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1 VFYACENSDOLJGQ-PGGOCHSHSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@](C)(O)[C@@H](C3)O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC132790 n.a. 3084329 ZINC000008829472 NPC132790 C19H24O7 364.1522031 -0.725 2.78 -0.457 7 3 113.29 1 4 26 0 InChI=1S/C19H24O7/c1-7(2)13-11-8(5-10(21)25-13)19(4)15-14(12(11)22)26-17(24)18(15,3)6-9(20)16(19)23/h5,7,9,12,14-16,20,22-23H,6H2,1-4H3/t9-,12-,14-,15+,16-,18+,19-/m1/s1 AEGWYWSJGKOLGB-ZLNDBNLZSA-N O=c1oc(C(C)C)c2c(c1)[C@@]1(C)[C@H](O)[C@H](O)C[C@]3([C@@H]1[C@@H]([C@@H]2O)OC3=O)C NPC132795 n.a. 5321659 20740 C26H38O9 494.2515828 0.1546 3.33 0.453 9 3 139.59 6 3 35 0 InChI=1S/C26H38O9/c1-12-17-10-26(32)11-19(34-15(4)28)13(2)21(24(26,6)7)22(35-16(5)29)23(31)25(17,8)20(30)9-18(12)33-14(3)27/h17-20,22-23,30-32H,1,9-11H2,2-8H3/t17-,18+,19+,20+,22-,23+,25+,26+/m1/s1 DCJIAHGHYNSCLY-IKUFABFJSA-N CC(=O)O[C@H]1C[C@H](O)[C@@]2([C@@H](C1=C)C[C@]1(O)C[C@@H](C(=C([C@H]([C@@H]2O)OC(=O)C)C1(C)C)C)OC(=O)C)C NPC132797 n.a. (2R,3R,4S,5S,6R)-2-[[(1R,2S,2'S,4aR,4bR,6aS,7R,8S,10aR,10bR,12aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2'-[(2S)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 102004530 ZINC000252489585 C48H82O20 978.539945 -6.5651 4.54 2.245 20 13 327.6 12 8 68 3 InChI=1S/C48H82O20/c1-22(16-49)24-8-13-48(21-62-24)15-14-46(4)23(40(48)61)6-7-29-44(2)11-10-30(45(3,28(44)9-12-47(29,46)5)20-63-41-37(59)34(56)31(53)25(17-50)64-41)67-43-39(36(58)33(55)27(19-52)66-43)68-42-38(60)35(57)32(54)26(18-51)65-42/h22-43,49-61H,6-21H2,1-5H3/t22-,23+,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47+,48+/m0/s1 JUKFJOYCFLIWIA-MDQYKXRHSA-N OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](CC[C@]3([C@H]2CC[C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@]2([C@@H]3O)CC[C@H](OC2)[C@H](CO)C)C)C)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC132807 n.a. (4E)-5,9-dimethyl-2-prop-1-en-2-yldeca-4,8-dien-1-ol 5352145 C15H26O 222.1983655 3.2499 3 4.02 1 1 20.23 7 0 16 0 InChI=1S/C15H26O/c1-12(2)7-6-8-14(5)9-10-15(11-16)13(3)4/h7,9,15-16H,3,6,8,10-11H2,1-2,4-5H3/b14-9+ JTSPVWIYQLSMER-NTEUORMPSA-N OCC(C(=C)C)C/C=C(/CCC=C(C)C)\C NPC132822 n.a. (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one 46849692 UNPD147441 C53H88O22 1076.576724 -4.4145 4.87 2.074 22 13 353.9 15 8 75 3 InChI=1S/C53H88O22/c1-23(2)10-9-14-53(67,22-69-45-40(64)38(62)35(59)28(19-54)71-45)25-11-16-52(8)33(25)26(56)18-31-50(6)15-13-32(49(4,5)30(50)12-17-51(31,52)7)73-48-44(75-46-41(65)37(61)34(58)24(3)70-46)43(27(57)21-68-48)74-47-42(66)39(63)36(60)29(20-55)72-47/h10,24-25,27-48,54-55,57-67H,9,11-22H2,1-8H3/t24-,25-,27-,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43-,44+,45+,46-,47-,48-,50-,51+,52+,53+/m0/s1 UCNLOHGFINIBHN-VFLQDQJJSA-N OC[C@H]1O[C@@H](OC[C@@]([C@H]2CC[C@@]3([C@@H]2C(=O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)(CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC132834 n.a. 54607490 2675 C32H42O16 682.2472853 -2.5745 3.22 -0.588 16 6 245.04 8 6 48 2 InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12?,13-,15?,16+,19?,20?,21?,22+,23+,24+,25+,26-,28?,30-,31+,32-/m0/s1 AKSGLPBROCFVSE-RTWVGNKJSA-N OCC1OC(OC2=C[C@@]3(C)[C@H](C(C2=O)C)C[C@@H]2[C@@]45[C@@H]3[C@@H](O)[C@H](O)[C@]([C@@H]5[C@H](C(=O)O2)OC(=O)C=C(C)C)(OC4)C(=O)OC)C(C(C1O)O)O NPC132839 n.a. 102239831 UNPD141122 C22H36O3 348.266445 0.5398 3.55 6.21 3 1 46.53 3 4 25 1 InChI=1S/C22H36O3/c1-15(23)25-14-19(2)9-5-10-20(3)17(19)8-11-22-12-16(6-7-18(20)22)21(4,24)13-22/h16-18,24H,5-14H2,1-4H3/t16-,17-,18+,19+,20-,21-,22+/m1/s1 AELNFENJKQXLPW-KYMPNAOUSA-N CC(=O)OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(C)O)C NPC132840 n.a. (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione 22296022 UNPD173298 C19H28O3 304.2038448 -0.1787 3.22 2.017 3 1 54.37 0 4 22 0 InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-16,21H,3-10H2,1-2H3/t12-,13-,14-,15+,16-,18+,19-/m0/s1 BZUNXTCIQIZKKN-NPFZYRJPSA-N O=C1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C NPC132857 n.a. UNPD75400 C45H54N8O10 866.3962899 -4.2435 4.43 3.53 17 4 238.43 7 6 63 1 InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31+,32-,33+,34+,36-,37+/m0/s1 YGXCETJZBDTKRY-ITDJUSPCSA-N CC[C@H]1N=C(O)[C@@H](N=C(c2ncccc2O)O)[C@H](C)OC(=O)[C@H](N=C([C@@H]2N(C(=O)[C@H](N(C(=O)[C@H]3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)CCC(=O)C2)O)c1ccccc1 NPC13286 n.a. UNPD102961 C10H14O 150.1044651 1.6684 2.45 2.053 1 0 17.07 1 1 11 0 InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h6,8H,1,4-5H2,2-3H3/t8-/m1/s1 NETFCXRVZRPAMW-MRVPVSSYSA-N O=C1C=C(CC[C@H]1C)C(=C)C NPC132888 n.a. (3S,5S,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 10101203 16074 C35H52O14 696.3357063 -4.0771 3.77 0.205 14 7 221.9 7 7 49 2 InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19+,20-,21+,22?,23-,24-,26+,27-,28+,29-,30-,31+,32-,33+,34+,35+/m1/s1 KQBVSIZPUWODNU-IURDVJGVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@](C2)(O)CCC2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O NPC132889 n.a. 1-[(1R,4aS,4bR,6aS,7S,10aS,10bR,12S,12aR)-7-ethyl-1,12-dihydroxy-4b,7,10a,12a-tetramethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-2-yl]ethanone 42632548 UNPD86985 C26H42O3 402.3133952 0.4727 3.99 8.079 3 2 57.53 2 4 29 1 InChI=1S/C26H42O3/c1-7-23(3)12-8-13-24(4)18(23)11-14-25(5)19-10-9-17(16(2)27)22(29)26(19,6)21(28)15-20(24)25/h9,18-22,28-29H,7-8,10-15H2,1-6H3/t18-,19-,20+,21-,22-,23-,24-,25-,26+/m0/s1 UMVZFBCJEYISPX-XGLHVHMQSA-N CC[C@@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@@H]([C@]2([C@H]1CC=C([C@@H]2O)C(=O)C)C)O)C)C NPC132904 n.a. 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 12960461 UNPD29681 C33H40O21 772.2062083 -7.9256 2.78 -2.465 17 13 344.67 10 6 54 2 InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2/t15-,16-,17-,19-,20-,21+,23+,24+,25+,26-,27-,30-,31-,32+,33+/m1/s1 MBFNAZBJKVFNKZ-ULPOSSGFSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC132923 n.a. [(3S,6S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate 442993 C17H23NO4 305.1627082 -2.0949 2.78 2.508 5 2 70 5 3 22 0 InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14-,15?,16-/m0/s1 WTQYWNWRJNXDEG-ABSNHQIMSA-N OC[C@@H](c1ccccc1)C(=O)O[C@H]1CC2C[C@@H](C(C1)N2C)O NPC132929 n.a. [(1S,4S)-4-propan-2-ylcyclohex-2-en-1-yl]methanol 13747942 MOL010793 C10H18O 154.1357652 0.491 2.45 3.007 1 1 20.23 2 1 11 0 InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,8-11H,4,6-7H2,1-2H3/t9-,10+/m1/s1 JWRJGMUBDGIGRT-ZJUUUORDSA-N OC[C@H]1CC[C@H](C=C1)C(C)C NPC132933 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 53978589 UNPD220170 C16H20O9 356.1107322 -2.2952 2.23 -0.075 7 5 145.91 6 2 25 0 InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-16-15(22)14(21)13(20)11(7-17)24-16/h2-6,11,13-18,20-22H,7H2,1H3/t11-,13-,14+,15-,16+/m1/s1 JWRQVQWBNRGGPK-JZYAIQKZSA-N OC[C@H]1O[C@@H](OC(=O)C=Cc2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC132976 n.a. 15736564 C18H23NO7 365.1474521 -1.3596 2.56 -0.768 8 1 97.83 0 5 26 0 InChI=1S/C18H23NO7/c1-10-18(22)8-17(9-24-10)16(2,26-17)14(20)23-7-11-3-5-19-6-4-12(13(11)19)25-15(18)21/h3,10,12-13,22H,4-9H2,1-2H3/t10?,12-,13-,16?,17?,18?/m1/s1 MYOFCWPLRKBPJD-AQYQBICXSA-N CC1OCC23CC1(O)C(=O)O[C@@H]1CCN4[C@@H]1C(=CC4)COC(=O)C3(O2)C NPC132980 n.a. 2-(2,5-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxychromen-4-one 10948318 ZINC000014644389 C19H18O7 358.1052529 -1.1711 2.78 1.717 1 1 83.45 5 3 26 0 InChI=1S/C19H18O7/c1-22-10-5-6-14(23-2)11(7-10)15-8-12(20)17-13(21)9-16(24-3)18(25-4)19(17)26-15/h5-9,21H,1-4H3 ASXMBDKZHRLCAJ-UHFFFAOYSA-N COc1ccc(c(c1)c1cc(=O)c2c(o1)c(OC)c(cc2O)OC)OC NPC132982 n.a. 2-(2,3-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one 12135219 ZINC000014756807 C18H16O6 328.0946882 -1.1193 2.78 2.161 1 1 74.22 4 3 24 0 InChI=1S/C18H16O6/c1-21-10-7-12(19)17-13(20)9-15(24-16(17)8-10)11-5-4-6-14(22-2)18(11)23-3/h4-9,19H,1-3H3 UQCFFWBHEHCUQF-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc(cc2=O)c1cccc(c1OC)OC NPC133000 n.a. UNPD20253 C16H26O8 346.1627678 -0.8537 2.34 -0.669 8 5 136.68 8 1 24 0 InChI=1S/C16H26O8/c1-9(7-17)5-3-4-6-10(2)15(22)24-16-14(21)13(20)12(19)11(8-18)23-16/h3-5,10-14,16-21H,6-8H2,1-2H3/b4-3+,9-5+/t10-,11-,12-,13+,14-,16+/m1/s1 IKBSXSWJOQRTRW-RUMMPYIMSA-N OC/C(=C/C=C/C[C@H](C(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)/C NPC13301 n.a. (1R,2R,4R)-4-[(2S)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol 10889000 UNPD61956 C10H20O4 204.1361591 -1.1101 2.12 -0.156 4 4 80.92 2 1 14 0 InChI=1S/C10H20O4/c1-9(13)4-3-7(5-8(9)12)10(2,14)6-11/h7-8,11-14H,3-6H2,1-2H3/t7-,8-,9-,10-/m1/s1 QEFNQQRVZDFDIJ-ZYUZMQFOSA-N OC[C@]([C@@H]1CC[C@@]([C@@H](C1)O)(C)O)(O)C NPC133014 n.a. 11814223 ZINC000095918911 C33H42O12 630.2676268 -1.4902 3.77 2.969 12 3 175.12 10 5 45 1 InChI=1S/C33H42O12/c1-16-21(37)14-32(30(5,6)45-29(39)20-11-9-8-10-12-20)24(16)25(43-18(3)35)27(44-19(4)36)31(7)23(42-17(2)34)13-22(38)33(40)15-41-28(32)26(31)33/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1 BLGTYTHSUARYLI-KNIUGVHDSA-N CC(=O)O[C@H]1[C@H](OC(=O)C)[C@]2(C)[C@@H](OC(=O)C)C[C@@H]([C@@]3([C@H]2[C@@H]([C@]2(C1=C(C)[C@H](C2)O)C(OC(=O)c1ccccc1)(C)C)OC3)O)O NPC133017 n.a. (3aS,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one 636954 ZINC000032296455 C15H20O3 248.1412445 0.6368 2.78 0.861 3 1 46.53 0 3 18 0 InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-11,13,16H,2,4-7H2,1,3H3/t10-,11+,13-,15-/m0/s1 STUGAIDUQVESQE-WJNVRWDZSA-N CC1=C2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@]2([C@@H](CC1)O)C NPC13304 n.a. UNPD45568 C16H30O8 350.1940679 -2.4179 2.34 -0.783 8 6 139.84 5 2 24 1 InChI=1S/C16H30O8/c1-8-3-4-9(16(2,22)7-18)5-10(8)23-15-14(21)13(20)12(19)11(6-17)24-15/h8-15,17-22H,3-7H2,1-2H3/t8-,9-,10-,11-,12-,13+,14-,15-,16-/m1/s1 SNALOKSNSOHGKY-VQROGPIWSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H](CC[C@H]2C)[C@@](CO)(O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC133041 n.a. (3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 102234617 2068 C48H76O20 972.4929948 -4.1502 4.54 3.662 20 12 332.28 11 8 68 3 InChI=1S/C48H76O20/c1-43(2)13-15-48(42(62)68-40-37(59)34(56)31(53)25(66-40)20-63-38-35(57)32(54)29(51)23(18-49)64-38)16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(47(6,41(60)61)27(44)9-12-46(26,45)5)67-39-36(58)33(55)30(52)24(19-50)65-39/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39-,40-,44+,45+,46+,47+,48-/m0/s1 SDSUINASRZZKPO-BPQUTZAJSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@]34CC[C@@]5(C(=CC[C@H]6[C@@]5(C)CC[C@@H]5[C@]6(C)CC[C@@H]([C@]5(C)C(=O)O)O[C@@H]5O[C@H](CO)[C@H]([C@@H]([C@H]5O)O)O)[C@@H]4CC(CC3)(C)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC133044 n.a. (2-methylphenyl) acetate 10778 UNPD63918 C9H10O2 150.0680796 0.5608 2.23 2.896 1 0 26.3 2 1 11 0 InChI=1S/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3 AMZORBZSQRUXNC-UHFFFAOYSA-N CC(=O)Oc1ccccc1C NPC133048 n.a. 1-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]ethanone 15558363 UNPD93772 632 C29H48O 412.3705162 2.4794 4.54 12.323 1 0 17.07 1 5 30 1 InChI=1S/C29H48O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20-,21+,22+,23-,24-,26+,27+,28-,29-/m1/s1 DCBAVUVLEYSTPU-LMDOITEXSA-N CC(=O)[C@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C NPC133061 n.a. (3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone 11642656 ZINC000095918946 20944 C25H30O15 570.1584703 -6.5764 2.56 -2.733 11 12 278.29 6 4 40 2 InChI=1S/C25H30O15/c26-5-9-15(30)20(35)22(37)24(39-9)12-17(32)11(14(29)7-2-1-3-8(28)4-7)18(33)13(19(12)34)25-23(38)21(36)16(31)10(6-27)40-25/h1-4,9-10,15-16,20-28,30-38H,5-6H2/t9-,10-,15-,16-,20+,21+,22-,23-,24+,25+/m1/s1 ACDGKRITKJCDLI-QUVGRWIJSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c(c(c1O)C(=O)c1cccc(c1)O)O NPC133069 n.a. (6R,8R,9E)-8-methoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-5H-cyclodeca[b]furan-4-one 11747425 ZINC000036406631 C16H22O3 262.1568946 1.7811 2.89 2.283 2 0 39.44 1 2 19 0 InChI=1S/C16H22O3/c1-10-5-13(18-4)6-11(2)8-15-16(14(17)7-10)12(3)9-19-15/h6,9-10,13H,5,7-8H2,1-4H3/b11-6+/t10-,13-/m1/s1 JUFDIKOOORFASQ-WCXSNEHCSA-N CO[C@@H]1C[C@@H](C)CC(=O)c2c(C/C(=C/1)/C)occ2C NPC133077 n.a. MOL005837 C8H13NO2 155.0946287 -0.9304 2.01 -0.215 3 1 38.33 3 1 11 0 InChI=1S/C8H13NO2/c1-11-6-8(10)7-3-2-4-9-5-7/h3,9H,2,4-6H2,1H3 SLVMHTFGGNEAPV-UHFFFAOYSA-N COCC(=O)C1=CCCNC1 NPC13308 n.a. 3-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 5489389 C34H42O20 770.2269437 -6.9774 3 -1.932 15 11 313.44 9 6 54 2 InChI=1S/C34H42O20/c1-10-20(38)24(42)27(45)32(49-10)48-9-18-22(40)26(44)31(54-33-28(46)25(43)21(39)11(2)50-33)34(52-18)53-30-23(41)19-15(37)7-13(35)8-17(19)51-29(30)12-4-5-14(36)16(6-12)47-3/h4-8,10-11,18,20-22,24-28,31-40,42-46H,9H2,1-3H3/t10-,11-,18+,20-,21-,22+,24+,25+,26-,27+,28+,31+,32+,33-,34?/m0/s1 POMAQDQEVHXLGT-QQVXUORWSA-N COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1OC1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O NPC133082 n.a. (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoic acid 5319676 ZINC000002504953 31640 C10H10O3 178.0629942 0.303 2.23 1.998 2 2 57.53 2 1 13 0 InChI=1S/C10H10O3/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ NBGWMNZWLGXONC-HWKANZROSA-N OC(=O)/C=C/c1ccc(c(c1)C)O NPC13309 n.a. ZINC000095910052 C18H24O8 368.1471177 -2.9238 2.56 1.651 8 4 125.68 6 3 26 0 InChI=1S/C18H24O8/c1-9(24-18-16(22)15(21)14(20)13(8-19)26-18)6-7-12-10-4-2-3-5-11(10)17(23)25-12/h2-5,9,12-16,18-22H,6-8H2,1H3/t9-,12+,13+,14+,15-,16+,18+/m0/s1 JXLOFNHWMAAUEM-UBMMXFHCSA-N OC[C@H]1O[C@@H](O[C@H](CC[C@H]2OC(=O)c3c2cccc3)C)[C@@H]([C@H]([C@@H]1O)O)O NPC133090 n.a. UNPD96258 C15H8N2O3 264.0534921 -0.1903 2.56 2.715 3 1 72.31 0 4 20 0 InChI=1S/C15H8N2O3/c18-11-7-12-9(5-6-13(19)20-12)15-14(11)8-3-1-2-4-10(8)16-17-15/h1-7,18H WNQBVKOXDIYRFH-UHFFFAOYSA-N O=c1ccc2c(o1)cc(c1c2nnc2c1cccc2)O NPC133097 n.a. (2E)-1-ethenoxy-3,7-dimethylocta-2,6-diene 5365842 34773 C12H20O 180.1514153 2.8324 2.67 3.847 1 0 9.23 6 0 13 0 InChI=1S/C12H20O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h5,7,9H,1,6,8,10H2,2-4H3/b12-9+ YBKJFYRRNMFOPP-FMIVXFBMSA-N C=COC/C=C(/CCC=C(C)C)\C NPC133115 n.a. (5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione 14353979 UNPD18712 C28H46O4 446.33961 0.2774 4.1 5.847 4 2 74.6 5 4 32 1 InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 SVBMASFUJDIDJC-XFJIFGBKSA-N O=C1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)C)C NPC133120 n.a. MOL010491 C30H24O12 576.1267762 -4.8047 3.44 0.605 2 9 209.76 2 7 42 1 InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27+,29-,30-/m1/s1 NSEWTSAADLNHNH-OBEFGQGQSA-N Oc1cc(O)c2c(c1)O[C@]1([C@@H]([C@@H]2c2c(O1)cc(c1c2O[C@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC133123 n.a. 4-[[(3R,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenol 100916214 C20H20O7 372.120903 -1.7843 2.89 2.134 2 1 75.61 4 5 27 0 InChI=1S/C20H20O7/c1-22-17-7-12(3-4-15(17)21)27-20-14-9-23-19(13(14)8-24-20)11-2-5-16-18(6-11)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m1/s1 OJVGWDJIYBTWDS-NSMLZSOPSA-N COc1cc(ccc1O)O[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2c1ccc2c(c1)OCO2 NPC133130 n.a. UNPD197688 C30H50O3 458.3759955 1.5675 4.43 8.357 3 3 60.69 2 5 33 1 InChI=1S/C30H50O3/c1-18(17-31)19-10-12-27(4)14-15-28(5)20(25(19)27)8-9-22-29(28,6)13-11-21-26(2,3)23(32)16-24(33)30(21,22)7/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1 GVYIGTMZMGNPPT-AXLUDCLJSA-N OCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)[C@H](O)C[C@@H](C1(C)C)O)C NPC133149 n.a. (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid 101211344 UNPD64927 9072 C39H54O7 634.3869541 0.4404 4.98 9.716 6 4 124.29 6 6 46 1 InChI=1S/C39H54O7/c1-23-15-18-39(34(44)45)20-19-37(5)27(32(39)24(23)2)12-13-30-35(3)21-28(41)33(43)36(4,29(35)16-17-38(30,37)6)22-46-31(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,23-24,28-30,32-33,40-41,43H,13,15-22H2,1-6H3,(H,44,45)/b14-9-/t23-,24+,28-,29-,30-,32+,33+,35+,36-,37-,38-,39+/m1/s1 ADBNLBJPUAZWEK-HWRJJQNZSA-N O=C(/C=C\c1ccc(cc1)O)OC[C@@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C NPC13315 n.a. MOL007583 C15H24O 220.1827154 1.6577 3 4.223 1 1 20.23 4 1 16 0 InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,13-14,16H,4,7-10H2,1-3H3/b11-5-/t13-,14-,15-/m1/s1 JGINTSAQGRHGMG-DCDVMTSPSA-N OC/C(=C\CC[C@]1(C)[C@@H]2CC=C([C@H]1C2)C)/C NPC133163 n.a. [(3R)-octan-3-yl] acetate 11593514 C10H20O2 172.1463299 -1.469 2.34 3.547 2 0 26.3 7 0 12 0 InChI=1S/C10H20O2/c1-4-6-7-8-10(5-2)12-9(3)11/h10H,4-8H2,1-3H3/t10-/m1/s1 STZUZYMKSMSTOU-SNVBAGLBSA-N CCCCC[C@H](OC(=O)C)CC NPC133165 n.a. 1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol 44229189 30796 C17H19NO3 286.1443185 -2.1371 2.89 2.348 0 3 66.3 3 3 21 0 InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1 LVVKXRQZSRUVPY-UHFFFAOYSA-O COc1cc2CC[NH2+]C(c2cc1O)Cc1ccc(cc1)O NPC133166 n.a. UNPD179622 C31H50O5 502.3658247 0.8979 4.32 6.874 5 4 97.99 1 5 36 1 InChI=1S/C31H50O5/c1-17-11-12-31(25(35)36)14-13-27(5)19(23(31)18(17)2)9-10-21-28(27,6)16-22(33)30(8)26(3,4)24(34)20(32)15-29(21,30)7/h9,17-18,20-24,32-34H,10-16H2,1-8H3,(H,35,36)/t17-,18+,20-,21+,22-,23+,24+,27-,28-,29-,30+,31+/m1/s1 IALIXKZHWNJJRJ-HGPHWDLLSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)C[C@H]([C@@]1([C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C)O)C(=O)O NPC133171 n.a. 2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one 73554048 ZINC000070454679 C30H34O6 490.2355388 2.5533 4.1 5.519 1 4 107.22 8 3 36 1 InChI=1S/C30H34O6/c1-17(2)7-6-8-19(5)10-12-21-24(32)14-13-22(28(21)34)30-23(11-9-18(3)4)29(35)27-25(33)15-20(31)16-26(27)36-30/h7,9-10,13-16,31-34H,6,8,11-12H2,1-5H3/b19-10+ GLWAWFMOTOFEGT-VXLYETTFSA-N C/C(=C\Cc1c(O)ccc(c1O)c1oc2cc(O)cc(c2c(=O)c1CC=C(C)C)O)/CCC=C(C)C NPC133173 n.a. (Z)-1-(6-hydroxy-2,3,4-trimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one 86820664 MOL000495 C19H20O6 344.1259884 -0.5702 2.89 2.914 1 1 74.22 7 2 25 0 InChI=1S/C19H20O6/c1-22-13-8-5-12(6-9-13)7-10-14(20)17-15(21)11-16(23-2)18(24-3)19(17)25-4/h5-11,21H,1-4H3/b10-7- FRISOFZUHCOQEC-YFHOEESVSA-N COc1ccc(cc1)/C=C\C(=O)c1c(O)cc(c(c1OC)OC)OC NPC13318 n.a. [(1S,4aS,7R,7aS)-7-(acetyloxymethyl)-7-hydroxy-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate 101316455 UNPD159374 C32H42O14 650.257456 -2.3237 3.44 2.236 13 5 207.74 15 4 46 2 InChI=1S/C32H42O14/c1-17(2)12-25(36)46-30-26-22(10-11-32(26,40)16-44-18(3)33)20(13-42-30)14-43-31-29(39)28(38)27(37)23(45-31)15-41-24(35)9-6-19-4-7-21(34)8-5-19/h4-9,13,17,22-23,26-31,34,37-40H,10-12,14-16H2,1-3H3/b9-6+/t22-,23-,26-,27-,28+,29-,30+,31-,32+/m1/s1 USYGRXORRSAVFG-LZBMLJISSA-N O=C(/C=C/c1ccc(cc1)O)OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@H]3[C@@H]2CC[C@]3(O)COC(=O)C)OC(=O)CC(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC133205 n.a. isothiocyanatocyclohexane 14289 38689 C7H11NS 141.0612204 -1.3382 2.01 3.346 1 0 44.45 1 1 9 0 InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2 MZSJGCPBOVTKHR-UHFFFAOYSA-N S=C=NC1CCCCC1 NPC133213 n.a. (3aS,6R,6aS,10aS)-6,9-dimethyl-3-methylidene-4,5,6,6a,7,8-hexahydro-3aH-benzo[h][1]benzofuran-2-one 636625 UNPD185581 C15H20O2 232.1463299 1.6723 2.89 2.988 2 0 26.3 0 3 17 0 InChI=1S/C15H20O2/c1-9-4-6-12-10(2)5-7-13-11(3)14(16)17-15(12,13)8-9/h8,10,12-13H,3-7H2,1-2H3/t10-,12+,13+,15-/m1/s1 FRCNDCUEKFCJQI-GVUJHPQVSA-N CC1=C[C@]23[C@@H](CC1)[C@H](C)CC[C@H]3C(=C)C(=O)O2 NPC133217 n.a. 11146922 UNPD125360 C38H45NO12 707.2941759 -0.7351 4.21 6.701 13 2 172.99 12 6 51 3 InChI=1S/C38H45NO12/c1-20(40)46-26-18-25-35(3,4)30(42)28(47-21(2)41)31(49-33(44)23-16-12-9-13-17-23)36(25,5)29-27(48-32(43)22-14-10-8-11-15-22)24(19-39-7)37(6)34(45)50-38(26,29)51-37/h8-17,24-31,39,42H,18-19H2,1-7H3/t24-,25-,26+,27+,28-,29+,30+,31-,36-,37+,38-/m0/s1 HBQNTFBQEGIAOY-CWUCWMPNSA-N CNC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H]2[C@@]3(O[C@@]1(C)C(=O)O3)[C@H](OC(=O)C)C[C@@H]1[C@]2(C)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)C)[C@H](C1(C)C)O NPC133221 n.a. (2R,3R,4S,5S,6R)-2-[[(1S,2R,3R,7S,8R)-1,7-dihydroxy-3-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 21576629 UNPD52785 C14H25NO9 351.1529314 -4.0917 1.9 -3.758 10 7 163.31 4 3 24 1 InChI=1S/C14H25NO9/c16-3-5-13(10(20)8-6(18)1-2-15(5)8)24-14-12(22)11(21)9(19)7(4-17)23-14/h5-14,16-22H,1-4H2/t5-,6+,7-,8-,9-,10+,11+,12-,13-,14+/m1/s1 OJXPOESQKZPFOR-NCLRVDEFSA-N OC[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]2N1CC[C@@H]2O)O NPC133225 n.a. 2-[[5-[(R)-hydroxy(phenyl)methyl]pyridine-2-carbonyl]amino]acetic acid 10708329 UNPD37473 C15H14N2O4 286.0953569 -1.5871 2.45 2.122 6 3 99.52 6 2 21 0 InChI=1S/C15H14N2O4/c18-13(19)9-17-15(21)12-7-6-11(8-16-12)14(20)10-4-2-1-3-5-10/h1-8,14,20H,9H2,(H,17,21)(H,18,19)/t14-/m1/s1 FXLBJCPJRLNNME-CQSZACIVSA-N OC(=O)CNC(=O)c1ccc(cn1)[C@@H](c1ccccc1)O NPC133230 n.a. 6100671 ZINC000000898188 C20H26N2O2 326.1994281 -2.0681 3.22 2.61 4 2 46.94 1 4 24 0 InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 CJDRUOGAGYHKKD-RQBLFBSQSA-N CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1[C@H]2[C@@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1 NPC133233 n.a. 3-(2,3-dihydroxypropoxy)propane-1,2-diol 42953 C6H14O5 166.0841235 -2.0497 1.57 -2.742 5 4 90.15 6 0 11 0 InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2 GPLRAVKSCUXZTP-UHFFFAOYSA-N OCC(COCC(CO)O)O NPC133237 n.a. [(E)-7-phenylhept-2-en-4,6-diynyl] acetate 23274467 UNPD146358 C15H12O2 224.0837296 1.579 2.89 5.538 2 0 26.3 3 1 17 1 InChI=1S/C15H12O2/c1-14(16)17-13-9-4-2-3-6-10-15-11-7-5-8-12-15/h4-5,7-9,11-12H,13H2,1H3/b9-4+ JEAKICNMCJBNSA-RUDMXATFSA-N CC(=O)OC/C=C/C#CC#Cc1ccccc1 NPC133252 n.a. UNPD106727 C48H82O18 946.5501158 -2.7058 4.76 4.21 18 12 298.14 13 7 66 3 InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 RLDVZILFNVRJTL-SEHYRGLNSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC133255 n.a. UNPD187610 C58H84O26 1196.525083 -6.8276 4.98 -0.22 23 8 359.34 21 8 84 3 InChI=1S/C58H84O26/c1-13-38(62)82-57-28(8)77-43(21-58(57,10)70)81-36-18-40(73-24(4)49(36)66)80-35-19-42(74-25(5)48(35)65)84-56-32(55(72-12)52(69)47(64)23(3)59)15-30-14-31-16-34(22(2)46(63)44(31)50(67)45(30)51(56)68)79-41-20-37(78-29(9)60)54(27(7)76-41)83-39-17-33(61)53(71-11)26(6)75-39/h14,16,23-28,32-33,35-37,39-43,47-49,53-57,59,61,63-67,70H,13,15,17-21H2,1-12H3/t23-,24+,25-,26-,27+,28+,32-,33+,35+,36+,37-,39-,40+,41+,42-,43-,47+,48-,49-,53+,54+,55+,56-,57+,58-/m0/s1 VTQOMMYPKOPITN-JSYOBCOMSA-N CO[C@H]([C@@H]1Cc2cc3cc(O[C@@H]4C[C@H](OC(=O)C)[C@@H]([C@H](O4)C)O[C@H]4C[C@@H](O)[C@@H]([C@@H](O4)C)OC)c(c(c3c(c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@@H]2C[C@@H](O[C@@H]3O[C@H](C)[C@H]([C@@](C3)(C)O)OC(=O)CC)[C@H]([C@H](O2)C)O)[C@H]([C@@H](O1)C)O)O)O)C)C(=O)[C@@H]([C@@H](O)C)O NPC133258 n.a. (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 21669941 UNPD156611 C80H120O39 1704.740674 -9.4238 5.97 -0.137 38 20 603.49 25 13 119 3 InChI=1S/C80H120O39/c1-32-46(87)50(91)54(95)66(107-32)116-61-59(113-45(86)17-12-35-10-13-36(104-9)14-11-35)34(3)109-70(62(61)117-69-57(98)60(115-71-63(99)80(103,30-84)31-106-71)58(33(2)108-69)114-65-53(94)49(90)42(28-105-65)112-67-55(96)51(92)47(88)40(26-81)110-67)119-73(102)78-21-20-74(4,5)24-38(78)37-15-16-43-75(6)25-39(85)64(118-68-56(97)52(93)48(89)41(27-82)111-68)77(8,72(100)101)44(75)18-19-76(43,7)79(37,29-83)23-22-78/h10-15,17,32-34,38-44,46-71,81-85,87-99,103H,16,18-31H2,1-9H3,(H,100,101)/b17-12+/t32-,33-,34+,38-,39-,40+,41+,42+,43+,44+,46-,47-,48+,49-,50+,51-,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,75+,76+,77-,78-,79-,80+/m0/s1 RQKQAXWOMIQHQI-FLQRPQLASA-N COc1ccc(cc1)/C=C/C(=O)O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)CO)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H]([C@@]1(C)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)(C)C NPC13326 n.a. (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid 102595428 UNPD79510 C34H50N4O8 642.3628646 -1.1709 3.88 1.847 12 6 204.62 13 5 46 3 InChI=1S/C34H50N4O8/c1-32-14-11-22(46-29(41)10-8-27(39)38-26(30(42)43)4-3-17-37-31(35)36)18-21(32)6-7-25-24(32)12-15-33(2)23(13-16-34(25,33)44)20-5-9-28(40)45-19-20/h5,9,19,21-26,44H,3-4,6-8,10-18H2,1-2H3,(H,38,39)(H,42,43)(H4,35,36,37)/t21-,22+,23-,24+,25-,26+,32+,33-,34+/m1/s1 VSYAVGJIENUTGR-LKWJOGBFSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C)O NPC13327 n.a. 1-hydroxy-6-methoxy-9H-carbazole-3-carbaldehyde 10657725 ZINC000013482894 C14H11NO3 241.0738932 -1.1249 2.56 2.329 2 2 62.32 2 3 18 0 InChI=1S/C14H11NO3/c1-18-9-2-3-12-10(6-9)11-4-8(7-16)5-13(17)14(11)15-12/h2-7,15,17H,1H3 AMRVXYRVPBLMCN-UHFFFAOYSA-N COc1ccc2c(c1)c1cc(C=O)cc(c1[nH]2)O NPC133272 n.a. (2S,4aR,4bS,10aR)-2-ethenyl-2,4a,8,8-tetramethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthrene 12314971 UNPD116657 32584 C20H32 272.250401 2.5397 3.66 8.612 0 0 0 1 3 20 1 InChI=1S/C20H32/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17-,19+,20-/m1/s1 BAIWMJSLFJWAQP-WSTLGDPDSA-N C=C[C@@]1(C)CC[C@@]2([C@@H](C1)CC=C1[C@H]2CCCC1(C)C)C NPC133289 n.a. UNPD74040 C31H50O5 502.3658247 0.3225 4.32 8.349 5 2 83.83 7 4 36 1 InChI=1S/C31H50O5/c1-8-20(33)15-27(35)36-26-17-25-29(5)13-10-12-28(4,9-2)23(29)11-14-30(25,6)24-16-22(34)21(19(3)32)18-31(24,26)7/h18,20,22-26,33-34H,8-17H2,1-7H3/t20-,22+,23-,24-,25+,26-,28-,29-,30-,31+/m0/s1 BDEUTUVWHAOBSE-WFELXYPGSA-N CC[C@@H](CC(=O)O[C@H]1C[C@H]2[C@@]([C@H]3[C@@]1(C)C=C(C(=O)C)[C@@H](C3)O)(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)CC)O NPC133300 n.a. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 5459939 UNPD86045 C21H20O12 464.0954761 -4.552 2.45 -1.038 6 8 206.6 4 4 33 1 InChI=1S/C21H20O12/c22-6-14-16(27)18(29)19(30)21(32-14)33-20-11(26)5-13-15(17(20)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,16,18-19,21-24,26-30H,6H2/t14-,16-,18+,19-,21+/m1/s1 WJJFWGUVMIUWGG-QOUKUZOOSA-N OC[C@H]1O[C@@H](Oc2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC133340 n.a. (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol 84571 UNPD137104 C12H22O11 342.1162115 -4.2603 1.57 -3.663 11 8 189.53 4 2 23 2 InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 GUBGYTABKSRVRQ-XLOQQCSPSA-N OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O NPC133347 n.a. ZINC000100059687 C16H18O8 338.1001675 -1.7359 2.34 -0.131 7 5 144.52 5 2 24 0 InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-14-11(18)7-16(23,15(21)22)8-12(14)19/h1-6,11-12,14,17-19,23H,7-8H2,(H,21,22)/b6-3+/t11-,12-,14-,16+/m1/s1 XWRHBGVVCOSNKO-OTCYKTEZSA-N O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1O)(O)C(=O)O)/C=C/c1ccc(cc1)O NPC133358 n.a. UNPD83056 C22H24O11 464.1318616 -3.6131 2.67 -0.655 6 6 175.37 5 4 33 1 InChI=1S/C22H24O11/c1-30-9-5-11(25)17-12(26)7-15(31-14(17)6-9)18-10(24)3-2-4-13(18)32-22-21(29)20(28)19(27)16(8-23)33-22/h2-6,15-16,19-25,27-29H,7-8H2,1H3/t15-,16-,19+,20-,21+,22+/m0/s1 KOBUGDLTCAJTND-CPCIYWDDSA-N OC[C@@H]1O[C@@H](Oc2cccc(c2[C@@H]2CC(=O)c3c(O2)cc(cc3O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC133360 n.a. 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 5319025 ZINC000085511101 31443 C24H26O14 538.1322555 -4.5872 2.56 -1.152 7 7 214.06 7 4 38 1 InChI=1S/C24H26O14/c1-33-10-6-8(4-5-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3/t11-,13-,16+,17-,24+/m1/s1 PRBUAZIWXABBBW-BFECWXROSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3OC)O)OC)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC133365 n.a. (1S,3S)-3-methyl-1-(1-oxo-3,4-dihydroisochromen-5-yl)-3,4,5,8-tetrahydro-1H-pyrano[3,4-c]pyran-6-one 46209850 UNPD7900 C18H18O5 314.1154237 0.0668 2.89 1.698 5 0 61.83 1 4 23 0 InChI=1S/C18H18O5/c1-10-7-11-8-16(19)22-9-15(11)17(23-10)13-3-2-4-14-12(13)5-6-21-18(14)20/h2-4,10,17H,5-9H2,1H3/t10-,17-/m0/s1 QOJREGNIFUJIKR-BTDLBPIBSA-N C[C@H]1CC2=C([C@@H](O1)c1cccc3c1CCOC3=O)COC(=O)C2 NPC133383 n.a. (1R,5S)-1-propan-2-ylbicyclo[3.1.0]hexan-4-one 11217292 UNPD27978 C9H14O 138.1044651 0.213 2.34 1.926 1 0 17.07 1 2 10 0 InChI=1S/C9H14O/c1-6(2)9-4-3-8(10)7(9)5-9/h6-7H,3-5H2,1-2H3/t7-,9-/m1/s1 MDDYCNAAAZKNAJ-VXNVDRBHSA-N O=C1CC[C@]2([C@@H]1C2)C(C)C NPC133403 n.a. UNPD155127 C40H66O14 770.4452568 -3.6478 4.32 2.366 14 8 217.22 10 7 54 2 InChI=1S/C40H66O14/c1-18(17-50-36-34(47)33(46)31(44)27(16-41)52-36)9-12-40(49-6)19(2)29-26(54-40)15-25-23-8-7-21-13-22(42)14-28(39(21,5)24(23)10-11-38(25,29)4)53-37-35(48)32(45)30(43)20(3)51-37/h7,18-20,22-37,41-48H,8-17H2,1-6H3/t18-,19-,20+,22+,23+,24-,25-,26-,27+,28+,29-,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+/m0/s1 VMVVNMFBZCEQAV-SGJFDGIVSA-N OC[C@H]1O[C@@H](OC[C@H](CC[C@@]2(OC)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC=C4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O)O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC133404 n.a. UNPD196884 C30H48O6 504.3450893 -0.9875 4.1 5.903 6 5 118.22 2 5 36 1 InChI=1S/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22+,23-,25-,26-,27-,28+,29+,30+/m1/s1 BMPKVVLYKVNDQD-JOKWBPRCSA-N OC[C@@]1(C)[C@H](O)CC[C@]2([C@@]1(O)[C@@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C NPC133405 n.a. hexadecane-1,2-diol 98037 C16H34O2 258.2558803 -4.6521 3 6.438 2 2 40.46 14 0 18 2 InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16-18H,2-15H2,1H3 BTOOAFQCTJZDRC-UHFFFAOYSA-N CCCCCCCCCCCCCCC(CO)O NPC133414 n.a. 54607996 18516 C32H44N2O9 600.304681 -3.0593 3.77 2.537 11 4 150.51 8 7 43 1 InChI=1S/C32H44N2O9/c1-6-34-16-28(43-26(36)18-9-7-8-10-20(18)33-17(2)35)12-11-24(41-4)31-22-13-19-21(40-3)14-30(38,32(22,39)25(19)42-5)29(37,27(31)34)15-23(28)31/h7-10,19,21-25,27,37-39H,6,11-16H2,1-5H3,(H,33,35)/t19-,21-,22-,23+,24?,25?,27-,28+,29-,30-,31?,32-/m0/s1 XTSVKUJYTUPYRJ-IOIHQWRNSA-N CCN1C[C@@]2(CCC(C34[C@@H]1[C@@](O)(C[C@H]23)[C@@]1([C@@]2([C@H]4C[C@H](C2OC)[C@H](C1)OC)O)O)OC)OC(=O)c1ccccc1N=C(O)C NPC13342 n.a. (2S)-3-amino-2-(oxaloamino)propanoic acid 6454151 UNPD59833 C5H8N2O5 176.0433214 -2.0098 1.24 -4.355 7 4 129.72 5 0 12 0 InChI=1S/C5H8N2O5/c6-1-2(4(9)10)7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 FNXJKVNOUQAQMB-REOHCLBHSA-N NC[C@@H](C(=O)O)NC(=O)C(=O)O NPC133421 n.a. (3S,5R,8R,9R,10R,12R,13R,14S,17S)-17-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 71463826 MOL012676 C30H52O3 460.3916455 2.5349 4.43 7.963 3 3 60.69 4 4 33 1 InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29-,30+/m0/s1 PYXFVCFISTUSOO-FUGCFWOQSA-N CC(=CCC[C@]([C@H]1CC[C@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)C NPC133429 n.a. [(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-phenylprop-2-enoate 5471661 UNPD157792 C39H56O2 556.428031 3.0959 5.53 16.172 2 0 26.3 4 6 41 1 InChI=1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-15,17,26-27,30-32,34H,16,18-25H2,1-8H3/b17-14+/t26-,27+,30+,31-,32+,34+,36-,37+,38-,39-/m1/s1 SKSWXHZBFRPYAH-WLTWKNCHSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@H](C)CC1)C)C)C)/C=C/c1ccccc1 NPC133435 n.a. (E)-heptadec-8-enal 14543489 UNPD45357 9383 C17H32O 252.2453156 -2.0073 3.22 8.037 1 0 17.07 14 0 18 2 InChI=1S/C17H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h9-10,17H,2-8,11-16H2,1H3/b10-9+ UZXKSNXOPFPOKK-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCC=O NPC133449 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxysulfonyloxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 6325124 6702 C48H78O22S 1038.470545 -4.0478 4.21 3.088 22 12 366.96 12 8 71 3 InChI=1S/C48H78O22S/c1-43(2)14-15-48(42(61)68-39-36(59)33(56)30(53)23(18-49)64-39)22(16-43)21-8-9-27-45(5)12-11-29(44(3,4)26(45)10-13-46(27,6)47(21,7)17-28(48)52)67-41-38(35(58)32(55)25(20-51)66-41)69-71(62,63)70-40-37(60)34(57)31(54)24(19-50)65-40/h8,22-41,49-60H,9-20H2,1-7H3/t22?,23-,24-,25-,26?,27?,28?,29?,30-,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,45?,46?,47?,48?/m1/s1 AVWOAZKGRYJFOW-FQCYYIHJSA-N OC[C@H]1O[C@@H](OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CC(C2(C3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)OS(=O)(=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC133458 n.a. (4S,5R)-4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid 439774 UNPD20315 C7H8O5 172.0371734 -1.4038 1.68 -1.101 5 3 94.83 1 1 12 0 InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 SLWWJZMPHJJOPH-PHDIDXHHSA-N O[C@@H]1CC(=CC(=O)[C@H]1O)C(=O)O NPC133459 n.a. (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 102445601 C64H104O30 1352.661242 -7.4209 5.2 0.161 30 17 471.74 16 11 94 3 InChI=1S/C64H104O30/c1-25-36(70)39(73)43(77)53(85-25)90-47-26(2)86-56(46(80)50(47)93-55-45(79)41(75)49(32(21-66)88-55)92-54-44(78)40(74)48(31(20-65)87-54)91-52-42(76)37(71)29(68)22-83-52)94-51-38(72)30(69)23-84-57(51)89-35-12-13-60(5)33(61(35,6)24-67)11-14-63(8)34(60)10-9-27-28-19-59(3,4)15-17-64(28,58(81)82)18-16-62(27,63)7/h9,25-26,28-57,65-80H,10-24H2,1-8H3,(H,81,82)/t25-,26-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47-,48+,49+,50-,51+,52-,53-,54-,55-,56-,57-,60-,61-,62+,63+,64-/m0/s1 VLWAVQMAMACHCI-OYUGGWHLSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O NPC133474 n.a. (3R,5R)-1,3,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxycyclohexane-1-carboxylic acid 10190081 41086 C34H30O15 678.1584703 -2.5768 3.55 3.046 9 8 257.81 13 4 49 2 InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/b10-4+,11-5+,12-6+/t27-,28-,32?,34?/m1/s1 MSKVJEAKVWAQTA-JFPZSYFPSA-N O=C(O[C@@H]1CC(OC(=O)/C=C/c2ccc(c(c2)O)O)(C[C@H](C1O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O NPC133485 n.a. (6aR,11aR)-2,3-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol 442823 ZINC000000899914 25267 C17H16O5 300.0997736 -1.217 2.78 1.87 0 1 57.15 2 4 22 0 InChI=1S/C17H16O5/c1-19-15-6-11-13(7-16(15)20-2)21-8-12-10-4-3-9(18)5-14(10)22-17(11)12/h3-7,12,17-18H,8H2,1-2H3/t12-,17-/m0/s1 QXSOYBBYHNOUSH-SJCJKPOMSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@H]2Oc2c1ccc(c2)O NPC133499 n.a. 13-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]-1-hydroxytridecan-5-one 101012236 UNPD125311 2642 C18H33NO5 343.2358732 -4.757 2.78 1.293 6 4 110.35 14 1 24 1 InChI=1S/C18H33NO5/c20-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16(13-21)19-15/h16-18,20-21,23-24H,1-13H2/t16-,17-,18-/m1/s1 PRALTWWUFVAKLH-KZNAEPCWSA-N OCCCCC(=O)CCCCCCCCC1=N[C@@H]([C@H]([C@@H]1O)O)CO NPC133501 n.a. (3R)-7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one 439310 UNPD128836 36768 C16H14O5 286.0841235 -1.5234 2.67 1.249 1 2 75.99 2 3 21 0 InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 WQCJOKYOIJVEFN-ZDUSSCGKSA-N COc1ccc(c(c1)O)[C@@H]1COc2c(C1=O)ccc(c2)O NPC133511 n.a. 7-methoxy-6-[(1S,2S)-1,2,3-trihydroxy-3-methylbutyl]chromen-2-one 26176669 ZINC000014589862 C15H18O6 294.1103383 -0.6694 2.45 0.564 4 3 96.22 4 2 21 0 InChI=1S/C15H18O6/c1-15(2,19)14(18)13(17)9-6-8-4-5-12(16)21-10(8)7-11(9)20-3/h4-7,13-14,17-19H,1-3H3/t13-,14-/m0/s1 PCSZTTAMZGNQNB-KBPBESRZSA-N COc1cc2oc(=O)ccc2cc1[C@@H]([C@@H](C(O)(C)C)O)O NPC133513 n.a. (1R,4R,5S)-5-ethenyl-2-(2-hydroxypropan-2-yl)-4-prop-1-en-2-ylcyclohexan-1-ol 91746673 C14H24O2 224.17763 1.156 2.78 3.276 2 2 40.46 3 1 16 0 InChI=1S/C14H24O2/c1-6-10-7-13(15)12(14(4,5)16)8-11(10)9(2)3/h6,10-13,15-16H,1-2,7-8H2,3-5H3/t10-,11+,12?,13-/m1/s1 QKVCTWTVHSDDGI-ZGVCCVRISA-N C=C[C@@H]1C[C@@H](O)C(C[C@H]1C(=C)C)C(O)(C)C NPC13353 n.a. UNPD47529 C20H18O7 370.1052529 -2.0559 2.89 1.11 2 4 116.45 1 4 27 0 InChI=1S/C20H18O7/c1-20(2)16(24)5-10-3-9(4-14(23)19(10)27-20)12-8-26-15-7-11(21)6-13(22)17(15)18(12)25/h3-4,6-8,16,21-24H,5H2,1-2H3/t16-/m0/s1 ZCVDLJXIVVGRBZ-INIZCTEOSA-N Oc1cc(O)c2c(c1)occ(c2=O)c1cc(O)c2c(c1)C[C@@H](C(O2)(C)C)O NPC13354 n.a. UNPD118244 C42H70O13 782.4816423 -0.2854 4.65 5.121 13 9 218.99 10 6 55 3 InChI=1S/C42H70O13/c1-20(2)10-9-11-21(3)22-12-14-42(8)29(22)23(45)16-28-40(6)17-24(46)36(39(4,5)27(40)13-15-41(28,42)7)55-38-35(33(50)31(48)26(19-44)53-38)54-37-34(51)32(49)30(47)25(18-43)52-37/h10,22-38,43-51H,3,9,11-19H2,1-2,4-8H3/t22-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-/m1/s1 YHVZKDRAJHNHJX-HYIBBFQISA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@]3([C@@H](C2(C)C)CC[C@@]2([C@@H]3C[C@@H](O)[C@H]3[C@@]2(C)CC[C@@H]3C(=C)CCC=C(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC133544 n.a. 3-hydroxy-5-oxo-5-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]pentanoic acid 44715528 28495 C32H40O19 728.2163791 -5.4888 2.89 -1.197 17 10 308.89 17 4 51 3 InChI=1S/C32H40O19/c33-11-19-23(38)25(40)27(42)29(50-19)48-17-5-1-15(2-6-17)13-46-22(37)10-32(45,9-21(35)36)31(44)47-14-16-3-7-18(8-4-16)49-30-28(43)26(41)24(39)20(12-34)51-30/h1-8,19-20,23-30,33-34,38-43,45H,9-14H2,(H,35,36)/t19-,20-,23-,24-,25+,26+,27-,28-,29-,30-,32?/m1/s1 UNLDMOJTKKEMOG-IWOWLDPGSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)CC(C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC133566 n.a. 101671038 C24H39NO8 469.2675672 -4.4621 3.11 -1.241 9 4 121.08 5 6 33 0 InChI=1S/C24H39NO8/c1-25-9-21(10-30-2)7-6-12(31-3)23-11-8-22(28)18(26)13(11)24(29,19(27)20(22)33-5)14(17(23)25)15(32-4)16(21)23/h11-20,26-29H,6-10H2,1-5H3/t11-,12+,13-,14+,15+,16-,17-,18-,19+,20+,21+,22-,23+,24-/m1/s1 BQTYHFZQSAKNQU-JBHPJWCOSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)[C@@H]([C@H]3N(C1)C)[C@@]1([C@@H]2[C@H]4C[C@@]([C@@H]2O)([C@H]([C@@H]1O)OC)O)O)OC NPC133567 n.a. UNPD96658 C22H22O12 478.1111261 -4.1435 2.56 -0.948 6 7 195.6 5 4 34 1 InChI=1S/C22H22O12/c1-31-13-3-2-8(4-9(13)24)14-6-11(26)16-10(25)5-12(27)20(21(16)32-14)34-22-19(30)18(29)17(28)15(7-23)33-22/h2-6,15,17-19,22-25,27-30H,7H2,1H3/t15-,17-,18+,19-,22+/m0/s1 JNHIUGKYXOYDMR-LJDWRWTJSA-N OC[C@@H]1O[C@H](Oc2c(O)cc(c3c2oc(cc3=O)c2ccc(c(c2)O)OC)O)[C@H]([C@@H]([C@H]1O)O)O NPC133574 n.a. (3S,3aR,4S,5aR,6R,9aS,9bR)-4,6-dihydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 14335233 UNPD160254 C15H22O4 266.1518092 0.1993 2.67 0.492 4 2 66.76 0 3 19 0 InChI=1S/C15H22O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h4,8-13,16-17H,5-6H2,1-3H3/t8-,9-,10+,11+,12+,13-,15-/m0/s1 GSNMNPBWIVTHHA-YGZRBXPVSA-N CC1=CC[C@H]([C@]2([C@H]1[C@H]1OC(=O)[C@H]([C@@H]1[C@H](C2)O)C)C)O NPC133593 n.a. 1,2-diethylcyclohexadecane 536940 40806 C20H40 280.3130013 -4.0304 3.66 11.258 0 0 0 2 1 20 1 InChI=1S/C20H40/c1-3-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20(19)4-2/h19-20H,3-18H2,1-2H3 WTKPOZCPQVMNOI-UHFFFAOYSA-N CCC1CCCCCCCCCCCCCCC1CC NPC133594 n.a. 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one 5316844 ZINC000014645293 25864 C18H16O7 344.0896029 -1.5796 2.67 1.198 1 2 94.45 4 3 25 0 InChI=1S/C18H16O7/c1-22-13-5-4-9(6-15(13)23-2)14-8-11(20)16-10(19)7-12(21)17(24-3)18(16)25-14/h4-8,19,21H,1-3H3 YSSFBMRXSHCURK-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(cc2O)O NPC133616 n.a. 13657696 22849 C29H38O16 642.2159851 -4.0141 2.89 -1.466 16 6 245.04 7 6 45 2 InChI=1S/C29H38O16/c1-9-11-5-14-28-8-41-29(26(39)40-4,22(28)20(24(38)45-14)42-10(2)31)23(37)19(36)21(28)27(11,3)6-12(15(9)32)43-25-18(35)17(34)16(33)13(7-30)44-25/h6,9,11,13-14,16-23,25,30,33-37H,5,7-8H2,1-4H3 BYBDRFPMKPUWDZ-UHFFFAOYSA-N OCC1OC(OC2=CC3(C)C(C(C2=O)C)CC2C45C3C(O)C(O)C(C5C(C(=O)O2)OC(=O)C)(OC4)C(=O)OC)C(C(C1O)O)O NPC133617 n.a. [(9R,10S)-3-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-1-methoxy-5,6,9,10-tetrahydronaphtho[1,2-f][1]benzofuran-10-yl]methyl acetate 102097660 UNPD141664 C27H26O7 462.1678532 -1.4796 3.66 3.862 2 2 94.45 6 5 34 0 InChI=1S/C27H26O7/c1-14(28)33-13-21-20-12-19-15(4-5-16-8-18(29)11-25(32-3)26(16)19)9-23(20)34-27(21)17-6-7-22(30)24(10-17)31-2/h6-12,21,27,29-30H,4-5,13H2,1-3H3/t21-,27+/m1/s1 UBJDLKGJDZONCO-ZBLYBZFDSA-N COc1cc(O)cc2c1c1cc3c(cc1CC2)O[C@H]([C@@H]3COC(=O)C)c1ccc(c(c1)OC)O NPC13362 n.a. UNPD224657 C29H48O 412.3705162 1.2566 4.54 11.071 1 1 20.23 5 4 30 1 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m0/s1 HCXVJBMSMIARIN-ZETWWWAOSA-N CC[C@@H](C(C)C)C=C[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC133629 n.a. 3-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine 9855566 UNPD80558 C10H16N2 164.1313485 -0.2663 2.34 2.255 2 0 17.82 1 2 12 0 InChI=1S/C10H16N2/c1-8(2)9-7-11-10-5-3-4-6-12(9)10/h7-8H,3-6H2,1-2H3 KLLRPLZFCXKGFP-UHFFFAOYSA-N CC(c1cnc2n1CCCC2)C NPC133638 n.a. UNPD195673 C13H16O3 220.1099444 -0.1664 2.56 0.606 3 2 57.53 3 2 16 0 InChI=1S/C13H16O3/c1-8-11(4-5-14)10(7-15)6-9-2-3-12(16)13(8)9/h6,14-15H,2-5,7H2,1H3 BTRXVUWHEUEVOS-UHFFFAOYSA-N OCCc1c(CO)cc2c(c1C)C(=O)CC2 NPC133642 n.a. 21119906 C15H24O 220.1827154 1.312 3 4.612 1 1 20.23 0 3 16 0 InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9,11-13,16H,2,5-8H2,1,3-4H3/t9-,11+,12?,13+,15-/m1/s1 DJYWGTBEZVORGE-CVWWDKSYSA-N OC1C[C@]23C[C@@H](C1=C)C([C@@H]3CC[C@H]2C)(C)C NPC133646 n.a. ZINC000059587688 C19H18O6 342.1103383 -1.2684 2.89 2.164 1 4 107.22 4 3 25 0 InChI=1S/C19H18O6/c1-9(2)4-3-5-10-13(21)8-14(22)15-16(23)11-6-7-12(20)17(24)19(11)25-18(10)15/h6-8,20-22,24H,1,3-5H2,2H3 IBKFXCFBLZDABS-UHFFFAOYSA-N CC(=C)CCCc1c(O)cc(c2c1oc1c(O)c(O)ccc1c2=O)O NPC133650 n.a. UNPD175750 C21H32O15 524.1741203 -5.7795 2.12 -4.286 15 9 240.75 7 5 36 2 InChI=1S/C21H32O15/c22-1-6-10(24)13(27)15(29)20(33-6)32-4-5-3-31-19(9-8(5)12(26)18-17(9)35-18)36-21-16(30)14(28)11(25)7(2-23)34-21/h3,6-30H,1-2,4H2/t6-,7-,8+,9-,10-,11-,12+,13+,14+,15-,16-,17-,18+,19+,20-,21+/m1/s1 FIGUSWFYYYSJLX-CEMHTAPLSA-N OC[C@H]1O[C@@H](OCC2=CO[C@H]([C@@H]3[C@H]2[C@H](O)[C@H]2[C@@H]3O2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC133659 n.a. MOL005777 C30H26O6 482.1729386 -1.6952 4.1 4.771 0 4 99.38 3 6 36 0 InChI=1S/C30H26O6/c1-35-25-14-23-20-9-6-18(31)11-15(20)5-8-22(23)27(29(25)34)28-24(33)13-17-4-3-16-12-19(32)7-10-21(16)26(17)30(28)36-2/h6-7,9-14,31-34H,3-5,8H2,1-2H3 RMJJLXGYVBLVFH-UHFFFAOYSA-N COc1cc2c(c(c1O)c1c(O)cc3c(c1OC)c1ccc(cc1CC3)O)CCc1c2ccc(c1)O NPC133666 n.a. 97044524 UNPD181477 C20H30O6 366.2042387 2.0632 3 2.782 6 2 85.22 3 2 26 0 InChI=1S/C20H30O6/c1-17(2,25-23)12-11-20-9-6-14-18(3,15(20)10-13(12)24-26-20)7-5-8-19(14,4)16(21)22/h11,13-15,23H,5-10H2,1-4H3,(H,21,22)/t13-,14+,15+,18-,19-,20-/m0/s1 HAPYGVXWHYQMIJ-GEINJRJHSA-N OOC(C1=C[C@@]23OO[C@H]1C[C@@H]3[C@@]1([C@@H](CC2)[C@](C)(CCC1)C(=O)O)C)(C)C NPC133667 n.a. UNPD139153 C34H55NO3 525.4181946 -2.4527 4.76 11.901 4 2 62.32 21 2 38 2 InChI=1S/C34H55NO3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(36)38-26-31(34(4,5)37)30-25-35-32-23-22-28(24-29(30)32)21-20-27(2)3/h20,22-25,31,35,37H,6-19,21,26H2,1-5H3/t31-/m1/s1 HXFWYUHXECJSGF-WJOKGBTCSA-N CCCCCCCCCCCCCCCC(=O)OC[C@@H](C(O)(C)C)c1c[nH]c2c1cc(CC=C(C)C)cc2 NPC133674 n.a. dodecan-2-ylbenzene 17628 17091 C18H30 246.234751 -1.8637 3.44 10.583 0 0 0 10 1 18 1 InChI=1S/C18H30/c1-3-4-5-6-7-8-9-11-14-17(2)18-15-12-10-13-16-18/h10,12-13,15-17H,3-9,11,14H2,1-2H3 VRPRIAVYSREHAN-UHFFFAOYSA-N CCCCCCCCCCC(c1ccccc1)C NPC133703 n.a. 101273497 19228 C36H44O14 700.2731061 1.0237 3.88 1.233 13 1 191.17 11 5 50 2 InChI=1S/C36H44O14/c1-11-16(2)31(42)48-24-28(46-18(4)37)33(6,7)21(14-22(39)44-10)34(8)25(40)23-17(3)36(50-29(24)34)30(47-19(5)38)32(43)49-27(20-12-13-45-15-20)35(36,9)26(23)41/h11-13,15,21,23-24,26-30,41H,3,14H2,1-2,4-10H3/b16-11+/t21-,23+,24-,26-,27-,28-,29?,30+,34+,35-,36+/m0/s1 JTROEEVVYGRQMU-GROLTZPXSA-N COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H](C2[C@@]1(C)C(=O)[C@@H]1[C@@H]([C@@]3([C@@](O2)(C1=C)[C@H](OC(=O)C)C(=O)O[C@H]3c1ccoc1)C)O)OC(=O)/C(=C/C)/C NPC133704 n.a. 9871679 11446 C28H37NO9 531.2468318 -0.8019 3.44 2.45 8 2 123.99 10 5 38 0 InChI=1S/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22?,23?,24-,27?,28-/m1/s1 CAOHZEUEVKYHPF-WPXGXWFTSA-N COC(=O)[C@H]([C@@](C(=O)OC1C(=CC23C1c1cc4OCOc4cc1CCN3CCC2)OC)(CCC(C)C)O)O NPC133707 n.a. (4-oxo-3-bicyclo[3.2.2]nona-2,6-dienyl) benzoate 569791 41568 C16H14O3 254.0942943 0.1943 2.89 4.181 3 0 43.37 3 2 19 0 InChI=1S/C16H14O3/c17-15-12-8-6-11(7-9-12)10-14(15)19-16(18)13-4-2-1-3-5-13/h1-6,8,10-12H,7,9H2 PKOZWNBFTGKTDQ-UHFFFAOYSA-N O=C(c1ccccc1)OC1=CC2CCC(C1=O)C=C2 NPC13373 n.a. 1,3,5-trihydroxy-6-methoxyxanthen-9-one 5479775 UNPD106402 C14H10O6 274.047738 -1.8506 2.34 0.17 1 3 96.22 1 3 20 0 InChI=1S/C14H10O6/c1-19-9-3-2-7-12(17)11-8(16)4-6(15)5-10(11)20-14(7)13(9)18/h2-5,15-16,18H,1H3 YUPPWYNUUOSXAI-UHFFFAOYSA-N COc1ccc2c(c1O)oc1c(c2=O)c(O)cc(c1)O NPC133742 n.a. UNPD21405 C15H18O3 246.1255944 2.6353 2.78 2.351 3 0 43.37 5 1 18 0 InChI=1S/C15H18O3/c1-10(2)5-6-13-12(4)15(17)18-14(13)9-11(3)7-8-16/h5-8,13-14H,1,4,9H2,2-3H3/b6-5+,11-7-/t13-,14+/m0/s1 XLYBDSYQEKATOJ-FPHBVAISSA-N O=C/C=C(\C[C@H]1OC(=O)C(=C)[C@@H]1/C=C/C(=C)C)/C NPC133746 n.a. 2-(aminomethyl)phenol 70267 ZINC000000153936 19171 C7H9NO 123.0684139 -1.1986 2.01 1.386 1 2 46.25 1 1 9 0 InChI=1S/C7H9NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H,5,8H2 KPRZOPQOBJRYSW-UHFFFAOYSA-N NCc1ccccc1O NPC133747 n.a. (2S,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid 11968794 ZINC000085530963 15317 C27H28O18 640.1275641 -6.5368 2.45 -2.163 13 11 302.82 7 5 45 2 InChI=1S/C27H28O18/c28-6-13-15(33)17(35)19(37)26(42-13)44-23-18(36)20(38)27(45-24(23)25(39)40)43-22-16(34)14-11(32)4-8(29)5-12(14)41-21(22)7-1-2-9(30)10(31)3-7/h1-5,13,15,17-20,23-24,26-33,35-38H,6H2,(H,39,40)/t13-,15-,17+,18-,19-,20-,23+,24+,26+,27-/m1/s1 RFPZGZUMXXMVEL-UBSYNHCDSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2C(=O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC133755 n.a. (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one 102532600 ZINC000038960801 C20H32O3 320.2351449 1.8392 3.33 3.156 3 0 38.83 1 4 23 0 InChI=1S/C20H32O3/c1-17(2)13-6-10-19(4)14(18(13,3)9-8-15(17)21)7-11-20(5,23-19)16-12-22-16/h13-14,16H,6-12H2,1-5H3/t13-,14-,16-,18-,19+,20-/m1/s1 NQXNNCAQMVIHBL-AWPVFBCSSA-N O=C1CC[C@@]2([C@@H](C1(C)C)CC[C@]1([C@@H]2CC[C@](O1)(C)[C@@H]1OC1)C)C NPC133757 n.a. UNPD176548 C31H46O5 498.3345246 5.0451 4.32 5.663 5 1 80.67 10 2 36 1 InChI=1S/C31H46O5/c1-19(2)12-11-15-30(10,35)24-18-23-26(33)31(17-14-21(5)6,25(32)22(7)8)28(34)29(9,27(23)36-24)16-13-20(3)4/h12-14,22,24,35H,11,15-18H2,1-10H3/t24-,29-,30-,31+/m0/s1 VYYRFVUZZLMBPA-QOTGBRPGSA-N CC(=CC[C@@]1(C)C2=C(C[C@H](O2)[C@](CCC=C(C)C)(O)C)C(=O)[C@@](C1=O)(CC=C(C)C)C(=O)C(C)C)C NPC133760 n.a. 45109779 C55H72N4O6.Mg 906.5145777 6.3 10.818 10 0 129.81 22 6 66 2 InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p-2/b34-25-; MSLKMRUEVOYOOZ-NHWRSDPDSA-L COC(=O)C1C2=C3N=C(C(C3CCC(=O)OC/C=C(\CCCC(CCCC(CCCC(C)C)C)C)/C)C)C=c3[n-]c(=CC4=NC(=C(CC)C4=C[O-])C=C4N=C2C(=C4C)C1=O)c(c3C)C=C.[Mg+2] NPC133764 n.a. (3R,4S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid 17750985 30677 C30H48O3 456.3603454 1.4838 4.43 10.438 3 2 57.53 1 5 33 1 InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30+/m1/s1 NBGQZFQREPIKMG-SKPJQDMCSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@H]([C@@]1(C)C(=O)O)O)C NPC133765 n.a. [2-formyloxy-3-[hydroxy-[(2R,3S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] formate 53477912 25184 C11H19O13P 390.0563273 -3.1985 1.13 -3.399 13 6 219.32 10 1 25 2 InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5?,6?,7-,8?,9+,10-,11?/m0/s1 GUBXYMKIJFOYOA-WSRCIYAPSA-N O=COC(COC=O)COP(=O)(OC1[C@H](O)[C@@H](O)C(C([C@@H]1O)O)O)O NPC13377 n.a. UNPD93736 C25H28O5 408.193674 0.2769 3.66 4.985 1 4 97.99 5 3 30 0 InChI=1S/C25H28O5/c1-14(2)4-10-19-15(3)5-11-20(16-6-8-17(26)9-7-16)23(19)25(30)24-21(28)12-18(27)13-22(24)29/h4-9,12-13,19-20,23,26-29H,10-11H2,1-3H3/t19-,20+,23-/m1/s1 LTYUEHHTNMCSPR-ZRCGQRJVSA-N CC(=CC[C@@H]1C(=CC[C@H]([C@@H]1C(=O)c1c(O)cc(cc1O)O)c1ccc(cc1)O)C)C NPC133807 n.a. 71300866 C22H33NO2 343.2511293 -1.3066 3.55 2.241 3 2 43.7 1 4 25 0 InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/t13?,14?,15-,16+,17+,18?,19-,20+,21?,22?/m1/s1 OVXLNQAYPUEDSI-LVIQKLEBSA-N CCN1C[C@]2(C)CCCC34C1C(C[C@H]23)C12[C@@H]4[C@@H](O)C(CC1)C(=C)[C@H]2O NPC13382 n.a. (3aS,7S,9aR)-1,1,7-trimethyl-5,6,8,9,9a,10-hexahydro-4H-tricyclo[6.3.1.0^{1,5}]dodecane 71311566 C15H24 204.1878008 1.7645 3.11 6.81 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3/t12-,14+,15-/m1/s1 MKZIRHIVARSBHI-VHDGCEQUSA-N C[C@]12CCC[C@@]3(C2)[C@H](CC1)C(C=C3)(C)C NPC133820 n.a. MOL007390 C15H20O2 232.1463299 1.1984 2.89 3.431 2 0 26.3 0 3 17 0 InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14-9(2)5-6-11(8)13(12)14/h8,11-14H,2-7H2,1H3/t8-,11+,12+,13-,14-/m1/s1 IQBYVMJMIXKUFB-AEOCFKNESA-N C[C@@H]1CC[C@@H]2[C@H]3[C@H]1CCC(=C)[C@H]3OC(=O)C2=C NPC133821 n.a. UNPD221525 C20H32O4 336.2300595 0.7786 3.22 2.497 4 3 77.76 5 2 24 0 InChI=1S/C20H32O4/c1-12-7-9-17-19(3,4)18(24)15(22)10-20(17,5)14(12)8-6-13(2)16(23)11-21/h14,16-18,21,23-24H,1-2,6-11H2,3-5H3/t14-,16-,17-,18-,20+/m1/s1 XRRAUWJONMJEAR-SVEODPQUSA-N OC[C@H](C(=C)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CC(=O)[C@H](C2(C)C)O)O NPC133849 n.a. UNPD85899 C37H40N2O5 592.2937224 0.3258 4.76 6.542 2 0 52.63 3 6 44 1 InChI=1S/C37H40N2O5/c1-38-16-14-25-20-32(40-3)33-22-29(25)30(38)18-23-6-10-27(11-7-23)43-28-12-8-24(9-13-28)19-31-35-26(15-17-39(31)2)21-34(41-4)36(42-5)37(35)44-33/h6-13,20-22,30-31H,14-19H2,1-5H3/t30-,31+/m0/s1 CEXRTAGZMFHGHD-IOWSJCHKSA-N COc1cc2CCN([C@@H]3c2cc1Oc1c2c(CCN([C@@H]2Cc2ccc(cc2)Oc2ccc(C3)cc2)C)cc(c1OC)OC)C NPC133852 n.a. 2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid 5134221 C22H18O12 474.079826 -2.095 2.56 1.684 8 6 208.12 11 2 34 2 InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32) YDDGKXBLOXEEMN-UHFFFAOYSA-N O=C(OC(C(C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O NPC133862 n.a. UNPD94082 C40H44N2O11 728.2945102 -1.8205 4.43 5.136 5 6 192.25 18 4 53 3 InChI=1S/C40H44N2O11/c1-49-35-19-25(5-11-31(35)43)9-15-39(47)41-29(17-27-7-13-33(45)37(21-27)51-3)23-53-24-30(18-28-8-14-34(46)38(22-28)52-4)42-40(48)16-10-26-6-12-32(44)36(20-26)50-2/h5-16,19-22,29-30,43-46H,17-18,23-24H2,1-4H3,(H,41,47)(H,42,48)/b15-9+,16-10+/t29-,30+ GGWMKGFGKXXORT-HONZKESMSA-N COc1cc(ccc1O)C[C@H](N=C(/C=C/c1ccc(c(c1)OC)O)O)COC[C@H](N=C(/C=C/c1ccc(c(c1)OC)O)O)Cc1ccc(c(c1)OC)O NPC133877 n.a. (6S,10R,15S,19R)-2,6,10,15,19,23-hexamethyltetracosane 73416503 UNPD107114 C30H62 422.485152 2.5074 4.76 17.044 0 0 0 21 0 30 2 InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3/t27-,28+,29+,30- PRAKJMSDJKAYCZ-LPOKLPNDSA-N C[C@H](CCC[C@@H](CCCC(C)C)C)CCCC[C@H](CCC[C@H](CCCC(C)C)C)C NPC133898 n.a. 5-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1-benzofuran-2-yl]benzene-1,3-diol 5319926 ZINC000033832871 C25H28O4 392.1987594 1.9831 3.77 5.706 0 2 62.83 7 3 29 1 InChI=1S/C25H28O4/c1-16(2)6-5-7-17(3)8-9-18-10-11-23(28-4)22-15-24(29-25(18)22)19-12-20(26)14-21(27)13-19/h6,8,10-15,26-27H,5,7,9H2,1-4H3/b17-8+ WLIGMEFLXLMMIP-CAOOACKPSA-N COc1ccc(c2c1cc(o2)c1cc(O)cc(c1)O)C/C=C(/CCC=C(C)C)\C NPC133914 n.a. (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid 3080544 C20H19N7O7 469.1345959 -2.9028 2.12 -0.163 14 6 218.26 11 3 34 3 InChI=1S/C20H19N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,7,9,13H,5-6,8H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,22,25,26,32)/t13-/m0/s1 UGWUWNVTCLDEOG-ZDUSSCGKSA-N O=CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)Cc1cnc2c(n1)c(O)nc(=N)[nH]2 NPC133926 n.a. (5S)-4-[(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-2-yl]-5-methoxy-5-methylfuran-2-one 25232386 UNPD122939 C49H76O20 984.4929948 -3.6425 4.65 0.369 20 5 255.28 14 8 69 2 InChI=1S/C49H76O20/c1-22-42(66-37-17-31(58-8)43(23(2)62-37)67-38-18-32(59-9)44(24(3)63-38)68-46-41(55)40(54)39(53)33(21-50)65-46)30(57-7)16-36(61-22)64-29-15-25-11-12-26-27(48(25,5)20-28(29)51)13-14-47(4,45(26)56)34-19-35(52)69-49(34,6)60-10/h11,19,22-24,26-33,36-44,46,50-51,53-55H,12-18,20-21H2,1-10H3/t22-,23+,24-,26-,27+,28-,29-,30+,31+,32+,33-,36+,37+,38+,39-,40+,41-,42-,43-,44-,46+,47-,48+,49+/m1/s1 FVXCIYJVTFBSEL-XKDSNXATSA-N CO[C@H]1C[C@@H](O[C@@H]([C@H]1O[C@H]1C[C@H](OC)[C@@H]([C@@H](O1)C)O[C@H]1C[C@H](OC)[C@@H]([C@H](O1)C)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C)O[C@@H]1CC2=CC[C@@H]3[C@@H]([C@]2(C[C@H]1O)C)CC[C@](C3=O)(C)C1=CC(=O)O[C@]1(C)OC NPC133940 n.a. UNPD224312 C16H26O 234.1983655 0.8611 3.11 5.927 1 0 12.53 10 1 17 1 InChI=1S/C16H26O/c1-3-5-7-9-10-12-14-16-15(17-16)13-11-8-6-4-2/h4-5,7,10,12,15-16H,2-3,6,8-9,11,13-14H2,1H3/t15-,16-/m1/s1 LDGKUWWYKXNMRB-HZPDHXFCSA-N C=CCCCC[C@H]1O[C@@H]1CC=CCC=CCC NPC133948 n.a. UNPD92116 C46H70O15 862.4714715 -2.5662 4.87 3.726 15 5 209.13 11 8 61 2 InChI=1S/C46H70O15/c1-9-22(3)35(49)41(53)58-32-20-54-43(40(39(32)57-25(6)47)60-42-38(52)37(51)36(50)24(5)56-42)59-33-17-27(48)16-26-10-11-28-29(45(26,33)8)13-14-44(7)30(28)18-31-34(44)23(4)46(61-31)15-12-21(2)19-55-46/h10,22-24,27-40,42-43,48-52H,2,9,11-20H2,1,3-8H3/t22-,23+,24+,27-,28-,29+,30+,31+,32+,33-,34+,35-,36+,37-,38-,39+,40-,42+,43+,44+,45+,46-/m1/s1 GWYMUKPJMPPUTG-LRSBQOHXSA-N CC[C@H]([C@H](C(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1C[C@H](O)CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@]1(O2)CCC(=C)CO1)C)O)C NPC133957 n.a. MOL013039 C39H44O18 800.2527646 -4.9704 3.77 -0.165 14 8 269.82 13 6 57 3 InChI=1S/C39H44O18/c1-50-24-14-25-20(22(42)13-23(54-25)18-5-7-19(41)8-6-18)12-21(24)37-38(35(48)32(45)28(15-40)55-37)57-39-36(49)34(47)33(46)29(56-39)16-53-30(43)9-4-17-10-26(51-2)31(44)27(11-17)52-3/h4-11,13-14,21,28-29,32-41,44-49H,12,15-16H2,1-3H3/b9-4+/t21-,28+,29+,32+,33+,34-,35-,36+,37-,38+,39-/m0/s1 CWJDZOMEXBVUKZ-VDXAVNHJSA-N OC[C@H]1O[C@@H]([C@H]2Cc3c(C=C2OC)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O NPC133961 n.a. 2,3,4,5,6-pentahydroxyhexanal 24749 13500 C6H12O6 180.0633881 -2.7906 1.46 -3.325 6 5 118.22 5 0 12 0 InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 GZCGUPFRVQAUEE-UHFFFAOYSA-N OCC(C(C(C(C=O)O)O)O)O NPC133962 n.a. methyl (1aS,1bS,2S,5aS,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[4,5]cyclopenta[2,4-d]pyran-5-carboxylate 11418267 ZINC000034545071 C17H24O11 404.1318616 -3.4896 2.12 -2.116 11 5 167.67 6 4 28 1 InChI=1S/C17H24O11/c1-24-14(23)7-4-25-15(10-6(7)2-9-17(10,5-19)28-9)27-16-13(22)12(21)11(20)8(3-18)26-16/h4,6,8-13,15-16,18-22H,2-3,5H2,1H3/t6-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1 JJVJSIBMTMIANL-CCVCSVFYSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@]2(CO)O[C@H]2C3)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC133964 n.a. UNPD18005 C68H48O44 1568.151845 -12.508 4.1 -2.537 20 24 732.84 17 13 112 3 InChI=1S/C68H48O44/c69-11-31-45(86)55(109-59(91)13-1-21(70)37(78)22(71)2-13)57(67(99)104-31)111-65(97)19-7-26(75)40(81)48(89)50(19)102-29-9-17-34(47(88)43(29)84)33-15(5-25(74)39(80)46(33)87)62(94)106-52-32(12-101-61(17)93)105-68(100)58(56(52)110-60(92)14-3-23(72)38(79)24(73)4-14)112-66(98)20-8-27(76)41(82)49(90)51(20)103-30-10-18-36-35-16(63(95)108-54(36)44(30)85)6-28(77)42(83)53(35)107-64(18)96/h1-10,31-32,45,52,55-58,67-90,99-100H,11-12H2/t31-,32-,45-,52-,55+,56+,57-,58-,67-,68-/m1/s1 WHODCYWRXZFFRU-KXHABWPYSA-N OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]3O[C@@H](O)[C@@H]([C@H]([C@@H]3OC(=O)c3c(c2c(c1O)O)c(O)c(c(c3)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O)O)O)O)O NPC133965 n.a. 13855654 UNPD166748 C16H19NO3 273.1364935 -1.4552 2.78 1.437 2 1 43.62 0 5 20 0 InChI=1S/C16H19NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h5,7,11,15,18H,1-4,6,8-9H2/t11-,15+,16+/m0/s1 KYIVQNAGCWUJJV-IUIKQTSFSA-N O[C@H]1CC[C@@]23[C@@H](C1)N(CC2)Cc1c3cc2OCOc2c1 NPC133966 n.a. (3S,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol 42608290 C30H50O 426.3861662 3.4636 4.65 11.352 1 1 20.23 0 5 31 1 InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20?,22-,23-,24+,27+,28+,29+,30-/m1/s1 GGGUGZHBAOMSFJ-KPYRJEJNSA-N O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C NPC133973 n.a. (2E,6E)-9-(benzenesulfonyl)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol 5368759 C21H30O3S 362.1915658 2.8407 3.33 4.681 3 1 62.75 9 1 25 0 InChI=1S/C21H30O3S/c1-17(2)15-21(25(23,24)20-11-6-5-7-12-20)16-19(4)10-8-9-18(3)13-14-22/h5-7,10-13,15,21-22H,8-9,14,16H2,1-4H3/b18-13+,19-10+ QFDXZSAOHRHYSQ-VAKGXLRMSA-N OC/C=C(/CC/C=C(/CC(S(=O)(=O)c1ccccc1)C=C(C)C)\C)\C NPC133976 n.a. 626934 30844 C36H38N2O6 594.2729869 -0.543 4.54 5.06 2 2 83.86 2 6 44 1 InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-30(44-32)29(39)17-22/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3 BSBFFVUBOUMCCS-UHFFFAOYSA-N COc1cc2CCN(C3c2cc1Oc1ccc(cc1O)CC1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C NPC133990 n.a. 24893783 22661 C43H49NO19 883.2898783 -2.019 3.99 4.174 20 2 272.98 14 6 63 2 InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2,1-8H3/t29?,30?,31-,32+,33-,34+,35-,39?,40+,41?,42+,43-/m0/s1 XQDBHSNYTFRCNJ-BZPAFPAKSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccccc3)[C@H]3C([C@@]42O[C@](C(C([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O NPC13401 n.a. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 11968523 25635 C33H40O23 804.1960375 -8.8462 2.56 -3.962 17 15 385.13 10 6 56 2 InChI=1S/C33H40O23/c34-5-13-17(40)21(44)24(47)31(51-13)50-7-15-19(42)23(46)26(49)33(53-15)56-30-20(43)16-11(38)4-12(39)28(55-32-25(48)22(45)18(41)14(6-35)52-32)29(16)54-27(30)8-1-2-9(36)10(37)3-8/h1-4,13-15,17-19,21-26,31-42,44-49H,5-7H2/t13-,14-,15-,17-,18-,19-,21+,22+,23+,24-,25-,26-,31-,32+,33+/m1/s1 JKKXWHFCHUTGCO-RPZGNCTFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)c3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC134016 n.a. UNPD10598 C35H46O20 786.2582439 -6.0447 3.11 -1.31 16 12 324.44 14 5 55 3 InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24-,25-,26+,27+,28-,29+,30+,31+,32+,33-,34-,35-/m0/s1 FSBUXLDOLNLABB-UBMFKALYSA-N OC[C@@H]1O[C@H](OC[C@H]2O[C@H](OCCc3ccc(c(c3)O)O)[C@@H]([C@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)O)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O NPC13402 n.a. 2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one 79023 6454 C10H16O2 168.1150298 0.8335 2.34 2.164 2 1 37.3 1 1 12 0 InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3 QSIMLPCPCXVYDD-UHFFFAOYSA-N CC(C1CCC(=C(C1=O)O)C)C NPC134022 n.a. (1R,3S)-7,9-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol 442522 UNPD110386 C17H20O4 288.1361591 -0.6538 2.89 2.444 1 1 47.92 2 3 21 0 InChI=1S/C17H20O4/c1-9-5-11-6-12-7-13(19-3)8-14(20-4)16(12)17(18)15(11)10(2)21-9/h6-10,18H,5H2,1-4H3/t9-,10+/m0/s1 DJBNDURQGGCIGN-VHSXEESVSA-N COc1cc2cc3C[C@H](C)O[C@@H](c3c(c2c(c1)OC)O)C NPC134025 n.a. (1S,3aS,5aS,5bR,9S,11aS,11bR,13aR)-3a,5a,8,8,11b,13a-hexamethyl-1-propan-2-yl-1,2,3,4,5,5b,6,9,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol 50990037 9212 C30H50O 426.3861662 2.3656 4.65 11.448 1 1 20.23 1 5 31 1 InChI=1S/C30H50O/c1-19(2)20-13-14-27(5)15-17-29(7)23-11-9-21-22(10-12-24(31)26(21,3)4)28(23,6)16-18-30(29,8)25(20)27/h9,19-20,22-25,31H,10-18H2,1-8H3/t20-,22+,23+,24-,25?,27-,28-,29-,30+/m0/s1 UVFOSIJDDUBTBX-BJKZHDOFSA-N CC([C@@H]1CC[C@@]2(C1[C@@]1(C)CC[C@@]3([C@H]([C@@]1(CC2)C)CC=C1[C@H]3CC[C@@H](C1(C)C)O)C)C)C NPC13403 n.a. (5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 11602135 9230 C20H28O3 316.2038448 1.3792 3.33 6.139 2 1 50.44 4 3 23 1 InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17?,19+,20+/m1/s1 HHWOKJDCJVESIF-LTDSDOLKSA-N OC(=O)C1=CCCC2[C@@]1(C)CC[C@H]([C@]2(C)CCc1ccoc1)C NPC134033 n.a. 4-[(2S,3S,4S,5R)-5-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol 11081941 19384 C30H36O8 524.2410181 -1.728 3.88 4.105 2 3 106.84 9 4 38 0 InChI=1S/C30H36O8/c1-16-17(2)30(38-29(16)20-8-11-23(32)26(14-20)35-5)21-9-12-24(27(15-21)36-6)37-18(3)28(33)19-7-10-22(31)25(13-19)34-4/h7-18,28-33H,1-6H3/t16-,17-,18?,28?,29-,30+/m0/s1 GIBPGXUIRFWSNY-QULBQZPGSA-N COc1cc(ccc1OC(C(c1ccc(c(c1)OC)O)O)C)[C@@H]1O[C@@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)O NPC134040 n.a. [(3R)-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-3-yl] (2E,6E)-2,6-dimethylocta-2,6-dienoate 101857710 ZINC000014686371 18754 C25H28O5 408.193674 2.2446 3.66 5.765 5 0 69.67 6 3 30 1 InChI=1S/C25H28O5/c1-6-15(2)10-9-11-16(3)24(28)29-20-14-19-21(26)17-12-7-8-13-18(17)22(27)23(19)30-25(20,4)5/h6-8,11-13,20H,9-10,14H2,1-5H3/b15-6+,16-11+/t20-/m1/s1 FJJLEZNYBRUPKT-VMXGVUMBSA-N C/C=C(/CC/C=C(/C(=O)O[C@@H]1CC2=C(OC1(C)C)C(=O)c1c(C2=O)cccc1)\C)\C NPC134063 n.a. 3-(hydroxymethyl)-4-methoxy-2-(3-methylbut-3-en-1-ynyl)phenol 10513000 ZINC000015218707 C13H14O3 218.0942943 0.7835 2.56 1.983 1 2 49.69 2 1 16 0 InChI=1S/C13H14O3/c1-9(2)4-5-10-11(8-14)13(16-3)7-6-12(10)15/h6-7,14-15H,1,8H2,2-3H3 GNRILTNARVCLOD-UHFFFAOYSA-N OCc1c(OC)ccc(c1C#CC(=C)C)O NPC134064 n.a. [(2R,3R,4S)-6-acetyloxy-4-(4-acetyloxy-3-methoxyphenyl)-3-(acetyloxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate 13831738 UNPD175993 C28H32O10 528.1995472 -0.6977 3.44 4.021 6 0 123.66 13 3 38 1 InChI=1S/C28H32O10/c1-15(29)35-13-21-9-20-11-26(34-6)27(38-18(4)32)12-22(20)28(23(21)14-36-16(2)30)19-7-8-24(37-17(3)31)25(10-19)33-5/h7-8,10-12,21,23,28H,9,13-14H2,1-6H3/t21-,23-,28-/m0/s1 ISYNGIHUXCEJCI-ZKOMGTKCSA-N COc1cc(ccc1OC(=O)C)[C@@H]1[C@@H](COC(=O)C)[C@H](COC(=O)C)Cc2c1cc(OC(=O)C)c(c2)OC NPC13407 n.a. (E)-1-[(6aS,12aR)-9-acetyl-1,3,8,10-tetrahydroxy-2,6,6,11-tetramethyl-7,12a-dihydro-6aH-chromeno[3,2-c]chromen-4-yl]-3-phenylprop-2-en-1-one 101721039 UNPD52069 C31H30O8 530.1940679 -0.4632 3.99 5.6 2 4 133.52 4 5 39 1 InChI=1S/C31H30O8/c1-14-24(34)22(20(33)12-11-17-9-7-6-8-10-17)30-23(25(14)35)29-19(31(4,5)39-30)13-18-27(37)21(16(3)32)26(36)15(2)28(18)38-29/h6-12,19,29,34-37H,13H2,1-5H3/b12-11+/t19-,29+/m0/s1 MVVFHQOKTKNFCX-HEYBQQLDSA-N Oc1c(C)c(O)c(c2c1[C@@H]1Oc3c(C)c(O)c(c(c3C[C@@H]1C(O2)(C)C)O)C(=O)C)C(=O)/C=C/c1ccccc1 NPC134093 n.a. 4-methoxy-3,5-dimethyl-6-[(1E,3E)-3-methyl-4-(4-nitrophenyl)buta-1,3-dienyl]pyran-2-one 15764695 UNPD134396 C19H19NO5 341.1263227 2.834 2.89 5.158 3 0 78.67 5 2 25 1 InChI=1S/C19H19NO5/c1-12(11-15-6-8-16(9-7-15)20(22)23)5-10-17-13(2)18(24-4)14(3)19(21)25-17/h5-11H,1-4H3/b10-5+,12-11+ ALSKMEGPUHHNOM-WKWSCTOISA-N COc1c(C)c(/C=C/C(=C/c2ccc(cc2)N(=O)=O)/C)oc(=O)c1C NPC1341 n.a. ZINC000095913680 C22H24N2O5 396.1685219 -2.0317 3.11 0.562 5 1 77.1 2 7 29 0 InChI=1S/C22H24N2O5/c1-27-19(26)21-7-6-20-5-2-8-24-10-13(14(25)9-20)22(21,18(20)24)12-3-4-15-17(16(12)23-21)29-11-28-15/h3-4,13,18,23H,2,5-11H2,1H3/t13-,18+,20-,21-,22+/m1/s1 HJIKLBGXTXSUFC-KVCGMVBWSA-N COC(=O)[C@@]12CC[C@]34[C@H]5[C@@]2([C@H](CN5CCC3)C(=O)C4)c2c(N1)c1OCOc1cc2 NPC134102 n.a. UNPD219961 C14H18N2O6S 341.0807323 -3.5061 2.01 -2 8 2 149.54 5 2 23 0 InChI=1S/C14H18N2O6S/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20)/p-1/t8-,10+,23+/m1/s1 FWWJFXYMDLTDNO-DOBHQFDZSA-M [O-]C(=NC=C[S@](=O)C1=C(C(=O)O)N2[C@H](C1)[C@@H](C2=O)C(O)(C)C)C NPC134107 n.a. UNPD136134 C19H22O3 298.1568946 0.7607 3.22 6.64 1 1 46.53 6 2 22 1 InChI=1S/C19H22O3/c1-13(2)16-12-17(20)14(3)11-18(16)22-19(21)10-9-15-7-5-4-6-8-15/h4-8,11-13,20H,9-10H2,1-3H3 CFSZOYZFLPKSRQ-UHFFFAOYSA-N O=C(Oc1cc(C)c(cc1C(C)C)O)CCc1ccccc1 NPC134114 n.a. 6,6-dimethyl-4-methylidenebicyclo[3.1.1]hept-2-ene 6427476 33421 C10H14 134.1095504 1.7911 2.56 4.104 0 0 0 0 1 10 0 InChI=1S/C10H14/c1-7-4-5-8-6-9(7)10(8,2)3/h4-5,8-9H,1,6H2,2-3H3 YOQFOABVDRBYCG-UHFFFAOYSA-N C=C1C=CC2CC1C2(C)C NPC134119 n.a. UNPD79262 C24H26O10 474.152597 -2.0944 3 1.41 4 1 111.14 8 5 34 0 InChI=1S/C24H26O10/c1-12(26)29-9-16-15(8-25)21(13-4-17(27-2)23-19(6-13)30-10-32-23)34-22(16)14-5-18(28-3)24-20(7-14)31-11-33-24/h4-7,15-16,21-22,25H,8-11H2,1-3H3/t15-,16-,21+,22-/m1/s1 YPQDTAINIDFHAR-ZPGKAZOCSA-N OC[C@@H]1[C@@H](COC(=O)C)[C@H](O[C@H]1c1cc(OC)c2c(c1)OCO2)c1cc(OC)c2c(c1)OCO2 NPC134121 n.a. (E)-4-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one 11740990 ZINC000036400271 32543 C19H32O8 388.209718 -1.7464 2.67 0.091 8 5 136.68 5 2 27 0 InChI=1S/C19H32O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,12-16,20,22-25H,5,7-8,10H2,1-4H3/b9-6+/t12-,13-,14+,15-,16+,18-,19-/m1/s1 UUBHXYINEPOWQI-XHWTUMPSSA-N OC[C@H]1O[C@@H](O[C@]2(C)CCCC([C@]2(O)/C=C/C(=O)C)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC134125 n.a. ZINC000044386413 C33H60O7 568.4339043 -7.762 4.32 7.735 7 4 116.45 24 2 40 2 InChI=1S/C33H60O7/c1-3-4-5-10-15-18-29(35)30(36)20-21-31(37)32-22-19-28(40-32)17-14-12-9-7-6-8-11-13-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3/t25-,27+,28+,29+,30-,31-,32-/m0/s1 WYLPUBYVBIPLKH-WLIMWUMPSA-N CCCCCCC[C@H]([C@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O NPC134130 n.a. 5321706 20785 C28H38O9 518.2515828 0.9989 3.55 2.582 9 0 122.27 8 3 37 0 InChI=1S/C28H38O9/c1-13-20(33)12-19-24(35-16(4)30)23-14(2)21(34-15(3)29)10-11-28(23,9)26(37-18(6)32)25(36-17(5)31)22(13)27(19,7)8/h19,21,23-26H,2,10-12H2,1,3-9H3/t19-,21?,23?,24?,25+,26?,28+/m0/s1 REWKPSYPXPCBCQ-WZKTXYSASA-N CC(=O)OC1CC[C@@]2(C(C1=C)C(OC(=O)C)[C@@H]1CC(=O)C(=C([C@H](C2OC(=O)C)OC(=O)C)C1(C)C)C)C NPC134135 n.a. 2-hydroxy-2-(3-hydroxyphenyl)acetic acid 86957 C8H8O4 168.0422587 -1.3175 1.9 0.298 3 3 77.76 2 1 12 0 InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) OLSDAJRAVOVKLG-UHFFFAOYSA-N OC(=O)C(c1cccc(c1)O)O NPC134140 n.a. ethyl 9-hydroxynonanoate 3613654 UNPD144718 C11H22O3 202.1568946 -1.8803 2.34 2.566 3 1 46.53 10 0 14 0 InChI=1S/C11H22O3/c1-2-14-11(13)9-7-5-3-4-6-8-10-12/h12H,2-10H2,1H3 MNWRYCGYJOYZEI-UHFFFAOYSA-N OCCCCCCCCC(=O)OCC NPC134142 n.a. 2,5,6-trimethylhepta-1,3,6-triene 527280 C10H16 136.1252005 2.909 2.56 4.215 0 0 0 3 0 10 0 InChI=1S/C10H16/c1-8(2)6-7-10(5)9(3)4/h6-7,10H,1,3H2,2,4-5H3 PSZBPDGPFVFTSW-UHFFFAOYSA-N CC(=C)C=CC(C(=C)C)C NPC134143 n.a. [(1S,5S,6R)-6-(hydroxymethyl)-6-methyl-4-bicyclo[3.1.1]hept-3-enyl]methanol 6325647 ZINC000014657397 C10H16O2 168.1150298 -0.6652 2.34 0.32 2 2 40.46 2 1 12 0 InChI=1S/C10H16O2/c1-10(6-12)8-3-2-7(5-11)9(10)4-8/h2,8-9,11-12H,3-6H2,1H3/t8-,9-,10+/m0/s1 WTFPOMPASSTVDF-LPEHRKFASA-N OCC1=CC[C@H]2C[C@@H]1[C@]2(C)CO NPC134150 n.a. (3S,4R,5R)-1-[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5,6-tetrahydroxyhexan-2-one 101708615 C18H32O16 504.1690349 -6.6076 1.68 -6.57 16 11 276.52 13 2 34 3 InChI=1S/C18H32O16/c19-1-7(23)11(25)12(26)8(24)4-31-18(16(30)14(28)10(3-21)34-18)6-32-17(5-22)15(29)13(27)9(2-20)33-17/h7,9-16,19-23,25-30H,1-6H2/t7-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-/m1/s1 UVEIHXHNEIMXTD-VORSWSGSSA-N OC[C@H]([C@H]([C@@H](C(=O)CO[C@]1(CO[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)O[C@@H]([C@H]([C@@H]1O)O)CO)O)O)O NPC134156 n.a. (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(4aS,6aS,6aS,6bR,8aS,10S,12R,12aS,13R,14bS)-10,12,13-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 101357081 UNPD162800 11981 C48H80O19 960.5293803 -4.466 4.65 1.906 19 13 318.37 10 8 67 2 InChI=1S/C48H80O19/c1-43(2)10-12-48(13-11-45(5)21(22(48)16-43)14-23(52)39-46(45,6)9-8-27-44(3,4)28(53)15-29(54)47(27,39)7)20-62-41-37(34(59)31(56)25(18-50)64-41)67-42-38(35(60)32(57)26(19-51)65-42)66-40-36(61)33(58)30(55)24(17-49)63-40/h14,22-42,49-61H,8-13,15-20H2,1-7H3/t22-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42-,45+,46+,47+,48+/m0/s1 VDURSZKGTMOAHE-ZWOZAIDUSA-N OC[C@H]1O[C@@H](OC[C@]23CC[C@@]4(C(=C[C@H]([C@H]5[C@@]4(C)CC[C@@H]4[C@]5(C)[C@H](O)C[C@@H](C4(C)C)O)O)[C@@H]3CC(CC2)(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC134158 n.a. 6,11-dihydroxy-12-methoxy-3,3-dimethylchromeno[6,5-c][1,5]benzodioxepin-7-one 25112478 UNPD45620 C19H16O7 356.0896029 -0.3098 2.78 2.399 1 2 94.45 1 4 26 0 InChI=1S/C19H16O7/c1-19(2)7-6-9-13(26-19)8-11(21)14-15(9)25-17-12(24-18(14)22)5-4-10(20)16(17)23-3/h4-8,20-21H,1-3H3 WJMAJWCJOQXJMH-UHFFFAOYSA-N COc1c(O)ccc2c1Oc1c(C(=O)O2)c(O)cc2c1C=CC(O2)(C)C NPC134160 n.a. 10549503 UNPD123314 C22H18O8 410.1001675 -1.8676 3 1.125 3 1 104.43 3 5 30 0 InChI=1S/C22H18O8/c1-10(23)15-6-12-14(29-15)5-4-11-20(12)30-19-9-28-16-8-18(27-3)17(26-2)7-13(16)22(19,25)21(11)24/h4-8,19,25H,9H2,1-3H3/t19-,22-/m1/s1 FWTDRWPXOUFZKQ-DENIHFKCSA-N COc1cc2c(cc1OC)OC[C@@H]1[C@@]2(O)C(=O)c2c(O1)c1cc(oc1cc2)C(=O)C NPC134163 n.a. (3S,4aR,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol 21574567 UNPD72265 C30H52O2 444.3967309 2.2434 4.54 10.097 2 2 40.46 0 5 32 1 InChI=1S/C30H52O2/c1-25(2)17-18-27(5)19(24(25)32)11-15-29(7)21(27)9-10-22-28(6)14-13-23(31)26(3,4)20(28)12-16-30(22,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23+,24-,27-,28+,29+,30+/m1/s1 BVNJYOLIMMUPIL-XXKHUBMYSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CCC([C@@H]1O)(C)C)C)C NPC134178 n.a. 1,6-dihydroxy-3,7-dimethoxyxanthen-9-one 5316766 ZINC000014764530 5841 C15H12O6 288.0633881 -1.4421 2.45 0.689 1 2 85.22 2 3 21 0 InChI=1S/C15H12O6/c1-19-7-3-10(17)14-13(4-7)21-11-6-9(16)12(20-2)5-8(11)15(14)18/h3-6,16-17H,1-2H3 FLTBKCJDQMNPTA-UHFFFAOYSA-N COc1cc(O)c2c(c1)oc1c(c2=O)cc(c(c1)O)OC NPC13418 n.a. UNPD28456 C18H26O2 274.1932801 0.2455 3.22 5.001 2 2 40.46 10 0 20 1 InChI=1S/C18H26O2/c1-2-18(20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h2,4,6,18-20H,1,3,5,7-9,11,13,15,17H2/b6-4-/t18-/m1/s1 ODKNULFBMLGPHW-WLPBJKJWSA-N OCCCCCCCC/C=C\CC#CC#C[C@@H](C=C)O NPC134188 n.a. (6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-4-one 91698330 C15H22O 218.1670653 3.2993 3 3.245 1 0 17.07 3 1 16 0 InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9H,6-8,10H2,1-4H3/b14-13- QEAHSEZXAQIWSW-YPKPFQOOSA-N CC(=CC(=O)C/C(=C/1\CCC(=CC1)C)/C)C NPC134218 n.a. 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 90657705 C33H40O20 756.2112937 -7.4256 2.89 -1.762 16 12 324.44 9 6 53 2 InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16-,17+,19-,20-,21+,23+,24+,25-,26+,27-,30+,31+,32+,33-/m0/s1 VRYWDBDPXMHHGE-SJVZFZPHSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O NPC13422 n.a. (1R,3aR,4R,6aR)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione 101393513 ZINC000005808583 C20H14O8 382.0688674 -1.1778 2.78 1.954 4 0 89.52 2 6 28 0 InChI=1S/C20H14O8/c21-19-15-16(18(28-19)10-2-4-12-14(6-10)26-8-24-12)20(22)27-17(15)9-1-3-11-13(5-9)25-7-23-11/h1-6,15-18H,7-8H2/t15-,16-,17+,18+/m1/s1 APOQDYUENSVQGT-BDXSIMOUSA-N O=C1O[C@H]([C@H]2[C@@H]1[C@@H](OC2=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 NPC134226 n.a. UNPD115298 C15H18O3 246.1255944 0.3648 2.78 3.81 2 2 57.53 1 3 18 0 InChI=1S/C15H18O3/c1-7-3-4-9-8(2)5-10-11(15(17)18)6-12(16)13(7)14(9)10/h6-9,16H,3-5H2,1-2H3,(H,17,18)/t7-,8-,9+/m0/s1 MLNIJTRDXCDNQZ-XHNCKOQMSA-N C[C@H]1Cc2c3[C@@H]1CC[C@@H](c3c(cc2C(=O)O)O)C NPC134232 n.a. 2-amino-3,4,6-trihydroxyhexanal 3572008 C6H13NO4 163.0844579 -2.8575 1.57 -2.362 5 4 103.78 5 0 11 0 InChI=1S/C6H13NO4/c7-4(3-9)6(11)5(10)1-2-8/h3-6,8,10-11H,1-2,7H2 JEDHRDQRQUAZDW-UHFFFAOYSA-N OCCC(C(C(C=O)N)O)O NPC134234 n.a. 49868293 C19H24O5 332.1623739 -0.072 3 1.909 5 2 83.83 1 5 24 0 InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,14-,17-,18+,19-/m0/s1 RSQSQJNRHICNNH-CIXDYNHXSA-N C=C1C[C@]23C[C@@H]1CC[C@@H]3[C@]13[C@@H]([C@H]2C(=O)O)[C@](C)([C@H](CC1)O)C(=O)O3 NPC134263 n.a. 10451681 22581 C22H28N2O3 368.2099928 -1.0545 3.33 3.286 4 1 54.56 4 3 27 0 InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/t13-,14?,20-,22+/m0/s1 MMAYTCMMKJYIAM-NBTLLGRSSA-N CCC1C[C@@H]2CN3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cc(cc2)OC NPC13428 n.a. 3-ethenyl-2,5-dimethylhexa-1,4-diene 519872 35265 C10H16 136.1252005 3.2867 2.56 4.284 0 0 0 3 0 10 0 InChI=1S/C10H16/c1-6-10(9(4)5)7-8(2)3/h6-7,10H,1,4H2,2-3,5H3 ZQGDEJAPCUGBRH-UHFFFAOYSA-N C=CC(C(=C)C)C=C(C)C NPC134288 n.a. (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a,6a-dicarboxylic acid 11409156 ZINC000028538970 30780 C30H46O5 486.3345246 1.248 4.21 7.375 5 3 94.83 2 5 35 1 InChI=1S/C30H46O5/c1-25(2)13-14-29(23(32)33)15-16-30(24(34)35)18(19(29)17-25)7-8-21-27(5)11-10-22(31)26(3,4)20(27)9-12-28(21,30)6/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/t19-,20-,21+,22-,27-,28+,29-,30+/m0/s1 NGAUATZUWHZXEK-NLCQKWKWSA-N OC(=O)[C@@]12CC[C@@]3([C@H](C1=CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)CC(CC3)(C)C)C(=O)O NPC134291 n.a. (4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl) acetate 118088 C12H18O2 194.1306798 1.3222 2.56 2.887 2 0 26.3 2 1 14 0 InChI=1S/C12H18O2/c1-7-5-11(14-8(2)13)10-6-9(7)12(10,3)4/h5,9-11H,6H2,1-4H3 OZBFUQLOVFXDNK-UHFFFAOYSA-N CC(=O)OC1C=C(C)C2CC1C2(C)C NPC134311 n.a. 21635711 ZINC000095908909 C22H28O4 356.1987594 1.516 3.44 3.406 4 0 60.44 2 4 26 0 InChI=1S/C22H28O4/c1-13(23)26-14-11-21(5)15(19(2,3)18(14)25)6-7-22-9-8-20(4,12-22)17(24)10-16(21)22/h8-9,11,15-16H,6-7,10,12H2,1-5H3/t15-,16+,20-,21-,22+/m0/s1 RTPXQSGEIGDEKG-UDBCTEGJSA-N CC(=O)OC1=C[C@]2(C)[C@H]3CC(=O)[C@@]4(C[C@@]3(CC[C@H]2C(C1=O)(C)C)C=C4)C NPC134314 n.a. MOL012395 C17H12NO8 357.0484663 -0.3945 2.34 1.616 2 2 128.36 3 4 26 0 InChI=1S/C17H12NO8/c1-24-11-3-2-7-8(15(11)19)4-10(18(22)23)13-9(17(20)21)5-12-16(14(7)13)26-6-25-12/h2-5,19H,6H2,1H3,(H,20,21)(H,22,23) OZYUWALRBMEQQD-UHFFFAOYSA-N COc1ccc2c(c1O)cc(c1c2c2OCOc2cc1C(=O)O)[N](=O)O NPC134316 n.a. (2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 11039295 UNPD48844 C40H56O4 600.4178603 6.8629 5.42 9.092 4 2 70.06 11 3 44 2 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40-/m0/s1 QAILMWKAKHIIHL-CRBKEJBVSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C NPC134319 n.a. 184021 UNPD100912 35588 C36H32N2O4 556.2362075 -0.5136 4.76 7.194 2 2 60.98 5 8 42 1 InChI=1S/C36H32N2O4/c1-39-25-17-19-13-15-37-33-27(19)31(35(25)41-3)23-11-7-5-9-21(23)29(33)30-22-10-6-8-12-24(22)32-28-20(14-16-38-34(28)30)18-26(40-2)36(32)42-4/h5-12,17-18,37-38H,13-16H2,1-4H3 VAJJHVOLCGLYEI-UHFFFAOYSA-N COc1c(OC)cc2c3c1c1ccccc1c(c3NCC2)c1c2NCCc3c2c(c2c1cccc2)c(c(c3)OC)OC NPC134323 n.a. ZINC000036375279 C15H26O2 238.1932801 0.2445 2.89 3.26 2 1 37.3 2 2 17 0 InChI=1S/C15H26O2/c1-9(2)11-7-8-15(4,17)13-6-5-12(10(3)16)14(11)13/h9,11-14,17H,5-8H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1 WLXJHVQYKOJBBN-YTFOTSKYSA-N CC([C@@H]1CC[C@]([C@@H]2[C@@H]1[C@@H](CC2)C(=O)C)(C)O)C NPC134337 n.a. UNPD49995 C20H30O7 382.1991533 -0.6259 2.89 1.35 7 3 113.29 4 3 27 0 InChI=1S/C20H30O7/c1-10(2)8-13(21)26-12-9-19(5,24)20(25)7-6-18(4,23)16(20)15-14(12)11(3)17(22)27-15/h6-7,10-12,14-16,23-25H,8-9H2,1-5H3/t11-,12-,14+,15-,16-,18+,19+,20-/m0/s1 QDEBNXLKVXHODZ-MLBSSZIMSA-N CC(CC(=O)O[C@H]1C[C@@](C)(O)[C@]2([C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C=C2)(C)O)O)C NPC134340 n.a. 7-[(2S,4S,5S)-4,5-dihydroxy-3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one 44257901 15339 C34H42O18 738.2371145 -5.7167 3.22 -0.69 14 9 272.98 9 6 52 2 InChI=1S/C34H42O18/c1-12-23(37)26(40)29(43)32(47-12)46-11-21-25(39)28(42)31(52-33-30(44)27(41)24(38)13(2)48-33)34(51-21)49-16-8-17(35)22-18(36)10-19(50-20(22)9-16)14-4-6-15(45-3)7-5-14/h4-10,12-13,21,23-35,37-44H,11H2,1-3H3/t12?,13?,21?,23-,24-,25+,26?,27?,28-,29-,30-,31?,32+,33-,34+/m0/s1 XQQFUXJSLVWQSS-UOMQSTFGSA-N COc1ccc(cc1)c1oc2cc(O[C@@H]3OC(CO[C@@H]4OC(C)[C@@H](C([C@@H]4O)O)O)[C@H]([C@@H](C3O[C@@H]3OC(C)[C@@H](C([C@@H]3O)O)O)O)O)cc(c2c(=O)c1)O NPC134357 n.a. 10570654 1327 C22H34O4 362.2457096 -0.0921 3.44 5.185 4 1 63.6 4 4 26 1 InChI=1S/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3/t16-,17-,18+,19+,20-,21+,22-/m1/s1 FCHGRGOUMXZTFS-CGGXXNKWSA-N O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(O)COC(=O)C)C NPC134358 n.a. (3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one 10921069 ZINC000000391163 C10H10O3 178.0629942 -0.4881 2.23 2.453 2 1 46.53 0 2 13 0 InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3/t6-/m0/s1 KWILGNNWGSNMPA-LURJTMIESA-N C[C@H]1Cc2cccc(c2C(=O)O1)O NPC134369 n.a. UNPD195422 C32H24O10 568.136947 -2.5757 3.88 3.557 2 3 140.98 6 6 42 0 InChI=1S/C32H24O10/c1-38-20-11-21(34)29-22(35)13-24(41-26(29)12-20)17-5-9-19(10-6-17)40-32-28(39-2)15-27-30(31(32)37)23(36)14-25(42-27)16-3-7-18(33)8-4-16/h3-13,15,25,33-34,37H,14H2,1-2H3/t25-/m0/s1 GRDGMXLERDFPHE-VWLOTQADSA-N COc1cc2O[C@@H](CC(=O)c2c(c1Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC)O)c1ccc(cc1)O NPC134370 n.a. [(3S,4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicen-3-yl] acetate 13915602 ZINC000033986297 C32H52O2 468.3967309 3.7166 4.76 11.541 2 0 26.3 2 5 34 1 InChI=1S/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h24-26H,10-20H2,1-9H3/t24-,25+,26-,29+,30-,31+,32+/m0/s1 HPCVECTWKNBXCO-LNFVHJCCSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C)C NPC134380 n.a. UNPD23975 C22H26O9 434.1576824 0.7226 2.89 0.151 9 1 116.35 5 5 31 0 InChI=1S/C22H26O9/c1-9(2)12-8-20-21(30-20,19(25)27-6)18-22(29-18,31-20)14(10(3)4)16-15(26-5)11(7-13(12)23)17(24)28-16/h7,12-16,18,23H,1,3,8H2,2,4-6H3/b11-7+/t12-,13+,14-,15-,16+,18+,20+,21+,22-/m1/s1 UQFOGFMWZFILOP-SYTQHDKCSA-N CO[C@@H]1/C/2=C\[C@H](O)[C@H](C[C@]34O[C@@]5([C@@H]([C@@H]1OC2=O)C(=C)C)O[C@H]5[C@]3(O4)C(=O)OC)C(=C)C NPC134386 n.a. 5-methyl-2-prop-1-en-2-yl-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-4,8-dione 5321848 21047 C14H14O4 246.0892089 0.1259 2.56 0.716 4 0 52.6 1 3 18 0 InChI=1S/C14H14O4/c1-6(2)9-4-8-11(15)10-7(3)5-17-14(10)12(16)13(8)18-9/h7,9H,1,4-5H2,2-3H3 VUVRVUQZOVPLPS-UHFFFAOYSA-N CC(=C)C1CC2=C(O1)C(=O)C1=C(C2=O)C(C)CO1 NPC134397 n.a. (1S,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,4,5,8-hexahydroazulen-6-one 91752790 C15H22O 218.1670653 2.2492 3 3.011 1 0 17.07 0 2 16 0 InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3/t10-,11-/m0/s1 WJQUHMZHLUTNPJ-QWRGUYRKSA-N C[C@H]1CC(=O)C(=C(C)C)CC2=C1CC[C@@H]2C NPC134434 n.a. (E)-hexadec-9-enal 5283375 UNPD207809 C16H30O 238.2296656 -1.7193 3.11 7.468 1 0 17.07 13 0 17 2 InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h7-8,16H,2-6,9-15H2,1H3/b8-7+ QFPVVMKZTVQDTL-BQYQJAHWSA-N CCCCCC/C=C/CCCCCCCC=O NPC13444 n.a. (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 101538997 UNPD108282 12108 C48H78O17 926.523901 -2.2 4.87 5.717 17 10 274.75 8 8 65 3 InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)/t21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,45+,46-,47+,48+/m0/s1 ISTWCKNDZOSMPU-SATSVWDZSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC134449 n.a. [(3R,4E,6E,12E)-1,14-dihydroxytetradeca-4,6,12-trien-8,10-diyn-3-yl] 3-methylbutanoate 92469129 ZINC000014722392 C19H24O4 316.1674592 1.865 3.11 3.5 4 2 66.76 9 0 23 0 InChI=1S/C19H24O4/c1-17(2)16-19(22)23-18(13-15-21)12-10-8-6-4-3-5-7-9-11-14-20/h6,8-12,17-18,20-21H,13-16H2,1-2H3/b8-6+,11-9+,12-10+/t18-/m0/s1 CFABDDKGSZNDNB-UREPFWARSA-N OCC[C@@H](OC(=O)CC(C)C)/C=C/C=C/C#CC#C/C=C/CO NPC134451 n.a. (4aR,5S,6R,8aS)-5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid 12310372 ZINC000039205618 9248 C20H28O4 332.1987594 0.2885 3.22 4.374 3 2 70.67 5 3 24 0 InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1 PHKSUFCCGLWIMC-SIKIZQCASA-N OC[C@]12CC[C@H]([C@]([C@H]2CCC=C1C(=O)O)(C)CCc1ccoc1)C NPC134452 n.a. 441908 UNPD33592 30640 C54H80O20 1048.524295 -3.8016 5.2 4.557 20 10 313.58 12 10 74 3 InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1 RTMPAEPNXWUCGZ-ITFDNFFVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C[C@H]3O[C@]43[C@@]2(C)C[C@@H]([C@@]2([C@H]4C[C@@](C)(C=O)[C@H](C2)OC(=O)c2ccccc2)C)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC134455 n.a. (2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(5S,6S,8R)-5-(4-hydroxy-3-methoxyphenyl)-2-methyl-8-(6-methylhept-5-en-2-yl)-6-bicyclo[2.2.2]oct-2-enyl]penta-2,4-dien-1-one 102230691 C36H44O6 572.3137891 1.5049 4.76 8.065 2 3 96.22 11 2 42 2 InChI=1S/C36H44O6/c1-21(2)8-7-9-22(3)27-20-28-23(4)16-29(27)35(25-12-15-31(39)34(18-25)42-6)36(28)32(40)19-26(37)13-10-24-11-14-30(38)33(17-24)41-5/h8,10-19,22,27-29,35-39H,7,9,20H2,1-6H3/b13-10+,26-19-/t22?,27-,28?,29?,35+,36-/m1/s1 VYQSPYUOLZWETA-YJJQOZCHSA-N COc1cc(ccc1O)[C@H]1C2C=C(C([C@@H]1C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O)C[C@@H]2C(CCC=C(C)C)C)C NPC134460 n.a. 5316483 5000 C27H43NO7 493.3039527 -2.419 3.55 0.838 8 0 67.85 7 7 35 0 InChI=1S/C27H43NO7/c1-7-28-12-24(13-29-2)9-8-18(31-4)26-16-10-15-17(30-3)11-25(19(16)20(15)32-5)27(23(26)28,35-14-34-25)22(33-6)21(24)26/h15-23H,7-14H2,1-6H3/t15?,16-,17+,18?,19-,20?,21-,22+,23?,24+,25-,26?,27+/m1/s1 ZXIRRKBJKCADDR-BGBMRJJTSA-N COC[C@]12CCC(C34[C@@H]2[C@H](OC)[C@@]2(C3N(C1)CC)OCO[C@@]12[C@@H]2[C@H]4CC(C2OC)[C@H](C1)OC)OC NPC134462 n.a. 179675 UNPD46919 C19H17NO4 323.115758 -0.4321 3 1.928 1 1 51.16 1 5 24 0 InChI=1S/C19H17NO4/c1-20-4-3-10-6-16-19(24-9-23-16)18-12-8-14(21)15(22-2)7-11(12)5-13(20)17(10)18/h5-8,21H,3-4,9H2,1-2H3 FHLVVQSNUMYMFW-UHFFFAOYSA-N COc1cc2cc3N(C)CCc4c3c(c2cc1O)c1OCOc1c4 NPC134487 n.a. 5317331 7752 C38H42N2O7 638.2992017 4.65 7 0 75.69 4 6 47 0 InChI=1S/C38H42N2O7/c1-39-15-13-25-20-32(43-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)46-33-19-24(9-12-31(33)42-3)18-30-36-26(14-16-40(30,2)41)21-35(44-5)37(45-6)38(36)47-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29?,30-,40?/m0/s1 OPXQVWKPFYXUQZ-JIFZTULISA-N COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C4Cc1ccc(Oc4cc(C[C@@H]3N(=O)(CC2)C)ccc4OC)cc1)C NPC13449 n.a. ZINC000095911750 C9H18O7 238.1052529 -2.655 1.68 -2.285 7 5 119.61 4 1 16 0 InChI=1S/C9H18O7/c1-4-6(12)7(13)8(14)9(15-4)16-5(2-10)3-11/h4-14H,2-3H2,1H3/t4-,6+,7+,8-,9-/m1/s1 ZVTDSJFUFCKPJJ-DFPOFIQKSA-N OCC(O[C@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)CO NPC134502 n.a. (Z)-2-(4-hydroxyphenyl)but-2-enoic acid 18544346 ZINC000095912202 C10H10O3 178.0629942 0.0116 2.23 2.067 2 2 57.53 2 1 13 0 InChI=1S/C10H10O3/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h2-6,11H,1H3,(H,12,13)/b9-2- MWYCYCCSCOPEPF-MBXJOHMKSA-N C/C=C(/c1ccc(cc1)O)\C(=O)O NPC13451 n.a. ZINC000095098846 C18H24O2 272.17763 1.6072 3.22 4.629 0 2 40.46 3 2 20 0 InChI=1S/C18H24O2/c1-5-13-9-16(19)18(17(20)10-13)15-8-12(4)6-7-14(15)11(2)3/h8-10,14-15,19-20H,2,5-7H2,1,3-4H3/t14-,15+/m0/s1 YURJBXYTSFIOOT-LSDHHAIUSA-N CCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C NPC134520 n.a. [(3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate 24832090 24618 C15H26O2 238.1932801 1.9201 2.89 4.804 2 0 26.3 4 2 17 0 InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11?,12-,15-/m1/s1 MPYYVGIJHREDBO-AADWAWOOSA-N CC(CC(=O)O[C@@H]1CC2C([C@]1(C)CC2)(C)C)C NPC134523 n.a. UNPD118056 C21H30O10 442.1838972 -2.1267 2.67 -1.481 10 5 162.98 5 3 31 0 InChI=1S/C21H30O10/c1-10-16-13(24)5-11(7-22)3-2-4-12(6-14(16)30-20(10)28)9-29-21-19(27)18(26)17(25)15(8-23)31-21/h3,6-7,10,13-19,21,23-27H,2,4-5,8-9H2,1H3/b11-3+,12-6-/t10-,13-,14+,15+,16+,17+,18-,19+,21+/m0/s1 VZMMGHGZQILYKR-MHPRYOAFSA-N O=C/C/1=C/CC/C(=C/[C@@H]2[C@@H]([C@H](C1)O)[C@H](C)C(=O)O2)/CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC134525 n.a. UNPD107459 C30H48O3 456.3603454 2.988 4.43 9.5 3 2 57.53 5 4 33 1 InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24-25,31H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,22+,24-,25-,28+,29-,30+/m0/s1 UILQHUKSFUOOLH-ZTNMOOMISA-N C[C@H]([C@@H]1CC[C@]2([C@@]1(C)CC[C@@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC/C=C(\C(=O)O)/C NPC134542 n.a. UNPD132694 C30H26O14 610.1322555 -6.1019 3.22 -1.332 2 12 261.22 3 6 44 1 InChI=1S/C30H26O14/c31-10-3-17(36)23-22(4-10)43-28(9-1-19(38)26(41)20(39)2-9)27(42)25(23)24-18(37)8-14(33)12-6-21(40)29(44-30(12)24)11-5-15(34)16(35)7-13(11)32/h1-5,7-8,21,25,27-29,31-42H,6H2/t21-,25-,27-,28-,29-/m1/s1 LJEHGUMLAXBRJI-GYPOYYOSSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@@H](C2)O)c1cc(O)c(cc1O)O)O)O)c1cc(O)c(c(c1)O)O NPC134546 n.a. 56840789 14915 C16H23NO6 325.1525375 -0.5674 2.45 0.018 7 2 96.3 0 3 23 0 InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11?,12+,15+,16-/m0/s1 QVCMHGGNRFRMAD-PKPVNYKJSA-N O=C1OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O NPC134551 n.a. (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2Z,6E)-8-[5-hydroxy-4-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,6-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol 11192700 UNPD4386 C29H44O13 600.2781915 -1.7535 3.22 0.177 11 9 218.99 12 3 42 3 InChI=1S/C29H44O13/c1-14(5-4-6-15(2)13-39-28-26(37)24(35)22(33)20(11-30)41-28)7-8-17-10-18(32)16(3)9-19(17)40-29-27(38)25(36)23(34)21(12-31)42-29/h6-7,9-10,20-38H,4-5,8,11-13H2,1-3H3/b14-7+,15-6-/t20-,21-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1 VYSLXNBFIOHCGI-JKROVWHASA-N OC[C@H]1O[C@@H](OC/C(=C\CC/C(=C/Cc2cc(O)c(cc2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)/C)/C)[C@@H]([C@H]([C@@H]1O)O)O NPC134560 n.a. UNPD23565 C49H80O16 924.5446365 -1.1901 5.09 5.808 16 8 235.68 10 8 65 3 InChI=1S/C49H80O16/c1-22(2)19-25-20-26(42(58-10)62-25)27-13-17-49(9)29-11-12-31-46(5,6)32(15-16-47(31,7)28(29)14-18-48(27,49)8)64-45-41(65-44-40(57)37(54)34(51)24(4)61-44)38(55)35(52)30(63-45)21-59-43-39(56)36(53)33(50)23(3)60-43/h11,19,23-28,30-45,50-57H,12-18,20-21H2,1-10H3/t23-,24-,25-,26-,27-,28-,30+,31-,32-,33-,34-,35+,36+,37+,38-,39+,40+,41+,42-,43+,44-,45-,47+,48-,49+/m0/s1 ZAIDBNLLZLYWGI-JZQOCSGFSA-N CO[C@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)C)C=C(C)C NPC134564 n.a. (9S,9aS)-9a-hydroxy-6-methyl-2-propan-2-yl-9-prop-1-en-2-yl-8,9-dihydro-7H-phenalen-1-one 636645 UNPD4706 C20H24O2 296.17763 1.9157 3.44 4.988 2 1 37.3 2 3 22 0 InChI=1S/C20H24O2/c1-11(2)16-10-14-7-6-13(5)15-8-9-17(12(3)4)20(22,18(14)15)19(16)21/h6-7,10-11,17,22H,3,8-9H2,1-2,4-5H3/t17-,20-/m0/s1 DLCPEPBEODTUSV-PXNSSMCTSA-N CC(=C)[C@@H]1CCc2c3[C@]1(O)C(=O)C(=Cc3ccc2C)C(C)C NPC13457 n.a. MOL005376 C30H52O3 460.3916455 1.591 4.43 8.084 3 2 49.69 1 5 33 1 InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22+,23-,24+,27-,28+,29+,30-/m0/s1 PVLHOJXLNBFHDX-BMTJSWHCSA-N O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@H]3CC[C@]2([C@]2([C@@H]1[C@H](CC2)[C@]1(C)CCCC(O1)(C)C)C)C)(C)C)O NPC134581 n.a. UNPD86088 C22H24O11 464.1318616 -3.5426 2.67 0.038 6 7 186.37 7 3 33 1 InChI=1S/C22H24O11/c1-31-15-7-3-10(8-14(15)26)2-5-12(24)11-4-6-13(25)21(17(11)27)33-22-20(30)19(29)18(28)16(9-23)32-22/h2-8,16,18-20,22-23,25-30H,9H2,1H3/b5-2+/t16-,18-,19+,20-,22+/m1/s1 YJCFSVZBHCWGJL-RSYSGPEXSA-N OC[C@H]1O[C@@H](Oc2c(O)ccc(c2O)C(=O)/C=C/c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC134590 n.a. (1R,5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-en-2-one 442504 UNPD170198 C10H14O 150.1044651 0.9371 2.45 1.465 1 0 17.07 1 2 11 0 InChI=1S/C10H14O/c1-6(2)10-5-8(10)7(3)4-9(10)11/h4,6,8H,5H2,1-3H3/t8-,10+/m0/s1 LTTVJAQLCIHAFV-WCBMZHEXSA-N CC1=CC(=O)[C@@]2([C@H]1C2)C(C)C NPC134603 n.a. 2,4-dimethylheptane 16656 40542 C9H20 128.1565006 0.7876 2.45 5.339 0 0 0 4 0 9 1 InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3 AUKVIBNBLXQNIZ-UHFFFAOYSA-N CCCC(CC(C)C)C NPC134609 n.a. UNPD225628 C13H20O2 208.1463299 0.4168 2.67 1.276 2 1 37.3 0 2 15 0 InChI=1S/C13H20O2/c1-9-4-6-12(2)7-5-10(14)8-11(12)13(9,3)15/h8-9,15H,4-7H2,1-3H3/t9-,12+,13-/m1/s1 FUAIEJHTNGUVMF-JIMOISOXSA-N O=C1CC[C@]2(C(=C1)[C@](C)(O)[C@@H](CC2)C)C NPC134612 n.a. [(2R)-2,3-dihydroxypropyl] (E)-octadec-9-enoate 25021708 UNPD94856 C21H40O4 356.2926598 -3.1418 3.33 7.132 4 2 66.76 19 0 25 2 InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+/t20-/m1/s1 RZRNAYUHWVFMIP-SQUSKLHYSA-N CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](CO)O NPC134616 n.a. (2R,3S,5R,6R)-cyclohexane-1,2,3,4,5,6-hexol 11973225 11080 C6H12O6 180.0633881 -3.0642 1.46 -1.458 6 6 121.38 0 1 12 1 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3?,4?,5-,6+/m1/s1/i1+1/t1?,2-,3-,4-,5+,6?/m0 CDAISMWEOUEBRE-MAQROVEYSA-N O[13CH]1[C@H](O)[C@H](O)C([C@@H]([C@H]1O)O)O NPC134619 n.a. UNPD172352 C20H32O2 304.2402303 0.2467 3.44 4.946 2 2 40.46 1 4 22 0 InChI=1S/C20H32O2/c1-17(13-21)8-4-9-18(2)15(17)7-10-20-11-14(5-6-16(18)20)19(3,22)12-20/h5-6,14-16,21-22H,4,7-13H2,1-3H3/t14-,15-,16+,17-,18-,19-,20+/m1/s1 JBPZDADYJLERCY-MCBVBLDDSA-N OC[C@@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2C=C[C@H](C1)[C@](C3)(C)O)C NPC134667 n.a. UNPD179100 C28H35NO5 465.2515232 -1.6646 3.88 6.493 6 2 91.65 2 5 34 1 InChI=1S/C28H35NO5/c1-18-24-22(17-19-11-7-6-8-12-19)29-26(32)28(24)21(25-27(18,2)34-25)14-10-5-3-4-9-13-20(30)15-16-23(31)33-28/h6-8,10-12,14-16,18,20-22,24-25,30H,3-5,9,13,17H2,1-2H3,(H,29,32)/b14-10+,16-15+/t18-,20+,21-,22-,24-,25-,27+,28+/m0/s1 WHFRGAGFFDXGCA-IZYCEXTPSA-N O=C1/C=C/[C@H](O)CCCCC/C=C/[C@@H]2[C@]3(O1)C(=N[C@H]([C@@H]3[C@H](C)[C@@]1([C@H]2O1)C)Cc1ccccc1)O NPC13467 n.a. 25171260 UNPD145065 C10H12N2O2 192.0898776 -1.2072 2.12 0.172 4 2 52.57 0 3 14 0 InChI=1S/C10H12N2O2/c13-9-2-1-8-7-3-6(4-11-7)5-12(8)10(9)14/h1-2,6-7,11,13H,3-5H2/t6-,7-/m0/s1 AFTDVOKQJZAVLI-BQBZGAKWSA-N Oc1ccc2n(c1=O)C[C@H]1C[C@@H]2NC1 NPC134693 n.a. (2Z,6E,10E)-6,10-dimethyl-12-(5-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid 9802458 ZINC000084153842 C27H36O4 424.2613596 5.1376 3.99 5.587 4 1 71.44 12 1 31 2 InChI=1S/C27H36O4/c1-19(2)9-6-13-23(27(30)31)14-8-12-20(3)10-7-11-21(4)15-16-24-18-25(28)17-22(5)26(24)29/h9-10,14-15,17-18H,6-8,11-13,16H2,1-5H3,(H,30,31)/b20-10+,21-15+,23-14- IKUIJYZNRMQNBM-FWXQPYBBSA-N C/C(=C\CC/C(=C/CC1=CC(=O)C=C(C1=O)C)/C)/CC/C=C(\C(=O)O)/CCC=C(C)C NPC134696 n.a. UNPD180347 C20H28O7 380.1835032 0.5781 2.89 1.85 7 1 91.29 4 4 27 0 InChI=1S/C20H28O7/c1-6-10(2)16(21)24-12-9-19(5,23)20-8-7-18(4,26-27-20)15(20)14-13(12)11(3)17(22)25-14/h7-8,10-15,23H,6,9H2,1-5H3/t10-,11+,12+,13-,14+,15+,18-,19-,20+/m1/s1 HJZVZKYDRKLUIF-UHTKSRHBSA-N CC[C@H](C(=O)O[C@H]1C[C@@](C)(O)[C@]23[C@@H]([C@@H]4[C@@H]1[C@H](C)C(=O)O4)[C@](OO2)(C=C3)C)C NPC1347 n.a. 5200420 C27H43NO2 413.3293796 0.0108 4.1 5.845 3 2 41.49 0 6 30 1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19-,20+,21-,22-,23-,24-,25-,26-,27?/m0/s1 KWVISVAMQJWJSZ-HCNCMGDQSA-N CC1CCC2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NPC134700 n.a. UNPD214071 C35H46O20 786.2582439 -5.6255 3.11 -1.68 16 11 313.44 15 5 55 3 InChI=1S/C35H46O20/c1-48-21-11-15(3-6-18(21)38)4-7-24(41)50-14-23-27(44)31(54-34-30(47)28(45)26(43)22(12-36)52-34)32(55-33-29(46)25(42)20(40)13-51-33)35(53-23)49-9-8-16-2-5-17(37)19(39)10-16/h2-7,10-11,20,22-23,25-40,42-47H,8-9,12-14H2,1H3/t20-,22-,23-,25-,26-,27-,28+,29+,30-,31+,32-,33-,34+,35-/m1/s1 OCSRFYYLDUASCY-JAIVRWGWSA-N OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)C=Cc3ccc(c(c3)OC)O)O[C@H]([C@@H]2O[C@H]2OC[C@H]([C@H]([C@@H]2O)O)O)OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC134717 n.a. (2S)-1-[(2Z)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]pyrrolidin-1-ium-2-carboxylate 71308222 UNPD134189 C14H16N2O6 308.1008362 -4.2845 2.12 -1.372 7 3 129.77 4 2 22 0 InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/t10-,11-/m0/s1 RJIIQBYZGJSODH-QWRGUYRKSA-N OC(=O)[C@@H]1CC(=CC=[N+]2CCC[C@H]2C(=O)O)C=C(N1)C(=O)[O-] NPC13473 n.a. 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 5280781 ZINC000004096693 C22H22O10 446.1212969 -3.386 2.78 0.923 6 5 155.14 5 4 32 0 InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 LFEUICHQZGNOHD-RECXWPGBSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC134730 n.a. [(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate 10531745 UNPD155544 C28H30O15 606.1584703 -4.661 2.89 -0.567 11 7 231.13 9 5 43 2 InChI=1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3/t20-,22-,23+,24-,25+,26-,27+,28-/m1/s1 IJUKPRHUCJJFTO-HMZWGCPASA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)COC(=O)C)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(cc1)O NPC134732 n.a. bicyclo[4.1.0]hepta-1,3,5-triene 138310 C7H6 90.04695019 0.4562 2.23 3.799 0 0 0 0 2 7 0 InChI=1S/C7H6/c1-2-4-7-5-6(7)3-1/h1-4H,5H2 AMSMVCOBCOZLEE-UHFFFAOYSA-N c1ccc2c(c1)C2 NPC134737 n.a. (6S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 86333780 UNPD139534 C29H46O2 426.3497807 1.3397 4.43 9.456 2 1 37.3 5 4 31 1 InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27+,28-,29-/m1/s1 FFKIQLXJMQUBQZ-PCZQUQHRSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)O)C NPC13475 n.a. UNPD125125 C45H72O19 916.4667801 -5.4469 4.32 0.643 19 10 293.21 9 9 64 2 InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-42-39(63-41-37(56)35(54)32(51)27(15-47)60-41)38(33(52)28(16-48)61-42)62-40-36(55)34(53)31(50)26(14-46)59-40/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39-,40+,41+,42-,43+,44-,45-/m1/s1 VGWBUQPQZOSEEG-GHBPLJRJSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@@H]2C[C@H]2[C@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC134756 n.a. MOL007166 C57H94O6 874.7050407 -1.0398 7.07 23.053 6 0 78.9 48 0 63 2 InChI=1S/C57H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-14,16-23,25-30,54H,4-12,15,24,31-53H2,1-3H3/b16-13-,17-14-,21-18-,22-19+,23-20+,28-25-,29-26-,30-27+ FORVDUNWEYFDBK-ZOKFYWQRSA-N CCCCC/C=C\C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C=C\C=C/CCCC)COC(=O)CCCCCCC/C=C\C=C\C=C/CCCC NPC134758 n.a. 16126693 35597 C18H11NO5 321.0637225 -1.2672 2.78 1.869 4 1 73.86 1 5 24 0 InChI=1S/C18H11NO5/c1-22-9-5-10-14(11(20)6-9)15-13-8(2-3-19-16(13)17(10)21)4-12-18(15)24-7-23-12/h2-6,19H,7H2,1H3 MMQCCIZOUVWMTI-UHFFFAOYSA-N COC1=CC(=O)c2c(=C1)c(=O)c1c3c2c2OCOc2cc3cc[nH]1 NPC134763 n.a. (3S,10R,13R)-3,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde 5316087 4092 C23H32O5 388.2249741 -0.8669 3.44 2.238 5 2 83.83 2 5 28 0 InChI=1S/C23H32O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,13,15-19,25,27H,2-9,11-12H2,1H3/t15?,16-,17?,18?,19?,21+,22+,23?/m0/s1 JNTNUSUPTSNMNJ-AYDWAWKWSA-N O=C[C@]12CC[C@@H](CC1CCC1C2CC[C@]2(C1(O)CCC2C1=CC(=O)OC1)C)O NPC134768 n.a. 5-[2-(3-hydroxyphenyl)ethyl]-4,6-bis[(4-hydroxyphenyl)methyl]benzene-1,3-diol 101995286 ZINC000014697263 27986 C28H26O5 442.1780239 -1.2643 3.99 6.36 0 5 101.15 7 4 33 1 InChI=1S/C28H26O5/c29-21-9-4-19(5-10-21)15-25-24(13-8-18-2-1-3-23(31)14-18)26(28(33)17-27(25)32)16-20-6-11-22(30)12-7-20/h1-7,9-12,14,17,29-33H,8,13,15-16H2 WPTSLJNPLKWZDU-UHFFFAOYSA-N Oc1cccc(c1)CCc1c(Cc2ccc(cc2)O)c(O)cc(c1Cc1ccc(cc1)O)O NPC134776 n.a. [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate 5315793 ZINC000085490202 3430 C39H32O14 724.1792057 -3.0914 4.21 5.013 8 6 218.74 12 6 53 3 InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-38(53-34(46)16-6-22-3-11-25(41)12-4-22)36(47)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/b15-5-,16-6+/t32-,36-,37-,38-,39-/m1/s1 DMAQFLQMQDZICP-LMIKHVAYSA-N O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O)/C=C\c1ccc(cc1)O NPC134780 n.a. UNPD84654 C24H29NO10 491.1791461 -3.1938 2.89 -0.19 9 6 169.38 4 5 35 1 InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18+,19+,20-,21+,23+,24-/m1/s1 ODZVWJRTEQQVCO-YVOSWJMZSA-N C=C[C@H]1[C@@H](OC=C2[C@H]1C[C@H]1N(C2=O)CCc2c1cc(O)c(c2)O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O NPC134796 n.a. 2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxychromen-4-one 5315395 ZINC000015119491 22894 C20H16O5 336.0997736 -0.5164 3.11 2.967 1 2 75.99 1 4 25 0 InChI=1S/C20H16O5/c1-20(2)6-5-12-7-11(3-4-16(12)25-20)17-10-15(23)19-14(22)8-13(21)9-18(19)24-17/h3-10,21-22H,1-2H3 GPXYBBZISZKRAH-UHFFFAOYSA-N Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc2c(c1)C=CC(O2)(C)C NPC134798 n.a. (3R)-2,3-dimethoxy-2-methylbutane 89591160 MOL012629 C7H16O2 132.1150298 0.4914 2.01 1.167 2 0 18.46 3 0 9 0 InChI=1S/C7H16O2/c1-6(8-4)7(2,3)9-5/h6H,1-5H3/t6-/m1/s1 JZHIJURQSGWECR-ZCFIWIBFSA-N CO[C@@H](C(OC)(C)C)C NPC13480 n.a. [6-acetyloxy-9-[2-[(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamoyl]phenyl]-9H-xanthen-3-yl] acetate 630456 C44H39NO11 757.2523111 -0.7325 4.98 7.326 6 1 148.41 11 7 56 2 InChI=1S/C44H39NO11/c1-23(46)54-26-12-14-31-37(20-26)56-38-21-27(55-24(2)47)13-15-32(38)41(31)28-9-7-8-10-30(28)44(49)45-34-17-11-25-19-39(51-4)42(52-5)43(53-6)40(25)29-16-18-36(50-3)35(48)22-33(29)34/h7-10,12-16,18-22,34,41H,11,17H2,1-6H3,(H,45,49) GMUDRRFHUVWFSD-UHFFFAOYSA-N COc1ccc2c(cc1=O)C(CCc1c2c(OC)c(c(c1)OC)OC)N=C(c1ccccc1C1c2ccc(cc2Oc2c1ccc(c2)OC(=O)C)OC(=O)C)O NPC134810 n.a. (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid 101923141 UNPD83544 C42H66O14 794.4452568 -1.2618 4.54 6.564 14 8 232.9 7 7 56 3 InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-32(29(47)28(46)31(55-35)33(49)50)56-34-30(48)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26-,27-,28-,29-,30+,31-,32+,34-,35+,39-,40+,41+,42-/m0/s1 WJQOMUVKRDJBGZ-JQALBYGBSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O NPC13483 n.a. methyl icosanoate 14259 ZINC000070455484 40009 C21H42O2 326.3184806 -4.7987 3.55 10.167 2 0 26.3 19 0 23 2 InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h3-20H2,1-2H3 QGBRLVONZXHAKJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)OC NPC134837 n.a. (1R)-1,2-dimethyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol 92466440 UNPD106274 C13H16N2O 216.1262631 -0.4971 2.56 1.5 2 2 39.26 0 3 16 0 InChI=1S/C13H16N2O/c1-8-13-11(5-6-15(8)2)10-4-3-9(16)7-12(10)14-13/h3-4,7-8,14,16H,5-6H2,1-2H3/t8-/m1/s1 AGILGFCOHSGLIT-MRVPVSSYSA-N CN1CCc2c([C@H]1C)[nH]c1c2ccc(c1)O NPC13486 n.a. 2-[(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexyl]acetic acid 10569992 ZINC000039029165 C17H20O8 352.1158176 -1.7011 2.45 1.126 7 5 144.52 6 2 25 0 InChI=1S/C17H20O8/c18-11-4-1-10(2-5-11)3-6-15(22)25-13-8-17(24,9-14(20)21)7-12(19)16(13)23/h1-6,12-13,16,18-19,23-24H,7-9H2,(H,20,21)/b6-3+/t12-,13-,16-,17+/m1/s1 GJZFYEMLDRKGMP-WNWKMIQMSA-N OC(=O)C[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)OC(=O)/C=C/c1ccc(cc1)O)O NPC134879 n.a. 1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethanone 10014817 ZINC000013307086 28608 C13H10OS2 246.0173069 2.1597 2.56 3.63 1 0 73.55 2 2 16 0 InChI=1S/C13H10OS2/c1-3-4-10-5-6-12(15-10)13-8-7-11(16-13)9(2)14/h5-8H,1-2H3 UPOWHCBUDJLAIB-UHFFFAOYSA-N CC#Cc1ccc(s1)c1ccc(s1)C(=O)C NPC13489 n.a. UNPD32785 C25H28O6 424.1885886 0.0612 3.55 3.85 2 0 55.38 6 5 31 0 InChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-8,10-11,18-19,24-25H,9,12-14H2,1-3H3/t18-,19-,24-,25+/m0/s1 WXYFFRZGPDZASV-QXVOXHNYSA-N COc1cc(ccc1OCC=C(C)C)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 NPC134901 n.a. 3,5,5-trimethylcyclopent-2-en-1-one 32240 UNPD156440 C8H12O 124.088815 1.9141 2.23 0.793 1 0 17.07 0 1 9 0 InChI=1S/C8H12O/c1-6-4-7(9)8(2,3)5-6/h4H,5H2,1-3H3 AVXVDNJFGZNVAB-UHFFFAOYSA-N CC1=CC(=O)C(C1)(C)C NPC134909 n.a. 100926172 UNPD85587 C20H28O2 300.2089301 1.6734 3.44 3.819 2 0 34.14 0 4 22 0 InChI=1S/C20H28O2/c1-17(2)13-5-8-20-10-9-18(3,12-20)16(22)11-14(20)19(13,4)7-6-15(17)21/h9-10,13-14H,5-8,11-12H2,1-4H3/t13-,14+,18-,19-,20+/m1/s1 ZUZSPZMYVHKHKO-ALUGONPKSA-N O=C1CC[C@@]2([C@@H](C1(C)C)CC[C@]13[C@H]2CC(=O)[C@@](C3)(C=C1)C)C NPC134947 n.a. (2-methyl-1-phenylpropan-2-yl) formate 61464 MOL010223 C11H14O2 178.0993797 0.7553 2.45 4.57 2 0 26.3 4 1 13 0 InChI=1S/C11H14O2/c1-11(2,13-9-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 CFSCYYFRHIBXMS-UHFFFAOYSA-N O=COC(Cc1ccccc1)(C)C NPC13496 n.a. 3-(4-hydroxyphenyl)-2-oxopropanoate 6971070 31262 C9H8O4 179.0344337 -1.2629 2.01 0.716 3 1 77.43 3 1 13 0 InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 KKADPXVIOXHVKN-UHFFFAOYSA-M O=C(C(=O)O)Cc1ccc(cc1)[O-] NPC134985 n.a. (5E,7E)-3,8,12-trimethyltrideca-5,7,11-triene-3,4-diol 6437622 9009 C16H28O2 252.2089301 2.2031 3 3.847 2 2 40.46 7 0 18 0 InChI=1S/C16H28O2/c1-6-16(5,18)15(17)12-8-11-14(4)10-7-9-13(2)3/h8-9,11-12,15,17-18H,6-7,10H2,1-5H3/b12-8+,14-11+ LYXITZQJPFABBF-ZZAMHKPASA-N CCC(C(/C=C/C=C(/CCC=C(C)C)\C)O)(O)C NPC135000 n.a. ZINC000085643364 C42H46O12 742.2989269 -1.0072 4.76 5.036 4 2 148.44 15 6 54 2 InChI=1S/C42H46O12/c1-47-33-9-7-23(17-35(33)49-3)11-27-21-53-41(45)29(27)13-25-15-31(39(43)37(19-25)51-5)32-16-26(20-38(52-6)40(32)44)14-30-28(22-54-42(30)46)12-24-8-10-34(48-2)36(18-24)50-4/h7-10,15-20,27-30,43-44H,11-14,21-22H2,1-6H3/t27-,28+,29+,30- XYMRYKOVQDOJFH-LPOKLPNDSA-N COc1cc(C[C@@H]2C(=O)OC[C@H]2Cc2ccc(c(c2)OC)OC)cc(c1O)c1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc(c1O)OC NPC135002 n.a. 1-(3-methylphenyl)ethanone 11455 UNPD81643 38839 C9H10O 134.0731649 0.3881 2.34 3.254 1 0 17.07 1 1 10 0 InChI=1S/C9H10O/c1-7-4-3-5-9(6-7)8(2)10/h3-6H,1-2H3 FSPSELPMWGWDRY-UHFFFAOYSA-N Cc1cccc(c1)C(=O)C NPC135010 n.a. ZINC000033902488 C23H32O6 404.2198887 0.3676 3.33 4.074 6 1 89.9 5 3 29 0 InChI=1S/C23H32O6/c1-12(11-29-13(2)24)16-19(25)17-14(28-6)10-15-22(3,4)8-7-9-23(15,5)18(17)21(27)20(16)26/h12,14-15,26H,7-11H2,1-6H3/t12-,14-,15+,23+/m1/s1 FXLBANRZZCQZSC-DDVRHSHMSA-N CO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)C(=C(C2=O)O)[C@@H](COC(=O)C)C)C NPC13502 n.a. 5315789 384 C26H39NO6 461.277738 -1.6898 3.55 2.473 7 0 74.3 7 6 33 0 InChI=1S/C26H39NO6/c1-6-27-12-15-7-8-21(31-5)26-17(15)10-19(24(26)27)25(33-14(3)29)11-20(30-4)16-9-18(26)22(25)23(16)32-13(2)28/h15-24H,6-12H2,1-5H3/t15-,16?,17?,18?,19?,20-,21?,22?,23?,24?,25-,26?/m0/s1 BBSDIDRWIOUQCQ-HERNJSPVSA-N CO[C@H]1C[C@@]2(OC(=O)C)C3C(C1CC3C13C4C2CC1[C@H](CN4CC)CCC3OC)OC(=O)C NPC135020 n.a. 8-(2,6-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one 21721831 29112 C25H26O6 422.1729386 0.9708 3.55 2.804 1 3 96.22 3 4 31 0 InChI=1S/C25H26O6/c1-13(2)8-9-15-23-14(10-11-25(3,4)31-23)22(29)21-18(28)12-19(30-24(15)21)20-16(26)6-5-7-17(20)27/h5-8,10-11,19,26-27,29H,9,12H2,1-4H3 WHHZACYYTYNGSW-UHFFFAOYSA-N CC(=CCc1c2OC(CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1c(O)cccc1O)C NPC135046 n.a. UNPD168606 C19H30O3 306.2194948 -0.398 3.22 2.835 3 2 57.53 0 4 22 0 InChI=1S/C19H30O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15-,16+,17+,18-,19-/m0/s1 AECDEEAQXMHYHE-FXEBDIHOSA-N O[C@H]1C[C@@H]2[C@](C1)(C)C[C@H]([C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2)O NPC135055 n.a. (3aR,5aR,8aR,9aR)-1,5,8-trimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one 102239740 UNPD142847 C15H18O2 230.1306798 1.4623 2.89 2.662 2 0 26.3 0 3 17 0 InChI=1S/C15H18O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h11-14H,1-7H2/t11-,12-,13+,14+/m0/s1 IKRIZEKDIQYHTL-IGQOVBAYSA-N C=C1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CC[C@H]1C(=C)C2 NPC135073 n.a. [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (Z)-2-methylbut-2-enoate 5320810 ZINC000005412728 C19H20O6 344.1259884 1.4115 2.89 2.8 4 1 82.06 3 3 25 0 InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h5-9,16-17,21H,1-4H3/b10-5-/t16-,17-/m1/s1 QPLSCFLMIOADPA-RQJZHBNNSA-N C/C=C(\C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C)/C NPC135076 n.a. [(2S,4aS,4bR,7S,8S,8aR,10aR)-4',5'-diacetyloxy-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2-yl] acetate 10460325 UNPD42507 C33H46O7 554.3243538 2.164 4.32 7.739 4 0 88.13 6 5 40 1 InChI=1S/C33H46O7/c1-18-16-24(37-20(3)34)29(39-22(5)36)23-17-33(40-28(18)23)19(2)10-11-26-31(8)14-13-27(38-21(4)35)30(6,7)25(31)12-15-32(26,33)9/h16,19,25-27H,10-15,17H2,1-9H3/t19-,25-,26+,27-,31-,32+,33-/m0/s1 QYWYPTRFMCEXQU-XGNZJLIISA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@H]([C@]21Cc1c(O2)c(C)cc(c1OC(=O)C)OC(=O)C)C)C)C NPC135088 n.a. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 11557027 C21H20O12 464.0954761 -4.8921 2.45 -0.354 7 8 206.6 4 4 33 1 InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21?/m1/s1 OVSQVDMCBVZWGM-CAWYGJOUSA-N OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC135090 n.a. ZINC000085489186 C6H11NS 129.0612204 1.0562 1.9 1.283 1 0 44.45 4 0 8 0 InChI=1S/C6H11NS/c1-2-3-4-7-5-6-8/h5-6H,2-4H2,1H3/b7-5+ DEHWMQMIKPOPRS-FNORWQNLSA-N CCCC/N=C/C=S NPC135092 n.a. 9798203 UNPD145973 C21H12O5 344.0684735 -1.1938 3.22 3.726 2 1 76.74 1 5 26 0 InChI=1S/C21H12O5/c1-25-20-15-14-16(22)10-6-2-3-7-11(10)18(24)21(14)26-19(15)13-9-5-4-8-12(13)17(20)23/h2-9,23H,1H3 JQFHQCMGGLBEJC-UHFFFAOYSA-N COc1c(O)c2ccccc2c2c1c1C(=O)c3ccccc3C(=O)c1o2 NPC135097 n.a. UNPD227995 C20H24O9 408.1420323 -2.2435 2.67 -0.403 9 4 150.59 0 5 29 0 InChI=1S/C20H24O9/c1-7-4-10(21)12(22)17(3)9(7)5-11-18-6-28-16(25)19(26,15(17)18)8(2)20(18,27)13(23)14(24)29-11/h4,8-9,11-13,15,22-23,26-27H,5-6H2,1-3H3/t8-,9+,11+,12+,13-,15+,17+,18+,19+,20-/m0/s1 HMYJDAYRUWUUAU-MCXBRACTSA-N CC1=CC(=O)[C@H]([C@]2([C@@H]1C[C@H]1OC(=O)[C@@H]([C@@]3([C@]41[C@@H]2[C@@](O)(C(=O)OC4)[C@@H]3C)O)O)C)O NPC135098 n.a. 49866354 22339 C56H42O12 906.2676268 -5.5386 6.3 8.118 0 10 220.76 6 12 68 2 InChI=1S/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H/t44-,45-,46-,49?,50-,53+,55+,56+/m1/s1 VOANMQWFRWOKSM-GIOPIZOPSA-N Oc1ccc(cc1)[C@@H]1C(c2cc(O)cc3c2[C@@H](c2cc(O)cc(c2)O)[C@@H](O3)c2ccc(cc2)O)c2c3[C@H]1[C@H](c1ccc(cc1)O)c1c(O)cc(cc1[C@@H]1c3c(cc2O)O[C@H]1c1ccc(cc1)O)O NPC135107 n.a. 3-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one 24094147 UNPD152125 C28H32O15 608.1741203 -4.8465 2.89 -0.858 10 7 223.29 9 5 43 1 InChI=1S/C28H32O15/c1-37-16-7-15-18(21(32)24(16)38-2)19(30)14(8-39-15)12-3-5-13(6-4-12)42-26-23(34)22(33)20(31)17(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,17,20,22-23,25-27,29,31-36H,9-11H2,1-2H3/t17-,20-,22+,23-,25+,26-,27-,28-/m1/s1 PMQDVDNUZOVYCU-ASMIUSRBSA-N OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)c(c(c3)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC135117 n.a. UNPD25532 C35H41NO14 699.252705 -3.3336 3.66 1.362 11 7 225.14 12 5 50 3 InChI=1S/C35H41NO14/c1-4-19-21(22(33(45)47-3)16-48-34(19)50-35-32(44)31(43)30(42)28(15-37)49-35)13-23-20-14-25(39)24(38)12-18(20)9-10-36(23)29(41)8-6-17-5-7-27(46-2)26(40)11-17/h4-8,11-12,14,16,19,21,23,28,30-32,34-35,37-40,42-44H,1,9-10,13,15H2,2-3H3/b8-6-/t19-,21+,23-,28-,30-,31+,32-,34+,35-/m1/s1 VUSIBFWZLQTQTA-DKUUBSNTSA-N C=C[C@H]1[C@@H](OC=C([C@H]1C[C@H]1N(CCc2c1cc(O)c(c2)O)C(=O)/C=C\c1ccc(c(c1)O)OC)C(=O)OC)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC135131 n.a. (3S,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 441032 C6H12O6 180.0633881 -2.5134 1.46 -1.697 6 5 110.38 1 1 12 0 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 WQZGKKKJIJFFOK-RSVSWTKNSA-N OC[C@H]1OC(O)[C@H]([C@@H]([C@@H]1O)O)O NPC135139 n.a. UNPD120546 C28H42O11 554.2727122 0.0279 3.33 0.476 11 4 169.05 9 2 39 1 InChI=1S/C28H42O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,16,20-24,27,29,31,34-35H,10-12H2,1-8H3/b19-9+,26-14+/t16-,20+,21+,22+,23-,24+,27-/m1/s1 QIVZYHARLWMPFQ-IUTBHLMNSA-N OC/C/1=C\[C@H](O[C@@H](O)C)[C@@H]2C[C@H](O)C(=C(C2(C)C)[C@H](/C(=C(\[C@@H](C[C@@H]1O)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C NPC135151 n.a. (1Z)-1-[(4-phenyldiazenylphenyl)hydrazinylidene]naphthalen-2-one 5809667 C22H16N4O 352.1324111 -0.4287 3.33 8.946 5 1 66.18 4 4 27 1 InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,25H/b24-23?,26-22- HTPQPMPFXUWUOT-SRURNFRUSA-N O=C1C=Cc2c(/C/1=N/Nc1ccc(cc1)N=Nc1ccccc1)cccc2 NPC135154 n.a. 9-hydroxy-7-oxofuro[3,2-g]chromene-4-carbaldehyde 10585521 ZINC000015217465 26690 C12H6O5 230.0215233 -0.5368 2.23 0.822 2 1 76.74 1 3 17 0 InChI=1S/C12H6O5/c13-5-8-6-1-2-9(14)17-12(6)10(15)11-7(8)3-4-16-11/h1-5,15H JZLIADGKTKXZFY-UHFFFAOYSA-N O=Cc1c2ccc(=O)oc2c(c2c1cco2)O NPC135155 n.a. UNPD138687 C17H21NO3 287.1521435 0.1287 2.89 4.226 2 1 51.05 6 2 21 0 InChI=1S/C17H21NO3/c1-3-13(2)11-18-17(19)7-5-4-6-14-8-9-15-16(10-14)21-12-20-15/h4-10,13H,3,11-12H2,1-2H3,(H,18,19)/b6-4+,7-5+/t13-/m1/s1 DDDBNNKSLDKJON-WYIVNXOOSA-N CC[C@H](CN=C(/C=C/C=C/c1ccc2c(c1)OCO2)O)C NPC135172 n.a. [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-8-(hydroxymethyl)-9-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate 10909416 UNPD186960 C65H106O31 1382.671807 -7.8694 5.2 0.933 31 18 491.97 18 11 96 3 InChI=1S/C65H106O31/c1-24(2)27-11-16-65(60(84)96-58-50(82)45(77)40(72)31(91-58)21-85-54-51(83)46(78)52(30(20-67)90-54)94-55-47(79)42(74)37(69)25(3)87-55)18-17-63(7)28(36(27)65)9-10-34-61(5)14-13-35(62(6,23-68)33(61)12-15-64(34,63)8)93-59-53(95-56-48(80)43(75)38(70)26(4)88-56)41(73)32(22-86-59)92-57-49(81)44(76)39(71)29(19-66)89-57/h25-59,66-83H,1,9-23H2,2-8H3/t25-,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55-,56-,57-,58-,59-,61-,62-,63+,64+,65-/m0/s1 WKNXZHOQPHRDKT-RUGHYGOFSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@@H]4[C@@H]4[C@](CC3)(C)[C@]3(C)CC[C@@H]5[C@]([C@H]3CC4)(C)CC[C@@H]([C@@]5(C)CO)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC135174 n.a. UNPD88880 C10H14O2 166.0993797 1.3975 2.34 1.021 2 1 37.3 1 1 12 0 InChI=1S/C10H14O2/c1-7-5-10(2,3)8(6-11)4-9(7)12/h4-6,9,12H,1-3H3/t9-/m0/s1 CHLDALNTQGWQLM-VIFPVBQESA-N O=CC1=C[C@H](O)C(=CC1(C)C)C NPC135182 n.a. 53350138 UNPD201963 35602 C19H16N2O4 336.111007 -1.6498 2.89 2.145 4 1 81.86 2 4 25 0 InChI=1S/C19H16N2O4/c1-21-11-8-9-6-4-5-7-10(9)12-13(11)14(16(22)19(21)23)15(20)18(25-3)17(12)24-2/h4-8H,20H2,1-3H3 DECOIJXMXXMADL-UHFFFAOYSA-N COc1c(OC)c2c3ccccc3cc3c2c(c1N)c(=O)c(=O)n3C NPC135193 n.a. UNPD220823 C38H48O6 600.3450893 4.2062 4.98 8.034 4 2 108.74 10 1 44 1 InChI=1S/C38H48O6/c1-21(2)11-12-26(24(7)8)19-36-20-28-27(17-23(5)6)38(33(36)43,31(41)25-13-14-29(39)30(40)18-25)34(44)37(32(36)42,35(28,9)10)16-15-22(3)4/h11,13-15,17-18,26-28,39-40H,7,12,16,19-20H2,1-6,8-10H3/t26-,27-,28+,36+,37-,38-/m0/s1 PZEUWVRPGGVSMR-NRSGPQQKSA-N CC(=CC[C@]12C(=O)[C@@]3(C[C@@H](C(=C)C)CC=C(C)C)C[C@@H](C2(C)C)[C@@H]([C@@](C1=O)(C3=O)C(=O)c1ccc(c(c1)O)O)C=C(C)C)C NPC135194 n.a. (8E,11E)-octadeca-8,11-dienoic acid 5312487 40953 C18H32O2 280.2402303 -0.9485 3.22 7.865 2 1 37.3 14 0 20 2 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,10-11H,2-6,9,12-17H2,1H3,(H,19,20)/b8-7+,11-10+ WBTBKRBXTLZUJG-ZDVGBALWSA-N CCCCCC/C=C/C/C=C/CCCCCCC(=O)O NPC135196 n.a. 10387952 16762 C27H43NO3 429.3242942 -1.7921 3.99 4.011 4 2 60.77 0 6 31 0 InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22?,23+,25-,26+,27-/m0/s1 IQDIERHFZVCNRZ-BMRAGPBXSA-N O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1C2C[C@@H]2[C@H]1CC[C@@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C NPC135197 n.a. ethyl 1-methylpiperidine-3-carboxylate 97981 26605 C9H17NO2 171.1259288 0.2232 2.12 0.723 3 0 29.54 3 1 12 0 InChI=1S/C9H17NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h8H,3-7H2,1-2H3 VFJJNMLPRDRTCO-UHFFFAOYSA-N CCOC(=O)C1CCCN(C1)C NPC135199 n.a. 2-hydroxy-5-(7-hydroxy-4-oxochromen-3-yl)benzaldehyde 44257227 UNPD65932 4110 C16H10O5 282.0528234 -1.7797 2.67 2.555 2 2 83.83 2 3 21 0 InChI=1S/C16H10O5/c17-7-10-5-9(1-4-14(10)19)13-8-21-15-6-11(18)2-3-12(15)16(13)20/h1-8,18-19H RSDJURKESRJBKH-UHFFFAOYSA-N O=Cc1cc(ccc1O)c1coc2c(c1=O)ccc(c2)O NPC135207 n.a. 2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 45358174 C36H62O9 638.4393836 0.0217 4.43 4.981 9 7 160.07 7 5 45 1 InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23?,24+,25-,26-,27?,28?,29?,30-,31?,33+,34+,35+,36-/m0/s1 RAQNTCRNSXYLAH-PQYCQOKPSA-N OCC1OC(O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)C(C(C1O)O)O NPC135226 n.a. ZINC000095911344 C19H28O3 304.2038448 1.0694 3.22 3.938 3 0 38.83 0 5 22 0 InChI=1S/C19H28O3/c1-16(2)12-7-8-19-9-11(18(4)15(19)22-18)5-6-13(19)17(12,3)10-14(20)21-16/h11-13,15H,5-10H2,1-4H3/t11-,12+,13-,15-,17+,18-,19-/m0/s1 LLKRJRVDKASBCG-DMKLJANJSA-N O=C1OC(C)(C)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@H]3C[C@]1(CC2)[C@H]1O[C@@]31C NPC135232 n.a. (3R,3aR,6aR,8S,9S,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one 12149911 UNPD40412 C15H22O5 282.1467238 -1.2737 2.56 0.67 5 3 86.99 1 3 20 0 InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3/t8-,9+,10-,11+,12+,13+,15+/m1/s1 OHBHGGYGWZIWCX-UOHBJPFUSA-N OC[C@@]1(O)C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2[C@H](C)[C@H](C1)O NPC135238 n.a. 6,7,7-trimethyl-2,3,4,5-tetrahydro-1H-tricyclo[2.2.1.0^{2,6}]heptane 79035 33623 C10H16 136.1252005 0.9365 2.56 4.779 0 0 0 0 1 10 0 InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3 RRBYUSWBLVXTQN-UHFFFAOYSA-N CC12C3C1CC(C2(C)C)C3 NPC135245 n.a. (E)-hexadec-11-en-1-ol 5352278 UNPD119308 C16H32O 240.2453156 -2.2984 3.11 7.163 1 1 20.23 13 0 17 2 InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,17H,2-4,7-16H2,1H3/b6-5+ RHVMNRHQWXIJIS-AATRIKPKSA-N CCCC/C=C/CCCCCCCCCCO NPC135250 n.a. [(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate 11663649 ZINC000085935062 C31H40O7 524.2774036 2.598 4.1 7.478 7 1 99.13 10 3 38 1 InChI=1S/C31H40O7/c1-8-21(5)29(34)37-24-16-20(4)17-25(38-27(33)15-14-23-12-10-9-11-13-23)30(7)26(36-22(6)32)18-31(35,19(2)3)28(24)30/h8-15,17,19,24-26,28,35H,16,18H2,1-7H3/b15-14+,21-8-/t24-,25-,26-,28+,30-,31+/m0/s1 SZOFJDHXUVIJBB-AZZYWZRLSA-N C/C=C(\C(=O)O[C@H]1CC(=C[C@@H]([C@@]2([C@@H]1[C@@](O)(C[C@@H]2OC(=O)C)C(C)C)C)OC(=O)/C=C/c1ccccc1)C)/C NPC135257 n.a. 2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol 5885030 C17H24O9 372.1420323 -2.2917 2.34 -0.417 6 5 138.07 7 2 26 0 InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+ QJVXKWHHAMZTBY-ONEGZZNKSA-N OC/C=C/c1cc(OC)c(c(c1)OC)OC1OC(CO)C(C(C1O)O)O NPC135262 n.a. 56840950 9900 C18H21NO5 331.1419728 -1.6701 2.78 0.403 4 2 71.39 1 5 24 0 InChI=1S/C18H21NO5/c1-22-15-7-18-3-2-4-19(18)8-12(20)10-5-13-14(24-9-23-13)6-11(10)16(18)17(15)21/h5-7,12,16-17,20-21H,2-4,8-9H2,1H3/t12-,16+,17?,18-/m0/s1 SZCHXNLVRKQEGO-VYKCJMCQSA-N COC1=C[C@]23[C@@H](C1O)c1cc4OCOc4cc1[C@H](CN3CCC2)O NPC135267 n.a. 12080814 ZINC000095912718 12470 C29H34O9 526.2202827 -0.3139 3.66 0.412 9 0 114.43 0 8 38 0 InChI=1S/C29H34O9/c1-12-18-20-19(13(2)24(33)34-20)37-29-21(18)26(5,22(12)31)8-9-27(38-29)11-28-15(7-6-14(27)23(29)32)25(3,4)35-16(28)10-17(30)36-28/h6,12-13,15-16,18-21H,7-11H2,1-5H3/t12-,13-,15-,16+,18+,19+,20+,21-,26-,27-,28+,29-/m1/s1 WKRDQUNBIWYNSG-SPYPFQIRSA-N O=C1C[C@H]2[C@]3(O1)C[C@@]14CC[C@@]5([C@@H]6[C@@](O1)(C(=O)C4=CC[C@@H]3C(O2)(C)C)O[C@H]1[C@@H](C)C(=O)O[C@H]1[C@@H]6[C@H](C5=O)C)C NPC135269 n.a. MOL005547 C18H20O9 380.1107322 -2.1011 2.45 0.978 6 4 142.75 8 2 27 0 InChI=1S/C18H20O9/c1-3-10-11(12(17(23)25-2)8-27-18(10)24)4-5-26-16(22)9-6-13(19)15(21)14(20)7-9/h3,6-8,10-11,18-21,24H,1,4-5H2,2H3/t10-,11-,18-/m1/s1 KDGCSTFYBWGBNX-PJYBLOJUSA-N C=C[C@H]1[C@H](O)OC=C([C@@H]1CCOC(=O)c1cc(O)c(c(c1)O)O)C(=O)OC NPC135287 n.a. 6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxypyran-2-one 54722180 UNPD222313 16238 C13H10O5 246.0528234 -0.7249 2.34 1.794 3 3 86.99 2 2 18 0 InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H SGJNQVTUYXCBKH-UHFFFAOYSA-N Oc1cc(C=Cc2ccc(c(c2)O)O)oc(=O)c1 NPC135288 n.a. 1-methoxy-2,4-dimethylbenzene 81221 C9H12O 136.088815 1.2322 2.34 2.998 0 0 9.23 1 1 10 0 InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3 UJCFZCTTZWHRNL-UHFFFAOYSA-N COc1ccc(cc1C)C NPC135294 n.a. (2R,4aS,7R,8aR)-4a-methyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol 14076604 UNPD112291 C15H24O 220.1827154 1.1451 3 4.16 1 1 20.23 1 2 16 0 InChI=1S/C15H24O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h12-14,16H,1,3,5-9H2,2,4H3/t12-,13+,14-,15+/m1/s1 CZFHAODYOVXPIQ-BARDWOONSA-N CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=C)[C@@H](CC2)O)C NPC135295 n.a. [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate 6444285 UNPD32534 C19H20O6 344.1259884 1.4115 2.89 2.8 4 1 82.06 3 3 25 0 InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h5-9,16-17,21H,1-4H3/b10-5+/t16-,17-/m1/s1 QPLSCFLMIOADPA-AVTSYZAUSA-N C/C=C(/C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1O)(C)C)\C NPC135296 n.a. UNPD198086 C30H48O3 456.3603454 2.974 4.43 10.14 3 2 57.53 6 4 33 1 InChI=1S/C30H48O3/c1-19(2)21-10-13-27(4)16-17-29(6)23(26(21)27)8-9-24-28(5,14-12-25(32)33)22(20(3)18-31)11-15-30(24,29)7/h21-24,26,31H,1,3,8-18H2,2,4-7H3,(H,32,33)/t21-,22-,23+,24+,26+,27+,28-,29+,30+/m0/s1 MYYAAEZUXGSBAL-JGFKHHSSSA-N OCC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]1[C@@]2(C)CC[C@@]2([C@@H]1[C@@H](CC2)C(=C)C)C)C NPC135299 n.a. 12309624 UNPD66164 C21H23NO6 385.1525375 -0.734 3 1.709 3 1 67.41 3 5 28 0 InChI=1S/C21H23NO6/c1-23-15-8-11-6-7-22-18-12-4-5-14-20(27-10-26-14)17(12)21(25-3)28-19(18)13(11)9-16(15)24-2/h4-5,8-9,18-19,21-22H,6-7,10H2,1-3H3/t18-,19+,21+/m1/s1 JEUAVYPZVKRQOZ-DYXWJJEUSA-N CO[C@H]1O[C@H]2c3cc(OC)c(cc3CCN[C@@H]2c2c1c1OCOc1cc2)OC NPC135301 n.a. ZINC000070454014 C26H26O12 530.1424263 -2.1355 3 1.406 8 6 200.28 10 3 38 1 InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21+,24?,26? VEBNYMXKXIIGFX-IZXVRLNPSA-N COC(=O)C1(O)C[C@H](OC(=O)/C=C/c2ccc(c(c2)O)O)C([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)O NPC135302 n.a. [(3S)-3-amino-17-(1-aminoethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methanol 5318074 9586 C21H36N2O 332.2827638 -1.7758 3.44 3.242 3 3 72.27 2 4 24 0 InChI=1S/C21H36N2O/c1-13(22)17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-24/h3,13,15-19,24H,4-12,22-23H2,1-2H3/t13?,15-,16?,17?,18?,19?,20?,21?/m0/s1 ZCBATDUBXUJVRC-GHGMZPNKSA-N OCC12CCC3C(C1CCC2C(N)C)CC=C1C3(C)CC[C@@H](C1)N NPC135313 n.a. ZINC000238747691 C18H28O10 404.1682471 -1.1246 2.34 -0.355 10 6 173.98 10 1 28 1 InChI=1S/C18H28O10/c1-9(5-3-4-6-10(2)17(25)26)11(7-13(20)21)27-18-16(24)15(23)14(22)12(8-19)28-18/h3-4,6,9,11-12,14-16,18-19,22-24H,5,7-8H2,1-2H3,(H,20,21)(H,25,26)/b4-3+,10-6+/t9-,11+,12-,14-,15+,16-,18-/m1/s1 WHRWRZSKZMYJOX-GPSLNCNOSA-N OC[C@H]1O[C@@H](O[C@H]([C@@H](C/C=C/C=C(/C(=O)O)\C)C)CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC135321 n.a. 2,3,4,5,6,7,8-heptahydroxyoctanamide 552061 C8H17NO8 255.0954165 -3.7012 1.35 -4.677 9 9 185.69 7 0 17 1 InChI=1S/C8H17NO8/c9-8(17)7(16)6(15)5(14)4(13)3(12)2(11)1-10/h2-7,10-16H,1H2,(H2,9,17) JUCFNBKGLVDIFE-UHFFFAOYSA-N OCC(C(C(C(C(C(C(=N)O)O)O)O)O)O)O NPC135322 n.a. 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carbaldehyde 5320212 ZINC000014775157 15756 C15H8O6 284.032088 -2.1009 2.45 0.85 3 3 111.9 1 3 21 0 InChI=1S/C15H8O6/c16-5-8-10(18)4-7-12(15(8)21)13(19)6-2-1-3-9(17)11(6)14(7)20/h1-5,17-18,21H ZLTPIJXBXKYZKU-UHFFFAOYSA-N O=Cc1c(O)cc2c(c1O)C(=O)c1c(C2=O)c(O)ccc1 NPC135350 n.a. UNPD12073 C46H76O18 916.5031656 -4.6036 4.54 2.032 18 11 287.14 9 9 64 2 InChI=1S/C46H76O18/c1-40(2)26(62-39-34(29(52)22(50)18-59-39)63-38-33(56)31(54)30(53)24(16-47)61-38)9-11-46-19-45(46)13-12-42(5)35(44(7)10-8-27(64-44)41(3,4)57)20(48)15-43(42,6)25(45)14-23(36(40)46)60-37-32(55)28(51)21(49)17-58-37/h20-39,47-57H,8-19H2,1-7H3/t20-,21+,22+,23-,24+,25-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,42+,43-,44+,45-,46+/m0/s1 VSUKWEPXGPQLQI-HIJWGPCJSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@H]([C@@H]2O)O)O[C@H]2CC[C@]34[C@H](C2(C)C)[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC135353 n.a. dodecanal 8194 UNPD5534 31420 C12H24O 184.1827154 -2.6983 2.67 5.708 1 0 17.07 10 0 13 1 InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3 HFJRKMMYBMWEAD-UHFFFAOYSA-N CCCCCCCCCCCC=O NPC135382 n.a. (3S,8R,9S,10R,12S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol 101861833 UNPD154944 C27H43NO2 413.3293796 0.4526 4.1 4.455 3 2 52.82 2 5 30 0 InChI=1S/C27H43NO2/c1-16-5-10-24(28-15-16)17(2)21-8-9-22-20-7-6-18-13-19(29)11-12-26(18,3)23(20)14-25(30)27(21,22)4/h6,16-17,19-23,25,29-30H,5,7-15H2,1-4H3/t16-,17-,19-,20-,21+,22-,23-,25-,26-,27+/m0/s1 DWWGVLXWLZBQTA-BPYQHENFSA-N C[C@H]1CCC(=NC1)[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC135388 n.a. 2-[(3S,5S)-6,10-dimethylspiro[4.5]dec-9-en-3-yl]propan-2-ol 24721116 C15H26O 222.1983655 1.6559 3 4.591 1 1 20.23 1 2 16 0 InChI=1S/C15H26O/c1-11-6-5-7-12(2)15(11)9-8-13(10-15)14(3,4)16/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13-,15+/m0/s1 ICWHTQRTTHCUHW-RGPPAHDHSA-N CC1CCC=C([C@@]21CC[C@@H](C2)C(O)(C)C)C NPC135452 n.a. 3,5,7-trihydroxy-8-[(1R)-1-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]-2-phenylchromen-4-one 46210886 UNPD141009 C25H20O7 432.120903 -1.6867 3.44 5.133 2 4 116.45 5 4 32 1 InChI=1S/C25H20O7/c1-3-15(14-9-10-16(26)19(11-14)31-2)20-17(27)12-18(28)21-22(29)23(30)24(32-25(20)21)13-7-5-4-6-8-13/h3-12,15,26-28,30H,1H2,2H3/t15-/m1/s1 JRFVOMWWESIGRR-OAHLLOKOSA-N C=C[C@@H](c1c(O)cc(c2c1oc(c1ccccc1)c(c2=O)O)O)c1ccc(c(c1)OC)O NPC135457 n.a. (9S,10E,12S,13S,15S,16E)-9,12,13,15-tetrahydroxyoctadeca-10,16-dienoic acid 102339347 C18H32O6 344.2198887 -2.8887 2.78 2.138 6 5 118.22 14 0 24 1 InChI=1S/C18H32O6/c1-2-8-15(20)13-17(22)16(21)12-11-14(19)9-6-4-3-5-7-10-18(23)24/h2,8,11-12,14-17,19-22H,3-7,9-10,13H2,1H3,(H,23,24)/b8-2+,12-11+/t14-,15+,16-,17-/m0/s1 POZILVSYXIGOPV-CASBDKCRSA-N C/C=C/[C@H](C[C@@H]([C@H](/C=C/[C@H](CCCCCCCC(=O)O)O)O)O)O NPC135468 n.a. (4aR,5S,8aR)-3-acetyl-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one 10846585 UNPD54136 C14H20O2 220.1463299 0.112 2.78 3.331 2 0 34.14 1 2 16 0 InChI=1S/C14H20O2/c1-9-5-4-6-11-7-13(16)12(10(2)15)8-14(9,11)3/h8-9,11H,4-7H2,1-3H3/t9-,11+,14+/m0/s1 XNORMQKITMTNGH-DRCTWCGVSA-N CC(=O)C1=C[C@]2(C)[C@@H](C)CCC[C@@H]2CC1=O NPC135479 n.a. UNPD125043 C11H20 152.1565006 2.6343 2.67 5.589 0 0 0 1 1 11 1 InChI=1S/C11H20/c1-9-5-7-10(8-6-9)11(2,3)4/h5,7,9-10H,6,8H2,1-4H3/t9-,10+/m0/s1 GLVKGYRREXOCIB-VHSXEESVSA-N C[C@@H]1CC[C@@H](C=C1)C(C)(C)C NPC135484 n.a. UNPD202171 C20H28O4 332.1987594 1.9823 3.22 2.289 4 1 59.06 0 3 24 0 InChI=1S/C20H28O4/c1-13-7-5-8-19(3,22)9-6-10-20(4)17(24-20)12-15-14(2)18(21)23-16(15)11-13/h6-7,9,15-17,22H,2,5,8,10-12H2,1,3-4H3/b9-6+,13-7+/t15-,16+,17+,19-,20+/m1/s1 QMKCRYHPZVAORM-NXPWRIFJSA-N C/C/1=C\CC[C@@](C)(O)/C=C/C[C@]2([C@H](C[C@H]3[C@H](C1)OC(=O)C3=C)O2)C NPC135494 n.a. UNPD118800 C20H26O4 330.1831093 2.05 3.22 3.252 3 0 56.51 3 3 24 0 InChI=1S/C20H26O4/c1-6-11(2)19(22)24-18-17-12(3)10-23-16(17)9-14-15(21)8-7-13(4)20(14,18)5/h6,10,13-14,18H,7-9H2,1-5H3/b11-6-/t13-,14-,18+,20+/m0/s1 WXXUTDJJIXJPLZ-DHGOMEPGSA-N C/C=C(\C(=O)O[C@@H]1c2c(occ2C)C[C@@H]2[C@@]1(C)[C@@H](C)CCC2=O)/C NPC135503 n.a. UNPD134263 C15H22O2 234.1619799 0.8636 2.89 1.694 2 1 37.3 2 2 17 0 InChI=1S/C15H22O2/c1-9-4-5-12(10(2)8-16)6-14-11(3)15(17)7-13(9)14/h6,9-10,13,16H,4-5,7-8H2,1-3H3/t9-,10+,13+/m0/s1 WBGVSMJTALQZER-OPQQBVKSSA-N OC[C@H](C1=CC2=C(C)C(=O)C[C@@H]2[C@H](CC1)C)C NPC135516 n.a. 4-ethyl-5-methylnonane 519249 C12H26 170.2034508 -0.6596 2.78 7.046 0 0 0 7 0 12 1 InChI=1S/C12H26/c1-5-8-10-11(4)12(7-3)9-6-2/h11-12H,5-10H2,1-4H3 HKUUNAOHRKAJIY-UHFFFAOYSA-N CCCCC(C(CCC)CC)C NPC135519 n.a. UNPD224911 C22H22O4 350.1518092 -0.8517 3.44 5.098 0 3 69.92 6 3 26 1 InChI=1S/C22H22O4/c1-26-19-13-17(9-8-16-4-2-3-5-21(16)24)20(22(25)14-19)12-15-6-10-18(23)11-7-15/h2-7,10-11,13-14,23-25H,8-9,12H2,1H3 AWSCUBRGCVADLN-UHFFFAOYSA-N COc1cc(CCc2ccccc2O)c(c(c1)O)Cc1ccc(cc1)O NPC135523 n.a. 1-benzyl-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrate 53399220 21190 C20H25NO3.C18H21NO.2H2O 327.1834437 0.2393 3.22 3.513 1 0 30.93 5 3 24 0 InChI=1S/C20H25NO3.C18H21NO.2H2O/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14;1-19-11-10-15-13-16(20-2)8-9-17(15)18(19)12-14-6-4-3-5-7-14;;/h5-8,12-13,18H,9-11H2,1-4H3;3-9,13,18H,10-12H2,1-2H3;2*1H2 VIPQOAYDNICQOQ-UHFFFAOYSA-N COc1ccc2c(c1)CCN(C2Cc1ccccc1)C.COc1ccc(cc1)CC1N(C)CCc2c1cc(OC)c(c2)OC.O.O NPC135543 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 10533908 UNPD130839 C48H78O19 958.5137303 -4.3591 4.65 3.969 19 12 315.21 11 8 67 3 InChI=1S/C48H78O19/c1-43(2)13-15-48(42(61)67-40-37(60)34(57)31(54)25(19-50)63-40)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-52)27(44)9-12-47(28,46)6)65-41-38(35(58)32(55)26(20-51)64-41)66-39-36(59)33(56)30(53)24(18-49)62-39/h7,23-41,49-60H,8-21H2,1-6H3/t23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33-,34-,35-,36+,37+,38+,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1 GOIICROVOYDKKG-MVDMGQQISA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC135561 n.a. [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 21597353 ZINC000095627961 C38H40O18 784.2214644 -5.2404 3.66 0.096 12 9 280.82 12 6 56 3 InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+/t25-,26-,30-,31-,33+,34+,35-,36+,37-,38+/m1/s1 WZAXZHIVHPRTIU-IHIXZLSHSA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(c(c2)OC)O)[C@H]([C@@H]([C@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O NPC135585 n.a. [(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate 6325833 17756 C24H26N2O16S 630.1003038 -5.8058 2.01 -3.39 15 8 301.13 9 4 43 2 InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1 OZXPZOHWSFDUDY-RYGANQNKSA-N O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)COS(=O)(=O)O)Oc1cc2C[C@H]([N+](=CC=C3C[C@@H](NC(=C3)C(=O)O)C(=O)O)c2cc1[O-])C(=O)O NPC135594 n.a. 5321020 19029 C25H30O8 458.1940679 -0.0535 3.33 3.349 2 0 81.68 6 4 33 0 InChI=1S/C25H30O8/c1-12-8-15-9-18-23(32-11-31-18)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-17(27-4)22(28-5)25(20)30-7/h9-10,12-13,21H,8,11H2,1-7H3/t12?,13?,21-/m1/s1 GRHNKVUUWRVFMM-LFCMPWLRSA-N COc1cc2[C@H](OC(=O)C)C(C)C(C)Cc3c(c2c(c1OC)OC)c(OC)c1c(c3)OCO1 NPC135602 n.a. (2R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxo-2,3-dihydrochromen-5-olate 25200419 7277 C15H12O6 287.0555631 -2.6085 2.45 0.363 1 3 110.05 1 3 21 0 InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/p-1/t13-/m1/s1 SBHXYTNGIZCORC-CYBMUJFWSA-M [O-]c1cc2O[C@H](CC(=O)c2c(c1)O)c1ccc(c(c1)O)O NPC135606 n.a. UNPD203357 C17H20O5 304.1310737 0.8415 2.78 0.366 5 1 72.83 2 3 22 0 InChI=1S/C17H20O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,12-15,20H,2,7H2,1,3-4H3/t12-,13+,14-,15-,17-/m0/s1 ZUVGPNXZXSQDBI-PFFSRIRZSA-N CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@](C=C2)(C)O)C NPC135618 n.a. UNPD74905 C21H22O7 386.136553 -0.641 3 1.588 2 4 116.45 4 3 28 0 InChI=1S/C21H22O7/c1-10(2)4-6-12-14(23)9-15(24)17-18(25)19(26)20(28-21(12)17)11-5-7-13(22)16(8-11)27-3/h4-5,7-9,19-20,22-24,26H,6H2,1-3H3/t19-,20+/m0/s1 LGBAIPUTDBEARD-VQTJNVASSA-N COc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)cc(c2C(=O)[C@@H]1O)O NPC135624 n.a. MOL007733 C17H24O3 276.1725446 -0.9096 3 5.885 3 2 57.53 4 2 20 1 InChI=1S/C17H24O3/c1-17(2,20)15(16(18)19)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12,15,20H,3-7H2,1-2H3,(H,18,19)/t15-/m0/s1 DYYNYVZOIFWCKN-HNNXBMFYSA-N OC(=O)[C@@H](C(O)(C)C)c1ccc(cc1)C1CCCCC1 NPC135640 n.a. (3R)-3,7-dimethylocta-1,6-diene 10997105 UNPD129146 C10H18 138.1408506 2.9083 2.56 4.681 0 0 0 4 0 10 0 InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3/t10-/m0/s1 FUDNBFMOXDUIIE-JTQLQIEISA-N C=C[C@@H](CCC=C(C)C)C NPC13565 n.a. 3035446 7021 C27H44O3 416.3290453 0.3408 4.1 7.306 3 1 38.69 0 6 30 1 InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17-,18?,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 GMBQZIIUCVWOCD-NRBCCYJRSA-N CC1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CCC3[C@]([C@H]1CC2)(C)CCC(C3)O)C NPC135654 n.a. (2R,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one 46850077 UNPD124537 C14H18O3 234.1255944 0.6112 2.67 1.423 3 2 57.53 2 2 17 0 InChI=1S/C14H18O3/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,15-16H,4-5H2,1-3H3/t9-,13+/m1/s1 QQPCNRKHGFIVLH-RNCFNFMXSA-N OCCc1c(C)cc2c(c1C)C(=O)[C@@H]([C@@H]2O)C NPC135655 n.a. UNPD211900 C34H30O15 678.1584703 -2.5768 3.55 3.046 9 8 257.81 13 4 49 2 InChI=1S/C34H30O15/c35-21-7-1-18(13-24(21)38)4-10-29(41)47-27-16-34(33(45)46,49-31(43)12-6-20-3-9-23(37)26(40)15-20)17-28(32(27)44)48-30(42)11-5-19-2-8-22(36)25(39)14-19/h1-15,27-28,32,35-40,44H,16-17H2,(H,45,46)/t27-,28-,32-,34+/m1/s1 MSKVJEAKVWAQTA-UPHZGLEOSA-N O=C(O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(c(c2)O)O)(C[C@H]([C@H]1O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O NPC135681 n.a. [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 23958169 ZINC000253476388 C29H36O15 624.2054205 -4.2978 3 -0.202 11 9 245.29 11 4 44 3 InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)28(42-13)41-12-20-23(36)27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)26(39)29(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29+/m0/s1 GKRBWXABVALDGQ-GCELSKRESA-N O=C(O[C@@H]1[C@@H](O)[C@H](OCCc2ccc(c(c2)O)O)O[C@@H]([C@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)/C=C/c1ccc(c(c1)O)O NPC135683 n.a. UNPD109420 C42H64O20 888.3990944 -5.4585 3.88 0.326 20 10 310.28 19 6 62 3 InChI=1S/C42H64O20/c1-17(8-9-55-37(53)23-15-57-39(29-19(3)25(45)10-21(23)29)61-41-35(51)33(49)31(47)27(12-43)59-41)6-5-7-18(2)14-56-38(54)24-16-58-40(30-20(4)26(46)11-22(24)30)62-42-36(52)34(50)32(48)28(13-44)60-42/h15-19,21-22,25-36,39-52H,4-14H2,1-3H3/t17-,18+,19-,21-,22-,25+,26+,27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,39+,40+,41+,42+/m1/s1 WNQJURZKPAAZPV-CRWUUHLZSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@H](C)[C@H](C3)O)C(=O)OCC[C@@H](CCC[C@@H](COC(=O)C2=CO[C@H]([C@H]3[C@@H]2C[C@@H](C3=C)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC135692 n.a. UNPD10261 C28H42O5 458.3032244 -0.143 3.99 6.203 5 3 86.99 11 3 33 2 InChI=1S/C28H42O5/c1-20(13-15-29)12-14-27(2)23(19-33-26(32)16-21-8-5-4-6-9-21)17-25(31)28(3)22(18-30)10-7-11-24(27)28/h4-6,8-10,20,23-25,29-31H,7,11-19H2,1-3H3/t20-,23-,24+,25-,27-,28-/m0/s1 KVDRBIDXUWTEJH-NYCRRLSRSA-N OCC[C@H](CC[C@@]1(C)[C@H](COC(=O)Cc2ccccc2)C[C@@H]([C@@]2([C@@H]1CCC=C2CO)C)O)C NPC135694 n.a. [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate 101781230 UNPD203048 C38H40O20 816.2112937 -5.9726 3.44 -0.01 12 10 310.28 12 6 58 3 InChI=1S/C38H40O20/c1-14-27(44)31(48)33(50)37(54-14)53-13-24-29(46)32(49)36(57-25(43)7-4-15-8-22(51-2)28(45)23(9-15)52-3)38(56-24)58-35-30(47)26-20(42)11-17(39)12-21(26)55-34(35)16-5-6-18(40)19(41)10-16/h4-12,14,24,27,29,31-33,36-42,44-46,48-50H,13H2,1-3H3/b7-4+/t14-,24+,27-,29+,31+,32-,33+,36+,37+,38-/m0/s1 KGVQMZGXHDHMNS-VXSNNXCASA-N COc1cc(/C=C/C(=O)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)cc(c1O)OC NPC135697 n.a. dimethyl (2R)-2-hydroxybutanedioate 11062697 ZINC000001648993 38103 C6H10O5 162.0528234 -0.5602 1.57 -0.832 5 1 72.83 5 0 11 0 InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3/t4-/m1/s1 YSEKNCXYRGKTBJ-SCSAIBSYSA-N COC(=O)C[C@H](C(=O)OC)O NPC135705 n.a. [4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6-methoxyphenyl]-phenylmethanone 101746681 ZINC000095918945 20943 C26H32O13 552.1842911 -4.23 2.89 1.161 10 7 204.83 8 4 39 1 InChI=1S/C26H32O13/c1-11-18(29)21(32)23(34)25(36-11)39-24-22(33)20(31)16(10-27)38-26(24)37-13-8-14(28)17(15(9-13)35-2)19(30)12-6-4-3-5-7-12/h3-9,11,16,18,20-29,31-34H,10H2,1-2H3/t11-,16+,18-,20+,21+,22-,23+,24+,25-,26+/m0/s1 YHDYMCMUHNAXIK-QLPIJONESA-N OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)OC)C(=O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC135716 n.a. (4-ethoxyphenyl)methanol 80345 UNPD124283 C9H12O2 152.0837296 -0.2501 2.23 1.755 1 1 29.46 3 1 11 0 InChI=1S/C9H12O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-6,10H,2,7H2,1H3 UKFLLQIRBABMKF-UHFFFAOYSA-N CCOc1ccc(cc1)CO NPC135718 n.a. 2-(4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-en-1-ol 579791 C15H24O 220.1827154 1.2239 3 3.519 1 1 20.23 2 2 16 0 InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h13,16H,2,4-10H2,1,3H3 ITRHZWKEZJYJQO-UHFFFAOYSA-N OCC(=C)C1CCC2(C(=C(C)CCC2)C1)C NPC135743 n.a. 3-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxychromen-4-one 10361658 ZINC000014762985 8551 C21H20O6 368.1259884 -0.222 3.11 2.538 1 3 96.22 4 3 27 0 InChI=1S/C21H20O6/c1-11(2)4-6-13-16(23)9-17(24)19(21(13)26-3)15-10-27-18-8-12(22)5-7-14(18)20(15)25/h4-5,7-10,22-24H,6H2,1-3H3 SSDIPYMSXRNGMZ-UHFFFAOYSA-N COc1c(CC=C(C)C)c(O)cc(c1c1coc2c(c1=O)ccc(c2)O)O NPC135764 n.a. (3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde 101358353 UNPD136596 9097 C46H76O16 884.5133364 -2.1407 4.76 4.054 16 9 254.52 12 7 62 3 InChI=1S/C46H76O16/c1-23(2)9-8-15-46(56,22-48)26-12-16-43(6)25(26)10-11-30-44(43,7)17-13-29-42(4,5)31(14-18-45(29,30)21-47)60-41-38(62-40-36(55)34(53)32(51)24(3)59-40)37(28(50)20-58-41)61-39-35(54)33(52)27(49)19-57-39/h9,21,24-41,48-56H,8,10-20,22H2,1-7H3/t24-,25+,26-,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,43+,44+,45+,46+/m0/s1 GCXPWGOMZLYWLE-PGSPPWFOSA-N OC[C@@]([C@H]1CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C=O)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)C)(CCC=C(C)C)O NPC135781 n.a. 1-(5-acetyl-6-hydroxy-1-benzofuran-2-yl)ethanone 104654 ZINC000005167562 C12H10O4 218.0579088 -1.1222 2.34 1.293 2 1 67.51 2 2 16 0 InChI=1S/C12H10O4/c1-6(13)9-3-8-4-11(7(2)14)16-12(8)5-10(9)15/h3-5,15H,1-2H3 FOXRXAILTBHLQA-UHFFFAOYSA-N CC(=O)c1oc2c(c1)cc(c(c2)O)C(=O)C NPC135797 n.a. MOL007444 C16H13O7 318.0739528 -1.6531 2.45 1.456 5 4 116.45 2 3 23 0 InChI=1S/C16H13O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-5,17-19,21H,6H2,1H3 OTUMVRKRVMAOJQ-UHFFFAOYSA-N COc1cc(ccc1O)C1=C(O)C(=O)C2=C(C=C(C[C]2O1)O)O NPC135808 n.a. 10264902 ZINC000070455009 26551 C15H22O4 266.1518092 1.2571 2.67 1.065 4 1 55.76 1 2 19 0 InChI=1S/C15H22O4/c1-8(2)15-6-5-14(4,18-19-15)12-10(16)7-9(3)11(12)13(15)17/h8-9,13,17H,5-7H2,1-4H3/t9-,13-,14+,15+/m1/s1 BDBRZURCDWHOCK-FHOOGIDHSA-N C[C@@H]1CC(=O)C2=C1[C@@H](O)[C@]1(CC[C@]2(C)OO1)C(C)C NPC135822 n.a. (3S,3aS,5R)-8-(hydroperoxymethyl)-3-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene 11736506 ZINC000085827031 C15H24O2 236.17763 1.6897 2.89 3.665 2 1 29.46 3 2 17 0 InChI=1S/C15H24O2/c1-10(2)12-5-6-13(9-17-16)14-7-4-11(3)15(14)8-12/h11-12,15-16H,1,4-9H2,2-3H3/t11-,12+,15-/m0/s1 OYLVRNLKRWKWJA-ZOWXZIJZSA-N OOCC1=C2CC[C@@H]([C@@H]2C[C@@H](CC1)C(=C)C)C NPC135836 n.a. 2-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol 11064030 UNPD32874 6745 C15H26O 222.1983655 2.2108 3 4.711 1 1 20.23 3 1 16 0 InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m0/s1 GFJIQNADMLPFOW-GUTXKFCHSA-N C=C[C@@]1(C)CC[C@@H](C[C@@H]1C(=C)C)C(O)(C)C NPC135855 n.a. UNPD193330 C26H24O17 608.1013493 -5.193 2.45 -1.545 11 9 287.27 7 5 43 2 InChI=1S/C26H24O17/c27-5-12-18(34)22(20(36)26(40-12)43-23(37)6-1-2-9(28)16(32)15(6)31)42-25(39)8-4-11(30)21-14(8)13-7(24(38)41-21)3-10(29)17(33)19(13)35/h1-3,8,12,14,18,20-22,26-29,31-36H,4-5H2/t8-,12+,14-,18-,20-,21-,22-,26+/m1/s1 FPHXCVVBXYRODS-GJIINYIWSA-N OC[C@@H]1O[C@@H](OC(=O)c2ccc(c(c2O)O)O)[C@@H]([C@@H]([C@@H]1O)OC(=O)[C@@H]1CC(=O)[C@@H]2[C@H]1c1c(C(=O)O2)cc(c(c1O)O)O)O NPC135856 n.a. 5315303 22659 C39H45NO19 831.2585782 -2.93 3.55 0.577 19 3 280.05 12 6 59 2 InChI=1S/C39H45NO19/c1-17-23-9-11-40-13-24(23)33(47)53-15-35(6)25-27(57-32(46)22-10-12-51-14-22)31(56-21(5)44)38(16-52-18(2)41)30(55-20(4)43)26(45)29(58-34(48)36(17,7)49)37(8,50)39(38,59-35)28(25)54-19(3)42/h9-14,17,25-31,45,49-50H,15-16H2,1-8H3/t17?,25?,26?,27?,28?,29?,30?,31?,35?,36?,37-,38?,39?/m0/s1 WNZBIKRVDTUMHY-XZORSWNASA-N CC(=O)OCC12C(OC(=O)C)C(OC(=O)c3cocc3)C3C(C42OC3(C)COC(=O)c2c(C(C(C(=O)OC(C(C1OC(=O)C)O)[C@]4(C)O)(C)O)C)ccnc2)OC(=O)C NPC135857 n.a. UNPD204818 C42H72O13 784.4972924 -0.6816 4.65 4.78 13 9 218.99 9 6 55 2 InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,55-37-33(50)31(48)34(25(19-43)53-37)54-36-32(49)30(47)29(46)21(3)52-36)22-12-15-41(8)28(22)23(44)17-27-39(6)18-24(45)35(51)38(4,5)26(39)13-16-40(27,41)7/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36-,37-,39-,40+,41+,42-/m0/s1 LMKJIPNIZNZWPP-QGWPOZGCSA-N OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)CC[C@@H]3[C@]2(C)C[C@@H](O)[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC135875 n.a. [(4aR,6R,7R,8S,8aR)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 102333427 C30H36O15 636.2054205 -3.8891 3.11 -0.124 11 7 223.29 9 5 45 2 InChI=1S/C30H36O15/c1-13-23(36)24(37)25(38)29(41-13)45-27-26(44-22(35)8-4-14-3-6-17(33)19(9-14)39-2)20(11-31)43-30-28(27)42-21(12-40-30)15-5-7-16(32)18(34)10-15/h3-10,13,20-21,23-34,36-38H,11-12H2,1-2H3/b8-4+/t13-,20+,21?,23-,24+,25+,26+,27-,28+,29-,30+/m0/s1 UJSFZPXZSSCWGS-RBVUEPIFSA-N OC[C@H]1O[C@H]2OCC(O[C@@H]2[C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O NPC1359 n.a. UNPD87699 C38H54O13 718.3564418 -3.1607 4.21 2.85 13 5 201.81 13 7 51 2 InChI=1S/C38H54O13/c1-35-13-10-21(33(45)47-16-6-4-3-5-7-29(41)50-34-32(44)31(43)30(42)26(19-39)49-34)18-37(35,46)15-12-24-23(35)11-14-36(2)25(17-27-38(24,36)51-27)22-8-9-28(40)48-20-22/h8-9,20-21,23-27,30-32,34,39,42-44,46H,3-7,10-19H2,1-2H3/t21-,23+,24-,25-,26-,27-,30-,31+,32-,34+,35-,36-,37+,38-/m1/s1 OZPXMHGGCYJQAI-RHQNKWASSA-N OC[C@H]1O[C@@H](OC(=O)CCCCCCOC(=O)[C@@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]42O[C@@H]4C[C@@H]3c2ccc(=O)oc2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC135909 n.a. (7E,9E,16Z)-18-hydroxyoctadeca-7,9,16-trien-11,13-diyn-4-one 5315548 ZINC000033829991 30690 C18H22O2 270.1619799 2.2814 3.22 3.95 2 1 37.3 8 0 20 0 InChI=1S/C18H22O2/c1-2-15-18(20)16-13-11-9-7-5-3-4-6-8-10-12-14-17-19/h5,7,9,11-12,14,19H,2,10,13,15-17H2,1H3/b7-5+,11-9+,14-12- ZFOBEJMRESDBPQ-XHWFXLNJSA-N CCCC(=O)CC/C=C/C=C/C#CC#CC/C=C\CO NPC135942 n.a. (3aR,5S,8R,8aR,9aR)-8-hydroxy-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one 71573444 UNPD155315 C15H20O3 248.1412445 0.5332 2.78 1.358 3 1 46.53 0 3 18 0 InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1 FRNIMDDQCZHAFA-SCFTVSGOSA-N O=C1O[C@H]2[C@@H](C1=C)C=C1[C@](C2)(C)[C@H](O)CC[C@@H]1C NPC135954 n.a. (Z)-18-hydroxyoctadec-9-enoic acid 5312773 UNPD169392 C18H34O3 298.2507949 -2.8427 3.11 6.427 3 2 57.53 16 0 21 2 InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/b2-1- LQUHZVLTTWMBTO-UPHRSURJSA-N OCCCCCCCC/C=C\CCCCCCCC(=O)O NPC135962 n.a. [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate 16216646 UNPD109681 C41H64O13 764.4346921 -1.9106 4.54 3.649 13 8 215.83 6 7 54 2 InChI=1S/C41H64O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,22-34,42-48,50H,1,9-19H2,2-7H3/t22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,37+,38-,39-,40-,41+/m1/s1 KZGZUWRLLUWUNP-MQMWEIQBSA-N OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C)[C@@]([C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)(C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC135974 n.a. (3S,3aR,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol 11807061 C13H14O5 250.0841235 -1.5784 2.34 0.69 3 1 57.15 1 4 18 0 InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12+,13?/m0/s1 DRUQKRWRXOUEGS-ZKVOIBSNSA-N OC1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2 NPC135987 n.a. (4S)-4-hydroxyoxolan-2-one 7269389 UNPD44834 C4H6O3 102.0316941 -0.5554 1.57 -0.811 3 1 46.53 0 1 7 0 InChI=1S/C4H6O3/c5-3-1-4(6)7-2-3/h3,5H,1-2H2/t3-/m0/s1 FUDDLSHBRSNCBV-VKHMYHEASA-N O[C@H]1CC(=O)OC1 NPC135988 n.a. 54608843 591 C19H26O8 382.1627678 -1.0259 2.67 0.051 8 2 114.82 5 4 27 0 InChI=1S/C19H26O8/c1-9-5-13-18(7-24-10(2)20,6-12(9)26-11(3)21)17(4)15(23)14(22)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12?,13?,14?,15-,16-,17-,18?,19-/m1/s1 WICDLKOHDNRYPM-BTNZBONYSA-N CC(=O)OCC12CC(OC(=O)C)C(=CC1O[C@H]1[C@@]3([C@]2(C)[C@H](O)C1O)CO3)C NPC135994 n.a. MOL005892 C15H24 204.1878008 1.7307 3.11 6.39 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h7,9-10,12-14H,5-6,8H2,1-4H3/t9-,10-,12-,13+,14-/m1/s1 KDDAGEWDPAMROQ-NBUWXKEQSA-N C[C@@H]1CC=C2[C@H]1[C@H]1[C@H](C1(C)C)CC[C@H]2C NPC136029 n.a. (1E,5Z,8S)-1,5-dimethyl-8-prop-1-en-2-ylcyclodeca-1,5-diene 20839485 UNPD127931 41116 C15H24 204.1878008 3.3746 3.11 5.551 0 0 0 1 1 15 1 InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9-/t15-/m0/s1 XMRKUJJDDKYUHV-IVYGQPJVSA-N C/C/1=C\CC/C(=C\C[C@H](CC1)C(=C)C)/C NPC136030 n.a. UNPD125934 C15H26O 222.1983655 0.854 3 4.543 1 1 20.23 0 1 16 0 InChI=1S/C15H26O/c1-10-5-7-14(4)13(2,3)11-6-8-15(14,16)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1 YHYHTHCGKWIVMS-CUZKYEQNSA-N C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)O)C NPC136040 n.a. MOL005286 C42H72O13 784.4972924 -1.2252 4.65 4.147 13 9 218.99 9 6 55 2 InChI=1S/C42H72O13/c1-20(2)11-10-14-42(9,51)22-12-16-40(7)28(22)23(44)17-26-39(6)15-13-27(45)38(4,5)35(39)24(18-41(26,40)8)53-37-34(32(49)30(47)25(19-43)54-37)55-36-33(50)31(48)29(46)21(3)52-36/h11,21-37,43-51H,10,12-19H2,1-9H3/t21-,22-,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34+,35+,36-,37+,39-,40+,41+,42+/m0/s1 AGBCLJAHARWNLA-LVJGBEOWSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@]4([C@H]2C(C)(C)[C@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC136056 n.a. (3S,4S,5S,8S,10S,13R,14S,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 5283648 UNPD101091 C30H50O 426.3861662 2.973 4.65 11.004 1 1 20.23 5 4 31 1 InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h14,19,21-24,26-27,31H,3,9-13,15-18H2,1-2,4-8H3/t21-,22+,23-,24+,26-,27+,28+,29-,30+/m1/s1 FPGXQODNUNHTTC-OTTZFBRQSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C)C NPC136064 n.a. 102313792 UNPD209929 C26H24O12 530.1424263 -4.0134 3 0.489 7 7 175.37 6 5 38 1 InChI=1S/C26H24O12/c1-10(28)15-8-13-20-17(35-15)6-12(29)7-18(20)36-24(11-3-4-14(30)16(5-11)34-2)25(13)38-26-23(33)22(32)21(31)19(9-27)37-26/h3-8,19,21-23,26-27,31-33H,9H2,1-2H3,(H-,29,30)/p+1/t19-,21-,22+,23-,26+/m1/s1 FMUIDSFQRPFABV-YRHADEBDSA-O OC[C@H]1O[C@@H](OC2=C(Oc3c4c2cc([o+]c4cc(c3)O)C(=O)C)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC136065 n.a. 102304203 15147 C21H24O4 340.1674592 -0.2084 3.33 4.581 0 2 58.92 2 3 25 0 InChI=1S/C21H24O4/c1-24-20-17-13-15(19(23)21(20)25-2)9-7-5-3-4-6-8-14-10-11-18(22)16(17)12-14/h3-4,10-13,22-23H,5-9H2,1-2H3/b4-3- DERKWAJDBPHDET-ARJAWSKDSA-N COc1c(O)c2CCC/C=C\CCc3cc(c(c1OC)c2)c(O)cc3 NPC136071 n.a. 71448940 UNPD37707 C47H78O19 946.5137303 -5.1143 4.54 1.789 19 12 307.37 10 9 66 2 InChI=1S/C47H78O19/c1-41(2)26(64-40-35(28(52)21(51)18-60-40)65-39-34(58)32(56)30(54)24(17-49)63-39)9-11-47-19-46(47)13-12-43(5)36(45(7)10-8-27(66-45)42(3,4)59)20(50)15-44(43,6)25(46)14-22(37(41)47)61-38-33(57)31(55)29(53)23(16-48)62-38/h20-40,48-59H,8-19H2,1-7H3/t20-,21+,22-,23+,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36-,37-,38+,39-,40-,43+,44-,45+,46-,47+/m0/s1 FLPVEPQEIRRVKG-SXCMWBRFSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]4(C)CC[C@]43[C@@]3([C@@H]2C(C)(C)[C@H](CC3)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)C4)[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC136073 n.a. UNPD209122 C27H43NO 397.334465 1.0257 4.21 6.751 2 1 32.59 2 5 29 1 InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3/t17-,18-,20-,21+,22+,23+,24+,26-,27+/m0/s1 VRBNGKPRTHBEIQ-KKZJBSMNSA-N C[C@H]1CCC(=NC1)[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC136087 n.a. 441957 22994 C51H80O18 980.5344657 -1.1508 5.09 5.621 18 6 247.82 11 9 69 4 InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1 SPFBVQWRJFUDBB-FYBFSNJASA-N CC(=C[C@@H]1O[C@@]23OC[C@@]4(C2)[C@@H]([C@H]3[C@@](C1)(C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)CC[C@H]1[C@@]4(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)C NPC136088 n.a. 5320739 31850 C51H82O23 1062.524689 -6.5502 4.54 0.919 23 13 355.29 11 10 74 3 InChI=1S/C51H82O23/c1-19-8-13-51(74-44(19)72-47-41(64)38(61)34(57)29(17-53)68-47)20(2)31-27(73-51)15-26-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(26,31)5)66-48-43(71-45-39(62)36(59)32(55)21(3)65-45)42(35(58)30(18-54)69-48)70-46-40(63)37(60)33(56)28(16-52)67-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20?,21?,23+,24?,25?,26?,27?,28-,29-,30-,31?,32+,33?,34?,35?,36?,37+,38+,39?,40?,41?,42+,43?,44?,45+,46+,47+,48-,49+,50+,51?/m1/s1 OPOXPMURKHPEQH-NSSYLOBGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CCC4C3CC[C@]3(C4CC4C3C(C)C3(O4)CC[C@H](C(O3)O[C@@H]3O[C@H](CO)C([C@@H](C3O)O)O)C)C)C2)C)C([C@H](C1O)O[C@@H]1O[C@H](CO)C([C@@H](C1O)O)O)O[C@@H]1OC(C)[C@@H](C(C1O)O)O NPC136099 n.a. (2R,3R,4S,5S,6R)-2-[(1R,3S,4S)-3,4-dihydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 53494102 UNPD202775 C19H34O9 406.2202827 -2.0679 2.56 -0.342 9 7 160.07 5 2 28 1 InChI=1S/C19H34O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11-,12-,13-,14+,15-,16-,18+,19+/m1/s1 SGUOENJPMRQEMJ-MHHOZIMSSA-N OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)[C@@]([C@@](C2)(C)O)(O)/C=C/[C@H](O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC136107 n.a. (5,7-dihydroxy-2,2-dimethylchromen-8-yl)-[3,5-dihydroxy-2-(3-methylbut-2-enyl)phenyl]methanone 509242 4340 C23H24O6 396.1572885 0.6802 3.33 2.895 1 4 107.22 4 3 29 0 InChI=1S/C23H24O6/c1-12(2)5-6-14-16(9-13(24)10-17(14)25)21(28)20-19(27)11-18(26)15-7-8-23(3,4)29-22(15)20/h5,7-11,24-27H,6H2,1-4H3 NHYPUSZEORKJCF-UHFFFAOYSA-N CC(=CCc1c(O)cc(cc1C(=O)c1c(O)cc(c2c1OC(C)(C)C=C2)O)O)C NPC136118 n.a. UNPD1982 C21H38O6 386.2668389 -1.4261 3.11 3.05 6 4 99.38 3 3 27 0 InChI=1S/C21H38O6/c1-11-6-7-15(22)12(2)21(11)9-8-14(10-21)20(4,5)27-19-18(25)17(24)16(23)13(3)26-19/h11-19,22-25H,6-10H2,1-5H3/t11-,12+,13+,14+,15-,16-,17-,18+,19-,21-/m0/s1 YVYUFXNUBVUJMU-RUOXRILLSA-N C[C@H]1O[C@@H](OC([C@@H]2CC[C@]3(C2)[C@@H](C)CC[C@@H]([C@H]3C)O)(C)C)[C@@H]([C@H]([C@H]1O)O)O NPC136119 n.a. (3S,9R,10R)-heptadec-1-en-4,6-diyne-3,9,10-triol 10707741 UNPD146079 C17H26O3 278.1881947 -1.2581 3 3.409 3 3 60.69 9 0 20 0 InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h4,15-20H,2-3,5-7,10,13-14H2,1H3/t15-,16+,17+/m0/s1 RDIMTXDFGHNINN-GVDBMIGSSA-N CCCCCCC[C@H]([C@@H](CC#CC#C[C@H](C=C)O)O)O NPC136129 n.a. 102004768 C20H26O6 362.1729386 -1.5477 3 0.731 6 3 96.22 0 3 26 0 InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14-,15?,16?,18-,19-,20?/m0/s1 WHRDRHNMTIXZNY-IGVYONMTSA-N C=C1[C@@H]2CC[C@@H]3[C@]4(C1=O)C2OC1[C@@]23[C@@H](O)CCC([C@H]2[C@@H](C4(O)O1)O)(C)C NPC136133 n.a. (1S,2R,4aR,6aR,6aS,6bR,8aS,12aS,14bR)-1,2,4a,6a,6b,9,9,12a-octamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene 12302949 UNPD100892 C30H50 410.3912516 2.9387 4.76 13.955 0 0 0 0 5 30 1 InChI=1S/C30H50/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h10,20-21,23-25H,9,11-19H2,1-8H3/t20-,21+,23+,24-,25+,27-,28+,29-,30-/m1/s1 DGXIUFDVYPIXCI-XRBCGWODSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C NPC136146 n.a. [(3S,5S,8S,9R,10S,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate 101841597 UNPD154480 C57H86O19 1074.576331 -4.1399 5.64 5.969 19 5 246.05 16 9 76 3 InChI=1S/C57H86O19/c1-30-49(61)39(65-8)26-46(68-30)75-51-33(4)71-48(28-41(51)67-10)76-52-32(3)70-47(27-40(52)66-9)74-50-31(2)69-45(25-38(50)59)72-37-19-20-53(6)36(24-37)18-21-56(63)42(53)29-43(73-44(60)17-16-35-14-12-11-13-15-35)54(7)55(62,34(5)58)22-23-57(54,56)64/h11-17,30-33,36-43,45-52,59,61-64H,18-29H2,1-10H3/b17-16+/t30-,31-,32-,33-,36+,37+,38+,39-,40-,41-,42-,43-,45+,46+,47+,48+,49-,50-,51-,52-,53+,54-,55-,56+,57-/m1/s1 NWIQAVQUXHUXEE-MXWVNINQSA-N CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@H](C2)CC[C@@]2([C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@]3([C@]2(O)CC[C@@]3(O)C(=O)C)C)O)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C NPC136151 n.a. (2S)-5,7-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 42607933 21424 C20H20O6 356.1259884 -1.1088 3 0.804 2 4 107.22 4 3 26 0 InChI=1S/C20H20O6/c1-10(2)14(22)7-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)11-3-5-12(21)6-4-11/h3-6,8,14,18,21-24H,1,7,9H2,2H3/t14?,18-/m0/s1 BCWBBALYWWRPII-IBYPIGCZSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(CC(C(=C)C)O)c(cc2O)O NPC136165 n.a. [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 10843971 819 C59H96O25 1204.624069 -5.2515 5.2 3.247 25 14 392.59 13 10 84 3 InChI=1S/C59H96O25/c1-24-34(62)38(66)42(70)49(77-24)82-46-29(21-60)79-48(45(73)41(46)69)76-23-30-37(65)40(68)44(72)51(80-30)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)81-52-47(36(64)28(61)22-75-52)83-50-43(71)39(67)35(63)25(2)78-50/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25+,27+,28-,29+,30+,31?,32+,33-,34-,35+,36-,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1 NVSLBOBPSCMMSO-CFLISWOTSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CCC(C[C@@H]4C4=CC[C@H]5[C@@]([C@@]4(CC3)C)(C)CCC3[C@]5(C)CC[C@@H](C3(C)C)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@H](C)[C@H]([C@@H]([C@H]3O)O)O)O)O)(C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC136167 n.a. UNPD49497 C20H28O6 364.1885886 1.2114 3 1.857 6 2 93.06 3 3 26 0 InChI=1S/C20H28O6/c1-6-10(2)17(22)25-16-15-11(3)18(23)26-20(15,24)9-13-7-8-14(21)12(4)19(13,16)5/h6,12-14,16,21,24H,7-9H2,1-5H3/b10-6+/t12-,13+,14-,16+,19+,20-/m0/s1 YOQIGAVHLYFIAF-HVYUIJJMSA-N C/C=C(/C(=O)O[C@@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@H]2[C@@]1(C)[C@@H](C)[C@H](CC2)O)\C NPC136176 n.a. 5,11-dimethyl-6H-pyrido[4,3-b]carbazol-2-ium 5288156 6758 C17H14N2 247.1235235 -0.5803 3.11 3.826 1 2 29.93 0 4 19 0 InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3/p+1 CTSPAMFJBXKSOY-UHFFFAOYSA-O Cc1c2=C[NH+]=CC=c2c(c2c1c1ccccc1[nH]2)C NPC136181 n.a. UNPD196867 C42H53NO16 827.3364346 -4.9878 4.21 0.208 14 5 237.28 10 7 59 1 InChI=1S/C42H53NO16/c1-8-42(52)16-27(31-20(35(42)41(51)53-7)13-21-32(37(31)49)38(50)34-25(46)10-9-24(45)33(34)36(21)48)57-29-14-22(43(5)6)39(18(3)55-29)59-30-15-26(47)40(19(4)56-30)58-28-12-11-23(44)17(2)54-28/h9-10,13,17-19,22,26-30,35,39-40,45-47,49,52H,8,11-12,14-16H2,1-7H3/t17-,18-,19-,22-,26-,27-,28+,29+,30+,35+,39-,40-,42+/m1/s1 STUJMJDONFVTGM-NKKPIGFJSA-N COC(=O)[C@@H]1c2cc3c(c(c2[C@@H](C[C@@]1(O)CC)O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)N(C)C)O[C@H]1C[C@@H](O)[C@@H]([C@H](O1)C)O[C@H]1CCC(=O)[C@H](O1)C)O)C(=O)c1c(C3=O)c(O)ccc1O NPC136184 n.a. (3E)-5-methylhepta-1,3,6-triene 5367027 C8H12 108.0939004 2.0162 2.34 3.761 0 0 0 3 0 8 0 InChI=1S/C8H12/c1-4-6-7-8(3)5-2/h4-8H,1-2H2,3H3/b7-6+ NDRUXLROLQGDNL-VOTSOKGWSA-N C=C/C=C/C(C=C)C NPC136187 n.a. ZINC000095910517 C40H54O 550.4174663 9.0703 5.75 13.315 1 0 17.07 11 2 41 2 InChI=1S/C40H54O/c1-31(19-13-21-33(3)24-26-36-35(5)23-15-28-38(36,6)7)17-11-12-18-32(2)20-14-22-34(4)25-27-37(41)40(10)30-16-29-39(40,8)9/h11-15,17-27H,16,28-30H2,1-10H3/b12-11+,19-13+,20-14+,26-24-,27-25+,31-17+,32-18+,33-21+,34-22+/t40-/m0/s1 ZFQAIKNKCQDPPB-JDRZIIBMSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C/C1=C(C)C=CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C(=O)[C@]1(C)CCCC1(C)C)\C NPC13619 n.a. 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-2-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran 6443299 15127 C40H56O 552.4331164 8.8394 5.75 12.289 1 0 9.23 9 3 41 1 InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-25,29,35-36H,15-16,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+ QWVMSYBGKWZIIE-FZKBJVJCSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C1C=C2C(O1)(C)CCCC2(C)C)/C)/C)/C=C/C=C(/C=C/C1C(=CCCC1(C)C)C)\C NPC136190 n.a. 12304151 UNPD162627 C17H17NO3 283.1208434 -0.5647 2.89 0.904 2 2 58.56 1 4 21 0 InChI=1S/C17H17NO3/c1-21-16-13(20)8-10-4-7-18-12-9-17(15(16)14(10)12)5-2-11(19)3-6-17/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/t12-/m1/s1 BYJAWHGHAOZTGW-GFCCVEGCSA-N COc1c(O)cc2c3c1C1(C=CC(=O)C=C1)C[C@H]3NCC2 NPC136192 n.a. (1R,5S)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol 11859618 18058 C8H15NO 142.1231891 -3.1051 2.12 0.318 1 2 24.67 0 2 10 0 InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8? CYHOMWAPJJPNMW-DHBOJHSNSA-O OC1C[C@@H]2CC[C@H](C1)[NH+]2C NPC136197 n.a. (2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 101787412 ZINC000299817464 C21H32O15 524.1741203 -6.0902 2.12 -4.244 15 9 240.75 7 5 36 2 InChI=1S/C21H32O15/c22-3-7-11(25)13(27)15(29)19(33-7)32-4-8-12(26)14(28)16(30)20(34-8)35-18-9-6(1-2-31-18)10(24)17-21(9,5-23)36-17/h1-2,6-20,22-30H,3-5H2/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17+,18+,19-,20+,21-/m1/s1 DTNSOISBYQKHCS-PHLAQERCSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@@H]4[C@H]3[C@@]3(CO)O[C@H]3[C@H]4O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@H]1O)O)O NPC1362 n.a. UNPD4157 C15H24O2 236.17763 1.8907 2.89 2.352 2 1 37.3 4 1 17 0 InChI=1S/C15H24O2/c1-10(2)6-5-7-11(3)13-9-14(16)12(4)8-15(13)17/h6,12-13,15,17H,3,5,7-9H2,1-2,4H3/t12-,13-,15-/m0/s1 QCVXGVVLXAANDD-YDHLFZDLSA-N CC(=CCCC(=C)[C@@H]1CC(=O)[C@H](C[C@@H]1O)C)C NPC13620 n.a. 101335371 22665 C36H45NO18 779.2636636 -2.3882 3.33 0.688 19 3 266.91 11 5 55 2 InChI=1S/C36H45NO18/c1-16(38)48-15-35-28(52-19(4)41)24(43)27-34(8,47)36(35)26(51-18(3)40)23(25(50-17(2)39)29(35)53-20(5)42)33(7,55-36)14-49-30(44)21-10-9-13-37-22(21)11-12-32(6,46)31(45)54-27/h9-10,13,23-29,43,46-47H,11-12,14-15H2,1-8H3/t23-,24+,25-,26-,27+,28+,29-,32?,33+,34+,35+,36-/m1/s1 YISOUQSWAUFAAP-UPIZLWHOSA-N CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](O)[C@H]3[C@]([C@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CCC(C(=O)O3)(C)O)(C)O NPC136202 n.a. UNPD101526 C42H64O16 824.419436 -2.2503 4.32 5.589 16 9 270.2 8 7 58 3 InChI=1S/C42H64O16/c1-37-13-14-38(2,36(53)54)17-20(37)19-7-8-22-39(3)11-10-23(40(4,18-43)21(39)9-12-42(22,6)41(19,5)16-15-37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h7,20-31,34-35,43-48H,8-18H2,1-6H3,(H,49,50)(H,51,52)(H,53,54)/t20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31-,34+,35-,37-,38+,39+,40+,41-,42+/m0/s1 SLWCVFLNZDOMEZ-FXGNSRPQSA-N OC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@@]1([C@H]2CC=C2[C@]1(C)CC[C@]1([C@H]2C[C@](CC1)(C)C(=O)O)C)C)C)O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O)O)O NPC136203 n.a. UNPD82040 C32H34N2O8 574.231516 -2.1056 3.88 2.112 6 0 111.68 10 5 42 0 InChI=1S/C32H34N2O8/c1-39-21-13-11-19(17-23(21)41-3)27-29(31(37)33-15-7-5-9-25(33)35)28(20-12-14-22(40-2)24(18-20)42-4)30(27)32(38)34-16-8-6-10-26(34)36/h5-6,9-14,17-18,27-30H,7-8,15-16H2,1-4H3/t27-,28-,29-,30- XLBWPRYBCXIRIT-DANJKSSVSA-N COc1cc(ccc1OC)[C@@H]1[C@H]([C@H]([C@@H]1C(=O)N1CCC=CC1=O)c1ccc(c(c1)OC)OC)C(=O)N1CCC=CC1=O NPC136214 n.a. MOL004209 C21H22NO4 353.1627082 0.0841 3.22 2.421 1 1 51.16 3 4 26 0 InChI=1S/C21H22NO4/c1-12-14-5-6-17(23)21(26-4)16(14)11-22-8-7-13-9-18(24-2)19(25-3)10-15(13)20(12)22/h5-6,9-11,23H,7-8H2,1-4H3 BCXFHRCRPYFBNA-UHFFFAOYSA-N COc1cc2c(cc1OC)CCN1[C]2C(=c2c(=C1)c(OC)c(cc2)O)C NPC136232 n.a. (1R)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one 16213045 23605 C10H16O 152.1201151 1.2557 2.45 1.507 1 0 17.07 0 2 11 0 InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10?/m1/s1 LHXDLQBQYFFVNW-PVSHWOEXSA-N O=C1C2(C)CC[C@@H](C1(C)C)C2 NPC136237 n.a. 7-[5-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopenten-1-yl]heptanoic acid 5991461 17939 C20H32O4 336.2300595 -2.536 3.22 3.996 4 2 74.6 13 1 24 1 InChI=1S/C20H32O4/c1-2-3-6-10-18(21)13-12-17-15-19(22)14-16(17)9-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b13-12+ VJLFMTYQUQTBEA-OUKQBFOZSA-N CCCCCC(/C=C/C1CC(=O)C=C1CCCCCCC(=O)O)O NPC136244 n.a. 4-[(1Z)-1-(4-methoxyphenyl)penta-1,4-dien-3-yl]phenol 5319736 14918 C18H18O2 266.1306798 0.5323 3.22 6.149 0 1 29.46 5 2 20 1 InChI=1S/C18H18O2/c1-3-15(16-8-10-17(19)11-9-16)7-4-14-5-12-18(20-2)13-6-14/h3-13,15,19H,1H2,2H3/b7-4- MTYGOTBQCBXZQD-DAXSKMNVSA-N C=CC(c1ccc(cc1)O)/C=C\c1ccc(cc1)OC NPC136248 n.a. 2-(2,3-dimethylbut-3-enyl)-3-ethyl-1,3-dimethylcyclohexene 6427714 C16H28 220.2191009 2.743 3.22 6.309 0 0 0 4 1 16 1 InChI=1S/C16H28/c1-7-16(6)10-8-9-13(4)15(16)11-14(5)12(2)3/h14H,2,7-11H2,1,3-6H3 ZRINCZUYERVHLK-UHFFFAOYSA-N CCC1(C)CCCC(=C1CC(C(=C)C)C)C NPC13625 n.a. propan-1-amine 7852 ZINC000016052656 C3H9N 59.07349929 -0.975 1.68 0.215 1 1 26.02 1 0 4 0 InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3 WGYKZJWCGVVSQN-UHFFFAOYSA-N CCCN NPC136263 n.a. 5315953 3809 C16H25NO2 263.188529 -1.6415 2.89 1.93 3 1 40.54 0 4 19 0 InChI=1S/C16H25NO2/c1-11-8-12-9-14(18)16(19)5-3-7-17-6-2-4-13(12)15(16,17)10-11/h11-13,19H,2-10H2,1H3 ALARRFUNNZTEFS-UHFFFAOYSA-N CC1CC2CC(=O)C3(C4(C1)C2CCCN4CCC3)O NPC136268 n.a. 5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one 14604080 UNPD175240 C21H20O6 368.1259884 -0.222 3.11 2.538 1 3 96.22 4 3 27 0 InChI=1S/C21H20O6/c1-11(2)4-6-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(26-3)8-16(13)22/h4-5,7-10,22-24H,6H2,1-3H3 STFVTZQCNYBLNE-UHFFFAOYSA-N COc1ccc(c(c1)O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C NPC136275 n.a. methyl (1R,2R,3S,3aR,8bS)-1-acetyloxy-3a-(1,3-benzodioxol-5-yl)-8b-hydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate 10697870 UNPD85860 C30H28O10 548.1682471 -1.9865 3.66 4.761 5 1 118.98 8 6 40 0 InChI=1S/C30H28O10/c1-16(31)39-27-24(28(32)36-4)25(17-8-6-5-7-9-17)30(18-10-11-20-21(12-18)38-15-37-20)29(27,33)26-22(35-3)13-19(34-2)14-23(26)40-30/h5-14,24-25,27,33H,15H2,1-4H3/t24-,25-,27-,29+,30+/m1/s1 LKTVHWYLAFQHAX-KKPOPCGDSA-N COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2([C@]([C@@H]1OC(=O)C)(O)c1c(O2)cc(cc1OC)OC)c1ccc2c(c1)OCO2 NPC136280 n.a. 100969537 UNPD176989 C11H17N3O7 303.1066499 -3.7897 1.57 -1.902 10 8 175.36 1 3 21 1 InChI=1S/C11H17N3O7/c12-9-13-7(18)3-1-10(20,2-15)6-4(16)11(3,14-9)5(17)8(19)21-6/h3-7,15-18,20H,1-2H2,(H3,12,13,14)/t3-,4-,5-,6+,7-,10-,11-/m1/s1 MUWJNPOMZLQMND-YPAKJVKUSA-N OC[C@]1(O)C[C@@H]2[C@@H](O)NC(=N)N[C@]32[C@@H]([C@@H]1OC(=O)[C@H]3O)O NPC136281 n.a. 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium 5280385 UNPD188130 19901 C16H23NO5 310.1654479 -1.4077 2.56 0.77 2 1 64.99 8 1 22 0 InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 HUJXHFRXWWGYQH-UHFFFAOYSA-O COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(c1O)OC NPC1363 n.a. [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 5315597 ZINC000033830035 2893 C21H22O10 434.1212969 -2.8578 2.67 1.294 6 6 166.14 7 3 31 1 InChI=1S/C21H22O10/c22-10-16-18(27)19(28)20(21(30-16)29-13-5-3-12(23)4-6-13)31-17(26)8-2-11-1-7-14(24)15(25)9-11/h1-9,16,18-25,27-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1 SAHZOJQMDIDFST-CTPWMPFQSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)/C=C/c1ccc(c(c1)O)O NPC13630 n.a. N-[(4-methoxyphenyl)methylidene]hydroxylamine 94712 C8H9NO2 151.0633285 -0.2023 2.01 2.246 0 1 41.82 2 1 11 0 InChI=1S/C8H9NO2/c1-11-8-4-2-7(3-5-8)6-9-10/h2-6,10H,1H3 FXOSHPAYNZBSFO-UHFFFAOYSA-N COc1ccc(cc1)C=NO NPC136303 n.a. 21157981 C31H52O 440.4018163 2.633 4.76 12.365 1 1 20.23 5 5 32 1 InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30?,31?/m1/s1 BDHQMRXFDYJGII-XPNRYQHYSA-N C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC13[C@H]2CC[C@@H]2C3(C1)CC[C@@H](C2(C)C)O)C)C NPC136317 n.a. 11972513 C17H22O7 338.136553 -1.1799 2.56 0.165 7 1 97.89 2 5 24 0 InChI=1S/C17H22O7/c1-6-9-8(21-7(2)18)5-15(3,20)17-11(10(9)22-14(6)19)16(4)12(23-16)13(17)24-17/h6,8-13,20H,5H2,1-4H3/t6?,8-,9+,10?,11-,12-,13+,15+,16+,17-/m0/s1 YJXMJQURAAYEHM-BCPBVQEBSA-N CC(=O)O[C@H]1C[C@@](C)(O)[C@@]23[C@@H](C4[C@@H]1C(C)C(=O)O4)[C@@]1([C@H]([C@H]3O2)O1)C NPC136331 n.a. (3S,5R,10S,13S,14S,17S)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol 21629619 12125 C30H48O2 440.3654308 2.8727 4.54 8.761 2 2 40.46 4 4 32 1 InChI=1S/C30H48O2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h9,11,14,16,20-21,24-25,31-32H,10,12-13,15,17-19H2,1-8H3/b16-9+/t20-,21+,24+,25+,28-,29+,30-/m1/s1 LSUPOESQARLSMN-PVLXGJMFSA-N C[C@@H]([C@@H]1CC[C@]2([C@@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C/C=C/C(O)(C)C NPC136344 n.a. 443455 UNPD113572 C20H26O6 362.1729386 -0.6584 3 2.009 6 3 111.9 3 4 26 0 InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 JZBLVVPDEDCVQA-SQLMURCQSA-N O=C[C@]12CC[C@@H]([C@@]([C@H]2[C@@H]([C@]23[C@H]1CC[C@H](C2)C(=C)C3)C(=O)O)(C)C(=O)O)O NPC136356 n.a. 9H-pyrido[3,4-b]indole 11229030 15743 C11H8N2 168.0687483 -0.4204 2.45 2.471 2 1 28.68 0 3 13 0 InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H/i7+2 AIFRHYZBTHREPW-WGGUOBTBSA-N c1ccc2c(c1)[nH]c1c2ccn[14cH]1 NPC136360 n.a. (3-methoxy-9,10-dioxoanthracen-1-yl) acetate 21679724 ZINC000059588848 C17H12O5 296.0684735 -0.6606 2.78 2.985 3 0 69.67 3 3 22 0 InChI=1S/C17H12O5/c1-9(18)22-14-8-10(21-2)7-13-15(14)17(20)12-6-4-3-5-11(12)16(13)19/h3-8H,1-2H3 HNMHRPAXQIQISF-UHFFFAOYSA-N COc1cc(OC(=O)C)c2c(c1)C(=O)c1c(C2=O)cccc1 NPC136365 n.a. 101265704 UNPD54038 3378 C21H34O9 430.2202827 -2.4225 2.78 0.185 9 5 145.91 4 4 30 0 InChI=1S/C21H34O9/c1-19(2,29-17-16(26)15(25)14(24)11(9-22)28-17)10-4-7-21-12(8-10)20(3,30-18(21)27)6-5-13(21)23/h10-17,22-26H,4-9H2,1-3H3/t10-,11-,12+,13+,14-,15+,16-,17+,20+,21+/m1/s1 ZJKAPNQKNPVKFU-HDTGJPFJSA-N OC[C@H]1O[C@@H](OC([C@@H]2CC[C@]34[C@@H](C2)[C@](C)(CC[C@@H]3O)OC4=O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC136367 n.a. (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 10677318 UNPD140141 32473 C48H78O18 942.5188157 -2.7731 4.76 4.483 18 11 294.98 8 8 66 2 InChI=1S/C48H78O18/c1-20-27(50)29(52)33(56)40(61-20)65-35-30(53)28(51)23(19-49)62-41(35)66-36-32(55)31(54)34(39(59)60)64-42(36)63-26-13-14-46(7)24(44(26,4)5)12-15-48(9)25(46)11-10-21-22-18-43(2,3)37(57)38(58)45(22,6)16-17-47(21,48)8/h10,20,22-38,40-42,49-58H,11-19H2,1-9H3,(H,59,60)/t20-,22-,23+,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,40-,41-,42+,45+,46-,47+,48+/m0/s1 UBIHLMUFNHVLEY-WPMIPCGXSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@H]([C@H]2O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC136369 n.a. (9S,12R)-9,12-dihydroxyhexadec-10-ynoic acid 24800368 UNPD53829 C16H28O4 284.1987594 -3.1767 2.78 3.566 4 3 77.76 11 0 20 1 InChI=1S/C16H28O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h14-15,17-18H,2-11H2,1H3,(H,19,20)/t14-,15+/m1/s1 VAEJVKIWYRYFDG-CABCVRRESA-N CCCC[C@H](C#C[C@H](CCCCCCCC(=O)O)O)O NPC1364 n.a. 3886 C32H44N2O8 584.3097664 -2.6202 3.88 3.018 10 3 130.28 8 7 42 0 InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35) NWBWCXBPKTTZNQ-UHFFFAOYSA-N CCN1CC2(CCC(C34C1C(CC23)C1(O)CC(C2CC4C1(O)C2OC)OC)OC)OC(=O)c1ccccc1N=C(O)C NPC136407 n.a. 2-amino-1-phenylethanol 1000 C8H11NO 137.084064 -1.249 2.12 1.67 2 2 46.25 2 1 10 0 InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 ULSIYEODSMZIPX-UHFFFAOYSA-N NCC(c1ccccc1)O NPC136409 n.a. 5458876 C15H22O5 282.1467238 0.8012 2.56 3.039 5 0 53.99 0 3 20 0 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15?/m1/s1 BLUAFEHZUWYNDE-GEURJLFFSA-N O=C1O[C@@H]2OC3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3 NPC136431 n.a. 49769200 C19H28O8 384.1784179 0.4477 2.67 2.925 8 1 100.52 5 3 27 0 InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10?,11-,12+,13+,16?,17?,18+,19?/m1/s1 FIHJKUPKCHIPAT-RUYKMDFCSA-N OC(=O)CCC(=O)OC1OC2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CCC4C)OO3 NPC136434 n.a. 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate 5497163 UNPD168852 21968 C57H104O6 884.783291 -6.6092 7.07 25.156 6 0 78.9 53 0 63 2 InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27- PHYFQTYBJUILEZ-IUPFWZBJSA-N CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC NPC136446 n.a. 5317384 7928 C20H25NO3 327.1834437 0.3157 3.22 2.011 2 0 30.93 3 4 24 0 InChI=1S/C20H25NO3/c1-22-16-7-6-15-8-10-21-9-4-5-14-11-18(23-2)19(24-3)12-17(14)20(15,21)13-16/h6-8,11-12,16H,4-5,9-10,13H2,1-3H3/t16-,20?/m1/s1 FCYJGRFDMUVIHS-QRIPLOBPSA-N CO[C@@H]1C=CC2=CCN3C2(C1)c1cc(OC)c(cc1CCC3)OC NPC136464 n.a. UNPD186138 C41H62O19 858.3885298 -5.6076 3.88 -1.241 19 10 301.05 10 8 60 2 InChI=1S/C41H62O19/c1-17-35(60-38-33(51)30(48)28(46)25(59-38)15-55-36-32(50)29(47)27(45)24(13-42)58-36)31(49)34(52)37(56-17)57-20-5-9-40(16-43)19(12-20)3-4-23-22(40)6-8-39(2)21(7-10-41(23,39)53)18-11-26(44)54-14-18/h11,16-17,19-25,27-38,42,45-53H,3-10,12-15H2,1-2H3/t17-,19-,20-,21+,22-,23-,24+,25+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36+,37-,38-,39+,40+,41-/m0/s1 RXFMCOJBKQMRRX-PZWJQCECSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](C)O[C@H]([C@@H]([C@@H]3O)O)O[C@H]3CC[C@]4([C@H](C3)CC[C@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C=O)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC13648 n.a. UNPD121615 C50H63BrO16 998.329948 -1.3501 5.09 7.295 15 4 223.04 9 8 67 2 InChI=1S/C50H63BrO16/c1-24-33(51)18-19-36(60-6)40(24)46(57)64-37-22-39(61-26(3)41(37)53)65-42-27(4)62-38(21-34(42)52)63-35-15-11-14-32-30(35)17-16-29-13-10-8-7-9-12-28-20-31(45(55)56)25(2)50(23-28)44(54)43(47(58)67-50)66-48(59)49(29,32)5/h9,12,16-20,25-30,32,34-35,37-39,41-42,52-54H,7-8,10-11,13-15,21-23H2,1-6H3,(H,55,56)/b12-9+/t25-,26+,27+,28+,29+,30-,32+,34+,35-,37+,38-,39-,41+,42+,49+,50+/m0/s1 UWEIHQKISYRTAC-ZQRLFUNQSA-N COc1ccc(c(c1C(=O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CCC[C@@H]3[C@@H]2C=C[C@@H]2[C@@]3(C)C(=O)OC3=C(O)[C@@]4(OC3=O)C[C@H](/C=C/CCCC2)C=C([C@@H]4C)C(=O)O)O[C@@H]([C@H]1O)C)C)Br NPC136486 n.a. UNPD226634 C30H34O6 490.2355388 2.203 4.1 5.055 1 3 96.22 6 4 36 1 InChI=1S/C30H34O6/c1-17(2)7-6-8-18(3)9-10-20-19(11-12-22(31)28(20)33)24-15-23(32)27-26(35-24)16-25-21(29(27)34)13-14-30(4,5)36-25/h7,9,11-14,16,24,31,33-34H,6,8,10,15H2,1-5H3/t24-/m0/s1 NWOAUZRIIYJJIS-DEOSSOPVSA-N CC(=CCc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)C=CC(O1)(C)C)CCC=C(C)C NPC136502 n.a. UNPD89241 C30H42O10 562.2777975 -1.6197 3.66 1.453 10 3 140.98 3 7 40 0 InChI=1S/C30H42O10/c1-15-10-24(38-16(2)31)30(35)26(37-15)39-22-12-18-4-5-21-20(28(18,33)13-23(22)40-30)6-8-27(3)19(7-9-29(21,27)34)17-11-25(32)36-14-17/h11,15,18-24,26,33-35H,4-10,12-14H2,1-3H3/t15-,18+,19-,20+,21-,22-,23-,24+,26+,27-,28-,29+,30+/m1/s1 NCLNYNGGTWLDPZ-WWUHGJKLSA-N CC(=O)O[C@H]1C[C@@H](C)O[C@@H]2[C@@]1(O)O[C@@H]1C[C@@]3(O)[C@H](C[C@H]1O2)CC[C@@H]1[C@@H]3CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C NPC136514 n.a. (1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol 21772452 UNPD173181 C40H56O2 568.428031 8.4896 5.64 10.564 2 2 40.46 10 2 42 1 InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m0/s1 JKQXZKUSFCKOGQ-ANDPMPNWSA-N O[C@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@@H](CC1(C)C)O)\C)\C)/C)/C)C NPC136520 n.a. 101235459 UNPD104489 12725 C33H45NO7 567.3196028 -2.6845 4.21 4.469 8 2 97.69 9 7 41 0 InChI=1S/C33H45NO7/c1-5-34-17-31(18-38-2)14-13-23(40-4)33-21-15-20-22(39-3)16-32(37,26(30(33)34)27(36)29(31)33)25(21)28(20)41-24(35)12-11-19-9-7-6-8-10-19/h6-12,20-23,25-30,36-37H,5,13-18H2,1-4H3/b12-11+/t20-,21-,22+,23+,25-,26+,27+,28+,29-,30-,31+,32-,33+/m1/s1 KGCMWLBLWOQEPL-ALVJYROXSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](O)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)/C=C/c2ccccc2)[C@H](C1)OC)O)OC NPC136531 n.a. 4-[(2R,5R)-5-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dihydrofuran-2-yl]phenol 25775479 UNPD210285 C18H18O3 282.1255944 0.1851 3.11 2.942 1 2 49.69 2 3 21 0 InChI=1S/C18H18O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-10,17-20H,1-2H3/t17-,18-/m0/s1 QLSUUELDMMCCEI-ROUUACIJSA-N CC1=C(C)[C@H](O[C@@H]1c1ccc(cc1)O)c1ccc(cc1)O NPC136534 n.a. 565584 C15H24O 220.1827154 0.726 3 5.888 1 0 17.07 1 3 16 1 InChI=1S/C15H24O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h9-13H,4-8H2,1-3H3 PBMHTGOFWRRJFS-UHFFFAOYSA-N O=CC1C2CCC3C1(C)CCCC(C23)(C)C NPC136545 n.a. 6,8-dimethoxy-9-methylfuro[2,3-b]quinolin-4-one 3083609 ZINC000015222544 11515 C14H13NO4 259.0844579 -0.406 2.45 1.38 2 0 51.91 2 3 19 0 InChI=1S/C14H13NO4/c1-15-12-10(6-8(17-2)7-11(12)18-3)13(16)9-4-5-19-14(9)15/h4-7H,1-3H3 FXHBKLQQNAGNJN-UHFFFAOYSA-N COc1cc(OC)cc2c1n(C)c1c(c2=O)cco1 NPC136547 n.a. (NE)-N-(3-phenylcyclohex-2-en-1-ylidene)hydroxylamine 9577267 2345 C12H13NO 187.099714 -0.2472 2.56 4.279 0 1 32.59 1 2 14 0 InChI=1S/C12H13NO/c14-13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-3,5-6,9,14H,4,7-8H2/b13-12+ QSMFHIJSESUHFA-OUKQBFOZSA-N O/N=C/1\CCCC(=C1)c1ccccc1 NPC136555 n.a. 519545 33147 C15H24O 220.1827154 1.3931 3 4.41 1 1 20.23 1 3 16 0 InChI=1S/C15H24O/c1-10-6-7-15-8-12(10)14(3,9-16)13(15)5-4-11(15)2/h6,11-13,16H,4-5,7-9H2,1-3H3 PPTXKCYXNDLKTQ-UHFFFAOYSA-N OCC1(C)C2CC3(C1CCC3C)CC=C2C NPC136556 n.a. (6R,7S,8S)-8-[4-[(1S,2R)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol 53359464 UNPD202047 C30H36O7 508.2461035 -1.1534 3.99 5.766 1 3 97.61 8 4 37 1 InChI=1S/C30H36O7/c1-16-11-21-14-27(35-5)24(32)15-22(21)29(17(16)2)19-8-10-25(28(12-19)36-6)37-18(3)30(33)20-7-9-23(31)26(13-20)34-4/h7-10,12-18,29-33H,11H2,1-6H3/t16-,17+,18-,29+,30-/m1/s1 RTEFJNPAHOVWCX-ZPPPOKMDSA-N COc1cc(ccc1O[C@@H]([C@H](c1ccc(c(c1)OC)O)O)C)[C@@H]1[C@@H](C)[C@H](C)Cc2c1cc(O)c(c2)OC NPC136558 n.a. 2-(2-carboxy-5-hydroxyanilino)-4-hydroxybenzoic acid 441562 ZINC000000897509 5371 C14H11NO6 289.0586371 -1.8206 2.23 1.894 5 5 127.09 4 2 21 0 InChI=1S/C14H11NO6/c16-7-1-3-9(13(18)19)11(5-7)15-12-6-8(17)2-4-10(12)14(20)21/h1-6,15-17H,(H,18,19)(H,20,21) SVZLTRRSGWXPBL-UHFFFAOYSA-N Oc1ccc(c(c1)Nc1cc(O)ccc1C(=O)O)C(=O)O NPC136571 n.a. (6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethylcyclohexene 76960323 ZINC000064622167 C40H56 536.4382018 10.9291 5.86 15.113 0 0 0 13 1 40 2 InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-30,39H,13,17,21,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+/t39-/m1/s1 WGIYGODPCLMGQH-MZWXFFAQSA-N C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@H]1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C NPC136600 n.a. UNPD74117 C28H44O 396.339216 2.2555 4.43 9.499 1 1 20.23 4 4 29 1 InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25+,26-,27+,28+/m0/s1 DNVPQKQSNYMLRS-OAHPLXICSA-N O[C@H]1CC[C@@]2(C(=CC=C3[C@@H]2CC[C@]2([C@@H]3CC[C@@H]2[C@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C NPC136633 n.a. 4-amino-3-methoxyphenol 19818056 UNPD61400 C7H9NO2 139.0633285 -1.262 1.9 0.359 1 2 55.48 1 1 10 0 InChI=1S/C7H9NO2/c1-10-7-4-5(9)2-3-6(7)8/h2-4,9H,8H2,1H3 SXJQUUPSLJTKKT-UHFFFAOYSA-N COc1cc(O)ccc1N NPC136635 n.a. tetracos-15-enoate 53427632 C24H46O2 365.3419557 -4.7485 3.88 11.125 2 0 40.13 21 0 26 2 InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1 GWHCXVQVJPWHRF-UHFFFAOYSA-M CCCCCCCCC=CCCCCCCCCCCCCCC(=O)[O-] NPC136648 n.a. (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 24823045 UNPD160265 C30H26O12 578.1424263 -5.1813 3.44 0.165 2 10 220.76 3 6 42 1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29+/m0/s1 XFZJEEAOWLFHDH-HNTGQZGLSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC136651 n.a. 11811636 UNPD164685 C22H32O7 408.2148034 -0.401 3.11 0.477 7 3 116.59 2 4 29 0 InChI=1S/C22H32O7/c1-9-7-21-18(26)10(2)8-22(21,29-21)19(27)11(3)17(28-12(4)23)14-13(20(14,5)6)16(25)15(9)24/h7,10-11,13-18,24-26H,8H2,1-6H3/b9-7+/t10-,11-,13+,14-,15+,16+,17+,18-,21-,22-/m0/s1 JFZZVNOEGLOJCR-QBHJQEFYSA-N CC(=O)O[C@@H]1[C@H](C)C(=O)[C@]23C[C@@H]([C@@H]([C@@]3(O2)/C=C(/[C@H]([C@@H]([C@H]2[C@@H]1C2(C)C)O)O)\C)O)C NPC136671 n.a. UNPD14286 C30H50 410.3912516 8.4897 4.76 11.606 0 0 0 14 0 30 2 InChI=1S/C30H50/c1-10-30(22-21-25(4)5)29(9)23-28(8)17-12-11-16-26(6)19-14-20-27(7)18-13-15-24(2)3/h10,15-17,20-21,29H,11-14,18-19,22-23H2,1-9H3/b26-16+,27-20+,28-17+,30-10-/t29-/m1/s1 YKTUEIIONGIOBY-HRJJUVKVSA-N C/C=C(\[C@@H](C/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)C)/CC=C(C)C NPC136677 n.a. 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one 44257926 11303 C26H28O15 580.1428202 -6.3055 2.67 -2.874 10 11 267.29 4 5 41 1 InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13?,17-,18+,21-,22?,23?,25-,26-/m0/s1 WYYFCTVKFALPQV-ICQLDYLPSA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O NPC13668 n.a. 2,5-dihydroxy-7-oxabicyclo[4.2.0]octa-1,3,5-trien-8-one 90474530 C7H4O4 152.0109586 -1.0117 1.79 0.518 1 2 66.76 0 2 11 0 InChI=1S/C7H4O4/c8-3-1-2-4(9)6-5(3)7(10)11-6/h1-2,8-9H WTMDFGXAORFIDA-UHFFFAOYSA-N Oc1ccc(c2c1OC2=O)O NPC136685 n.a. 5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-(3-methylbut-2-enyl)chromen-4-one 5318314 ZINC000014814670 C20H18O6 354.1103383 0.2949 3 3.427 1 3 96.22 4 3 26 0 InChI=1S/C20H18O6/c1-11(2)3-8-14-15(22)9-17-19(20(14)24)16(23)10-18(26-17)25-13-6-4-12(21)5-7-13/h3-7,9-10,21-22,24H,8H2,1-2H3 CGFVPOAVSIYUCQ-UHFFFAOYSA-N CC(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)Oc1ccc(cc1)O)C NPC136702 n.a. 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid 92126 UNPD226810 C10H10O4 194.0579088 -0.3908 2.12 1.231 2 2 66.76 3 1 14 0 InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13) QURCVMIEKCOAJU-UHFFFAOYSA-N COc1ccc(cc1O)C=CC(=O)O NPC136711 n.a. UNPD191695 C19H26O8 382.1627678 -1.137 2.67 0.485 8 2 119.36 4 3 27 0 InChI=1S/C19H26O8/c1-7-13-16(27-18(7)24)15(23)8(2)14-11(25-9(3)20)6-12(22)19(14,5)17(13)26-10(4)21/h8,11-17,22-23H,1,6H2,2-5H3/t8-,11-,12+,13+,14+,15+,16+,17+,19+/m0/s1 FQCOUKWLWDFEQU-DWVBCWGVSA-N CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)C2=C)[C@@H]([C@H]([C@H]2[C@@]1(C)[C@H](O)C[C@@H]2OC(=O)C)C)O NPC136717 n.a. UNPD112973 C20H28O10 428.1682471 -2.7466 2.56 0.994 9 6 158.3 6 3 30 1 InChI=1S/C20H28O10/c1-3-10-4-6-11(7-5-10)28-20-18(16(25)14(23)12(8-21)29-20)30-19-17(26)15(24)13(22)9(2)27-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1 DIBOBJSTTKLQQV-XXGVTNRTSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C=C)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC13672 n.a. 182145 ZINC000008221350 24990 C23H34O7 422.2304534 -0.0988 3.22 2.114 7 1 99.13 3 4 30 0 InChI=1S/C23H34O7/c1-10-7-15(25)21(27)23(5)13(10)8-16-22(4)14(9-17(26)30-16)11(2)18(28-6)19(20(22)23)29-12(3)24/h10-11,13-16,18-20,25H,7-9H2,1-6H3/t10-,11-,13+,14+,15+,16-,18+,19-,20+,22-,23+/m1/s1 XTAVFXFXCFHNNF-SEMNJSAISA-N CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]1OC(=O)C)[C@]1(C)[C@@H](C3)[C@H](C)C[C@@H](C1=O)O)C NPC136730 n.a. 6326079 21001 C45H74O19 918.4824301 -5.1226 4.32 1.454 19 11 296.37 9 9 64 2 InChI=1S/C45H74O19/c1-18-7-10-45(57-17-18)19(2)30-26(64-45)12-23-21-6-5-20-11-25(24(49)13-44(20,4)22(21)8-9-43(23,30)3)58-40-37(56)35(54)38(29(16-48)61-40)62-42-39(34(53)32(51)28(15-47)60-42)63-41-36(55)33(52)31(50)27(14-46)59-41/h18-42,46-56H,5-17H2,1-4H3/t18?,19?,20?,21?,22?,23?,24?,25-,26?,27-,28-,29-,30?,31-,32-,33+,34+,35-,36-,37-,38+,39-,40-,41+,42+,43+,44+,45-/m1/s1 CGORMVKERVDQKF-XRFRAXIISA-N OC[C@H]1O[C@@H](O[C@@H]2CC3CCC4C([C@]3(CC2O)C)CC[C@]2(C4CC3C2C([C@]2(O3)CCC(CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O NPC13674 n.a. UNPD218724 C25H24O13 532.1216908 -2.5982 2.78 -0.031 10 5 206.35 8 4 38 0 InChI=1S/C25H24O13/c1-9-3-11-18(13(27)4-9)22(32)19-12(20(11)30)5-10(26)6-14(19)37-25-24(34)23(33)21(31)15(38-25)8-36-17(29)7-16(28)35-2/h3-6,15,21,23-27,31,33-34H,7-8H2,1-2H3/t15-,21-,23+,24-,25-/m1/s1 QZGWRHXSMIWBDM-MGGJLQIDSA-N COC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3c2C(=O)c2c(C3=O)cc(cc2O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC136740 n.a. UNPD139552 C22H20O11 460.1005615 -3.1207 2.67 1.135 7 5 172.21 5 4 33 0 InChI=1S/C22H20O11/c1-30-10-4-2-9(3-5-10)14-8-13(24)16-12(23)6-11(7-15(16)32-14)31-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/t17-,18+,19-,20-,22+/m0/s1 ZWVNKIJIVBIMSW-UTNFEIGLSA-N COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O NPC136745 n.a. 8-methoxy-2-phenyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 5319440 ZINC000033832511 13935 C22H22O9 430.1263823 -2.7626 2.89 2.574 6 4 134.91 5 4 31 0 InChI=1S/C22H22O9/c1-28-14-8-7-13(30-22-20(27)19(26)18(25)16(10-23)31-22)17-12(24)9-15(29-21(14)17)11-5-3-2-4-6-11/h2-9,16,18-20,22-23,25-27H,10H2,1H3/t16-,18-,19+,20-,22-/m1/s1 DGLBFMRIIDZOJI-QKYBYQKWSA-N OC[C@H]1O[C@@H](Oc2ccc(c3c2c(=O)cc(o3)c2ccccc2)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC136771 n.a. 10350652 UNPD157811 C45H36O18 864.1901643 -7.492 4.43 0.364 3 14 320.14 4 10 63 1 InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)60-41(16-2-5-21(48)25(52)8-16)39(58)37(33)34-28(55)13-29(56)35-38-36-32(62-45(44(38)59,63-43(34)35)17-3-6-22(49)26(53)9-17)14-23(50)19-12-30(57)40(61-42(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38+,39+,40+,41+,44+,45+/m0/s1 SRWJAXVAWDYXPA-ACNGEOCHSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@]1(Oc3c([C@@H]2[C@H]1O)c1O[C@@H]([C@H](Cc1c(c3)O)O)c1ccc(c(c1)O)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC136773 n.a. MOL012634 C47H80O19 948.5293803 -3.8572 4.54 1.73 19 13 318.37 13 7 66 3 InChI=1S/C47H80O19/c1-20(2)9-8-13-47(7,66-42-38(60)35(57)32(54)26(18-49)63-42)22-11-10-21-30(22)23(51)15-28-45(5)14-12-29(52)44(3,4)40(45)24(16-46(21,28)6)61-43-39(36(58)33(55)27(19-50)64-43)65-41-37(59)34(56)31(53)25(17-48)62-41/h9,21-43,48-60H,8,10-19H2,1-7H3/t21-,22+,23+,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43+,45+,46-,47-/m0/s1 NJMSOFKCGVZASJ-ZZGQBZDYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@]3(C)[C@H]4CC[C@H]([C@H]4[C@@H](C[C@H]3[C@@]3([C@H]2C(C)(C)[C@H](CC3)O)C)O)[C@@](O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC136785 n.a. (13E,16E)-docosa-13,16-dienoic acid 5282807 UNPD37563 C22H40O2 336.3028305 -2.1005 3.66 10.141 2 1 37.3 18 0 24 2 InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6+,10-9+ HVGRZDASOHMCSK-AVQMFFATSA-N CCCCC/C=C/C/C=C/CCCCCCCCCCCC(=O)O NPC136786 n.a. UNPD161996 C25H40O6 436.282489 0.9226 3.55 3.132 6 4 107.22 5 3 31 0 InChI=1S/C25H40O6/c1-15-13-21(28)31-16(15)14-20(27)25(6,30)12-8-18-23(4)10-9-19(26)22(2,3)17(23)7-11-24(18,5)29/h13-14,17-20,26-27,29-30H,7-12H2,1-6H3/b16-14+/t17-,18+,19-,20-,23-,24+,25-/m0/s1 FFAXSQPCILRGAU-TWNUWJFNSA-N O=C1O/C(=C/[C@@H]([C@](CC[C@H]2[C@](C)(O)CC[C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)(O)C)O)/C(=C1)C NPC136807 n.a. (1S,5S,6R)-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)-8-oxabicyclo[3.2.1]oct-3-en-2-one 101857593 5244 C16H18O6 306.1103383 -1.523 2.56 -0.445 3 2 85.22 4 3 22 0 InChI=1S/C16H18O6/c1-20-13-4-8(5-14(21-2)15(13)19)10-6-12-11(18)3-9(7-17)16(10)22-12/h3-5,10,12,16-17,19H,6-7H2,1-2H3/t10-,12+,16-/m1/s1 YUDGIXGFWMDHHD-RSAASHCRSA-N OCC1=CC(=O)[C@H]2O[C@H]1[C@H](C2)c1cc(OC)c(c(c1)OC)O NPC136814 n.a. methyl 8-[(1R,2S)-2-octylcyclopropyl]octanoate 11381345 ZINC000070455625 C20H38O2 310.2871805 -3.1093 3.44 9.136 2 0 26.3 16 1 22 2 InChI=1S/C20H38O2/c1-3-4-5-6-8-11-14-18-17-19(18)15-12-9-7-10-13-16-20(21)22-2/h18-19H,3-17H2,1-2H3/t18-,19+/m0/s1 WKDUVICSOMXTKJ-RBUKOAKNSA-N CCCCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC NPC136856 n.a. (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[3-[(Z)-1-(3,4-dihydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]oxy-4-hydroxyphenyl]prop-2-enoyl]oxypropanoic acid 45258781 ZINC000070454924 C28H24O12 552.1267762 -2.4879 3.22 3.855 6 6 200.28 12 3 40 2 InChI=1S/C28H24O12/c1-38-28(37)25(14-17-4-7-19(30)22(33)11-17)39-23-12-15(2-8-20(23)31)5-9-26(34)40-24(27(35)36)13-16-3-6-18(29)21(32)10-16/h2-12,14,24,29-33H,13H2,1H3,(H,35,36)/b9-5+,25-14-/t24-/m1/s1 UJELHBDMWUGMOW-FOWWGYAWSA-N COC(=O)/C(=C/c1ccc(c(c1)O)O)/Oc1cc(/C=C/C(=O)O[C@@H](C(=O)O)Cc2ccc(c(c2)O)O)ccc1O NPC136859 n.a. UNPD12801 C24H30O10 478.1838972 -2.0774 3 0.234 4 7 184.98 8 2 34 1 InChI=1S/C24H30O10/c1-9-18(28)16(10(2)25)22(32)14(23(9)34-6)7-12-19(29)13(8-15(27)24(4,5)33)21(31)17(11(3)26)20(12)30/h15,27-33H,7-8H2,1-6H3/t15-/m0/s1 CJYWXYKMJMRSBY-HNNXBMFYSA-N COc1c(Cc2c(O)c(C[C@@H](C(O)(C)C)O)c(c(c2O)C(=O)C)O)c(O)c(c(c1C)O)C(=O)C NPC136871 n.a. [(3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl] hexadecanoate 102272876 UNPD141552 C46H80O2 664.6158318 -0.1495 6.3 19.738 2 0 26.3 16 5 48 2 InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h34-35,37-39H,10-33H2,1-9H3/t35-,37+,38-,39+,43-,44+,45-,46-/m1/s1 DSCXGMPEODYMJL-KAIZRWOQSA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C NPC136893 n.a. 1-methyl-2-[(4Z,7Z)-trideca-4,7-dienyl]quinolin-4-one 5319796 ZINC000014772468 31686 C23H31NO 337.2405646 0.4301 3.77 8.637 2 0 20.31 10 2 25 1 InChI=1S/C23H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h7-8,10-11,14-15,17-19H,3-6,9,12-13,16H2,1-2H3/b8-7-,11-10- JYQCHQIQAURYAG-NQLNTKRDSA-N CCCCC/C=C\C/C=C\CCCc1cc(=O)c2c(n1C)cccc2 NPC136909 n.a. ZINC000085568662 C30H48O4 472.35526 -4.7293 4.32 10.567 1 2 66.76 18 2 34 2 InChI=1S/C30H48O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(31)27-29(33)23(2)28(32)24(3)30(27)34-25/h22,32-33H,4-21H2,1-3H3 NKSJZEPANWRGPM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCc1cc(=O)c2c(o1)c(C)c(c(c2O)C)O NPC136913 n.a. (4aR,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one 6431022 UNPD107 15475 C10H14O2 166.0993797 0.7677 2.34 1.842 2 0 26.3 0 2 12 0 InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9-/m0/s1 ZDKZHVNKFOXMND-XVYDVKMFSA-N C[C@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C NPC136920 n.a. 101767305 18552 C46H54O13 814.3564418 -2.568 5.09 7.756 13 5 193.97 5 6 59 2 InChI=1S/C46H54O13/c1-25-22-32-43(52)35(25)55-33(48)17-11-10-16-31(54-39(49)29-12-6-4-7-13-29)28-20-18-27(19-21-28)23-41(3,51)45(53)36-26(2)44(32)34(37-42(24-47,56-37)40(43)50)38(45)58-46(57-36,59-44)30-14-8-5-9-15-30/h4-17,25-28,31-32,34-38,40,47,50-53H,18-24H2,1-3H3/b16-10-,17-11-/t25-,26+,27?,28?,31+,32+,34?,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1 VAEBJJRRTFBWLJ-FFVWWAJESA-N OC[C@]12O[C@H]1C1[C@H]3O[C@]4(O[C@]51[C@H]1[C@@]([C@@H]2O)(O)[C@@H](OC(=O)/C=C\C=C/[C@H](C2CCC(C[C@@]([C@]3(O)[C@H]([C@H]5C)O4)(C)O)CC2)OC(=O)c2ccccc2)[C@H](C1)C)c1ccccc1 NPC136923 n.a. UNPD154040 C48H76O19 956.4980802 -3.7756 4.65 4.193 19 11 312.05 11 8 67 3 InChI=1S/C48H76O19/c1-19(2)22-10-15-48(16-20(3)29-23(30(22)48)8-9-26-45(5)14-12-28(50)47(7,43(59)60)27(45)11-13-46(26,29)6)44(61)67-42-37(57)34(54)32(52)25(65-42)18-62-40-38(58)35(55)39(24(17-49)64-40)66-41-36(56)33(53)31(51)21(4)63-41/h20-42,49-58H,1,8-18H2,2-7H3,(H,59,60)/t20-,21-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,45+,46+,47-,48-/m0/s1 JBMHEOBXOQXYCN-FADUUMCWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)[C@@]34CC[C@H]([C@H]4[C@H]4[C@@H]([C@H](C3)C)[C@]3(C)CC[C@H]5[C@]([C@H]3CC4)(C)CC[C@H]([C@@]5(C)C(=O)O)O)C(=C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC136932 n.a. (1S)-1-[(2S,4aR,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol 11551288 UNPD176934 C20H34O2 306.2558803 0.9824 3.44 5.748 2 2 40.46 2 3 22 1 InChI=1S/C20H34O2/c1-18(2)9-5-10-20(4)15-8-11-19(3,17(22)13-21)12-14(15)6-7-16(18)20/h12,15-17,21-22H,5-11,13H2,1-4H3/t15-,16-,17-,19+,20+/m1/s1 WSYMNFBVLKNIMC-QKMNUUQDSA-N OC[C@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CCCC1(C)C)O NPC136955 n.a. (2S,3R,4S,5S,6R)-2-[4-(1,3-dihydroxypropan-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 11972388 ZINC000095912554 11961 C16H24O9 360.1420323 -3.4625 2.23 -1.216 7 6 149.07 7 2 25 1 InChI=1S/C16H24O9/c1-23-11-4-8(9(5-17)6-18)2-3-10(11)24-16-15(22)14(21)13(20)12(7-19)25-16/h2-4,9,12-22H,5-7H2,1H3/t12-,13-,14+,15-,16-/m1/s1 YAQRKKHRLWWZGG-IBEHDNSVSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C(CO)CO)[C@@H]([C@H]([C@@H]1O)O)O NPC136983 n.a. (3S,3aR,4S,6aR,9aR,9bR)-3-(chloromethyl)-3,4,8-trihydroxy-9-methyl-6-methylidene-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one 101369114 32346 C15H19ClO5 314.0921014 -0.0284 2.45 -0.087 5 3 86.99 1 3 21 0 InChI=1S/C15H19ClO5/c1-6-3-10(18)12-13(21-14(19)15(12,20)5-16)11-7(2)9(17)4-8(6)11/h8,10-13,17-18,20H,1,3-5H2,2H3/t8-,10-,11-,12+,13+,15-/m0/s1 PTDXNVRQLVXJTB-ALLIFDDBSA-N ClC[C@@]1(O)C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@H]1[C@@H]2C(=C(C1)O)C NPC137001 n.a. UNPD176912 C40H40O16 776.2316352 -5.4816 4.1 3.246 10 11 272.59 10 7 56 1 InChI=1S/C40H40O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-9-5-20(6-10-25)38-30(21-13-23(44)15-24(45)14-21)31-26(53-38)11-19(2-1-18-3-7-22(43)8-4-18)12-27(31)54-40-37(51)35(49)33(47)29(17-42)56-40/h1-15,28-29,32-37,39-51H,16-17H2/b2-1+/t28-,29-,32-,33-,34+,35+,36-,37-,39-,40-/m1/s1 VKWMXDFMNSNJER-HEZIKDLRSA-N OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(cc3)O)cc3c2c(c2cc(O)cc(c2)O)c(o3)c2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC13701 n.a. (2R,26R)-2,26-dihydroxy-28-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-4-one 102318050 UNPD164147 C34H66O9 618.4706837 -9.4079 4.21 8.212 9 6 156.91 29 1 43 3 InChI=1S/C34H66O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-28,30-37,39-41H,2-26H2,1H3/t27-,28-,30-,31-,32+,33+,34+/m1/s1 PATADSNGNXIWLE-AUPYISFQSA-N OC[C@H]1O[C@H](OCC[C@@H](CCCCCCCCCCCCCCCCCCCCCC(=O)C[C@H](O)C)O)[C@H]([C@H]([C@@H]1O)O)O NPC137026 n.a. ZINC000033830333 C21H19NO5 365.1263227 -0.278 3.11 2.482 2 0 49.39 0 5 27 0 InChI=1S/C21H19NO5/c1-21-12-3-4-13-18(26-9-23-13)17(12)20-22(2)19(21)11-7-15-14(24-8-25-15)5-10(11)6-16(21)27-20/h3-5,7,16,19-20H,6,8-9H2,1-2H3/t16-,19+,20-,21-/m0/s1 MARJZNJEWWKEKF-CZGNIMDHSA-N CN1[C@H]2O[C@@H]3[C@@]([C@H]1c1cc4OCOc4cc1C3)(c1c2c2OCOc2cc1)C NPC137031 n.a. 15834303 ZINC000095912785 12654 C23H32O8 436.209718 -0.7511 3.11 1.642 8 0 97.36 3 5 31 0 InChI=1S/C23H32O8/c1-13(24)30-21(4)17(25)15-16-19(2,18(26)29-15)7-6-8-20(16,3)23(21)10-9-22(31-23)11-14(27-5)28-12-22/h14-16H,6-12H2,1-5H3/t14-,15+,16+,19+,20+,21+,22-,23+/m1/s1 CHGSKJMRTUWQRQ-JTAQILMUSA-N CO[C@@H]1OC[C@]2(C1)CC[C@]1(O2)[C@@]2(C)CCC[C@]3([C@@H]2[C@@H](C(=O)[C@]1(C)OC(=O)C)OC3=O)C NPC137037 n.a. (2R,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 101843550 UNPD182265 C24H44O11 508.2883622 -2.6543 2.89 0.89 11 7 178.53 8 3 35 2 InChI=1S/C24H44O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)25)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h11-23,25-31H,5-10H2,1-4H3/t11-,12-,13+,14+,15+,16-,17+,18-,19+,20-,21-,22+,23-/m1/s1 NURSGIAVBMONQM-SUAJRYRMSA-N C[C@H](CC[C@H]1[C@H](C)C[C@@H](CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O NPC137053 n.a. (E)-2-[(3R,6'R,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid 95566222 ZINC000071789458 C21H26N2O4 370.1892573 -1.0717 3.11 3.074 6 2 82.36 4 4 27 0 InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-21(16-6-4-5-7-17(16)22-20(21)26)18(23)10-14(13)15(12-27-2)19(24)25/h4-7,12-14,18H,3,8-11H2,1-2H3,(H,22,26)(H,24,25)/b15-12+/t13-,14-,18-,21+/m0/s1 IQSFEAHJUMVILC-UIQGJUIRSA-N CO/C=C(\[C@H]1C[C@@H]2N(C[C@@H]1CC)CC[C@@]12C(=Nc2c1cccc2)O)/C(=O)O NPC137066 n.a. (1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 90472509 15325 C20H30O2 302.2245802 2.1484 3.44 5.776 2 1 37.3 1 3 22 1 InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16?,17-,19-,20-/m1/s1 KGMSWPSAVZAMKR-TWZMTFLISA-N CC(=C1CCC2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C NPC137074 n.a. ZINC000095913765 C19H21NO4 327.1470582 -0.8847 3 1.547 1 2 62.16 2 4 24 0 InChI=1S/C19H21NO4/c1-20-13-6-10-4-5-16(23-2)19(22)18(10)14(20)7-11-8-17(24-3)15(21)9-12(11)13/h4-5,8-9,13-14,21-22H,6-7H2,1-3H3/t13-,14-/m1/s1 PLGXEPHZCXBYLP-ZIAGYGMSSA-N COc1cc2C[C@H]3N([C@@H](c2cc1O)Cc1c3c(O)c(cc1)OC)C NPC137078 n.a. 121336 ZINC000000898722 37369 C18H17NO3 295.1208434 0.1806 3 1.589 2 0 38.77 0 5 22 0 InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/t13-/m0/s1 NMVDXQMYKKNYFO-ZDUSSCGKSA-N O=C1C=CC2(C=C1)C[C@H]1c3c2c2OCOc2cc3CCN1C NPC13709 n.a. (E)-octadec-9-enamide 5353370 C18H35NO 281.2718647 -2.1845 3.22 8.598 2 2 44.08 15 0 20 2 InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9+ FATBGEAMYMYZAF-MDZDMXLPSA-N CCCCCCCC/C=C/CCCCCCCC(=N)O NPC137093 n.a. ZINC000253530627 C32H52O2 468.3967309 3.6104 4.76 12.641 2 0 26.3 3 5 34 1 InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23+,24+,25+,26-,27+,29+,30-,31+,32+/m0/s1 ODSSDTBFHAYYMD-KNZBCXELSA-N CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(=C)C)C)C)C NPC137097 n.a. 118701210 C25H34O9 478.2202827 -1.5035 3.22 1.317 9 3 139.59 4 5 34 0 InChI=1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10?,12-,13?,15-,16-,17-,18-,19-,22?,23-,24+,25+/m1/s1 GCIFFNDSOLTCAI-RRMNDRBPSA-N CCC(C(=O)O[C@H]1C(=O)O[C@H]2[C@]34[C@@H]1[C@@H](C)[C@@H](O)[C@@](C4[C@@]1(C(C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)C NPC137098 n.a. 442184 UNPD27694 2938 C38H40N2O7 636.2835516 -0.2003 4.65 5.257 2 0 80.21 5 6 47 1 InChI=1S/C38H40N2O7/c1-40-16-14-24-20-33(43-4)36(45-6)38-34(24)29(40)18-25-9-12-30(41-2)37(35(25)44-5)46-26-10-7-22(8-11-26)17-28-27-21-32(47-38)31(42-3)19-23(27)13-15-39-28/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m1/s1 VQYWPFJBVAHLLO-GDLZYMKVSA-N COc1c(OC)cc2c3c1Oc1cc4C(=NCCc4cc1OC)Cc1ccc(Oc4c(c(C[C@H]3N(CC2)C)ccc4OC)OC)cc1 NPC137115 n.a. (9E)-heptadeca-1,9-dien-4,6-diyne-3,8-diol 5283263 C17H24O2 260.17763 0.2016 3.11 4.573 2 2 40.46 8 0 19 0 InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+ QWCNQXNAFCBLLV-GXDHUFHOSA-N CCCCCCC/C=C/C(C#CC#CC(C=C)O)O NPC137123 n.a. 2-hydroxy-2-(4-hydroxyphenyl)acetic acid 328 C8H8O4 168.0422587 -1.3175 1.9 0.298 3 3 77.76 2 1 12 0 InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12) YHXHKYRQLYQUIH-UHFFFAOYSA-N OC(=O)C(c1ccc(cc1)O)O NPC137136 n.a. 13787750 UNPD194836 C51H84O24 1080.535254 -7.4131 4.43 -0.716 24 14 375.52 12 10 75 3 InChI=1S/C51H84O24/c1-19-5-10-51(66-18-19)20(2)32-27(75-51)13-24-22-12-26(56)25-11-21(6-8-49(25,3)23(22)7-9-50(24,32)4)67-45-41(65)38(62)42(31(17-55)71-45)72-48-44(74-47-40(64)37(61)34(58)29(15-53)69-47)43(35(59)30(16-54)70-48)73-46-39(63)36(60)33(57)28(14-52)68-46/h19-48,52-65H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49-,50+,51-/m1/s1 ZQEKBPUAGJKEQO-FMLONHBLSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)[C@H](O)C[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O NPC137143 n.a. 24883561 30208 C15H24 204.1878008 1.9817 3.11 6.448 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12+,13?,15?/m1/s1 QQKZQCZZXKSVPR-FBOARDCRSA-N C[C@@H]1CCC23C[C@@H]1C(C)(C)C2CCC3=C NPC137153 n.a. [3-(dimethylamino)-4-methylphenyl] N-methylcarbamate 26479 C11H16N2O2 208.1211778 1.095 2.23 2.508 3 1 45.06 3 1 15 0 InChI=1S/C11H16N2O2/c1-8-5-6-9(15-11(14)12-2)7-10(8)13(3)4/h5-7H,1-4H3,(H,12,14) SOANVOIJXGSERP-UHFFFAOYSA-N CN=C(Oc1ccc(c(c1)N(C)C)C)O NPC137157 n.a. UNPD68784 C28H34O9 514.2202827 0.2549 3.55 2.498 8 0 121.64 3 6 37 0 InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3/t16-,17-,19-,21-,22+,25-,26-,27+,28+/m1/s1 KPDOJFFZKAUIOE-ARHCZKNDSA-N CC(=O)O[C@@H]1CC(=O)OC([C@@H]2[C@@]1(C)[C@H]1CC[C@]3([C@@]4([C@@]1(C(=O)C2)C)O[C@H]4C(=O)O[C@@H]3c1ccoc1)C)(C)C NPC137167 n.a. (8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 51051617 3040 C28H48O 400.3705162 2.8089 4.43 12.391 1 1 20.23 5 4 29 1 InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h13,18-21,23-26,29H,7-12,14-17H2,1-6H3/t19-,20-,21?,23+,24-,25+,26+,27+,28-/m1/s1 CPTCHGRDJMOIJZ-XHTKMIFXSA-N CC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC=C(C2)O)C)C)C NPC137169 n.a. (E)-4-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one 23304586 18580 C19H32O8 388.209718 -1.7464 2.67 0.091 8 5 136.68 5 2 27 0 InChI=1S/C19H32O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,12-16,20,22-25H,5,7-8,10H2,1-4H3/b9-6+/t12-,13+,14-,15-,16+,18-,19-/m1/s1 UUBHXYINEPOWQI-SZAMADJESA-N OC[C@H]1O[C@@H](O[C@]2(C)CCCC([C@]2(O)/C=C/C(=O)C)(C)C)[C@@H]([C@@H]([C@H]1O)O)O NPC137177 n.a. 9-(2-hydroxy-3-methoxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one 5319537 14197 C18H20O7 348.120903 -0.0468 2.67 1.261 3 1 87.36 6 3 25 0 InChI=1S/C18H20O7/c1-18(2,22-4)12(19)9-24-17-15-11(7-8-23-15)14(21-3)10-5-6-13(20)25-16(10)17/h5-8,12,19H,9H2,1-4H3 SCGNAXSXMSFZME-UHFFFAOYSA-N COc1c2ccoc2c(c2c1ccc(=O)o2)OCC(C(OC)(C)C)O NPC137190 n.a. UNPD224387 C39H32O14 724.1792057 -3.3918 4.21 5.437 8 6 218.74 11 6 53 3 InChI=1S/C39H32O14/c1-20-33(47)36(51-30(45)16-6-21-2-10-24(40)11-3-21)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-34(48)32-28(44)18-27(43)19-29(32)50-35(37)23-8-14-26(42)15-9-23/h2-20,33,36,38-44,47H,1H3/t20-,33-,36+,38+,39-/m0/s1 HKZIBACORRUGAC-VMYDIJRHSA-N Oc1ccc(cc1)C=CC(=O)O[C@H]1[C@@H](OC(=O)C=Cc2ccc(cc2)O)[C@@H](O[C@H]([C@@H]1O)C)Oc1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O NPC137201 n.a. 1-methoxy-4-methyl-2-propan-2-ylbenzene 161716 UNPD51397 35216 C11H16O 164.1201151 1.1631 2.56 4.075 0 0 9.23 2 1 12 0 InChI=1S/C11H16O/c1-8(2)10-7-9(3)5-6-11(10)12-4/h5-8H,1-4H3 CVUAHQAQHICPSF-UHFFFAOYSA-N COc1ccc(cc1C(C)C)C NPC137210 n.a. methyl (1S,4aS,5S,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate 70696679 UNPD124126 C17H26O12 422.1424263 -4.1342 2.01 -2.174 12 7 195.6 5 3 29 2 InChI=1S/C17H26O12/c1-17(25)8-7(10(20)13(17)23)5(14(24)26-2)4-27-15(8)29-16-12(22)11(21)9(19)6(3-18)28-16/h4,6-13,15-16,18-23,25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11+,12-,13+,15+,16+,17+/m1/s1 HHDWDLBSGSYIQQ-RHZWLWFHSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@](C)(O)[C@H]([C@H]3O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O NPC137211 n.a. UNPD17434 C20H24O7 376.1522031 0.9725 2.89 0.934 7 1 99.13 3 4 27 0 InChI=1S/C20H24O7/c1-5-8(2)17(21)25-11-6-10-14-12(26-19(10)23)7-20(4,24)15(14)16-13(11)9(3)18(22)27-16/h5,9,11-13,15-16,24H,6-7H2,1-4H3/b8-5+/t9-,11-,12+,13-,15+,16+,20-/m1/s1 HHMGKCVCAMWORU-BVLUOJBOSA-N C/C=C(/C(=O)O[C@@H]1CC2=C3[C@@H]([C@@H]4[C@@H]1[C@@H](C)C(=O)O4)[C@](C[C@@H]3OC2=O)(C)O)\C NPC137240 n.a. UNPD186796 C25H30O8 458.1940679 3.7533 3.33 3.533 8 1 116.2 7 2 33 0 InChI=1S/C25H30O8/c1-7-14(4)23(28)32-20-17(22(26)27)11-9-10-13(3)12-18-19(16(6)25(30)31-18)21(20)33-24(29)15(5)8-2/h7-8,11-12,18-21H,6,9-10H2,1-5H3,(H,26,27)/b13-12-,14-7-,15-8-,17-11+/t18-,19+,20+,21+/m1/s1 GERKMQPROLJADS-KRLPWGDMSA-N C/C=C(\C(=O)O[C@H]1/C(=C\CC/C(=C\[C@@H]2[C@@H]([C@@H]1OC(=O)/C(=C\C)/C)C(=C)C(=O)O2)/C)/C(=O)O)/C NPC137248 n.a. UNPD150743 C31H52O2 456.3967309 3.0172 4.65 12.368 2 0 26.3 7 4 33 1 InChI=1S/C31H52O2/c1-20(2)21(3)9-10-22(4)26-14-17-31(8)28-12-11-24-19-25(33-23(5)32)13-16-29(24,6)27(28)15-18-30(26,31)7/h15,20-22,24-26,28H,9-14,16-19H2,1-8H3/t21-,22+,24-,25-,26+,28+,29-,30+,31-/m0/s1 OWVPCCBUUZGWRY-RQDDPAMMSA-N CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1C2=CC[C@]2([C@@]1(C)CC[C@@H]2[C@@H](CC[C@@H](C(C)C)C)C)C)C NPC137251 n.a. UNPD157122 C54H88O23 1104.571639 -5.1107 4.87 2.517 23 14 374.13 11 9 77 3 InChI=1S/C54H88O23/c1-21-29(57)32(60)37(65)45(70-21)75-40-34(62)31(59)25(19-55)72-47(40)76-41-36(64)35(63)39(44(68)69)74-48(41)73-28-13-14-51(6)26(52(28,7)20-56)12-15-54(9)27(51)11-10-23-24-18-49(3,4)43(42(67)50(24,5)16-17-53(23,54)8)77-46-38(66)33(61)30(58)22(2)71-46/h10,21-22,24-43,45-48,55-67H,11-20H2,1-9H3,(H,68,69)/t21-,22-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41+,42+,43+,45-,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1 IJYCNXHMGBWEQM-MTDAPLEYSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)O)O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)[C@@H]([C@H]2O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC137260 n.a. 4-[(3S,3aS,6S,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol 12309695 ZINC000005998957 C22H26O8 418.1627678 -2.1258 3 0.796 2 2 95.84 6 4 30 0 InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22-/m1/s1 KOWMJRJXZMEZLD-LPINMEDASA-N COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O NPC1373 n.a. methyl 4-[10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 5317043 30948 C31H50O8 550.3505686 -0.6866 3.99 6.211 8 4 125.68 8 5 39 1 InChI=1S/C31H50O8/c1-17(5-10-25(33)37-4)21-8-9-22-20-7-6-18-15-19(11-13-30(18,2)23(20)12-14-31(21,22)3)38-29-28(36)27(35)26(34)24(16-32)39-29/h6,17,19-24,26-29,32,34-36H,5,7-16H2,1-4H3/t17?,19?,20?,21?,22?,23?,24-,26-,27+,28-,29-,30?,31?/m1/s1 WAQCRPPEESZBBB-ZPDZXIFDSA-N OC[C@H]1O[C@@H](OC2CCC3(C(=CCC4C3CCC3(C4CCC3C(CCC(=O)OC)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O NPC13730 n.a. 1-[(Z)-3-ethoxyprop-1-enyl]cyclohexene 5358347 C11H18O 166.1357652 0.6922 2.56 3.256 1 0 9.23 4 1 12 0 InChI=1S/C11H18O/c1-2-12-10-6-9-11-7-4-3-5-8-11/h6-7,9H,2-5,8,10H2,1H3/b9-6- DRWNUSMKXPQONR-TWGQIWQCSA-N CCOC/C=C\C1=CCCCC1 NPC137302 n.a. 1-tert-butyl-3,5-dimethyl-2,4-dinitrobenzene 126339 UNPD114574 C12H16N2O4 252.111007 4.1604 2.12 4.589 0 0 86.28 3 1 18 0 InChI=1S/C12H16N2O4/c1-7-6-9(12(3,4)5)11(14(17)18)8(2)10(7)13(15)16/h6H,1-5H3 AOJWKPQIUREKNP-UHFFFAOYSA-N O=N(=O)c1c(C)c(N(=O)=O)c(cc1C(C)(C)C)C NPC137309 n.a. (3Z,11Z)-trideca-1,3,11-trien-5,7,9-triyne 5352708 ZINC000095919125 21604 C13H10 166.0782503 3.8538 2.89 5.154 0 0 0 1 0 13 1 InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7H,1H2,2H3/b6-4-,7-5- KAGUESUDHDXNCN-PEPZGXQESA-N C=C/C=C\C#CC#CC#C/C=C\C NPC137320 n.a. UNPD83598 C20H34O3 322.2507949 1.0126 3.33 3.754 3 2 57.53 5 2 23 0 InChI=1S/C20H34O3/c1-15(9-13-21)6-7-17-19(3)11-5-10-18(2,14-22)16(19)8-12-20(17,4)23/h9,14,16-17,21,23H,5-8,10-13H2,1-4H3/b15-9+/t16-,17-,18-,19-,20-/m1/s1 CQAZVEHOHSEEFJ-JINTWNKASA-N OC/C=C(/CC[C@H]1[C@](C)(O)CC[C@H]2[C@@]1(C)CCC[C@]2(C)C=O)\C NPC137324 n.a. UNPD77505 C50H44O10 804.2934476 3.0082 5.86 8.874 2 2 129.98 6 9 60 1 InChI=1S/C50H44O10/c1-25(2)9-13-29-41(51)39-43(53)33(23-55-47(39)31-17-19-49(5,6)59-45(29)31)27-11-15-35-37(21-27)58-38-22-28(12-16-36(38)57-35)34-24-56-48-32-18-20-50(7,8)60-46(32)30(14-10-26(3)4)42(52)40(48)44(34)54/h9-12,15-24,51-52H,13-14H2,1-8H3 TVGXKIINWDVATK-UHFFFAOYSA-N CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)c(=O)c(co2)c1ccc2c(c1)Oc1c(O2)ccc(c1)c1coc2c(c1=O)c(O)c(c1c2C=CC(O1)(C)C)CC=C(C)C)C NPC137329 n.a. 124210 C34H34O10 602.2151973 -1.0313 4.1 4.613 10 3 144.28 6 8 44 0 InChI=1S/C34H34O10/c1-17(2)32-25(40-28(37)20-11-7-5-8-12-20)19(4)33-22-15-18(3)24(36)31(22,39)29(38)30(16-35)26(41-30)23(33)27(32)42-34(43-32,44-33)21-13-9-6-10-14-21/h5-15,19,22-23,25-27,29,35,38-39H,1,16H2,2-4H3/t19-,22-,23+,25-,26+,27-,29-,30+,31-,32+,33+,34+/m1/s1 QKMXESBAFIKRAD-LPHDITAFSA-N OC[C@]12O[C@H]1[C@H]1[C@H]3O[C@@]4(O[C@]1([C@H]1[C@@]([C@@H]2O)(O)C(=O)C(=C1)C)[C@@H]([C@H]([C@@]3(O4)C(=C)C)OC(=O)c1ccccc1)C)c1ccccc1 NPC137367 n.a. (2Z,4Z,6Z)-7-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylhepta-2,4,6-trien-1-one 101878852 ZINC000070455150 C19H21NO3 311.1521435 -0.4816 3.11 3.861 2 0 38.77 5 3 23 0 InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1-,8-4-,9-5- DLKOUKNODPCIHZ-LRUJQQLNSA-N O=C(N1CCCCC1)/C=C\C=C/C=C\c1ccc2c(c1)OCO2 NPC137382 n.a. (E)-3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal 5459018 28659 C18H16O6 328.0946882 -1.6096 2.78 1.764 2 3 96.22 4 3 24 0 InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)23-17(10-20)18(24-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+ NTXXGPYGMQQSML-OWOJBTEDSA-N O=C/C=C/c1ccc2c(c1)OC(C(O2)c1ccc(c(c1)O)O)CO NPC13739 n.a. methyl 2-[(1S,2S)-2-methyl-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate 101665618 34389 C14H22O3 238.1568946 0.591 2.67 2.34 3 0 43.37 6 1 17 0 InChI=1S/C14H22O3/c1-4-5-6-9-14(2)11(7-8-12(14)15)10-13(16)17-3/h5-6,11H,4,7-10H2,1-3H3/b6-5-/t11-,14-/m0/s1 OTKPGLYYTBWCFA-NCETYUCASA-N CC/C=C\C[C@@]1(C)[C@@H](CCC1=O)CC(=O)OC NPC137398 n.a. [(2S)-6-methylhept-5-en-2-yl] acetate 11263749 MOL010774 C10H18O2 170.1306798 1.4435 2.34 2.84 2 0 26.3 5 0 12 0 InChI=1S/C10H18O2/c1-8(2)6-5-7-9(3)12-10(4)11/h6,9H,5,7H2,1-4H3/t9-/m0/s1 ZAKWGQOSOHQPJA-VIFPVBQESA-N CC(=CCC[C@@H](OC(=O)C)C)C NPC137399 n.a. 6-methyl-1-oxo-3,4,6,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde 442536 8302 C10H11NO3 193.0738932 -0.608 2.12 0.533 4 1 55.4 1 2 14 0 InChI=1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3 GLNRAZLQBMAROT-UHFFFAOYSA-N O=CC1=C2CCOC(=O)C2=CNC1C NPC137425 n.a. UNPD26299 C12H12O2S 220.0558006 2.7065 2.45 6.366 2 0 51.6 3 0 15 1 InChI=1S/C12H12O2S/c1-11(15-3)9-7-5-4-6-8-10-12(13)14-2/h5,8,10H,1-3H3/b10-8-,11-5- PPIGBNGNZIHMKM-QCDZKIFESA-N COC(=O)/C=C\C#CC=C=C=C(SC)C NPC137440 n.a. 4-[(2S,3R)-2,3-dimethyl-4-(3,4,5-trimethoxyphenyl)butyl]-2-methoxyphenol 53359577 UNPD202038 C22H30O5 374.2093241 0.2417 3.33 5.313 0 1 57.15 9 2 27 1 InChI=1S/C22H30O5/c1-14(9-16-7-8-18(23)19(11-16)24-3)15(2)10-17-12-20(25-4)22(27-6)21(13-17)26-5/h7-8,11-15,23H,9-10H2,1-6H3/t14-,15+/m0/s1 HDQFIVFINXJTNV-LSDHHAIUSA-N COc1cc(C[C@H]([C@H](Cc2ccc(c(c2)OC)O)C)C)cc(c1OC)OC NPC137472 n.a. (Z)-5-methylhex-2-ene 5364850 C7H14 98.10955045 1.5426 2.23 3.851 0 0 0 2 0 7 0 InChI=1S/C7H14/c1-4-5-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4- GHBKCPRDHLITSE-PLNGDYQASA-N C/C=C\CC(C)C NPC137478 n.a. (1S,5S)-8-[(10R,13S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one 5316315 4673 C28H38O5 454.2719243 0.9444 3.99 5.597 5 1 72.83 2 6 33 1 InChI=1S/C28H38O5/c1-26-12-11-21-17(8-7-16-5-4-6-24(30)28(16,21)3)19(26)9-10-20(26)18-15-32-27(2)13-23(18)33-25(31)22(27)14-29/h4,6-7,17-23,29H,5,8-15H2,1-3H3/t17?,18?,19?,20?,21?,22?,23-,26-,27-,28-/m0/s1 VSAQSLOWFUCUJI-PCFFNNTQSA-N OCC1C(=O)O[C@H]2C[C@]1(C)OCC2C1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)C(=O)C=CC2 NPC13748 n.a. 4-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohexa-2,5-dien-1-one 11809239 UNPD5645 C14H20O8 316.1158176 -2.7704 2.12 -1.726 8 5 136.68 5 2 22 0 InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m1/s1 VTVARPTUBCBNJX-UJPOAAIJSA-N OC[C@H]1O[C@@H](OCCC2(O)C=CC(=O)C=C2)[C@@H]([C@H]([C@@H]1O)O)O NPC137480 n.a. 7,8,9-trihydroxy-3,5-dioxo-1,2-dihydrocyclopenta[c]isochromene-1-carboxylic acid 9838995 33783 C13H8O8 292.0219172 -2.2601 2.01 -1.241 5 4 141.36 1 3 21 0 InChI=1S/C13H8O8/c14-5-2-4-7(10(17)9(5)16)8-3(12(18)19)1-6(15)11(8)21-13(4)20/h2-3,14,16-17H,1H2,(H,18,19) JFJWMFPFMLRLMI-UHFFFAOYSA-N OC(=O)C1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O NPC137482 n.a. UNPD71060 C52H86O23 1078.555989 -6.5685 4.65 0.526 23 13 355.29 16 9 75 3 InChI=1S/C52H86O23/c1-21(20-67-46-40(62)38(60)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-41(63)37(59)34(56)23(3)68-47)43(65)44(32(19-55)72-49)73-48-42(64)39(61)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3/t21-,22+,23+,25+,26-,27+,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1 WMQWOVNVLJJJIH-SLPKFZDGSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@](O4)(OC)CC[C@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC137488 n.a. (3aR,6R)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,6,7,9-hexahydro-2H-cyclopenta[8]annulen-8-one 11031886 UNPD169199 C15H24O2 236.17763 0.8139 2.89 2.664 2 1 37.3 1 2 17 0 InChI=1S/C15H24O2/c1-14(2,17)11-6-8-15(3)7-4-5-12(15)10-13(16)9-11/h5,11,17H,4,6-10H2,1-3H3/t11-,15-/m1/s1 OCPMBSGYTVUCJD-IAQYHMDHSA-N O=C1C[C@@H](CC[C@@]2(C(=CCC2)C1)C)C(O)(C)C NPC137535 n.a. UNPD125729 C17H32NO5 330.2280481 -3.2224 2.67 -0.199 5 3 86.99 7 2 23 0 InChI=1S/C17H32NO5/c1-5-18-8-6-13(15(18)14(20)7-9-18)10-23-16(21)17(22,11(2)3)12(4)19/h11-15,19-20,22H,5-10H2,1-4H3/q+1/t12-,13+,14+,15-,17+,18+/m0/s1 LZVGZPQOSMEHKD-XFDSEBRXSA-N CC[N@@+]12CC[C@@H]([C@H]2[C@@H](CC1)O)COC(=O)[C@]([C@@H](O)C)(C(C)C)O NPC137542 n.a. (7R)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione 14610644 ZINC000014719980 10735 C19H18O4 310.1205091 0.1382 3.11 2.422 3 1 67.51 0 4 23 0 InChI=1S/C19H18O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8,13,20H,5,7H2,1-3H3/t13-/m1/s1 PTDUBPDLRWKSBQ-CYBMUJFWSA-N O[C@@H]1CCc2c(C1(C)C)ccc1c2C(=O)C(=O)c2c1occ2C NPC13756 n.a. MOL006072 C57H92O23 1144.602939 -4.2657 5.2 2.744 23 12 359.97 14 9 80 3 InChI=1S/C57H92O23/c1-25-20-72-46(36(65)26(25)2)77-42-27(3)74-49(44(41(42)70)75-28(4)61)78-43-37(66)30(63)21-73-48(43)80-50(71)57-16-15-51(5,6)22-55(57,10)34-12-11-32-52(7)17-29(62)45(79-47-40(69)39(68)38(67)31(19-58)76-47)56(23-59,24-60)33(52)13-14-53(32,8)54(34,9)18-35(57)64/h12,25-27,29-33,35-49,58-60,62-70H,11,13-24H2,1-10H3/t25-,26+,27+,29+,30+,31-,32-,33-,35-,36-,37+,38-,39+,40-,41-,42+,43-,44-,45+,46+,47+,48+,49+,52-,53-,54-,55+,57-/m1/s1 RDVAHKVZXPOGFR-GSZLIGNVSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H](C2(CO)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@@]3(C)CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)C)C)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC137567 n.a. 5463854 C16H21NO 243.1623143 -1.5354 3 3.449 1 2 32.26 0 4 18 0 InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2/t13-,15+,16+/m0/s1 IYNWSQDZXMGGGI-NUEKZKHPSA-N Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)NCC1 NPC137584 n.a. 118701715 C33H45NO12 647.2941759 -4.9978 3.66 0.187 13 4 173.68 10 7 46 1 InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20?,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1 GPTAWZLFSGYZGC-AKAIBHOKSA-N COC[C@@]12CN(C)C3[C@]4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@@]4(O)C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC NPC137585 n.a. (1aR,4R,4aR,7S,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol 14312736 ZINC000059589003 C15H26O2 238.1932801 0.8196 2.89 3.324 2 2 40.46 0 3 17 0 InChI=1S/C15H26O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12-,14-,15+/m1/s1 DWNPMJOWAWGIMM-HTKHVQBFSA-N C[C@]1(O)CC[C@@H]2[C@@H]1[C@H]1[C@H](C1(C)C)CC[C@@]2(C)O NPC137590 n.a. (2R)-2-hydroxyhexadecanoic acid 11065598 UNPD158287 C16H32O3 272.2351449 -4.5499 2.89 6.595 3 2 57.53 14 0 19 2 InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/t15-/m1/s1 JGHSBPIZNUXPLA-OAHLLOKOSA-N CCCCCCCCCCCCCC[C@H](C(=O)O)O NPC137595 n.a. ZINC000095910830 C27H38O4 426.2770097 -0.1621 3.99 7.271 4 2 66.76 4 5 31 1 InChI=1S/C27H38O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-22,28-29H,7,10-17H2,1-3H3/t19-,20-,21+,22-,24-,25-,26-,27-/m0/s1 GRHQTTJLYWYUIY-PFXMELLXSA-N OC[C@]1(C)CCC[C@]2([C@H]1[C@@H](OC(=O)c1ccccc1)C[C@@H]1[C@]32CC[C@@](C3)([C@@H](C1)O)C)C NPC137599 n.a. 6451046 21366 C30H42O8 530.2879683 1.0471 3.88 2.111 8 3 130.36 8 4 38 0 InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9-/t16?,18-,20?,21?,22?,24-,28-,29-,30-/m1/s1 AKFIXMYXISUTAF-XGISRZLOSA-N OCC1=CC2C3C([C@]3(OC(=O)C(CC)C)[C@@H]([C@H]([C@@]2(C2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)/C(=C\C)/C)(C)C NPC137619 n.a. 21581040 UNPD186102 C27H32O9 500.2046326 -0.245 3.44 3.76 7 0 114.41 8 5 36 0 InChI=1S/C27H32O9/c1-15-6-7-20(33-16(2)28)26(5)21(34-23(29)17-8-10-31-13-17)12-19-22(27(15,26)36-25(19,3)4)35-24(30)18-9-11-32-14-18/h8-11,13-15,19-22H,6-7,12H2,1-5H3/t15-,19-,20+,21+,22-,26+,27-/m1/s1 PYVZLPAEJQAONU-ZNUYPWKISA-N CC(=O)O[C@H]1CC[C@H]([C@@]23[C@]1(C)[C@@H](OC(=O)c1ccoc1)C[C@H]([C@H]3OC(=O)c1ccoc1)C(O2)(C)C)C NPC137633 n.a. 5,7-dihydroxy-3-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one 44259709 ZINC000014647251 1339 C16H12O8 332.0532173 -3.197 2.34 0.739 2 5 136.68 2 3 24 0 InChI=1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3 XWTLYULBWZQAAZ-UHFFFAOYSA-N COc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O NPC137634 n.a. UNPD62529 C30H44O4 468.3239599 2.3903 4.32 7.11 4 2 74.6 1 5 34 1 InChI=1S/C30H44O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,11-12,19-21,23,32H,9-10,13-17H2,1-7H3,(H,33,34)/t19-,20-,21-,23-,27-,28+,29+,30+/m0/s1 DFSIQVYXMRYQGI-HVWHXOJPSA-N O[C@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]2(C)CC[C@@H]2[C@]3(C)C=CC(=O)C2(C)C)[C@H]2[C@@]1(CCC(C2)(C)C)C(=O)O NPC137646 n.a. 44123431 24939 C15H26O 222.1983655 1.3573 3 5.176 1 1 20.23 0 3 16 1 InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14+,15+/m1/s1 SVURIXNDRWRAFU-GWFSLKOKSA-N C[C@@H]1CCC2[C@@]31CC[C@](C(C3)C2(C)C)(C)O NPC137650 n.a. 3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 21550576 18168 C26H28O13 548.152991 -5.0592 2.89 -0.465 10 8 215.83 5 5 39 1 InChI=1S/C26H28O13/c27-7-16-20(32)21(33)22(34)25(38-16)17-15(39-26-23(35)19(31)14(29)9-37-26)6-5-12-18(30)13(8-36-24(12)17)10-1-3-11(28)4-2-10/h1-6,8,14,16,19-23,25-29,31-35H,7,9H2/t14-,16-,19+,20-,21+,22-,23-,25+,26-/m1/s1 NAAXIGQVODQJOV-PXYOAQHISA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(ccc2c1occ(c2=O)c1ccc(cc1)O)O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O NPC137651 n.a. 16133860 MOL005507 C75H56O48 1724.194104 -13.8259 4.43 0.349 21 27 810.6 24 12 123 3 InChI=1S/C75H56O48/c76-26-1-18(2-27(77)47(26)90)65(103)118-61-56(99)42(115-74(122-69(107)22-9-34(84)51(94)35(85)10-22)63(61)120-67(105)20-5-30(80)49(92)31(81)6-20)16-113-73(111)46-40(15-39(89)54(97)59(46)102)114-41-14-25-45(58(101)55(41)98)44-24(13-38(88)53(96)57(44)100)71(109)112-17-43-60(117-72(25)110)62(119-66(104)19-3-28(78)48(91)29(79)4-19)64(121-68(106)21-7-32(82)50(93)33(83)8-21)75(116-43)123-70(108)23-11-36(86)52(95)37(87)12-23/h1-15,42-43,56,60-64,74-102H,16-17H2/t42-,43-,56-,60-,61+,62+,63-,64-,74+,75+/m1/s1 OXYNTHAZHTYEDD-VAZJVBODSA-N O[C@@H]1[C@@H](COC(=O)c2c(cc(c(c2O)O)O)Oc2cc3C(=O)O[C@@H]4[C@@H](COC(=O)c5c(c3c(c2O)O)c(O)c(c(c5)O)O)O[C@H]([C@@H]([C@H]4OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)OC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O NPC137660 n.a. 5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol 11236373 ZINC000014829499 C28H22O6 454.1416384 -2.1691 3.88 5.364 0 5 110.38 4 5 34 1 InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28+/m1/s1 FQWLMRXWKZGLFI-HQAJZZHBSA-N Oc1ccc(cc1)/C=C\c1cc(O)cc2c1[C@@H](c1cc(O)cc(c1)O)[C@@H](O2)c1ccc(cc1)O NPC137666 n.a. 101707500 UNPD115715 C51H82O24 1078.519604 -6.739 4.43 -1.882 24 14 383.36 16 9 75 3 InChI=1S/C51H82O24/c1-19(18-67-46-41(64)37(60)34(57)28(14-52)70-46)5-8-26-20(2)33-27(69-26)12-25-23-7-6-21-11-22(9-10-50(21,3)24(23)13-32(56)51(25,33)4)68-47-43(66)40(63)44(31(17-55)73-47)74-49-45(39(62)36(59)30(16-54)72-49)75-48-42(65)38(61)35(58)29(15-53)71-48/h19,21-25,27-31,33-49,52-55,57-66H,5-18H2,1-4H3/t19-,21+,22+,23-,24+,25+,27+,28-,29-,30-,31-,33+,34-,35+,36-,37+,38+,39+,40-,41-,42-,43-,44+,45-,46-,47-,48+,49+,50+,51-/m1/s1 TVRRDUXJKROMDX-CXLJPAHDSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC(=O)[C@]3([C@H]2C[C@H]2[C@@H]3C(=C(O2)CC[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O NPC137674 n.a. UNPD220694 C23H34O10 470.2151973 -1.4452 2.89 0.357 10 4 151.98 5 4 33 0 InChI=1S/C23H34O10/c1-9-5-6-12-15(9)20-16(10(2)21(29)32-20)13(7-23(12,4)33-11(3)25)30-22-19(28)18(27)17(26)14(8-24)31-22/h5,10,12-20,22,24,26-28H,6-8H2,1-4H3/t10-,12+,13-,14+,15-,16+,17+,18-,19+,20+,22+,23+/m0/s1 ZNMCOJBZEUXWLQ-CXIJGQNYSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@@](C)(OC(=O)C)[C@H]3[C@@H]([C@@H]4[C@@H]2[C@H](C)C(=O)O4)C(=CC3)C)[C@@H]([C@H]([C@@H]1O)O)O NPC137698 n.a. [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-2,6-dimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 25262417 UNPD168990 C21H24O13 484.1216908 -3.7828 2.34 -0.733 6 7 204.83 8 3 34 1 InChI=1S/C21H24O13/c1-30-12-5-9(22)6-13(31-2)19(12)34-21-18(28)17(27)16(26)14(33-21)7-32-20(29)8-3-10(23)15(25)11(24)4-8/h3-6,14,16-18,21-28H,7H2,1-2H3/t14-,16-,17+,18-,21+/m1/s1 GOHYIMBLNWLTCR-OACYRQNASA-N COc1cc(O)cc(c1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O)OC NPC137702 n.a. UNPD36877 C28H40O5 456.2875744 1.6949 3.99 5.42 4 0 65.74 11 2 33 2 InChI=1S/C28H40O5/c1-5-8-27(29)32-18-22(4)25-14-12-21(3)16-26-17-24(20-31-26)11-7-10-23(13-15-25)19-33-28(30)9-6-2/h10,12,17,20,25H,4-9,11,13-16,18-19H2,1-3H3/b21-12+,23-10-/t25-/m1/s1 HRDQGQBHRFWIQU-QKSPPNDISA-N CCCC(=O)OC/C/1=C\CCc2coc(c2)C/C(=C/C[C@H](CC1)C(=C)COC(=O)CCC)/C NPC13771 n.a. UNPD51616 C22H25NO3 351.1834437 -0.042 3.44 2.257 4 0 54.45 0 5 26 0 InChI=1S/C22H25NO3/c1-12-19-18(25)11-17-15-5-4-13-10-14(24)6-8-21(13,2)16(15)7-9-22(17,19)20(26)23(12)3/h6,8,10-12,15-16,19H,4-5,7,9H2,1-3H3/t12-,15+,16-,19-,21-,22+/m0/s1 SDZYQQIPDOLYGT-GVUUNMLASA-N O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]23C1=CC(=O)[C@@H]3[C@@H](N(C2=O)C)C)C NPC137712 n.a. 10712843 ZINC000095912781 12645 C20H30O5 350.2093241 -0.1267 3.11 3.239 5 1 72.83 0 4 25 0 InChI=1S/C20H30O5/c1-12-14(22)15(23)16-17(2,3)6-5-7-18(16,4)20(12)9-8-19(25-20)10-13(21)24-11-19/h12,14,16,22H,5-11H2,1-4H3/t12-,14-,16+,18+,19-,20-/m1/s1 VXIXIHJLRHFDIK-SMBUSNGSSA-N O=C1OC[C@]2(C1)CC[C@@]1(O2)[C@H](C)[C@@H](O)C(=O)[C@@H]2[C@]1(C)CCCC2(C)C NPC137714 n.a. UNPD200853 C31H44O5 496.3188745 2.517 4.32 8.384 3 0 61.83 4 5 36 1 InChI=1S/C31H44O5/c1-18-15-22(34-19(2)32)16-21-17-25-30(7)12-9-23-28(4,5)26(35-20(3)33)11-13-29(23,6)24(30)10-14-31(25,8)36-27(18)21/h15-16,23-26H,9-14,17H2,1-8H3/t23-,24-,25-,26-,29-,30+,31-/m0/s1 GSOQDUALHDCWOK-DBQMAJNHSA-N CC(=O)Oc1cc2C[C@@H]3[C@](Oc2c(c1)C)(C)CC[C@@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C NPC137717 n.a. 78358336 C20H24O9 408.1420323 -0.745 2.67 1.176 9 2 128.59 1 6 29 0 InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11+,15?,17?,18?,19-,20-/m1/s1 FPUXKXIZEIDQKW-FTFMYPOGSA-N O=C1O[C@@H]2[C@@]([C@@H]1C)(O)[C@@]13C4(C2)[C@H](OC3=O)C[C@H](C24C(O1)OC(=O)[C@@H]2O)C(C)(C)C NPC137720 n.a. N,N-dimethyl-1-methylsulfinylmethanamine 22084557 C4H11NOS 121.056135 -0.1956 1.57 -1.288 2 0 39.52 2 0 7 0 InChI=1S/C4H11NOS/c1-5(2)4-7(3)6/h4H2,1-3H3 LSFFXMCJKHTWMT-UHFFFAOYSA-N CN(CS(=O)C)C NPC137732 n.a. methyl (Z)-octadec-11-enoate 5364505 UNPD114050 C19H36O2 296.2715304 -2.0917 3.33 8.513 2 0 26.3 16 0 21 2 InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-9H,3-7,10-18H2,1-2H3/b9-8- PVVODBCDJBGMJL-HJWRWDBZSA-N CCCCCC/C=C\CCCCCCCCCC(=O)OC NPC137739 n.a. 1-(methyldisulfanyl)propane 16592 UNPD52438 14683 C4H10S2 122.0223923 1.0584 1.68 2.282 0 0 50.6 3 0 6 0 InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3 PUCHCUYBORIUSM-UHFFFAOYSA-N CCCSSC NPC137742 n.a. methyl furan-3-carboxylate 14918 UNPD136837 23318 C6H6O3 126.0316941 -0.1429 1.79 0.576 2 0 39.44 2 1 9 0 InChI=1S/C6H6O3/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3 ZKHQSQYLKSSYIP-UHFFFAOYSA-N COC(=O)c1cocc1 NPC137755 n.a. (3S,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol 102059190 25503 C28H48O 400.3705162 1.7624 4.43 10.375 1 1 20.23 5 4 29 1 InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h19-23,29H,7-18H2,1-6H3/t20-,21?,22+,23-,26+,27-,28+/m1/s1 CYEADWAQMXQSDD-HSKPTPBYSA-N CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CCC2[C@]1(C)CC[C@@H](C2)O)C)C)C NPC137756 n.a. ZINC000070454396 C30H48O5 487.3423496 -0.2118 4.21 6.416 5 3 100.82 2 5 35 1 InChI=1S/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/p-1/t19-,20+,21-,22-,23-,25+,26-,27+,28-,29-,30-/m1/s1 ZXWLSOQCDSAYHO-BKMAASGUSA-M OC[C@@]1(C)[C@H](O)CC[C@@]2([C@@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@]([C@@H](C1)O)(C)C(=O)[O-])C)C)C NPC137777 n.a. UNPD72035 C32H44O14 652.2731061 -0.2447 3.44 0.306 14 2 198.26 14 2 46 2 InChI=1S/C32H44O14/c1-15-26(42-18(4)35)11-24-28(44-20(6)37)10-23(13-41-17(3)34)25(40)12-27(43-19(5)36)16(2)30(45-21(7)38)31(46-22(8)39)29(15)32(24,9)14-33/h10,24-28,31,33,40H,11-14H2,1-9H3/b23-10+,30-16+/t24-,25-,26-,27-,28-,31+,32+/m0/s1 JNAKVYPKCFIWHI-NOGJPWOSSA-N OC[C@]1(C)[C@H]2C[C@@H](C(=C1[C@@H](OC(=O)C)/C(=C(/C)\[C@H](C[C@@H](/C(=C/[C@@H]2OC(=O)C)/COC(=O)C)O)OC(=O)C)/OC(=O)C)C)OC(=O)C NPC137780 n.a. (2S,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 442677 UNPD96949 C30H26O12 578.1424263 -5.1813 3.44 0.165 2 10 220.76 3 6 42 1 InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m0/s1 XFZJEEAOWLFHDH-DQPHOHOGSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O NPC137783 n.a. octyl docosanoate 80081 UNPD197001 C30H60O2 452.4593312 -7.1421 4.54 14.931 2 0 26.3 28 0 32 2 InChI=1S/C30H60O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30(31)32-29-27-25-10-8-6-4-2/h3-29H2,1-2H3 MWSXIWIELAIOBE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC NPC137784 n.a. (2R,3S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 12800099 C10H13N5O3 251.1018393 -2.0564 1.68 -1.208 8 3 119.31 2 3 18 0 InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7-/m0/s1 OLXZPDWKRNYJJZ-XVMARJQXSA-N OC[C@H]1O[C@@H](C[C@@H]1O)n1cnc2c1ncnc2N NPC137797 n.a. 1-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-4-methylbenzene 11790230 UNPD68817 C15H20 200.1565006 1.9561 3.11 7.284 0 0 0 1 2 15 1 InChI=1S/C15H20/c1-11-5-7-14(8-6-11)15(4)10-9-12(2)13(15)3/h5-8,13H,2,9-10H2,1,3-4H3/t13-,15+/m0/s1 HEVGGTGPGPKZHF-DZGCQCFKSA-N C[C@H]1C(=C)CC[C@@]1(C)c1ccc(cc1)C NPC13780 n.a. (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dihydroxyphenyl)methyl]oxolan-2-one 11782821 UNPD23013 C19H18O6 342.1103383 -1.1112 2.89 2.771 2 2 85.22 4 4 25 0 InChI=1S/C19H18O6/c20-15-3-1-11(7-16(15)21)5-13-9-23-19(22)14(13)6-12-2-4-17-18(8-12)25-10-24-17/h1-4,7-8,13-14,20-21H,5-6,9-10H2/t13-,14+/m0/s1 JJBONXYTPRSQOP-UONOGXRCSA-N O=C1OC[C@@H]([C@H]1Cc1ccc2c(c1)OCO2)Cc1ccc(c(c1)O)O NPC137806 n.a. UNPD44320 C16H12N2O3 280.0847922 -0.7174 2.67 2.394 4 0 53.35 2 4 21 0 InChI=1S/C16H12N2O3/c1-20-12-5-3-4-11-14(12)9-6-7-17-10-8-13(21-2)16(19)18(11)15(9)10/h3-8H,1-2H3 TUAGKYNOMTVKAV-UHFFFAOYSA-N COc1cccc2c1c1ccnc3c1n2c(=O)c(c3)OC NPC137810 n.a. UNPD6083 C21H26O6 374.1729386 2.9816 3.11 1.872 6 0 71.06 5 3 27 0 InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21+/m0/s1 YNGLXZUKGYZCFL-HVSHFNCVSA-N CCO[C@@]12/C=C(/C)\C[C@@H]([C@@H]3[C@@H]([C@@H](O2)C(=C1)C)OC(=O)C3=C)OC(=O)C(=C)C NPC137816 n.a. 7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one 45933923 C27H32O14 580.1792057 -4.8082 2.89 -1.045 10 8 225.06 6 5 41 1 InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10?,16?,18?,20-,21+,22-,23+,24?,25?,26-,27+/m0/s1 DFPMSGMNTNDNHN-CSBXLKJISA-N OCC1O[C@@H](Oc2cc(O)c3c(c2)OC(CC3=O)c2ccc(cc2)O)C([C@@H]([C@@H]1O)O)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O NPC137823 n.a. 192465 UNPD66246 22889 C33H53NO7 575.382203 -3.0999 4.21 4.024 8 4 119.69 3 7 41 0 InChI=1S/C33H53NO7/c1-16-4-7-26-17(2)19-5-6-20-21(23(19)14-34(26)13-16)11-24-22(20)12-27(36)25-10-18(8-9-33(24,25)3)40-32-31(39)30(38)29(37)28(15-35)41-32/h16-26,28-32,35,37-39H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22-,23+,24-,25+,26-,28+,29+,30-,31+,32+,33+/m0/s1 BSSXNTZKMOAXRA-MXXYQIINSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)C(=O)C[C@@H]2[C@@H]3C[C@@H]3[C@H]2CC[C@@H]2[C@H]3CN3C[C@@H](C)CC[C@H]3[C@@H]2C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC137830 n.a. ZINC000136358131 C25H44O12 536.2832768 -2.9319 2.89 -1.064 12 8 198.76 9 3 37 2 InChI=1S/C25H44O12/c1-11-7-13(8-25(3,4)14(11)6-5-12(2)27)35-24-22(33)20(31)18(29)16(37-24)10-34-23-21(32)19(30)17(28)15(9-26)36-23/h12-13,15-24,26-33H,5-10H2,1-4H3/t12-,13+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24+/m0/s1 JPFKTKCDYZBLOK-UWKAYAFWSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3CC(=C(C(C3)(C)C)CC[C@@H](O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC137842 n.a. 3-[3-[5-(3-butoxy-3-oxopropyl)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoic acid 11490410 ZINC000095910499 5427 C30H40O13 608.2468913 -3.4207 3.33 1.683 9 6 201.67 16 3 43 2 InChI=1S/C30H40O13/c1-4-5-10-41-24(34)9-7-17-12-19(18-11-16(6-8-23(32)33)13-20(39-2)25(18)35)29(21(14-17)40-3)43-30-28(38)27(37)26(36)22(15-31)42-30/h11-14,22,26-28,30-31,35-38H,4-10,15H2,1-3H3,(H,32,33)/t22-,26-,27+,28-,30+/m1/s1 CQJZSGNCDIJTLR-ZHTDWIAYSA-N CCCCOC(=O)CCc1cc(OC)c(c(c1)c1cc(CCC(=O)O)cc(c1O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC137850 n.a. UNPD162606 C44H52N8O10 852.3806399 -4.7794 4.32 3.291 17 5 247.22 7 6 62 1 InChI=1S/C44H52N8O10/c1-5-30-41(58)51-21-10-13-31(51)42(59)50(4)33(23-26-15-17-28(45-3)18-16-26)43(60)52-22-19-29(53)24-32(52)38(55)49-36(27-11-7-6-8-12-27)44(61)62-25(2)35(39(56)47-30)48-40(57)37-34(54)14-9-20-46-37/h6-9,11-12,14-18,20,25,30-33,35-36,45,54H,5,10,13,19,21-24H2,1-4H3,(H,47,56)(H,48,57)(H,49,55)/t25-,30-,31+,32+,33-,35-,36+/m0/s1 PCOXSOQWQVRJCH-ZRLVXKIISA-N CNc1ccc(cc1)C[C@H]1C(=O)N2CCC(=O)C[C@@H]2C(=N[C@@H](C(=O)O[C@H]([C@@H](C(=N[C@H](C(=O)N2[C@@H](C(=O)N1C)CCC2)CC)O)N=C(c1ncccc1O)O)C)c1ccccc1)O NPC137868 n.a. ZINC000100093039 C8H10O3 154.0629942 0.2464 2.01 0.729 3 2 57.53 0 1 11 0 InChI=1S/C8H10O3/c1-8(2)6(10)3-5(9)4-7(8)11/h3-4,10-11H,1-2H3 ZITLVRQXJUFZOO-UHFFFAOYSA-N OC1=CC(=O)C=C(C1(C)C)O NPC13787 n.a. 457846 C20H28O6 364.1885886 -1.9745 3 0.248 6 4 107.22 0 3 26 0 InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11?,12-,13+,15-,16-,18?,19?,20+/m0/s1 SDHTXBWLVGWJFT-ATGZISJRSA-N C=C1C2CCC3C(C1=O)([C@H]2O)[C@]1(O)OCC23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C NPC137877 n.a. 3,4-dihydroxybutanoic acid 150929 40726 C4H8O4 120.0422587 -1.1644 1.46 -1.631 4 3 77.76 3 0 8 0 InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8) DZAIOXUZHHTJKN-UHFFFAOYSA-N OCC(CC(=O)O)O NPC137880 n.a. 101470671 UNPD182747 C41H54O15 786.346271 0.1871 4.32 3.579 15 1 199.79 13 6 56 2 InChI=1S/C41H54O15/c1-19-17-40(48)28-15-16-36(9)27-14-13-20(2)51-21(3)39(27,18-50-22(4)42)32(53-24(6)44)29(52-23(5)43)30(36)37(28,10)33(54-25(7)45)34(55-26(8)46)38(40,11)41(31(19)56-41)35(47)49-12/h13-14,21,27-34,48H,1-2,15-18H2,3-12H3/t21-,27+,28-,29+,30+,31-,32+,33-,34+,36+,37+,38-,39-,40-,41+/m1/s1 PGUFYOHQERCXID-BGKFFRIMSA-N COC(=O)[C@@]12O[C@@H]1C(=C)C[C@@]1([C@@]2(C)[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@]2([C@H]1CC[C@@]1([C@@H]2[C@H](OC(=O)C)[C@H](OC(=O)C)[C@]2([C@H]1C=CC(=C)O[C@@H]2C)COC(=O)C)C)C)O NPC137881 n.a. (3,4-dimethoxyphenyl)-[5-(3,4-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanol 16637732 2388 C22H28O7 404.1835032 -1.9717 3.11 1.704 3 2 86.61 8 3 29 0 InChI=1S/C22H28O7/c1-25-17-7-5-13(9-19(17)27-3)21(24)16-12-29-22(15(16)11-23)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21-24H,11-12H2,1-4H3 YHXRGUWLQJECEW-UHFFFAOYSA-N OCC1C(COC1c1ccc(c(c1)OC)OC)C(c1ccc(c(c1)OC)OC)O NPC137887 n.a. (2R,3S,4R)-2-(3,4,5-trihydroxyphenyl)-4-[(2R,3S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol 71664720 UNPD66489 C45H38O21 914.1905582 -9.2495 4.1 -1.678 3 18 391.83 5 9 66 1 InChI=1S/C45H38O21/c46-15-7-18(48)30-29(8-15)64-42(13-3-24(54)37(60)25(55)4-13)39(62)34(30)32-20(50)11-21(51)33-35(40(63)43(66-45(32)33)14-5-26(56)38(61)27(57)6-14)31-19(49)10-17(47)16-9-28(58)41(65-44(16)31)12-1-22(52)36(59)23(53)2-12/h1-8,10-11,28,34-35,39-43,46-63H,9H2/t28-,34-,35+,39-,40-,41+,42+,43+/m0/s1 NVTLDVSBUJGIAD-QHBXHTPSSA-N Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc(c2c1O[C@H](c1cc(O)c(c(c1)O)O)[C@H]([C@@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1cc(O)c(c(c1)O)O)O)O)O)O)c1cc(O)c(c(c1)O)O NPC137894 n.a. UNPD226360 C16H18O9 354.0950822 -2.1962 2.23 -0.876 7 6 164.75 5 2 25 1 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16+/m1/s1 GYFFKZTYYAFCTR-NCZKRNLISA-N O=C(O[C@@H]1[C@H](O)C[C@@](C[C@H]1O)(O)C(=O)O)C=Cc1ccc(c(c1)O)O NPC137900 n.a. 5281491 ZINC000004098163 16194 C19H26O7 366.1678532 0.5884 2.78 0.478 7 2 102.29 3 3 26 0 InChI=1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1 RHVYFOFKEZHFKR-GIKWLFIVSA-N O=C(C(C)C)O[C@@H]1C[C@@]2(C)O[C@](C[C@@H]2O)(/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O NPC137910 n.a. [(9R,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate 6861381 UNPD180803 18151 C21H22O7 386.136553 1.7906 3 3.54 5 0 88.13 5 3 28 0 InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+/t18-,19+/m0/s1 LYUZYPKZQDYMEE-BDWBDONCSA-N C/C=C(/C(=O)O[C@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C)(C)C)\C NPC137915 n.a. 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6,8-dimethoxychromen-4-one 14483219 UNPD91613 C17H14O9 362.063782 -2.9048 2.34 0.493 2 5 145.91 3 3 26 0 InChI=1S/C17H14O9/c1-24-16-11(21)9-10(20)12(22)14(6-3-4-7(18)8(19)5-6)26-15(9)17(25-2)13(16)23/h3-5,18-19,21-23H,1-2H3 KSJBARLBEFNDQZ-UHFFFAOYSA-N COc1c(O)c(OC)c2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O NPC137918 n.a. 1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-11-ol 48704 C20H23NO4 341.1627082 -0.221 3.11 1.718 1 1 51.16 3 4 25 0 InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 QELDJEKNFOQJOY-UHFFFAOYSA-N COc1ccc2c(c1O)c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 NPC13792 n.a. 102515426 37261 C33H53NO7 575.382203 -1.7361 4.21 4.737 8 5 120.64 3 7 41 0 InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23?,24+,25-,26?,27-,28+,29-,30+,31+,32+,33-/m1/s1 XMLLJGHZPHTUKK-KJNRMUPVSA-N OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3(C4C[C@H]4C3[C@H](C)[C@]3(O4)CC[C@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O NPC137923 n.a. (E)-4-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]but-3-en-2-one 638013 ZINC000018189423 C13H20O 192.1514153 2.2521 2.78 4.103 1 0 17.07 2 1 14 0 InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m1/s1 UZFLPKAIBPNNCA-ABZNLYFFSA-N CC(=O)/C=C/[C@@H]1C(=CCCC1(C)C)C NPC137934 n.a. 10415112 UNPD128993 C29H40O10 548.2621475 -2.5035 3.55 0.814 10 4 151.98 2 7 39 0 InChI=1S/C29H40O10/c1-14-7-22(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)24(15-8-23(33)36-12-15)19(31)10-28(18,26)34/h8,13-14,16-22,24-25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22+,24+,25+,26-,27-,28+,29+/m1/s1 MZUKFJRNNJXADZ-NBEHEQKNSA-N O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)C[C@H]([C@@H]2C1=CC(=O)OC1)O)C)C NPC137937 n.a. 44202131 24378 C15H22O5 282.1467238 0.8012 2.56 3.039 5 0 53.99 0 3 20 0 InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10?,11?,13-,14-,15-/m1/s1 BLUAFEHZUWYNDE-YSUSSWRZSA-N O=C1O[C@@H]2O[C@@]3(C)CCC4[C@]2(C([C@H]1C)CC[C@H]4C)OO3 NPC137946 n.a. UNPD179466 C22H30O5 374.2093241 1.9125 3.33 3.026 5 0 65.13 2 3 27 0 InChI=1S/C22H30O5/c1-13-7-6-8-14(2)18(25-16(4)23)9-10-22(5)20(27-22)12-17-15(3)21(24)26-19(17)11-13/h7,17-20H,2-3,6,8-12H2,1,4-5H3/b13-7+/t17-,18+,19+,20+,22+/m1/s1 GZLQBGSKQMKJPQ-VQLWEPJQSA-N CC(=O)O[C@H]1CC[C@]2(C)O[C@H]2C[C@H]2[C@H](C/C(=C/CCC1=C)/C)OC(=O)C2=C NPC137966 n.a. 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 25087702 ZINC000255191535 C38H48O19 808.2789793 -5.0482 3.55 0.411 15 11 304.21 10 6 57 2 InChI=1S/C38H48O19/c1-13(2)5-10-18-20(53-37-31(50)28(47)25(44)21(12-39)54-37)11-19(41)22-26(45)34(32(55-33(18)22)16-6-8-17(40)9-7-16)56-38-35(29(48)24(43)15(4)52-38)57-36-30(49)27(46)23(42)14(3)51-36/h5-9,11,14-15,21,23-25,27-31,35-44,46-50H,10,12H2,1-4H3/t14-,15-,21+,23-,24-,25+,27+,28-,29+,30+,31+,35+,36-,37+,38-/m0/s1 ABEPLDYBWOKMCT-KUBBBFTRSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)oc(c(c3=O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC137967 n.a. UNPD164453 C48H84N2O17 960.5769992 -2.1508 4.65 3.108 19 4 238.75 13 4 67 2 InChI=1S/C48H84N2O17/c1-18-33-46(10,11)41(57)39(56)36(53)23(2)21-47(12,67-34-20-32(50(16)17)37(54)27(6)60-34)42(65-45-38(55)31(49(14)15)19-24(3)59-45)25(4)40(26(5)44(58)63-33)64-35-22-48(13,66-30(9)52)43(28(7)61-35)62-29(8)51/h23-28,31-35,37-43,45,54-57H,18-22H2,1-17H3/t23-,24-,25-,26+,27+,28+,31-,32+,33+,34+,35-,37-,38-,39+,40+,41-,42-,43-,45-,47+,48-/m1/s1 VFMCQWHSZUWDKN-MGLQBNBWSA-N CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@H]([C@](C2)(C)OC(=O)C)OC(=O)C)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H]([C@H]2O)N(C)C)[C@@](C[C@H](C(=O)[C@@H]([C@H](C1(C)C)O)O)C)(C)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O NPC137968 n.a. 7-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one 16211399 UNPD222358 C26H28O14 564.1479056 -5.0401 2.78 -0.878 10 8 225.06 7 5 40 1 InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23-,24-,25+,26-/m1/s1 NTDLXWMIWOECHG-MFMSCHSJSA-N OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@@H]1O)(O)CO NPC137972 n.a. methyl (1S,4aR)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate 10427744 17408 C21H30O4 346.2144094 1.4712 3.33 4.914 4 0 52.6 5 3 25 0 InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16?,17?,20-,21+/m1/s1 WTKBZJAWPZXKJU-MZZRDLGESA-N COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)C2CCC1=CCOC1=O)C NPC137974 n.a. ZINC000070455310 C19H30O4 322.2144094 3.7943 3.11 4.413 4 0 44.76 5 2 23 0 InChI=1S/C19H30O4/c1-17(2,3)13-11-19(7,23-22-15-9-8-10-21-15)12-14(16(13)20)18(4,5)6/h11-12,15H,8-10H2,1-7H3/t15-/m0/s1 NOJFKQPPNORFSH-HNNXBMFYSA-N O=C1C(=CC(C=C1C(C)(C)C)(C)OO[C@H]1CCCO1)C(C)(C)C NPC137987 n.a. UNPD40912 C6H12O6 180.0633881 -3.0642 1.46 -1.458 6 6 121.38 0 1 12 1 InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m1/s1 CDAISMWEOUEBRE-SHFUYGGZSA-N O[C@@H]1[C@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)O)O NPC138001 n.a. [(3S,6aR,6bS,8aR,12aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] hexadecanoate 10032370 30589 C46H80O2 664.6158318 -0.2771 6.3 19.936 2 0 26.3 16 5 48 2 InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-27-28-44(7)37(42(39,4)5)26-29-46(9)38(44)25-24-35-36-34-41(2,3)30-31-43(36,6)32-33-45(35,46)8/h24,36-39H,10-23,25-34H2,1-9H3/t36-,37?,38?,39-,43+,44-,45+,46+/m0/s1 VFSRKCNYYCXRGI-OSSYFQCISA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C NPC138015 n.a. 11452543 ZINC000070687988 11725 C23H37NO5 407.2671733 -3.2502 3.33 0.256 6 3 82.39 4 6 29 0 InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13-,14+,15+,16-,17+,18-,19+,20-,21+,22+,23-/m1/s1 RBSZCNOWHDHRFZ-VHNKBEDGSA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O NPC138021 n.a. (3R,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one 11164637 UNPD101747 11233 C21H24O6 372.1572885 -0.5036 3.11 2.934 2 1 74.22 7 3 27 0 InChI=1S/C21H24O6/c1-24-18-7-5-14(11-20(18)26-3)9-16-15(12-27-21(16)23)8-13-4-6-17(22)19(10-13)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 NWFYESYCEQICQP-JKSUJKDBSA-N COc1cc(ccc1OC)C[C@H]1C(=O)OC[C@@H]1Cc1ccc(c(c1)OC)O NPC138041 n.a. UNPD41036 C11H17N3O5 272.1246457 -4.0412 1.79 -0.401 7 6 136.64 0 3 19 1 InChI=1S/C11H17N3O5/c1-3-2-4-8(17)13-10(12)14-11(4)6(15)5(3)19-9(18)7(11)16/h3-8,15-17H,2H2,1H3,(H3,12,13,14)/p+1/t3-,4-,5-,6-,7-,8+,11-/m1/s1 XKPWNEDMIHIMHY-UTDLPTRGSA-O [NH2+]=C1N[C@@H](O)[C@@H]2[C@@]3(N1)[C@H](O)[C@@H]([C@@H](C2)C)OC(=O)[C@H]3O NPC138065 n.a. 2-amino-3-[4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-1-yl]propanoic acid 5319840 40169 C14H20N2O9 360.1168802 -4.2529 1.79 -4.107 11 6 183.01 6 2 25 2 InChI=1S/C14H20N2O9/c15-6(13(22)23)3-16-2-1-7(18)8(4-16)24-14-12(21)11(20)10(19)9(5-17)25-14/h1-2,4,6,9-12,14,17,19-21H,3,5,15H2,(H,22,23)/t6?,9-,10-,11+,12-,14-/m1/s1 YPZZVPSBAOOJGU-SNXQMOOZSA-N OC[C@H]1O[C@@H](Oc2cn(ccc2=O)CC(C(=O)O)N)[C@@H]([C@H]([C@@H]1O)O)O NPC138102 n.a. (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,11R,12aS,14aR,14bR)-9-acetyloxy-10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid 11158973 UNPD44170 517 C49H78O20 986.5086449 -4.0647 4.65 3.202 20 11 321.28 11 8 69 3 InChI=1S/C49H78O20/c1-21-29(54)31(56)34(59)41(64-21)68-36-30(55)25(53)18-63-42(36)69-37-33(58)32(57)35(40(61)62)67-43(37)66-28-12-13-46(5)26(47(28,6)20-51)11-14-49(8)27(46)10-9-23-24-17-44(3,19-50)38(60)39(65-22(2)52)45(24,4)15-16-48(23,49)7/h9,21,24-39,41-43,50-51,53-60H,10-20H2,1-8H3,(H,61,62)/t21-,24-,25-,26+,27+,28-,29-,30-,31+,32-,33-,34+,35-,36+,37+,38-,39+,41-,42-,43+,44+,45+,46-,47+,48+,49+/m0/s1 LSUHLQPBYGDEQL-FFNBVSDCSA-N OC[C@@]1(C)C[C@H]2C3=CC[C@H]4[C@@]([C@]3(C)CC[C@]2([C@@H]([C@@H]1O)OC(=O)C)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H]([C@]1(C)CO)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O)O NPC138118 n.a. UNPD141715 C20H18O13 466.0747406 -4.2591 2.23 -1.289 7 8 223.67 4 4 33 1 InChI=1S/C20H18O13/c21-4-10-14(27)17(32-19(29)5-1-7(22)12(25)8(23)2-5)18-16(31-10)11-6(20(30)33-18)3-9(24)13(26)15(11)28/h1-3,10,14,16-18,21-28H,4H2/t10-,14-,16+,17+,18+/m1/s1 SYWMLYSEFOKNQT-JZSYTWEISA-N OC[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1c2c(O)c(c(c1)O)O NPC138122 n.a. UNPD211890 C30H36O6 492.2511889 2.0532 4.1 5.246 1 3 96.22 6 4 36 1 InChI=1S/C30H36O6/c1-17(2)7-6-8-18(3)9-10-20-19(11-12-22(31)28(20)33)24-15-23(32)27-26(35-24)16-25-21(29(27)34)13-14-30(4,5)36-25/h7,9,11-12,16,24,31,33-34H,6,8,10,13-15H2,1-5H3/t24-/m0/s1 ZKXNHDOOHYNYTO-DEOSSOPVSA-N CC(=CCc1c(ccc(c1O)O)[C@@H]1CC(=O)c2c(O1)cc1c(c2O)CCC(O1)(C)C)CCC=C(C)C NPC138125 n.a. UNPD184255 C47H74O19 942.4824301 -5.3184 4.54 0.967 19 9 282.21 10 9 66 2 InChI=1S/C47H74O19/c1-20-40(64-35-17-30(50)41(21(2)60-35)65-36-18-31(51)42(22(3)61-36)66-44-39(55)38(54)37(53)32(19-48)63-44)29(49)16-34(59-20)62-24-8-11-45(4)23(14-24)6-7-27-28(45)15-33(52)46(5)26(9-12-47(27,46)57)25-10-13-58-43(25)56/h10,20-24,26-42,44,48-55,57H,6-9,11-19H2,1-5H3/t20-,21-,22-,23-,24+,26+,27-,28+,29+,30+,31+,32-,33-,34+,35+,36+,37-,38+,39-,40-,41-,42-,44+,45+,46+,47+/m1/s1 JCVPZBJISNEYCM-DFPIOUJNSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@H]3C2=CCOC2=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC138142 n.a. 52952745 UNPD200937 C22H28O7 404.1835032 0.0474 3.11 3.225 5 2 94.45 1 3 29 0 InChI=1S/C22H28O7/c1-13-7-5-10-18-20(29-22(2,3)28-18)16(23)9-6-8-14-11-15(26-4)12-17(24)19(14)21(25)27-13/h5-6,8,10-13,16,18,20,23-24H,7,9H2,1-4H3/b8-6+,10-5+/t13-,16-,18-,20-/m0/s1 JMSMAQNHTBWNAJ-PRPVSCSDSA-N COc1cc2/C=C/C[C@H](O)[C@@H]3OC(O[C@H]3/C=C/C[C@@H](OC(=O)c2c(c1)O)C)(C)C NPC138161 n.a. 1-hydroxy-6-(5-hydroxy-4-methoxy-7-methyl-9,10-dioxoanthracen-2-yl)oxy-8-methoxy-3-methylanthracene-9,10-dione 53309223 UNPD160728 C32H22O9 550.1263823 -0.9495 3.99 3.384 4 2 136.43 4 6 41 0 InChI=1S/C32H22O9/c1-13-5-17-25(21(33)7-13)31(37)27-19(29(17)35)9-15(11-23(27)39-3)41-16-10-20-28(24(12-16)40-4)32(38)26-18(30(20)36)6-14(2)8-22(26)34/h5-12,33-34H,1-4H3 HVUHXNVQSAMKTQ-UHFFFAOYSA-N COc1cc(Oc2cc(OC)c3c(c2)C(=O)c2c(C3=O)c(O)cc(c2)C)cc2c1C(=O)c1c(C2=O)cc(cc1O)C NPC138177 n.a. 5,7-dihydroxy-2-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one 42608038 19246 C20H18O6 354.1103383 -0.9066 3 1.334 1 3 96.22 1 4 26 0 InChI=1S/C20H18O6/c1-20(2)6-5-12-15(26-20)4-3-11(19(12)24)16-9-14(23)18-13(22)7-10(21)8-17(18)25-16/h3-8,16,21-22,24H,9H2,1-2H3 NQLFKRRSBSAFQZ-UHFFFAOYSA-N Oc1cc2OC(CC(=O)c2c(c1)O)c1ccc2c(c1O)C=CC(O2)(C)C NPC138179 n.a. (3Z,6E,10Z)-3,7,11-trimethyl-14-propan-2-ylcyclotetradeca-1,3,6,10-tetraene 74764639 C20H32 272.250401 4.1756 3.66 8.26 0 0 0 1 1 20 1 InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12?,17-8+,18-10-,19-11- DMHADBQKVWXPPM-ABYLXWMUSA-N C/C/1=C/CC/C(=C/C/C=C(\C=CC(CC1)C(C)C)/C)/C NPC138180 n.a. 70678833 UNPD127132 C29H34O11 558.2101119 -0.6322 3.44 3.47 9 0 140.71 10 5 40 0 InChI=1S/C29H34O11/c1-15-7-8-20(36-16(2)30)28(6)24(39-26(33)19-10-12-35-14-19)22(37-17(3)31)21-23(29(15,28)40-27(21,4)5)38-25(32)18-9-11-34-13-18/h9-15,20-24H,7-8H2,1-6H3/t15-,20+,21-,22-,23-,24+,28+,29-/m1/s1 CVKSZMJJSHWLSE-QFRBWOKISA-N CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3cocc3)[C@]3([C@@]([C@H]1OC(=O)c1cocc1)(C)[C@H](CC[C@H]3C)OC(=O)C)OC2(C)C NPC138189 n.a. (1S,2S)-2-[2-[(2S,3aR,7bS,11aS,11bR)-6-hydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-5-hydroxy-4-propan-2-ylphenyl]-2,6,6-trimethylcyclohexane-1-carbaldehyde 15346573 UNPD158983 C40H56O5 616.4127749 1.5268 5.31 11.708 3 2 75.99 5 6 45 1 InChI=1S/C40H56O5/c1-22(2)24-17-26-28(19-30(24)42)40(10)16-12-14-38(7,8)35(40)34-33(26)44-36(45-34)27-18-25(23(3)4)31(43)20-29(27)39(9)15-11-13-37(5,6)32(39)21-41/h17-23,32-36,42-43H,11-16H2,1-10H3/t32-,33+,34-,35-,36+,39+,40+/m0/s1 MWDFPCUZRNPYPD-PDPGQQONSA-N O=C[C@H]1C(C)(C)CCC[C@]1(C)c1cc(O)c(cc1[C@H]1O[C@H]2[C@H](O1)c1cc(C(C)C)c(cc1[C@@]1([C@@H]2C(C)(C)CCC1)C)O)C(C)C NPC138205 n.a. (3R)-5,7-dihydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,3-dihydrochromen-4-one 101821354 ZINC000005849236 C20H18O6 354.1103383 -1.0241 3 1.167 1 3 96.22 1 4 26 0 InChI=1S/C20H18O6/c1-20(2)6-5-12-15(26-20)4-3-11(18(12)23)13-9-25-16-8-10(21)7-14(22)17(16)19(13)24/h3-8,13,21-23H,9H2,1-2H3/t13-/m0/s1 JNDPLDZUOFZXIG-ZDUSSCGKSA-N Oc1cc(O)c2c(c1)OC[C@H](C2=O)c1ccc2c(c1O)C=CC(O2)(C)C NPC138208 n.a. (1Z,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[1-hydroxy-2-(4-methylphenyl)ethyl]hepta-1,6-diene-3,5-dione 5321967 21416 C30H30O7 502.1991533 -0.7806 3.99 5.977 3 3 113.29 11 3 37 2 InChI=1S/C30H30O7/c1-19-4-6-20(7-5-19)16-27(35)30(25(33)14-10-21-8-12-23(31)28(17-21)36-2)26(34)15-11-22-9-13-24(32)29(18-22)37-3/h4-15,17-18,27,30-32,35H,16H2,1-3H3/b14-10-,15-11+ QFVCWQNGOCGQJL-YCRUPXPOSA-N COc1cc(/C=C/C(=O)C(C(Cc2ccc(cc2)C)O)C(=O)/C=C\c2ccc(c(c2)OC)O)ccc1O NPC138217 n.a. 2-iodo-2-methylbutane 11665 MOL012637 C5H11I 197.9905484 1.7775 1.9 2.986 0 0 0 1 0 6 0 InChI=1S/C5H11I/c1-4-5(2,3)6/h4H2,1-3H3 NWRZTQFWFPLHHX-UHFFFAOYSA-N CCC(I)(C)C NPC138222 n.a. UNPD188342 C3H6O2S2 137.9809214 -0.4181 1.35 -1.475 2 1 81.81 0 1 7 0 InChI=1S/C3H6O2S2/c4-3-1-6-7(5)2-3/h3-4H,1-2H2/t3-,7-/m0/s1 MVXFWIGJTYCCIF-NOWQDGDBSA-N O[C@@H]1C[S@@](=O)SC1 NPC138233 n.a. 11743436 12586 C27H42O4 430.3083098 -0.238 3.99 5.019 4 1 55.76 0 6 31 1 InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-21,23-24,28H,5-14H2,1-4H3/t15-,16+,17+,18?,19+,20+,21-,23+,24+,25-,26+,27-/m1/s1 WOJKRRDDERNLBU-YXQWTSKDSA-N C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)C1CC(=O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C NPC138261 n.a. (3S,4aR,6aS,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol 111220 ZINC000006031047 C30H50O 426.3861662 2.3656 4.65 11.448 1 1 20.23 0 5 31 1 InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19-,20+,21+,23+,24+,25-,27-,28-,29-,30+/m1/s1 TZVDWGXUGGUMCE-JVHXOXOBSA-N C[C@@H]1CC[C@]2([C@@H]([C@H]1C)[C@]1(C)CC[C@H]3C(=CC[C@@H]4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]1(CC2)C)C NPC138265 n.a. 2,6,10-trimethylpentadecane 19775 40551 C18H38 254.2973512 0.729 3.44 10.399 0 0 0 12 0 18 2 InChI=1S/C18H38/c1-6-7-8-12-17(4)14-10-15-18(5)13-9-11-16(2)3/h16-18H,6-15H2,1-5H3 LBWPYRZGHYVSEL-UHFFFAOYSA-N CCCCCC(CCCC(CCCC(C)C)C)C NPC138272 n.a. UNPD143121 C31H52O 440.4018163 3.3491 4.76 11.954 1 1 20.23 0 5 32 1 InChI=1S/C31H52O/c1-25(2)16-17-27(5)18-19-28(6)21(22(27)20-25)10-14-31(9)29(7)13-12-24(32)26(3,4)23(29)11-15-30(28,31)8/h20-21,23-24,32H,10-19H2,1-9H3/t21-,23+,24+,27-,28-,29+,30+,31-/m1/s1 XTLWNMXYCHABQH-UZUZGVRPSA-N O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@]2(C)CC[C@H]2[C@@]1(C)CC[C@@]1(C2=CC(C)(C)CC1)C)C)C NPC138287 n.a. (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol 15098566 ZINC000013509501 11723 C13H18O8 302.1001675 -2.7193 2.01 -0.682 5 5 128.84 4 2 21 0 InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1 LWEHRPZXRYZMDC-UJPOAAIJSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2OC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC138291 n.a. (2S)-5-hydroxy-2-(2-hydroxyphenyl)-7,8-dimethoxy-2,3-dihydrochromen-4-one 12098358 ZINC000014728122 29708 C17H16O6 316.0946882 -1.4577 2.67 1.183 1 2 85.22 3 3 23 0 InChI=1S/C17H16O6/c1-21-14-8-12(20)15-11(19)7-13(23-17(15)16(14)22-2)9-5-3-4-6-10(9)18/h3-6,8,13,18,20H,7H2,1-2H3/t13-/m0/s1 BTVSNVKVWQGSKK-ZDUSSCGKSA-N COc1c(OC)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)O NPC13830 n.a. UNPD8920 C20H26O6 362.1729386 0.3433 3 0.843 6 1 89.9 4 3 26 0 InChI=1S/C20H26O6/c1-6-9(2)18(22)25-14-7-10(3)16-13(21)8-11(4)20(16,24)17-15(14)12(5)19(23)26-17/h8-9,12,14-15,17,24H,6-7H2,1-5H3/t9-,12+,14+,15-,17+,20-/m1/s1 AFXFTKGOFINZCJ-SASXRNCOSA-N CC[C@H](C(=O)O[C@H]1CC(=C2[C@]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)(O)C(=CC2=O)C)C)C NPC138305 n.a. 10-hydroxy-6H-pyrano[3,2-g]chromen-2-one 324957 UNPD103138 C12H8O4 216.0422587 -0.0764 2.34 1.514 1 1 55.76 0 3 16 0 InChI=1S/C12H8O4/c13-9-4-3-8-6-7-2-1-5-15-11(7)10(14)12(8)16-9/h1,3-6,14H,2H2 JTVCHHJMCONHTC-UHFFFAOYSA-N O=c1ccc2c(o1)c(O)c1c(c2)CC=CO1 NPC138306 n.a. 12308843 ZINC000059778521 4576 C15H24 204.1878008 2.0475 3.11 5.852 0 0 0 0 3 15 1 InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3/t11-,12-,15+/m1/s1 RTBLDXVIGWSICW-JMSVASOKSA-N CC1=C2C[C@@H]3C([C@@]2(CC1)[C@H](C)CC3)(C)C NPC138335 n.a. (2R,4aS,4bS,8R,8aS,10aR)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-2,4,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5-dione 10087144 ZINC000095914367 17246 C20H28O3 316.2038448 1.0121 3.33 3.754 3 1 54.37 1 3 23 0 InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m0/s1 DGUIKAVSMBLZCL-HHDROYBHSA-N C=CC1=CC(=O)[C@H]2[C@H]([C@H]1C)CC[C@@H]1[C@]2(C)CC(=O)[C@@H](C1(C)C)O NPC138347 n.a. 1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol 522266 43305 C15H24O 220.1827154 1.7158 3 4.157 1 1 20.23 0 3 16 0 InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3 FRMCCTDTYSRUBE-UHFFFAOYSA-N C=C1CCC2C(C3C1CCC3(C)O)C2(C)C NPC138356 n.a. UNPD194751 C27H48O7 484.3400039 -2.1085 3.66 2.354 7 7 141.61 5 4 34 1 InChI=1S/C27H48O7/c1-13(2)22(32)17(29)10-14(3)15-11-18(30)24-25(15,4)9-7-20-26(5)8-6-16(28)23(33)21(26)19(31)12-27(20,24)34/h13-24,28-34H,6-12H2,1-5H3/t14-,15-,16+,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27+/m1/s1 DMAQLTLNFFADJT-BFSKCCPLSA-N CC([C@@H]([C@@H](C[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@H]([C@@H]2[C@]1(C)CC[C@@H]([C@@H]2O)O)O)O)C)O)O)C NPC138362 n.a. UNPD192869 C43H52O16 824.3255356 1.155 4.43 6.483 16 0 210.4 19 3 59 3 InChI=1S/C43H52O16/c1-22-34(53-25(4)45)19-33-37(55-27(6)47)18-32(21-52-24(3)44)36(59-42(51)38(56-28(7)48)17-31-15-13-12-14-16-31)20-35(54-26(5)46)23(2)40(57-29(8)49)41(58-30(9)50)39(22)43(33,10)11/h12-18,33-37,41H,19-21H2,1-11H3/b32-18+,38-17-,40-23+/t33-,34-,35+,36-,37-,41+/m0/s1 QDWPZXYTXRKVRK-XYMMJAOASA-N CC(=O)OC/C/1=C\[C@H](OC(=O)C)[C@@H]2C[C@H](OC(=O)C)C(=C(C2(C)C)[C@H](/C(=C(\[C@@H](C[C@@H]1OC(=O)/C(=C/c1ccccc1)/OC(=O)C)OC(=O)C)/C)/OC(=O)C)OC(=O)C)C NPC138397 n.a. (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-ol 90429320 UNPD176043 C30H42O 418.323566 7.4169 4.65 8.973 1 1 20.23 8 1 31 1 InChI=1S/C30H42O/c1-23(2)13-11-16-24(3)14-9-10-15-25(4)17-12-18-26(5)19-20-29-27(6)21-28(31)22-30(29,7)8/h9-20,28,31H,21-22H2,1-8H3/b10-9+,16-11+,17-12+,20-19+,24-14+,25-15+,26-18+/t28-/m1/s1 GKMHSJYLRXLVRG-QZMSTDJESA-N O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(C)C)\C)/C)/C)C NPC138421 n.a. ZINC000015216488 C16H8O9 344.0168318 -1.4573 2.23 0.6 2 2 120.75 1 5 25 0 InChI=1S/C16H8O9/c1-21-14-10(18)9(17)8-7-6-4(15(19)24-13(7)14)2-5-11(23-3-22-5)12(6)25-16(8)20/h2,17-18H,3H2,1H3 PTFVTLJMXFJEBC-UHFFFAOYSA-N COc1c(O)c(O)c2c3c1oc(=O)c1c3c(oc2=O)c2c(c1)OCO2 NPC138432 n.a. 16078254 C28H32O6 464.2198887 1.6477 3.88 2.369 3 2 93.06 4 3 34 0 InChI=1S/C28H32O6/c1-14(2)7-8-17-19(29)13-20(30)22-23(31)18-11-16-12-21-26(5,6)34-27(25(16)32,10-9-15(3)4)28(18,21)33-24(17)22/h7,9,11,13,16,21,29-30H,8,10,12H2,1-6H3/t16-,21?,27+,28-/m0/s1 LWIGRTRTVVPXOZ-PROFRHMCSA-N CC(=CCc1c(O)cc(c2c1O[C@@]13C(=C[C@H]4CC1C(O[C@]3(CC=C(C)C)C4=O)(C)C)C2=O)O)C NPC138433 n.a. ZINC000085697884 C20H28O 284.2140155 2.0344 3.55 7.793 0 0 13.14 2 3 21 1 InChI=1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18+,20+/m0/s1 QXVXYNOIXUIXBI-RHGXJLFNSA-N C=C1CC[C@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C NPC138440 n.a. sodium;icosa-5,8,11,14,17-pentaenoate 44134688 C20H30O2.Na 301.2167552 1.4367 3.44 7.541 2 0 40.13 13 0 22 2 InChI=1S/C20H30O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);/q;+1/p-1 RBZYGQJEMWGTOH-UHFFFAOYSA-M CCC=CCC=CCC=CCC=CCC=CCCCC(=O)[O-].[Na+] NPC138453 n.a. [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 101623725 UNPD21871 C55H88O23 1116.571639 -4.7162 4.98 3.689 23 12 359.97 14 9 78 3 InChI=1S/C55H88O23/c1-24-34(59)38(63)42(67)46(73-24)77-44-35(60)28(58)20-71-48(44)76-33-12-13-51(5)31(52(33,6)23-56)11-14-54(8)32(51)10-9-26-27-19-50(3,4)15-17-55(27,18-16-53(26,54)7)49(69)78-47-43(68)40(65)37(62)30(75-47)22-72-45-41(66)39(64)36(61)29(74-45)21-70-25(2)57/h9,24,27-48,56,58-68H,10-23H2,1-8H3/t24-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,51-,52-,53+,54+,55-/m0/s1 WHBOJASDMBSUJJ-DRGANMMISA-N OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O NPC138460 n.a. [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbut-2-enoate 442150 ZINC000002040493 19212 C21H22O7 386.136553 1.8864 3 3.421 5 0 88.13 5 3 28 0 InChI=1S/C21H22O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20-/m1/s1 FNVCLGWRMXTDSM-WOJBJXKFSA-N CC(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)C=C(C)C)(C)C NPC138466 n.a. 2,3,4-trihydroxy-5-(4-prop-2-enylphenoxy)benzaldehyde 71812224 UNPD225817 C16H14O5 286.0841235 -0.6987 2.67 4.039 1 3 86.99 5 2 21 0 InChI=1S/C16H14O5/c1-2-3-10-4-6-12(7-5-10)21-13-8-11(9-17)14(18)16(20)15(13)19/h2,4-9,18-20H,1,3H2 RHHDLPUNPYIFOT-UHFFFAOYSA-N C=CCc1ccc(cc1)Oc1cc(C=O)c(c(c1O)O)O NPC138469 n.a. 5-[(2R,3S)-3,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol 12314983 UNPD160189 C15H14O6 290.0790382 -2.494 2.45 0.835 1 5 110.38 1 3 21 0 InChI=1S/C15H14O6/c16-9-2-1-7-3-12(19)15(21-13(7)6-9)8-4-10(17)14(20)11(18)5-8/h1-2,4-6,12,15-20H,3H2/t12-,15+/m0/s1 GMPPKSLKMRADRM-SWLSCSKDSA-N Oc1ccc2c(c1)O[C@@H]([C@H](C2)O)c1cc(O)c(c(c1)O)O NPC138474 n.a. UNPD189455 C43H74O14 814.507857 -1.8337 4.65 3.9 14 9 228.22 10 6 57 2 InChI=1S/C43H74O14/c1-21-30(47)32(49)34(51)36(54-21)57-35-33(50)31(48)24(20-44)55-37(35)56-29-15-17-40(6)25-12-11-22-23(43(9,52)27(45)14-16-38(2,3)53-10)13-18-41(22,7)42(25,8)28(46)19-26(40)39(29,4)5/h14,16,21-37,44-52H,11-13,15,17-20H2,1-10H3/b16-14+/t21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33-,34+,35+,36-,37-,40+,41+,42-,43-/m0/s1 AAVHZKFQSMDUHO-IQXNNHECSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)C[C@@H]([C@@]2([C@@H]3CC[C@H]3[C@@]2(C)CC[C@@H]3[C@@]([C@H](/C=C/C(OC)(C)C)O)(O)C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC138477 n.a. ZINC000085493589 C20H20O14 484.0853053 -4.5368 2.12 -1.34 8 9 243.9 7 3 34 1 InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)17(16(28)20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15+,16+,17-,20+/m1/s1 LRSHPKZSGRNHIX-MPWSSXMOSA-N O[C@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O NPC13848 n.a. 3-(8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl)-6-methoxybenzene-1,2-diol 10338211 C21H22O5 354.1467238 -0.192 3.22 3.192 0 2 68.15 2 4 26 0 InChI=1S/C21H22O5/c1-21(2)9-8-15-16(26-21)6-4-12-10-13(11-25-20(12)15)14-5-7-17(24-3)19(23)18(14)22/h4-9,13,22-23H,10-11H2,1-3H3 PPBISUGOQDBBEL-UHFFFAOYSA-N COc1ccc(c(c1O)O)C1COc2c(C1)ccc1c2C=CC(O1)(C)C NPC138488 n.a. 2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol 185605 23702 C20H23NO4 341.1627082 -0.3117 3.11 2.029 1 1 51.16 3 4 25 0 InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3 BMCZTYDZHNTKPR-UHFFFAOYSA-N COc1c(OC)ccc2c1CN1CCc3c(C1C2)cc(c(c3)O)OC NPC138489 n.a. (2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]butanedioic acid 65018 UNPD211494 C22H18O12 474.079826 -2.095 2.56 1.684 8 6 208.12 11 2 34 2 InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/t19-,20-/m1/s1 YDDGKXBLOXEEMN-WOJBJXKFSA-N O=C(O[C@H]([C@H](C(=O)O)OC(=O)C=Cc1ccc(c(c1)O)O)C(=O)O)C=Cc1ccc(c(c1)O)O NPC138498 n.a. ZINC000033902367 C29H50O 414.3861662 1.3 4.54 11.785 1 1 20.23 6 4 30 1 InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22-,23+,25-,26+,27+,28+,29-/m1/s1 YSKVBPGQYRAUQO-UBCZCFGNSA-N CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC[C@H]2[C@]1(C)CC[C@@H](C2)O)C NPC13853 n.a. UNPD165408 C40H48O4 592.35526 4.6049 5.42 11.823 2 2 66.76 7 5 44 1 InChI=1S/C40H48O4/c1-20(2)12-11-13-27-24(9)15-17-28-34(27)39(43)38(42)31(23(7)8)35(28)36-30(18-21(3)4)44-40-33-26(16-14-25(10)32(33)36)19-29(22(5)6)37(40)41/h12,14-19,22-23,30,35-36,41-42H,11,13H2,1-10H3/t30-,35+,36-/m1/s1 LYASLLJCOCDXTP-ZEUZMGHUSA-N CC(=C[C@H]1Oc2c(O)c(cc3c2c([C@@H]1[C@@H]1C(=C(O)C(=O)c2c1ccc(c2CCC=C(C)C)C)C(C)C)c(C)cc3)C(C)C)C NPC138530 n.a. 46886737 UNPD178700 C10H14O3 182.0942943 -0.0934 2.23 -0.022 3 1 38.69 0 1 13 0 InChI=1S/C10H14O3/c1-5-6-3-8(11)10(2)7(6)4-12-9(5)13-10/h6-9,11H,1,3-4H2,2H3/t6-,7+,8+,9+,10+/m1/s1 ULRBKGCIGBUVLG-MBGOZMDMSA-N C=C1[C@H]2OC[C@H]3[C@@H]1C[C@@H]([C@]3(O2)C)O NPC138533 n.a. 1-(1-butoxyethoxy)butane 79117 UNPD198977 C10H22O2 174.1619799 -0.8611 2.34 3.127 2 0 18.46 8 0 12 0 InChI=1S/C10H22O2/c1-4-6-8-11-10(3)12-9-7-5-2/h10H,4-9H2,1-3H3 SWTCCCJQNPGXLQ-UHFFFAOYSA-N CCCCOC(OCCCC)C NPC138549 n.a. (4R,5S)-4-hydroxy-5-[(1S,2R,3R)-1,2,3-trihydroxy-3-phenylpropyl]oxolan-2-one 639643 ZINC000013383477 3189 C13H16O6 268.0946882 -2.1495 2.23 0.547 6 4 107.22 4 2 19 0 InChI=1S/C13H16O6/c14-8-6-9(15)19-13(8)12(18)11(17)10(16)7-4-2-1-3-5-7/h1-5,8,10-14,16-18H,6H2/t8-,10-,11-,12+,13+/m1/s1 ITWCBKGNWXDVFP-XTAFZBPGSA-N O=C1O[C@@H]([C@@H](C1)O)[C@H]([C@@H]([C@@H](c1ccccc1)O)O)O NPC138556 n.a. (8S)-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran 91746663 33716 C15H18O 214.1357652 1.9025 3 5.033 0 0 13.14 0 3 16 1 InChI=1S/C15H18O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h7-9H,4-6H2,1-3H3/t9-/m0/s1 GWQCNWWIXOLIAV-VIFPVBQESA-N C[C@H]1CCc2c(C1)c1c(C)coc1cc2C NPC138572 n.a. (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 42607901 15279 C27H32O14 580.1792057 -4.8082 2.89 -1.045 10 8 225.06 6 5 41 1 InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10?,16-,18?,20-,21+,22?,23-,24-,25?,26+,27+/m0/s1 HXTFHSYLYXVTHC-VVPRDUQFSA-N Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H](C([C@@H]2O)O)O)[C@H]([C@@H](C1O)O)O NPC138577 n.a. UNPD125795 C25H28O5 408.193674 0.3694 3.66 4.071 2 4 97.99 9 2 30 0 InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+/t22-/m1/s1 NCHZAFAGBAEJJJ-UHECEFMRSA-N C/C(=C\Cc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)/CC[C@H](C(=C)C)O NPC138582 n.a. 2,5-dichloro-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione 81630 6203 C8H6Cl2O4 235.964314 0.1482 1.68 1.406 4 0 52.6 2 1 14 0 InChI=1S/C8H6Cl2O4/c1-13-7-3(9)6(12)8(14-2)4(10)5(7)11/h1-2H3 JQVAMWPWHPTLNU-UHFFFAOYSA-N COC1=C(Cl)C(=O)C(=C(C1=O)Cl)OC NPC138583 n.a. UNPD112090 C20H26O5 346.1780239 -0.1013 3.11 0.303 5 2 83.83 2 4 25 0 InChI=1S/C20H26O5/c1-11-12-5-6-14(21)20(9-12,16(11)22)10-13-15-18(2,17(23)25-13)7-4-8-19(15,3)24/h5-6,12-13,15-16,22,24H,1,4,7-10H2,2-3H3/t12-,13-,15-,16-,18-,19-,20+/m1/s1 DTCAYZSGTFVMFV-RSUMPKCXSA-N C=C1[C@@H]2C=CC(=O)[C@]([C@@H]1O)(C2)C[C@H]1OC(=O)[C@]2([C@@H]1[C@](C)(O)CCC2)C NPC138586 n.a. octadeca-9,12,15-trienal 33532 C18H30O 262.2296656 -0.0505 3.33 7.952 1 0 17.07 13 0 19 2 InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3 TUCMDDWTBVMRTP-UHFFFAOYSA-N O=CCCCCCCCC=CCC=CCC=CCC NPC138591 n.a. UNPD126379 C15H20O2 232.1463299 1.5132 2.89 1.619 2 0 34.14 0 2 17 0 InChI=1S/C15H20O2/c1-8(2)15-12-5-10(4)13(16)7-11(12)9(3)6-14(15)17/h5,9,11-12H,6-7H2,1-4H3/t9-,11+,12+/m0/s1 RDQAKTSDUZUBQC-MVWJERBFSA-N C[C@H]1CC(=O)C(=C(C)C)[C@H]2[C@@H]1CC(=O)C(=C2)C NPC138593 n.a. MOL006946 C9H13N5O4 255.0967539 -3.0765 1.46 -1.809 9 5 138.15 1 3 18 0 InChI=1S/C9H13N5O4/c10-6-3-7(12-1-11-6)14(2-13-3)8-4(15)5(16)9(17)18-8/h1-2,4-6,8-9,15-17H,10H2,(H,11,12)/t4-,5+,6-,8-,9+/m1/s1 AZCMSINCRRCFLD-PLLHAEOSSA-N O[C@@H]1[C@@H](O)O[C@H]([C@@H]1O)n1cnc2c1NC=N[C@H]2N NPC138598 n.a. ZINC000095909273 C22H30O9 438.1889825 -1.6039 2.89 0.293 9 4 150.59 2 4 31 0 InChI=1S/C22H30O9/c1-7-6-10(24)18(28)21(4)11(7)16(30-9(3)23)19-22(5)12(14(26)20(29)31-19)8(2)13(25)15(27)17(21)22/h6,8,11-19,25-28H,1-5H3/t8-,11-,12-,13-,14-,15+,16-,17-,18-,19-,21+,22+/m1/s1 RIJNMHDHICMZHI-PLZPLNIXSA-N CC(=O)O[C@H]1[C@H]2OC(=O)[C@@H]([C@@H]3[C@@]2(C)[C@@H]([C@@]2([C@@H]1C(=CC(=O)[C@H]2O)C)C)[C@H]([C@@H]([C@@H]3C)O)O)O NPC138603 n.a. (2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid 445929 UNPD77185 C6H10O7 194.0426527 -2.4112 1.35 -1.54 7 5 127.45 1 1 13 0 InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1 AEMOLEFTQBMNLQ-BKBMJHBISA-N O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O NPC138613 n.a. 5-hydroxy-3-propan-2-ylidene-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-1-benzofuran-2-one 16655065 ZINC000014686808 C31H42O3 462.3133952 6.3832 4.54 8.922 1 1 46.53 11 2 34 2 InChI=1S/C31H42O3/c1-21(2)11-8-12-23(5)13-9-14-24(6)15-10-16-25(7)17-18-26-19-27(32)20-28-29(22(3)4)31(33)34-30(26)28/h11,13,15,17,19-20,32H,8-10,12,14,16,18H2,1-7H3/b23-13+,24-15+,25-17+ LPJLAXYRFCLYIG-HBKYZHKXSA-N C/C(=C\CC/C(=C/Cc1cc(O)cc2c1OC(=O)C2=C(C)C)/C)/CC/C=C(/CCC=C(C)C)\C NPC138630 n.a. [(1S,3S,4aR,5S,6R,6aR,10aS,10bS)-5,6-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] pyridine-3-carboxylate 23583512 UNPD84365 32875 C26H33NO7 471.2257024 0.6025 3.44 2.653 8 2 115.18 3 5 34 0 InChI=1S/C26H33NO7/c1-15-7-5-9-17-23(15,2)20(29)21(30)25(4)24(17,3)18(11-26(34-25)12-19(28)32-14-26)33-22(31)16-8-6-10-27-13-16/h6-8,10,13,17-18,20-21,29-30H,5,9,11-12,14H2,1-4H3/t17-,18-,20-,21-,23-,24-,25-,26-/m0/s1 DKZZSXIGMYMOLZ-AYADQQEJSA-N O=C1OC[C@@]2(C1)C[C@H](OC(=O)c1cccnc1)[C@]1([C@](O2)(C)[C@@H](O)[C@@H]([C@@]2([C@@H]1CCC=C2C)C)O)C NPC138631 n.a. UNPD122516 C41H60O10 712.4186481 0.7455 4.87 3.098 10 2 129.98 5 5 51 0 InChI=1S/C41H60O10/c1-10-23(2)38-26(5)16-17-40(51-38)21-31-19-30(50-40)15-14-25(4)37(49-35-20-34(46-9)36(43)29(8)47-35)24(3)12-11-13-28(7)41(45)22-33(42)27(6)18-32(41)39(44)48-31/h11-14,16-18,23-24,26,29-32,34-38,43,45H,10,15,19-22H2,1-9H3/b12-11+,25-14+,28-13+/t23-,24-,26-,29-,30+,31-,32-,34-,35-,36-,37-,38+,40+,41+/m0/s1 IYBATDVJOWONSJ-YNBDWAATSA-N CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O)[C@@H](C)/C=C/C=C(/[C@]3([C@H](C(=O)O[C@H](C2)C1)C=C(C)C(=O)C3)O)\C)C NPC138651 n.a. UNPD212014 C28H38O15 614.2210705 -2.4636 2.89 0.509 13 8 242.13 14 3 43 3 InChI=1S/C28H38O15/c1-4-27(3,37)9-5-6-14(2)23(35)43-24(36)16-10-15(7-8-17(16)31)40-25-21(20(33)19(32)18(11-29)41-25)42-26-22(34)28(38,12-30)13-39-26/h4,6-8,10,18-22,25-26,29-34,37-38H,1,5,9,11-13H2,2-3H3/t18-,19-,20+,21-,22-,25-,26+,27-,28+/m1/s1 LTJBSRZVOSDZRD-XXGCPNSDSA-N OC[C@H]1O[C@@H](Oc2ccc(c(c2)C(=O)OC(=O)C(=CCC[C@@](C=C)(O)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@@]([C@@H]1O)(O)CO NPC138660 n.a. 3-[12,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 120676 19366 C30H44O9 548.298533 -1.9578 3.77 1.771 9 3 131.75 4 6 39 0 InChI=1S/C30H44O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-25,27,32,34-35H,5-10,12-14H2,1-4H3 NHHVCMQEIZXJDB-UHFFFAOYSA-N COC1CC(OC2CCC3(C(C2)CCC2C3C(=O)C(O)C3(C2(O)CCC3C2=CC(=O)OC2)C)C)OC(C1O)C NPC138672 n.a. UNPD193424 C42H26O27 962.0661456 -7.9345 3.11 -2.684 12 16 472.25 1 8 69 2 InChI=1S/C42H26O27/c43-8-1-5-12(25(49)22(8)46)13-6(2-9(44)23(47)26(13)50)40(62)67-34-11(4-65-38(5)60)66-39(61)7-3-10(45)24(48)27(51)14(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34-36,43-57H,4H2,(H,58,59)/t11-,21-,34+,35-,36-/m0/s1 ZTOKIAYQNMCRRX-LITXNWCZSA-N O=C1O[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]2OC(=O)c4c(c5c1cc(O)c(c5O)O)c(O)c(O)c(c4c1c4C(=O)O[C@H]2[C@@H](C(=O)O)c4c(c(c1O)O)O)O)cc(O)c(c3O)O)O)O NPC138686 n.a. UNPD220075 C46H42ClNO18 931.2090412 -2.9302 4.32 1.238 16 8 305.51 12 8 66 3 InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)/t21-,27-,28-,30+,38-,41+,43+,44-,45+,46+/m1/s1 PLEGMCYXNQPJNV-VAVRAEDDSA-N CC(=O)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(=O)oc2c(c1O)ccc(c2Cl)O)c1ccc2c(c1O)[C@H](O)[C@]13[C@](C2=O)(O1)[C@]1(O)C(=O)C=C(C[C@@]1(C[C@@H]3O)O)C NPC138688 n.a. 3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one 3085830 C25H22O10 482.1212969 -3.3761 3.11 0.66 3 5 155.14 4 5 35 0 InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 FDQAOULAVFHKBX-UHFFFAOYSA-N OCC1Oc2cc(ccc2OC1c1ccc(c(c1)OC)O)C1Oc2cc(O)cc(c2C(=O)C1O)O NPC138719 n.a. 100930481 C23H37NO6 423.2620879 -3.8233 3.22 -0.774 7 4 102.62 4 6 30 0 InChI=1S/C23H37NO6/c1-4-24-9-21(10-29-2)6-5-14(25)23-12-7-11-13(30-3)8-22(28,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-28H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21+,22-,23+/m1/s1 FNRMXORIKJLSGX-IXNKIKKASA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](O)[C@@H]([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O NPC138723 n.a. ZINC000070455149 C19H21NO3 311.1521435 -0.4816 3.11 3.861 2 0 38.77 5 3 23 0 InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1-,8-4-,9-5+ DLKOUKNODPCIHZ-OPYLDTOVSA-N O=C(N1CCCCC1)/C=C/C=C\C=C/c1ccc2c(c1)OCO2 NPC138748 n.a. (6S,7S,8R)-6,8-bis(2,4-dihydroxyphenyl)-7-(3,5-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-diol 10696347 ZINC000039183703 863 C28H24O8 488.1471177 -3.5279 3.66 2.561 0 8 161.84 3 5 36 1 InChI=1S/C28H24O8/c29-15-1-3-20(23(34)10-15)22-8-14-7-19(33)12-25(36)27(14)28(21-4-2-16(30)11-24(21)35)26(22)13-5-17(31)9-18(32)6-13/h1-7,9-12,22,26,28-36H,8H2/t22-,26+,28+/m1/s1 QQGGCAFWTCETPD-ZEZZXZOMSA-N Oc1ccc(c(c1)O)[C@H]1Cc2cc(O)cc(c2[C@H]([C@H]1c1cc(O)cc(c1)O)c1ccc(cc1O)O)O NPC138751 n.a. UNPD33199 C34H53NO10 635.3669469 -4.2455 3.99 1.923 11 5 166.22 6 7 45 1 InChI=1S/C34H53NO10/c1-7-17(3)29(39)44-26-25-19(15-35-14-16(2)8-9-23(35)31(25,6)40)20-13-32-27(33(20,41)28(26)38)21(37)12-22-30(32,5)11-10-24(43-18(4)36)34(22,42)45-32/h16-17,19-28,37-38,40-42H,7-15H2,1-6H3/t16-,17+,19-,20-,21+,22-,23-,24-,25+,26+,27+,28-,30-,31+,32+,33-,34+/m0/s1 JGLGBGJPSFTVOW-ROYCHNIZSA-N CC[C@H](C(=O)O[C@H]1[C@H](O)[C@]2(O)[C@H]([C@H]3[C@H]1[C@](C)(O)[C@H]1N(C3)C[C@H](CC1)C)C[C@]13[C@H]2[C@H](O)C[C@H]2[C@]3(C)CC[C@@H]([C@@]2(O1)O)OC(=O)C)C NPC13877 n.a. (3aS,5aR,6R,8S,9aS,9bS)-6,8-dihydroxy-5a-methyl-3,9-dimethylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one 14779603 UNPD16687 C15H20O4 264.1361591 -0.2739 2.67 0.41 4 2 66.76 0 3 19 0 InChI=1S/C15H20O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10-,11+,12+,13-,15-/m0/s1 CXFAEUSGWYVIJU-DMLGPZFASA-N O[C@H]1C[C@@H](O)[C@]2([C@H](C1=C)[C@H]1OC(=O)C(=C)[C@@H]1CC2)C NPC138770 n.a. cyclohex-2-en-1-ol 13198 C6H10O 98.07316494 -0.3633 2.01 1.079 1 1 20.23 0 1 7 0 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h2,4,6-7H,1,3,5H2 PQANGXXSEABURG-UHFFFAOYSA-N OC1CCCC=C1 NPC138782 n.a. 5,8-dimethylquinoline 17502 ZINC000002035995 C11H11N 157.0891494 1.284 2.56 3.463 1 0 12.89 0 2 12 0 InChI=1S/C11H11N/c1-8-5-6-9(2)11-10(8)4-3-7-12-11/h3-7H,1-2H3 VVLZEQKZPNOPNS-UHFFFAOYSA-N Cc1ccc(c2c1nccc2)C NPC138805 n.a. 38349717 ZINC000031157877 C26H30O7 454.1991533 0.7128 3.55 2.69 6 0 95.34 1 6 33 0 InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19-,20+,23+,24-,25-,26+/m0/s1 MAYJEFRPIKEYBL-NAZIUYNRSA-N O=C1C=C[C@]2([C@@H](C(O1)(C)C)CC(=O)[C@@]1([C@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C NPC138810 n.a. UNPD165975 C19H22O6 346.1416384 1.6429 2.89 0.695 6 1 82.06 3 3 25 0 InChI=1S/C19H22O6/c1-9(2)17(20)23-13-6-10(3)7-19(22)8-11(4)15(25-19)16-14(13)12(5)18(21)24-16/h13-16,22H,1,3-8H2,2H3/t13-,14+,15-,16-,19+/m0/s1 KDFUKFZXLJXCPI-ZHEXZJMTSA-N C=C1C[C@H](OC(=O)C(=C)C)[C@@H]2[C@@H]([C@H]3O[C@@](C1)(O)CC3=C)OC(=O)C2=C NPC138831 n.a. (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one 11490123 15091 C35H64O6 580.4702898 -8.1153 4.65 10.536 6 3 96.22 26 2 41 2 InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-13-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-11-10-12-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33-,34-/m0/s1 PYNFAPLXMQHUNR-KLWQLFHMSA-N CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@H](O1)[C@@H](CCCCCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O NPC138837 n.a. [(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] propanoate 53393572 C13H22O2 210.1619799 1.3985 2.67 3.727 2 0 26.3 3 2 15 0 InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10+,13+/m0/s1 FAFMZORPAAGQFV-OPQQBVKSSA-N CCC(=O)O[C@@H]1C[C@H]2C([C@]1(C)CC2)(C)C NPC138839 n.a. (3S,6bS,8aR,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,7,8,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picen-3-ol 5321743 2169 C30H50O 426.3861662 2.3656 4.65 11.448 1 1 20.23 0 5 31 1 InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19?,20-,21?,23?,24-,25+,27+,28+,29+,30?/m0/s1 TZVDWGXUGGUMCE-CMHBGHAUSA-N CC1CC[C@]2([C@@H]([C@H]1C)C1(C)CCC3C(=CCC4[C@]3(C)CC[C@@H](C4(C)C)O)[C@]1(CC2)C)C NPC13884 n.a. (3R,6S)-3-methyl-6-prop-1-en-2-ylcyclohexen-1-ol 91700416 ZINC000103542924 C10H16O 152.1201151 1.6689 2.45 2.601 1 1 20.23 1 1 11 0 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,8-9,11H,1,4-5H2,2-3H3/t8-,9+/m1/s1 FXVHTIGBZHVHOB-BDAKNGLRSA-N C[C@@H]1CC[C@H](C(=C1)O)C(=C)C NPC138848 n.a. (6R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one 10071143 UNPD145814 C29H46O2 426.3497807 1.3397 4.43 9.456 2 1 37.3 5 4 31 1 InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1 FFKIQLXJMQUBQZ-IRLJAPRMSA-N CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)C NPC138850 n.a. (2S,4S)-1a-(hydroxymethyl)-2,4-dimethoxy-2,4,5,5a,6,6a-hexahydro-1bH-oxireno[5,6]cyclopenta[1,3-d]pyran-6-ol 5318706 11873 C11H18O6 246.1103383 -2.3423 2.01 -1.323 6 2 80.68 3 3 17 0 InChI=1S/C11H18O6/c1-14-6-3-5-7(10(15-2)16-6)11(4-12)9(17-11)8(5)13/h5-10,12-13H,3-4H2,1-2H3/t5?,6-,7?,8?,9?,10-,11?/m0/s1 BVYJKUKAFKCKMT-UIJSOKBXSA-N CO[C@H]1O[C@H](OC)CC2C1C1(CO)OC1C2O NPC138867 n.a. 2-(3,4-dimethoxyphenyl)-7-hydroxy-5,6,8-trimethoxychromen-4-one 10452846 UNPD2891 C20H20O8 388.1158176 -1.2229 2.78 1.273 1 1 92.68 6 3 28 0 InChI=1S/C20H20O8/c1-23-12-7-6-10(8-14(12)24-2)13-9-11(21)15-17(25-3)19(26-4)16(22)20(27-5)18(15)28-13/h6-9,22H,1-5H3 XGOWVPRWNRKCSL-UHFFFAOYSA-N COc1cc(ccc1OC)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)O NPC138870 n.a. UNPD100051 C18H20O4 300.1361591 -0.8045 3 4.476 2 4 80.92 5 2 22 0 InChI=1S/C18H20O4/c1-12-2-4-13(5-3-12)6-8-15(18(22)11-19)14-7-9-16(20)17(21)10-14/h2-10,15,18-22H,11H2,1H3/b8-6+/t15-,18+/m0/s1 PUDJVOUPUJHFDP-WHFNLZNOSA-N OC[C@H]([C@H](c1ccc(c(c1)O)O)/C=C/c1ccc(cc1)C)O NPC138880 n.a. 10263500 9884 C14H8N2O2 236.0585775 -1.1615 2.56 1.227 4 1 51.1 0 4 18 0 InChI=1S/C14H8N2O2/c17-8-1-2-9-10-5-6-15-11-3-4-13(18)16(14(10)11)12(9)7-8/h1-7,15H YMNACIYZMIKRMM-UHFFFAOYSA-N O=c1ccc2c(c1)n1c(=O)ccc3c1c2cc[nH]3 NPC138883 n.a. 4-hydroxy-6-methyl-3,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione 53394331 10882 C30H44O4 468.3239599 4.5362 4.32 7.382 4 1 71.44 9 2 34 1 InChI=1S/C30H44O4/c1-18(2)11-10-16-29(9)22(14-12-19(3)4)17-24-25(31)23(15-13-20(5)6)27(33)30(29,28(24)34)26(32)21(7)8/h11-13,21-22,24,33H,10,14-17H2,1-9H3 JPZOVUTUYMWIOY-UHFFFAOYSA-N CC(=CCCC1(C)C(CC=C(C)C)CC2C(=O)C1(C(=O)C(C)C)C(=C(C2=O)CC=C(C)C)O)C NPC138885 n.a. [(3S,4R,5R,8S,9S,10R,13S,14S,17S)-3-[benzoyl(methyl)amino]-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate 11249447 UNPD59087 16494 C33H50N2O3 522.3821435 0.1765 4.54 9.353 5 0 49.85 7 5 38 1 InChI=1S/C33H50N2O3/c1-21(34(5)6)25-15-16-26-24-13-14-28-30(38-22(2)36)29(35(7)31(37)23-11-9-8-10-12-23)18-20-33(28,4)27(24)17-19-32(25,26)3/h8-12,21,24-30H,13-20H2,1-7H3/t21-,24-,25+,26-,27-,28-,29-,30+,32+,33+/m0/s1 ZQUSGHWWSCAMAR-RWBMJKMJSA-N CC(=O)O[C@H]1[C@H](CC[C@]2([C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](N(C)C)C)C)C)N(C(=O)c1ccccc1)C NPC138886 n.a. 11968656 11907 C58H94O26 1206.603333 -5.3921 4.98 1.036 26 14 393.98 13 11 84 3 InChI=1S/C58H94O26/c1-23(2)15-25-16-56(8,72)47-26-9-10-32-54(6)13-12-33(53(4,5)31(54)11-14-55(32,7)57(26)21-58(47,84-25)76-22-57)80-51-46(83-50-43(71)38(66)34(62)24(3)77-50)44(28(61)19-74-51)81-52-45(82-49-41(69)35(63)27(60)18-73-49)40(68)37(65)30(79-52)20-75-48-42(70)39(67)36(64)29(17-59)78-48/h15,24-52,59-72H,9-14,16-22H2,1-8H3/t24?,25?,26?,27-,28-,29-,30-,31?,32?,33?,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47?,48-,49+,50+,51+,52+,54?,55?,56?,57?,58?/m1/s1 KVKRFLVYJLIZFD-NCZIERPRSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)CO[C@H]([C@@H]3O[C@@H]3OC(C)[C@H]([C@@H]([C@H]3O)O)O)OC3CCC4(C(C3(C)C)CCC3(C4CCC4C53COC3(C5)C4C(C)(O)CC(O3)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC138888 n.a. UNPD6356 C24H48O2 368.3654308 -4.4224 3.88 9.676 2 1 37.3 21 0 26 2 InChI=1S/C24H48O2/c1-23(2)19-15-14-17-21-24(26)20-16-12-10-8-6-4-3-5-7-9-11-13-18-22-25/h23,25H,3-22H2,1-2H3 VCJWPOVKFPKQBF-UHFFFAOYSA-N OCCCCCCCCCCCCCCCC(=O)CCCCCC(C)C NPC138893 n.a. methyl (4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 21594239 MOL006048 C31H50O7 534.3556539 -0.5964 4.1 6.132 7 5 127.45 4 5 38 1 InChI=1S/C31H50O7/c1-26(2)11-12-31(25(37)38-6)19(13-26)18-7-8-21-27(3)14-20(34)24(36)30(16-32,17-33)22(27)9-10-28(21,4)29(18,5)15-23(31)35/h7,19-24,32-36H,8-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,27+,28+,29+,31+/m0/s1 HPKJCCRTIBWLDB-PKCCWALNSA-N COC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)C[C@@H]([C@@H](C1(CO)CO)O)O)(C)C NPC138897 n.a. 46930229 UNPD39161 C41H60N4O11 784.4258587 -3.437 4.32 2.425 15 6 243.45 20 6 56 3 InChI=1S/C41H60N4O11/c1-24(46)54-34-33(25-13-14-31(48)53-23-25)39(3)19-16-27-28(41(39)35(34)56-41)17-20-40(52)22-26(15-18-38(27,40)2)55-32(49)12-8-6-4-5-7-11-30(47)45-29(36(50)51)10-9-21-44-37(42)43/h13-14,23,26-29,33-35,52H,4-12,15-22H2,1-3H3,(H,45,47)(H,50,51)(H4,42,43,44)/t26-,27-,28+,29-,33-,34+,35+,38+,39+,40-,41+/m0/s1 PEBXBUWRJFYUKI-YDQJMSTJSA-N NC(=N)NCCC[C@@H](C(=O)O)N=C(CCCCCCCC(=O)O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@@H]3[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C)O NPC138899 n.a. UNPD125325 C29H36O16 640.2003351 -4.7978 2.89 -0.905 12 10 265.52 12 4 45 3 InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29-/m1/s1 KFEFLPDKISUVNR-NTBOYMNJSA-N OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O NPC138907 n.a. UNPD88360 C20H26O4 330.1831093 1.8661 3.22 2.702 4 0 52.6 4 3 24 0 InChI=1S/C20H26O4/c1-10(2)6-19(21)23-17-9-14-11(3)7-18-16(8-15(14)12(17)4)13(5)20(22)24-18/h10,14-18H,3-9H2,1-2H3/t14-,15-,16+,17-,18+/m0/s1 QWNIBVJIUHRJJG-IECFSIQFSA-N CC(CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)C[C@H]1[C@@H](CC2=C)OC(=O)C1=C)C NPC138909 n.a. 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate 100926557 UNPD116550 36403 C32H38O13 630.2312413 -2.4307 3.55 2.384 11 6 201.67 14 4 45 3 InChI=1S/C32H38O13/c1-2-22-23(15-26(36)41-13-11-18-3-7-20(34)8-4-18)24(30(40)42-14-12-19-5-9-21(35)10-6-19)17-43-31(22)45-32-29(39)28(38)27(37)25(16-33)44-32/h2-10,17,23,25,27-29,31-35,37-39H,11-16H2,1H3/b22-2+/t23-,25+,27+,28-,29+,31-,32-/m0/s1 VMQOLVQBURNDRH-OAGSKOTGSA-N OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@H](/C/2=C\C)CC(=O)OCCc2ccc(cc2)O)C(=O)OCCc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O NPC138925 n.a. (Z,7R,11R)-3,7,11,15-tetra(methyl)hexadec-2-en-1-ol 11301173 17251 C20H40O 296.3079159 1.7816 3.55 8.949 1 1 20.23 13 0 21 2 InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1/i1+1,3+1,4+1,5+1,6+1,7+1,8+1,16+1/t17?,18-,19- BOTWFXYSPFMFNR-WGBUPJQTSA-N O[13CH2]/C=C(/C[13CH2]C[C@@H](C[13CH2]C[C@@H](C[13CH2]CC([13CH3])C)[13CH3])[13CH3])\[13CH3] NPC138932 n.a. (2E,6E,9E)-2,6,10-trimethyldodeca-2,6,9,11-tetraenal 5281534 UNPD31917 25287 C15H22O 218.1670653 3.6381 3 4.762 1 0 17.07 7 0 16 0 InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+ PFSTYGCNVAVZBK-JQGMZEBDSA-N C=C/C(=C/C/C=C(/CC/C=C(/C=O)\C)\C)/C NPC138948 n.a. UNPD129838 C20H24O4 328.1674592 3.0497 3.22 3.773 4 0 52.6 3 3 24 0 InChI=1S/C20H24O4/c1-6-11(2)18(21)24-17-16-13(4)19(22)23-15(16)10-14-9-7-8-12(3)20(14,17)5/h6,9-10,12,17H,7-8H2,1-5H3/b11-6-/t12-,17+,20+/m0/s1 IUILTPPQAYRTKI-VCVVZTQCSA-N C/C=C(\C(=O)O[C@@H]1C2=C(C)C(=O)OC2=CC2=CCC[C@@H]([C@@]12C)C)/C NPC138955 n.a. UNPD5462 C24H30O4 382.2144094 0.7256 3.66 3.59 4 2 66.76 1 5 28 0 InChI=1S/C24H30O4/c1-22-11-4-3-5-16(22)7-8-18-19(22)13-20(25)23(2)17(10-12-24(18,23)27)15-6-9-21(26)28-14-15/h3,5-7,9,14,17-20,25,27H,4,8,10-13H2,1-2H3/t17-,18+,19+,20-,22+,23+,24+/m1/s1 BNUNJCAQDAKNNC-NFWWSSJYSA-N O=c1ccc(co1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@@H]2CC=C2[C@]1(C)CCC=C2)O NPC138977 n.a. 101631696 ZINC000095910391 C25H41NO7 467.2883027 -3.4454 3.33 -0.646 8 3 100.85 6 6 33 0 InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(33-5,17(14)18(13)28)25(29,21(24)26)20(32-4)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1 ZUMVRGDGUZROMJ-DIZROUMASA-N COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)OC)O NPC138994 n.a. (3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol 14335966 UNPD82357 C30H50O4 474.3709101 0.2571 4.32 6.571 4 4 80.92 2 5 34 1 InChI=1S/C30H50O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21+,22+,23-,24+,25+,26+,27-,28+,29+,30+/m0/s1 VEDTYRJAYMXHSG-ZNAAODMYSA-N OC[C@@]1(C)C[C@@H](O)[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@]1(C)CO)O)C NPC13900 n.a. UNPD5797 C84H64O18 1360.409265 -8.6931 8.72 12.167 0 17 353.14 10 17 102 2 InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-54-30-52(93)33-59(98)72(54)81(77-61(100)34-60(99)75-69(42-25-50(91)29-51(92)26-42)65(79(64)82(75)77)37-3-15-45(86)16-4-37)68(40-9-21-48(89)22-10-40)74-56(95)27-43(28-57(74)96)70-66(38-5-17-46(87)18-6-38)80-67(39-7-19-47(88)20-8-39)71-55(31-53(94)32-58(71)97)73-78-63(35-62(101)76(70)83(78)80)102-84(73)41-11-23-49(90)24-12-41/h1-35,64-70,73,79-81,84-101H/t64-,65-,66-,67-,68-,69+,70-,73-,79-,80+,81-,84-/m1/s1 MLJLWGSFBAPOSJ-MPTIFJALSA-N Oc1ccc(cc1)[C@@H]([C@@H]1c2c(O)cc(cc2[C@H]([C@H]2c3c1c(O)cc(c3[C@H]([C@H]2c1ccc(cc1)O)c1cc(O)cc(c1)O)O)c1ccc(cc1)O)O)c1c(O)cc(cc1O)[C@@H]1[C@@H](c2ccc(cc2)O)[C@@H]2c3c1c(O)cc1c3[C@@H](c3c([C@H]2c2ccc(cc2)O)c(O)cc(c3)O)[C@H](O1)c1ccc(cc1)O NPC139000 n.a. ZINC000095910674 C30H46O5 486.3345246 1.5715 4.21 6.716 5 3 94.83 5 4 35 1 InChI=1S/C30H46O5/c1-18(19(2)31)10-13-30(25(34)35)15-14-28(6)20(16-30)8-9-23-27(5)17-21(32)24(33)26(3,4)22(27)11-12-29(23,28)7/h8-9,16,18,21-24,32-33H,10-15,17H2,1-7H3,(H,34,35)/t18-,21-,22+,23-,24-,27+,28-,29-,30+/m1/s1 RCRWNWKSMJGPHS-NGXGCBRHSA-N CC(=O)[C@@H](CC[C@@]1(CC[C@@]2(C(=C1)C=C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)C[C@H]([C@H](C2(C)C)O)O)C)C(=O)O)C NPC139004 n.a. [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate 6420067 9319 C16H27NO5 313.188923 -0.8432 2.56 -0.313 6 2 79.23 7 2 22 0 InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14+,16?/m0/s1 LMFKRLGHEKVMNT-SLTLEMIRSA-N COC(C(C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C NPC139026 n.a. [(2E,5R,8S)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-yl] acetate 14037428 UNPD114560 C16H16O4 272.104859 1.3274 2.78 2.952 4 0 44.76 2 2 20 0 InChI=1S/C16H16O4/c1-3-4-5-6-7-14-8-10-16(20-14)11-9-15(12-18-16)19-13(2)17/h7-8,10,15H,9,11-12H2,1-2H3/b14-7+/t15-,16-/m0/s1 MAHUDAPJBQCAMM-JEYQBLLFSA-N CC#CC#C/C=C/1\C=C[C@]2(O1)CC[C@@H](CO2)OC(=O)C NPC139033 n.a. [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-dodecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] tetradecanoate 101997817 C66H104O4 960.7934618 3.6402 8.28 23.93 4 0 52.6 36 2 70 2 InChI=1S/C66H104O4/c1-13-15-17-19-21-23-24-26-28-30-32-44-64(68)70-60-50-58(8)62(66(11,12)52-60)48-46-56(6)42-36-40-54(4)38-34-33-37-53(3)39-35-41-55(5)45-47-61-57(7)49-59(51-65(61,9)10)69-63(67)43-31-29-27-25-22-20-18-16-14-2/h33-42,45-48,59-60H,13-32,43-44,49-52H2,1-12H3/b34-33+,39-35+,40-36+,47-45+,48-46+,53-37+,54-38+,55-41+,56-42+/t59-,60-/m1/s1 XGHKVVMOZVTXMD-PUOCLZMASA-N CCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)OC(=O)CCCCCCCCCCC)\C)\C)/C)/C)C NPC139037 n.a. (3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 62698 25140 C18H32O16 504.1690349 -6.0072 1.68 -5.629 16 11 268.68 7 3 34 2 InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16+,17?,18?/m1/s1 FYGDTMLNYKFZSV-MRCIVHHJSA-N OC[C@H]1OC(O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1OC1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O NPC139053 n.a. (1S,2R,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol 439990 ZINC000018268580 19742 C7H14O6 194.0790382 -2.6557 1.57 -1.797 6 5 110.38 1 1 13 0 InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5+,6-,7? DSCFFEYYQKSRSV-MVWKSXLKSA-N COC1[C@H](O)[C@@H](O)C([C@H]([C@@H]1O)O)O NPC139055 n.a. UNPD92890 C29H44O7 504.3087037 -0.2187 3.88 2.603 7 4 124.29 7 4 36 0 InChI=1S/C29H44O7/c1-16(2)7-8-25(33)28(6,34)24-10-12-29(35)19-13-21(31)20-14-22(32)23(36-17(3)30)15-26(20,4)18(19)9-11-27(24,29)5/h13-14,16,18,22-25,32-35H,7-12,15H2,1-6H3/t18-,22-,23-,24-,25+,26+,27+,28+,29+/m0/s1 DSUCAAVPQVDURP-FFVARVJKSA-N CC(CC[C@H]([C@@]([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)C2=C[C@@H]([C@H](C[C@]12C)OC(=O)C)O)O)(O)C)O)C NPC139065 n.a. 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate 538920 C12H18O3 210.1255944 0.9544 2.45 1.558 3 0 43.37 3 1 15 0 InChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3 FTCAQUBXEGKQTD-UHFFFAOYSA-N CC(=O)OC(C1CC=C(C(=O)C1)C)(C)C NPC139066 n.a. (3S,4S,5S,9R,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 11875939 7449 C30H50O 426.3861662 2.5109 4.65 11.116 1 1 20.23 5 4 31 1 InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26-,27+,28+,29-,30+/m1/s1 LPZCCMIISIBREI-SLNSELIZSA-N C/C=C(\C(C)C)/CC[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H]([C@H]2C)O)C NPC139075 n.a. UNPD86519 C44H74O18 890.4875155 -5.1557 4.32 2.778 18 11 287.14 12 8 62 3 InChI=1S/C44H74O18/c1-19(16-56-40-37(53)34(50)32(48)28(15-45)60-40)7-12-44(55)20(2)30-27(62-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)59-41-38(54)35(51)33(49)29(61-41)18-58-39-36(52)31(47)26(46)17-57-39/h19-41,45-55H,5-18H2,1-4H3/t19-,20-,21+,22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+/m1/s1 ISFAETRPBLFKQD-YBKKFMIHSA-N OC[C@@H]1O[C@H](OC[C@@H](CC[C@]2(O)O[C@H]3[C@@H]([C@H]2C)[C@]2([C@@H](C3)[C@H]3CC[C@@H]4[C@]([C@H]3CC2)(C)CC[C@H](C4)O[C@H]2O[C@@H](CO[C@H]3OC[C@@H]([C@H]([C@@H]3O)O)O)[C@@H]([C@H]([C@@H]2O)O)O)C)C)[C@H]([C@@H]([C@H]1O)O)O NPC139080 n.a. ZINC000095909670 C20H20O7 372.120903 -1.8862 2.89 1.772 2 5 127.45 3 3 27 0 InChI=1S/C20H20O7/c1-9(2)3-5-11-14(23)8-15-16(17(11)24)18(25)19(26)20(27-15)12-6-4-10(21)7-13(12)22/h3-9,19-24,26H,1-2H3/b5-3+/t19-,20+/m1/s1 AWVLLCIFSAKNJE-BWXLTGRJSA-N CC(/C=C/c1c(O)cc2c(c1O)C(=O)[C@H]([C@@H](O2)c1ccc(cc1O)O)O)C NPC139100 n.a. (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 11968529 9124 C60H102O26 1238.665933 -5.1996 5.2 2.542 26 16 415.98 17 9 86 3 InChI=1S/C60H102O26/c1-24(2)12-11-16-60(10,86-54-49(76)44(71)39(66)30(82-54)22-77-51-46(73)41(68)36(63)25(3)79-51)27-13-18-59(9)35(27)28(62)20-33-57(7)17-15-34(56(5,6)32(57)14-19-58(33,59)8)84-55-50(85-53-48(75)43(70)38(65)29(21-61)81-53)45(72)40(67)31(83-55)23-78-52-47(74)42(69)37(64)26(4)80-52/h12,25-55,61-76H,11,13-23H2,1-10H3/t25-,26-,27?,28?,29+,30+,31+,32?,33?,34?,35?,36-,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,57?,58?,59+,60-/m0/s1 GUHIVRGDCPDENT-MUIGMACHSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3[C@@]2(C)CCC3[C@@](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC139102 n.a. 5,6-dimethoxy-8-(3-methyl-2-oxobutyl)chromen-2-one 5316869 ZINC000033830835 25852 C16H18O5 290.1154237 0.6717 2.67 1.647 2 0 61.83 5 2 21 0 InChI=1S/C16H18O5/c1-9(2)12(17)7-10-8-13(19-3)16(20-4)11-5-6-14(18)21-15(10)11/h5-6,8-9H,7H2,1-4H3 HMZJJKMPHITCIE-UHFFFAOYSA-N COc1cc(CC(=O)C(C)C)c2c(c1OC)ccc(=O)o2 NPC139106 n.a. 1-methyl-4-(6-methylhept-5-en-2-yl)cyclohexa-1,4-diene 6428461 C15H24 204.1878008 4.0296 3.11 5.779 0 0 0 4 1 15 1 InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3 JXZQZARENYGJMK-UHFFFAOYSA-N CC(=CCCC(C1=CCC(=CC1)C)C)C NPC139114 n.a. 10712763 3053 C20H16N2O4 348.111007 -1.587 3 2.133 6 1 79.73 1 5 26 0 InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/i9D VSJKWCGYPAHWDS-QOWOAITPSA-N CCC1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3C(n1c2=O)[2H] NPC139134 n.a. 51018055 UNPD121757 C15H24N2O 248.1888634 -2.804 2.78 1.377 3 0 23.55 0 4 18 0 InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12+,13+,14-/m1/s1 YQMWQSMYVPLYDI-ZOBORPQBSA-N O=C1[C@H]2C[C@@H]([C@H]3N1CCCC3)CN1[C@@H]2CCCC1 NPC13914 n.a. 101676950 20294 C49H36O27 1056.144396 -9.1632 3.88 -1.967 10 18 478.57 3 9 76 1 InChI=1S/C49H36O27/c50-15-2-1-10(3-17(15)52)41-22(57)4-11-16(51)8-18(53)27(42(11)73-41)30-29-31-28(38(65)40(67)39(29)66)26-14(7-21(56)34(61)37(26)64)48(70)76-45(44(30)75-49(31)71)43-23(58)9-72-46(68)12-5-19(54)32(59)35(62)24(12)25-13(47(69)74-43)6-20(55)33(60)36(25)63/h1-3,5-8,22-23,30,41,43-45,50-67H,4,9H2/t22?,23-,30-,41?,43-,44+,45?/m1/s1 VFRPPNXPLILJQH-WGVODWJFSA-N O[C@@H]1COC(=O)c2cc(O)c(c(c2c2c(C(=O)O[C@H]1C1OC(=O)c3cc(O)c(c(c3c3c4C(=O)O[C@H]1[C@H](c1c(O)cc(c5c1OC(C(C5)O)c1ccc(c(c1)O)O)O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O NPC139144 n.a. UNPD192085 C38H38O18 783.2136394 -4.2003 3.66 1.196 13 9 271.59 11 6 56 3 InChI=1S/C38H38O18/c1-17(39)50-15-27-30(44)32(46)34(48)37(55-27)53-25-13-22(42)12-24-23(25)14-26(36(52-24)19-5-9-21(41)10-6-19)54-38-35(49)33(47)31(45)28(56-38)16-51-29(43)11-4-18-2-7-20(40)8-3-18/h2-14,27-28,30-35,37-38,44-49H,15-16H2,1H3,(H2-,40,41,42,43)/p+1/t27-,28-,30-,31-,32+,33+,34-,35-,37-,38-/m1/s1 NRMCGRZJALTCIN-UGSGSFAZSA-O OC(=[O+]C[C@H]1O[C@@H](OC2=Cc3c(cc(cc3OC2=C2C=CC(=O)C=C2)O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O)C=Cc1ccc(cc1)O NPC139156 n.a. UNPD183393 C45H78O2 650.6001817 -2.0321 6.19 19.461 2 0 26.3 21 4 47 2 InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23-/t35-,36+,38+,39+,40-,41+,42+,44+,45-/m1/s1 OHLDETMXEXJUDZ-MAXWRIFESA-N CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C\[C@@H](C(C)C)CC)C)C)C1)C NPC139178 n.a. 2,6-dimethyloct-7-en-4-one 102706 C10H18O 154.1357652 1.2196 2.45 3.044 1 0 17.07 5 0 11 0 InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8-9H,1,6-7H2,2-4H3 VUSBHGLIAQXBSW-UHFFFAOYSA-N C=CC(CC(=O)CC(C)C)C NPC139182 n.a. 91700424 15781 C14H22 190.1721507 1.1185 3 6.3 0 0 0 0 2 14 1 InChI=1S/C14H22/c1-10-3-4-13-12(10)9-11-5-7-14(13,2)8-6-11/h5,7,10-13H,3-4,6,8-9H2,1-2H3 CFEBVBFXLFAFIO-UHFFFAOYSA-N CC1CCC2C1CC1CCC2(C)C=C1 NPC13919 n.a. (E)-3-(4-ethoxyphenyl)prop-2-enoic acid 704218 UNPD74858 38539 C11H12O3 192.0786442 0.3199 2.34 2.828 2 1 46.53 4 1 14 0 InChI=1S/C11H12O3/c1-2-14-10-6-3-9(4-7-10)5-8-11(12)13/h3-8H,2H2,1H3,(H,12,13)/b8-5+ DZLOUWYGNATKKZ-VMPITWQZSA-N CCOc1ccc(cc1)/C=C/C(=O)O NPC139209 n.a. [(1S,5R,6R,7R,8S)-7-(3,4-dimethoxyphenyl)-5-methoxy-6-methyl-2-oxo-3-prop-2-enyl-8-bicyclo[3.2.1]oct-3-enyl] acetate 3083437 UNPD187786 C23H28O6 400.1885886 0.323 3.33 2.718 4 0 71.06 8 3 29 0 InChI=1S/C23H28O6/c1-7-8-16-12-23(28-6)13(2)19(20(21(16)25)22(23)29-14(3)24)15-9-10-17(26-4)18(11-15)27-5/h7,9-13,19-20,22H,1,8H2,2-6H3/t13-,19+,20-,22+,23+/m1/s1 TVDQUJSTRADHSU-WWDCKHPPSA-N C=CCC1=C[C@@]2(OC)[C@H]([C@@H](C1=O)[C@@H]([C@H]2C)c1ccc(c(c1)OC)OC)OC(=O)C NPC139230 n.a. (4R)-4-methyldodecane 92178749 MOL005296 C13H28 184.2191009 -1.2688 2.89 7.676 0 0 0 9 0 13 1 InChI=1S/C13H28/c1-4-6-7-8-9-10-12-13(3)11-5-2/h13H,4-12H2,1-3H3/t13-/m1/s1 UZTXSMATBUWDDZ-CYBMUJFWSA-N CCCCCCCC[C@@H](CCC)C NPC139274 n.a. (3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan 10454576 UNPD22429 13380 C23H28O7 416.1835032 -1.257 3.22 2.278 2 0 64.61 7 4 30 0 InChI=1S/C23H28O7/c1-24-17-7-6-13(8-18(17)25-2)21-15-11-30-22(16(15)12-29-21)14-9-19(26-3)23(28-5)20(10-14)27-4/h6-10,15-16,21-22H,11-12H2,1-5H3/t15-,16-,21-,22+/m0/s1 MFIHSKBTNZNJIK-WWLNLUSPSA-N COc1cc(ccc1OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC NPC139306 n.a. 8-amino-9-carbamoyl-7-oxophenoxazine-2-carboxylic acid 16658737 UNPD49516 C14H9N3O5 299.0542204 -1.8551 2.12 1.799 7 4 146.06 2 3 22 0 InChI=1S/C14H9N3O5/c15-11-7(18)4-9-12(10(11)13(16)19)17-6-3-5(14(20)21)1-2-8(6)22-9/h1-4H,15H2,(H2,16,19)(H,20,21) KWCIFDPCOYGUFV-UHFFFAOYSA-N OC(=N)c1c2nc3cc(ccc3oc2cc(=O)c1N)C(=O)O NPC139321 n.a. (7aS,8aR)-4,6,6,8a-tetramethyl-5,7,7a,8-tetrahydrocyclopropa[7,8]cyclohepta[3,5-b]pyran-2-one 10443954 UNPD33814 C15H20O2 232.1463299 2.3182 2.89 4.013 2 0 26.3 0 3 17 0 InChI=1S/C15H20O2/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(16)17-9/h5,10H,6-8H2,1-4H3/t10-,15+/m0/s1 PWSPHWLLNDWGKG-ZUZCIYMTSA-N O=c1oc(C)c2c(c1)[C@]1(C)C[C@@H]1CC(C2)(C)C NPC139323 n.a. 2-(2-chloro-1,3-dihydroxypropan-2-yl)-5-hydroxy-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one 5317838 8986 C19H18ClNO5 375.0873504 -1.1887 2.78 1.417 4 3 90.23 3 4 26 0 InChI=1S/C19H18ClNO5/c1-21-12-5-3-2-4-10(12)18(25)16-13(24)7-14-11(17(16)21)6-15(26-14)19(20,8-22)9-23/h2-5,7,15,22-24H,6,8-9H2,1H3 OYGSTYGNRLPAMK-UHFFFAOYSA-N OCC(C1Oc2c(C1)c1c(c(c2)O)c(=O)c2c(n1C)cccc2)(CO)Cl NPC139325 n.a. 5-hydroxy-4-oxopentanoic acid 10080438 ZINC000014500555 30498 C5H8O4 132.0422587 -1.0961 1.57 -1.482 4 2 74.6 4 0 9 0 InChI=1S/C5H8O4/c6-3-4(7)1-2-5(8)9/h6H,1-3H2,(H,8,9) HVCNSAJVIFXBHU-UHFFFAOYSA-N OCC(=O)CCC(=O)O NPC13933 n.a. 2-(4-hydroxyphenyl)ethyl 3-(4-hydroxyphenyl)prop-2-enoate 86163337 UNPD218222 C17H16O4 284.104859 -0.3834 2.89 3.877 2 2 66.76 6 2 21 0 InChI=1S/C17H16O4/c18-15-6-1-13(2-7-15)5-10-17(20)21-12-11-14-3-8-16(19)9-4-14/h1-10,18-19H,11-12H2 ZCFLGZLKECDZFW-UHFFFAOYSA-N O=C(C=Cc1ccc(cc1)O)OCCc1ccc(cc1)O NPC139337 n.a. cyclotetracosane 520449 C24H48 336.3756015 -6.912 4.1 13.656 0 0 0 0 1 24 1 InChI=1S/C24H48/c1-2-4-6-8-10-12-14-16-18-20-22-24-23-21-19-17-15-13-11-9-7-5-3-1/h1-24H2 OOTMSKDHDITFHF-UHFFFAOYSA-N C1CCCCCCCCCCCCCCCCCCCCCCC1 NPC139352 n.a. 6-[2-hydroxy-6-(hydroxymethyl)-4-methylphenoxy]-3-[(1S)-1-hydroxy-3-methylbutyl]-2-methoxybenzoic acid 71608329 ZINC000207173757 C21H26O7 390.1678532 -0.3949 3 3.246 4 4 116.45 8 2 28 0 InChI=1S/C21H26O7/c1-11(2)7-15(23)14-5-6-17(18(21(25)26)20(14)27-4)28-19-13(10-22)8-12(3)9-16(19)24/h5-6,8-9,11,15,22-24H,7,10H2,1-4H3,(H,25,26)/t15-/m0/s1 UBLWVDAGKZUFHH-HNNXBMFYSA-N OCc1cc(C)cc(c1Oc1ccc(c(c1C(=O)O)OC)[C@H](CC(C)C)O)O NPC139353 n.a. (5aS,9aS)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one 442187 UNPD171384 3971 C15H22O2 234.1619799 1.2074 2.89 4.264 2 0 26.3 0 3 17 0 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)11-9-17-13(16)10(11)5-6-12(14)15/h12H,4-9H2,1-3H3/t12-,15+/m0/s1 ZERYGJQXPPRRCW-SWLSCSKDSA-N O=C1OCC2=C1CC[C@@H]1[C@]2(C)CCCC1(C)C NPC139354 n.a. (2R,4aR,4bS,7S,10aS)-7-ethenyl-2-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one 158755 UNPD29244 C20H30O2 302.2245802 1.5292 3.44 5.16 2 1 37.3 1 3 22 1 InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1 QOWLIQGNZBOQNG-JECYIRHJSA-N C=C[C@]1(C)CC[C@@H]2C(=C1)C(=O)C[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O NPC139366 n.a. MOL006013 C43H70O17 858.4613008 -4.0902 4.32 1.771 17 11 285.75 10 7 60 2 InChI=1S/C43H70O17/c1-38(2)11-12-43(37(55)56-6)21(13-38)20-7-8-25-39(3)14-22(48)34(42(18-46,19-47)26(39)9-10-40(25,4)41(20,5)15-27(43)49)60-36-32(54)33(29(51)24(17-45)58-36)59-35-31(53)30(52)28(50)23(16-44)57-35/h7,21-36,44-54H,8-19H2,1-6H3/t21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36-,39+,40-,41-,43+/m0/s1 GLCAJOUJAOFFLD-YZGPMJIOSA-N OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@@H](C2(CO)CO)CC[C@]2([C@@H]3CC=C3[C@]2(C)C[C@@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)OC)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1O)O)O)O NPC139369 n.a. MOL007655 C36H48O19 784.2789793 -4.717 3.33 -0.887 15 9 282.21 15 5 55 3 InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6-/t16-,21-,24+,26+,27+,28+,29-,30-,31-,32-,33-,34+,35+,36+/m1/s1 KLQXMRBGMLHBBQ-VYBHWCLHSA-N COc1ccc(cc1O)CCO[C@H]1O[C@@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)/C=C\c1ccc(c(c1)OC)O NPC139380 n.a. (2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(5S,6S,8R)-6-(4-hydroxy-3-methoxyphenyl)-2-methyl-8-(6-methylhept-5-en-2-yl)-5-bicyclo[2.2.2]oct-2-enyl]penta-2,4-dien-1-one 102230687 C36H44O6 572.3137891 1.5049 4.76 8.065 2 3 96.22 11 2 42 2 InChI=1S/C36H44O6/c1-21(2)8-7-9-22(3)27-20-28-23(4)16-29(27)36(35(28)25-12-15-31(39)34(18-25)42-6)32(40)19-26(37)13-10-24-11-14-30(38)33(17-24)41-5/h8,10-19,22,27-29,35-39H,7,9,20H2,1-6H3/b13-10+,26-19-/t22?,27-,28?,29?,35+,36-/m1/s1 NWEYCPRNIYPLIB-YJJQOZCHSA-N COc1cc(ccc1O)[C@H]1C2C[C@@H](C([C@@H]1C(=O)/C=C(/C=C/c1ccc(c(c1)OC)O)\O)C=C2C)C(CCC=C(C)C)C NPC139381 n.a. 3,5,7-trihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one 12442954 C21H20O12 464.0954761 -4.5481 2.45 -0.156 7 8 206.6 4 4 33 1 InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2 OIUBYZLTFSLSBY-UHFFFAOYSA-N OCC1OC(Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)C(C(C1O)O)O NPC139387 n.a. 10588505 14995 C17H24O3 276.1725446 1.0958 3 2.734 3 0 43.37 2 1 20 0 InChI=1S/C17H24O3/c1-9-8-11(19)14-15-13(9)17(14,5)7-6-12(16(15,3)4)20-10(2)18/h8,12-15H,6-7H2,1-5H3/t12-,13-,14+,15?,17+/m0/s1 JSEBWGTWIOLTFP-YPIDSRPYSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H]3C(C1(C)C)[C@H]2C(=O)C=C3C)C NPC139389 n.a. (1R,8'S)-6,7-dimethoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-ol 442236 ZINC000030726897 C21H23NO5 369.1576228 -0.498 3.11 1.797 2 1 60.39 2 5 27 0 InChI=1S/C21H23NO5/c1-22-7-6-12-8-16(24-2)17(25-3)9-14(12)21(22)10-13-4-5-15-19(27-11-26-15)18(13)20(21)23/h4-5,8-9,20,23H,6-7,10-11H2,1-3H3/t20-,21+/m0/s1 QDNMFIYGVRUVCE-LEWJYISDSA-N COc1cc2c(cc1OC)CCN([C@@]12Cc2c([C@@H]1O)c1OCOc1cc2)C NPC139398 n.a. ZINC000014588672 C16H22O6 310.1416384 -0.1808 2.56 1.993 5 2 93.06 8 1 22 0 InChI=1S/C16H22O6/c1-10(2)15(19)22-9-16(4,20)13-6-5-12(7-14(13)18)8-21-11(3)17/h5-7,10,18,20H,8-9H2,1-4H3/t16-/m1/s1 JTMPYXWQKWKIRR-MRXNPFEDSA-N CC(=O)OCc1ccc(c(c1)O)[C@@](COC(=O)C(C)C)(O)C NPC139407 n.a. UNPD135723 C19H30N8O8 498.2186599 -4.0631 1.79 -2.742 16 11 287.41 12 2 35 3 InChI=1S/C19H30N8O8/c20-10(8-29)15(30)25-11-2-3-12(27-6-9(7-28)14(21)26-18(27)33)35-13(11)19(34,16(31)32)4-1-5-24-17(22)23/h2-3,6,10-13,28-29,34H,1,4-5,7-8,20H2,(H,25,30)(H,31,32)(H2,21,26,33)(H4,22,23,24)/t10-,11+,12-,13+,19+/m0/s1 GVLLATLXQPLOAJ-XQDIGRRASA-N OC[C@@H](C(=N[C@@H]1C=C[C@H](O[C@H]1[C@@](C(=O)O)(CCCNC(=N)N)O)n1cc(CO)c(=N)nc1O)O)N NPC139413 n.a. [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate 171542 UNPD106940 C38H58O14 738.3826565 -2.7823 4.1 2.573 14 5 199.9 9 7 52 1 InChI=1S/C38H58O14/c1-18-34(52-35-33(44)32(43)31(42)27(16-39)51-35)25(46-5)14-29(48-18)50-22-8-10-36(3)21(13-22)6-7-24-23(36)9-11-37(4)30(20-12-28(41)47-17-20)26(49-19(2)40)15-38(24,37)45/h12,18,21-27,29-35,39,42-45H,6-11,13-17H2,1-5H3/t18-,21+,22-,23-,24+,25-,26-,27+,29-,30-,31+,32-,33+,34-,35-,36-,37+,38-/m0/s1 ITYAEKHTQKSNBZ-LZDXGJHISA-N CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C NPC139425 n.a. 102017603 UNPD173862 10935 C26H38O14 574.2261559 -4.4221 2.78 -2.12 14 9 236.06 3 6 40 2 InChI=1S/C26H38O14/c1-8-4-11(38-21-16(30)15(29)14(28)12(6-27)39-21)18(32)23(3)10(8)5-13-24-7-37-26(36,22(23)24)17(31)9(2)25(24,35)19(33)20(34)40-13/h4,9-19,21-22,27-33,35-36H,5-7H2,1-3H3/t9-,10-,11-,12+,13+,14+,15-,16+,17+,18+,19+,21+,22+,23+,24+,25-,26-/m0/s1 FXBQHLKUFHKBNN-LVIKPBPKSA-N OC[C@H]1O[C@@H](O[C@H]2C=C(C)[C@H]3[C@@]([C@@H]2O)(C)[C@H]2[C@@]4(O)OC[C@]52[C@@H](C3)OC(=O)[C@H]([C@]5([C@H]([C@H]4O)C)O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC13943 n.a. UNPD107832 C15H20Br4O3 563.8145929 2.2853 2.34 4.355 3 1 38.69 4 2 22 0 InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10+,11-,12+,13-,14-,15-/m0/s1 VKCGWMHGGUSMKL-CYMKESKFSA-N C#C[C@@H]([C@H]1C[C@H]([C@H](O1)[C@H]([C@H]1O[C@@H](CC)[C@@H](C[C@@H]1Br)Br)Br)O)Br NPC139440 n.a. 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one 97641303 MOL010262 C22H22O12 478.1111261 -4.4836 2.56 -0.264 7 7 195.6 5 4 34 1 InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22-/m1/s1 CQLRUIIRRZYHHS-LDZBLPKXSA-N OC[C@H]1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@H]1O)O)O NPC139442 n.a. UNPD46787 C25H18O5 398.1154237 -1.3085 3.66 4.327 1 2 75.99 1 6 30 0 InChI=1S/C25H18O5/c1-29-20-12-21-23(18-5-2-13-10-15(26)3-6-17(13)22(18)20)25(24(28)30-21)9-8-14-11-16(27)4-7-19(14)25/h2-7,10-12,26-27H,8-9H2,1H3/t25-/m1/s1 BQMXXGSXHXSQHS-RUZDIDTESA-N COc1cc2OC(=O)[C@]3(c2c2c1c1ccc(cc1cc2)O)CCc1c3ccc(c1)O NPC139460 n.a. (5E)-3,7-dimethylocta-1,5,7-trien-3-ol 5366264 C10H16O 152.1201151 2.0859 2.45 2.399 1 1 20.23 4 0 11 0 InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+ ZJIQIJIQBTVTDY-VOTSOKGWSA-N C=CC(C/C=C/C(=C)C)(O)C NPC139472 n.a. (1R,3S,6S)-6-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol 12358665 UNPD164085 C40H56O4 600.4178603 6.87 5.42 8.964 4 2 65.52 10 4 44 1 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 SZCBXWMUOPQSOX-SHBSHWABSA-N C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C)\C)/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C NPC139473 n.a. 51354127 UNPD200385 C20H15ClO5 370.0608013 -1.076 3 3.406 2 3 79.15 0 5 26 0 InChI=1S/C20H15ClO5/c21-17-18(23)16-11(6-3-7-12(16)22)20(19(17)24)25-13-8-1-4-10-5-2-9-14(26-20)15(10)13/h1-9,17-19,22-24H/t17-,18+,19+/m0/s1 HMNTVNBFGYYJPC-IPMKNSEASA-N Cl[C@H]1[C@H](O)c2c(O)cccc2C2([C@@H]1O)Oc1cccc3c1c(O2)ccc3 NPC139475 n.a. [(6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptan-2-yl] acetate 101306925 ZINC000067910879 1826 C38H58O13 722.3877419 -1.0467 4.21 1.343 13 6 217.35 10 5 51 2 InChI=1S/C38H58O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,20-24,27-30,32,39,41,44-46,48H,11-17H2,1-9H3/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1 KSENPDOZJGRJHR-GPWVBDSWSA-N OC[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]4(C)C(=O)C[C@]5([C@@]([C@@H]4CC=C3C(C2=O)(C)C)(C)C[C@H]([C@@H]5[C@](C(=O)CCC(OC(=O)C)(C)C)(O)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC139478 n.a. 72682946 C17H21NO3.BrH 287.1521435 -0.5627 2.89 1.062 2 1 41.93 1 4 21 0 InChI=1S/C17H21NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-6,12,14,19H,7-10H2,1-2H3;1H QORVDGQLPPAFRS-UHFFFAOYSA-N COc1ccc2c3c1OC1C3(CCN(C2)C)C=CC(C1)O.Br NPC139489 n.a. 3-[(3S,5S,9S,10R,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 10369931 9335 C29H44O9 536.298533 -2.5865 3.66 1.635 9 5 145.91 4 6 38 0 InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3/t16-,18+,19-,20+,21?,22+,24+,25-,26-,27+,28+,29+/m1/s1 KISYRRMFQYIIFQ-YBUIGGMOSA-N OC[C@@]12CC[C@@H](C[C@@]2(O)CCC2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O NPC139493 n.a. (2S,3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 44259801 38201 C22H20O14 508.0853053 -4.8417 2.34 -0.641 8 8 232.9 5 4 36 1 InChI=1S/C22H20O14/c1-33-18-9(25)5-10-11(12(18)26)13(27)19(17(34-10)6-2-3-7(23)8(24)4-6)35-22-16(30)14(28)15(29)20(36-22)21(31)32/h2-5,14-16,20,22-26,28-30H,1H3,(H,31,32)/t14?,15-,16?,20-,22+/m0/s1 VBYFRNFQCXODLK-RKOWQZNSSA-N COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@@H]1O[C@H](C(=O)O)[C@H](C(C1O)O)O NPC139501 n.a. UNPD25787 C25H28O6 424.1885886 1.6353 3.55 3.659 1 3 96.22 6 3 31 0 InChI=1S/C25H28O6/c1-12(2)7-8-15-21-19(11-18(27)25(15)30-6)31-20-10-17(26)16(9-14(5)13(3)4)23(28)22(20)24(21)29/h7,10-11,14,26-28H,3,8-9H2,1-2,4-6H3/t14-/m1/s1 NHOGFBJEVGZZMY-CQSZACIVSA-N COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)C[C@H](C(=C)C)C)O NPC139508 n.a. 1,6-dihydroxy-3-(hydroxymethyl)-8-methoxyanthracene-9,10-dione 147621 ZINC000005999029 18402 C16H12O6 300.0633881 -1.9487 2.56 -0.16 3 3 104.06 2 3 22 0 InChI=1S/C16H12O6/c1-22-12-5-8(18)4-10-14(12)16(21)13-9(15(10)20)2-7(6-17)3-11(13)19/h2-5,17-19H,6H2,1H3 SNBGJGNOQURXCI-UHFFFAOYSA-N OCc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(OC)cc(c1)O NPC139510 n.a. 5-(4-hydroxypentan-2-yl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione 534528 C12H18N2O4 254.1266571 -0.4722 2.12 1.609 6 3 102.48 5 1 18 0 InChI=1S/C12H18N2O4/c1-4-5-12(7(2)6-8(3)15)9(16)13-11(18)14-10(12)17/h4,7-8,15H,1,5-6H2,2-3H3,(H2,13,14,16,17,18) UDJWOFMFUFEJJY-UHFFFAOYSA-N C=CCC1(C(CC(O)C)C)C(=NC(=O)N=C1O)O NPC139520 n.a. (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride 164999 C27H30O16.ClH 611.1612099 -6.1291 2.67 -1.903 11 11 262.28 7 5 43 2 InChI=1S/C27H30O16.ClH/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27;/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1 QDVZZZBBPRFPDG-DHJOXOLYSA-N OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(c(c2)[O-])O)[C@@H]([C@H]([C@@H]1O)O)O.Cl NPC139539 n.a. UNPD134892 C30H48O2 440.3654308 3.2076 4.54 9.094 2 0 34.14 0 5 32 1 InChI=1S/C30H48O2/c1-25(2)19-11-17-29(7)21(27(19,5)15-13-23(25)31)9-10-22-28(6)16-14-24(32)26(3,4)20(28)12-18-30(22,29)8/h19-22H,9-18H2,1-8H3/t19-,20-,21-,22+,27+,28+,29-,30-/m1/s1 BDMVLHLIVNRVFA-PWXAHHPDSA-N O=C1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@H]2CC[C@H]2[C@@]1(C)CC[C@H]1[C@]2(C)CCC(=O)C1(C)C)C)C NPC139546 n.a. (3S)-3,7-dimethylocta-1,6-dien-3-ol 67179 UNPD139439 23496 C10H18O 154.1357652 2.4692 2.45 2.468 1 1 20.23 4 0 11 0 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1 CDOSHBSSFJOMGT-SNVBAGLBSA-N C=C[C@](CCC=C(C)C)(O)C NPC139557 n.a. 4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-2-ene 520384 38551 C10H16 136.1252005 1.0912 2.56 4.425 0 0 0 1 2 10 0 InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3 GJYKUZUTZNTBEC-UHFFFAOYSA-N CC1C=CC2(C1C2)C(C)C NPC139565 n.a. UNPD210275 C16H18O9 354.0950822 -2.1962 2.23 -0.876 7 6 164.75 5 2 25 1 InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/t11-,12-,14-,16-/m1/s1 GYFFKZTYYAFCTR-ZNEHSRBWSA-N O=C(O[C@@H]1[C@H](O)C[C@](C[C@H]1O)(O)C(=O)O)C=Cc1ccc(c(c1)O)O NPC139576 n.a. (2R,3R,4S,5S,6R)-2-[(1R,2S)-1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol 10497611 ZINC000038962292 C16H24O8 344.1471177 -2.7688 2.34 0.012 7 5 128.84 6 2 24 0 InChI=1S/C16H24O8/c1-8(12(18)9-3-5-10(22-2)6-4-9)23-16-15(21)14(20)13(19)11(7-17)24-16/h3-6,8,11-21H,7H2,1-2H3/t8-,11+,12-,13+,14-,15+,16+/m0/s1 JYWSARFDLXXOHT-IBAHWZRKSA-N OC[C@H]1O[C@@H](O[C@H]([C@@H](c2ccc(cc2)OC)O)C)[C@@H]([C@H]([C@@H]1O)O)O NPC139588 n.a. (E)-docos-12-enoic acid 14671634 C22H42O2 338.3184806 -3.4947 3.66 10.468 2 1 37.3 19 0 24 2 InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h10-11H,2-9,12-21H2,1H3,(H,23,24)/b11-10+ XMABYTBFOIFDNU-ZHACJKMWSA-N CCCCCCCCC/C=C/CCCCCCCCCCC(=O)O NPC139608 n.a. UNPD195888 C22H22O12 478.1111261 -4.4439 2.56 -0.524 6 7 195.6 4 4 34 1 InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-27,29-30H,1-2H3/t7-,15+,17-,18+,22-/m1/s1 NAQNISJXKDSYJD-DTXGGWOESA-N COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@H]1O[C@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O NPC139615 n.a. (5S)-5-ethyloxolan-2-one 5325911 UNPD37347 C6H10O2 114.0680796 -0.6314 1.9 1.037 2 0 26.3 1 1 8 0 InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3/t5-/m0/s1 JBFHTYHTHYHCDJ-YFKPBYRVSA-N CC[C@H]1CCC(=O)O1 NPC139619 n.a. 1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol 14038848 C15H24O 220.1827154 1.667 3 3.561 1 1 20.23 0 3 16 0 InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h11-13,16H,5-8H2,1-4H3 FPRYGNYXOFHMLF-UHFFFAOYSA-N CC1=C2CCC(C2C2C(CC1)C2(C)C)(C)O NPC139622 n.a. 1-[(2R)-1-methylpiperidin-2-yl]propan-2-one 1548928 UNPD31609 C9H17NO 155.1310142 -1.0064 2.23 0.769 2 0 20.31 2 1 11 0 InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3/t9-/m1/s1 TYHJMEIBGDDCPA-SECBINFHSA-N CC(=O)C[C@H]1CCCCN1C NPC139665 n.a. 16083121 UNPD4202 37247 C55H88O27 1180.551298 -6.8822 4.54 -0.531 27 14 411.05 12 11 82 3 InChI=1S/C55H88O27/c1-19-12-32(60)55(82-47(19)70)20(2)33-29(81-55)14-26-24-7-6-22-13-23(8-10-53(22,4)25(24)9-11-54(26,33)5)74-51-45(79-50-41(68)38(65)34(61)21(3)73-50)42(69)43(31(16-57)76-51)77-52-46(80-49-40(67)36(63)28(59)18-72-49)44(37(64)30(15-56)75-52)78-48-39(66)35(62)27(58)17-71-48/h19-46,48-52,56-69H,6-18H2,1-5H3/t19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,48+,49+,50+,51-,52+,53+,54+,55-/m1/s1 JEHDEIWQIITMKD-AWIKYMJCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@@]3(O2)OC(=O)[C@@H](C[C@@H]3O)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC139684 n.a. ZINC000059587825 C40H62 542.485152 10.7275 5.86 14.712 0 0 0 19 0 40 2 InChI=1S/C40H62/c1-11-34(4)31-32-40(10)30-18-29-39(9)27-16-24-36(6)21-13-12-20-35(5)23-15-26-38(8)28-17-25-37(7)22-14-19-33(2)3/h11-13,15,19-21,23,25-27,30H,14,16-18,22,24,28-29,31-32H2,1-10H3/b13-12-,23-15+,34-11-,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+ ZOVKFJZVULUMOX-GHKKILLQSA-N C/C=C(\CC/C(=C/CC/C(=C/CC/C(=C/C=C\C=C(\C=C\C=C(\CC/C=C(/CCC=C(C)C)\C)/C)/C)/C)/C)/C)/C NPC139686 n.a. UNPD93262 C35H52O7 584.371304 2.5337 4.54 6.081 7 2 102.29 15 3 42 2 InChI=1S/C35H52O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29,31-33,35,37-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3/b25-10+/t24-,27+,29-,31-,32+,33-,35-/m1/s1 ZOAZAXICYHOXKH-BCHORRIJSA-N C[C@@H](CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)OC(=O)/C(=C/CCC1=CC[C@H](CC1=O)C(=C)C)/C)CCCC1=CC[C@@H](CC1)C(=C)C NPC139690 n.a. (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one 3035218 C29H36O15 624.2054205 -4.4515 3 -0.97 10 7 223.29 8 5 44 1 InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27-,28+,29+/m0/s1 GUMSHIGGVOJLBP-CTUUZZHSSA-N COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O NPC139695 n.a. 101514160 C44H70O17 870.4613008 -4.526 4.43 1.142 17 9 255.91 7 9 61 2 InChI=1S/C44H70O17/c1-18-8-11-44(55-16-18)19(2)30-27(61-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)58-41-38(60-40-36(53)34(51)33(50)28(15-45)57-40)37(31(48)20(3)56-41)59-39-35(52)32(49)26(47)17-54-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3/t18?,19-,20+,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41?,42-,43-,44+/m0/s1 XTGHTMMHUVFPBQ-REMFXBNYSA-N OC[C@H]1O[C@@H](O[C@H]2C(O[C@@H]([C@@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C)O[C@@H]2C[C@H](O)CC3=CC[C@@H]4[C@@H]([C@@]23C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@H](C)[C@]2(O3)CCC(CO2)C)C)[C@@H]([C@H]([C@@H]1O)O)O NPC1397 n.a. 1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione 10163 ZINC000004098684 13035 C15H10O5 270.0528234 -1.8969 2.56 1.564 3 3 94.83 1 3 20 0 InChI=1S/C15H10O5/c16-6-10-11(17)5-9-12(15(10)20)14(19)8-4-2-1-3-7(8)13(9)18/h1-5,16-17,20H,6H2 AMIDUPFSOUCLQB-UHFFFAOYSA-N OCc1c(O)cc2c(c1O)C(=O)c1c(C2=O)cccc1 NPC139716 n.a. methyl (2S)-2-[(3R,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoate 102253061 UNPD129840 C31H50O3 470.3759955 3.6006 4.54 8.442 3 1 46.53 6 4 34 1 InChI=1S/C31H50O3/c1-20(2)10-9-11-21(27(33)34-8)22-14-18-31(7)24-12-13-25-28(3,4)26(32)16-17-29(25,5)23(24)15-19-30(22,31)6/h10,21-22,25-26,32H,9,11-19H2,1-8H3/t21-,22-,25-,26+,29+,30-,31+/m0/s1 DZGFGFULCQNZTI-ZOCRTITISA-N COC(=O)[C@H]([C@@H]1CC[C@]2([C@@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)CC[C@H](C2(C)C)O)C)CCC=C(C)C NPC13973 n.a. UNPD112515 C69H102O31 1426.640506 -6.7682 5.64 1.605 30 16 485.65 20 11 100 3 InChI=1S/C69H102O31/c1-29-53(97-57-48(81)44(77)38(27-90-57)95-59-49(82)45(78)42(75)36(25-70)93-59)47(80)51(84)58(91-29)98-55-52(85)54(96-41(74)16-11-31-9-12-32(89-8)13-10-31)30(2)92-61(55)100-63(88)68-20-19-64(3,4)23-34(68)33-14-15-39-65(5)24-35(73)56(99-60-50(83)46(79)43(76)37(26-71)94-60)67(7,62(86)87)40(65)17-18-66(39,6)69(33,28-72)22-21-68/h9-14,16,29-30,34-40,42-61,70-73,75-85H,15,17-28H2,1-8H3,(H,86,87)/b16-11+/t29-,30+,34+,35+,36-,37-,38-,39-,40-,42+,43-,44+,45+,46+,47-,48-,49-,50-,51+,52-,53-,54-,55+,56+,57+,58-,59+,60+,61-,65-,66-,67+,68+,69+/m1/s1 FVWWKTQCICTOAX-CRWAFTDKSA-N COc1ccc(cc1)/C=C/C(=O)O[C@@H]1[C@H](C)O[C@@H]([C@H]([C@@H]1O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)[C@@H]2CC(CC1)(C)C)CO NPC139745 n.a. UNPD109537 C17H16O6 316.0946882 -1.2242 2.67 0.565 1 3 96.22 2 3 23 0 InChI=1S/C17H16O6/c1-8-11(19)6-15-16(17(8)21)12(20)7-13(23-15)9-3-4-10(18)14(5-9)22-2/h3-6,13,18-19,21H,7H2,1-2H3/t13-/m1/s1 OITGKZXQKMPATO-CYBMUJFWSA-N COc1cc(ccc1O)[C@H]1CC(=O)c2c(O1)cc(c(c2O)C)O NPC139746 n.a. (4aS,8aS)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-1,2-dicarbaldehyde 11413654 31389 C15H22O2 234.1619799 0.6974 2.89 4.485 2 0 34.14 2 2 17 0 InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12?,13-,15+/m0/s1 AZJUJOFIHHNCSV-RGPPAHDHSA-N O=CC1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O NPC139748 n.a. (2S,14Z,20Z)-tricosa-14,20-dien-3,5,10,12,22-pentayne-1,2-diol 17752718 UNPD76673 C23H24O2 332.17763 2.8747 3.77 6.37 2 2 40.46 8 0 25 1 InChI=1S/C23H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)22-24/h1,3-4,9-10,23-25H,5-8,15-17,22H2/b4-3-,10-9-/t23-/m0/s1 QNUJNVFQFSGZFW-HBPAHATJSA-N C#C/C=C\CCCC/C=C\C#CC#CCCCC#CC#C[C@@H](CO)O NPC139751 n.a. [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate 11765904 UNPD170079 C37H48O20 812.2738939 -5.1656 3.33 0.133 16 10 310.28 15 5 57 3 InChI=1S/C37H48O20/c1-15-26(44)28(46)30(48)35(52-15)51-14-24-32(56-25(43)9-6-18-4-7-20(39)22(41)12-18)33(57-36-31(49)29(47)27(45)16(2)53-36)34(54-17(3)38)37(55-24)50-11-10-19-5-8-21(40)23(42)13-19/h4-9,12-13,15-16,24,26-37,39-42,44-49H,10-11,14H2,1-3H3/b9-6+/t15-,16-,24+,26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1 RIHCCESRYIALPG-LQTIFAKJSA-N O=C(O[C@@H]1[C@@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)OC(=O)C)OCCc1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O NPC139768 n.a. 102004847 ZINC000014692418 C28H36O8 500.2410181 1.4737 3.66 3.598 2 1 92.68 8 3 36 0 InChI=1S/C28H36O8/c1-10-15(2)27(29)36-26-21-17(12-19(31-5)24(26)34-8)11-16(3)28(4,30)14-18-13-20(32-6)23(33-7)25(35-9)22(18)21/h10,12-13,16,30H,11,14H2,1-9H3/b15-10-/t16-,28+/m0/s1 ZSAUXCVJDYCLRS-CTGKKMONSA-N C/C=C(\C(=O)Oc1c(OC)c(OC)cc2c1c1c(cc(c(c1OC)OC)OC)C[C@@]([C@H](C2)C)(C)O)/C NPC139795 n.a. 3-(4-chlorophenoxy)-2-hydroxypropanoic acid 101174 C9H9ClO4 216.0189364 -0.2554 1.9 1.224 3 2 66.76 4 1 14 0 InChI=1S/C9H9ClO4/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8,11H,5H2,(H,12,13) HYNAIYBUUSJFKL-UHFFFAOYSA-N OC(C(=O)O)COc1ccc(cc1)Cl NPC139798 n.a. 2-(2,4-dihydroxyphenyl)-8-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-enyl)-8,8a,10,12a-tetrahydroisochromeno[3,4-h]chromen-4-one 5481959 38444 C50H48O12 840.314577 1.2626 5.64 6.943 2 7 203.44 7 8 62 2 InChI=1S/C50H48O12/c1-22(2)8-12-29-43(58)39-34(55)19-35(56)41(48(39)62-46(29)28-15-11-26(52)18-33(28)54)49-42-31(16-24(5)21-50(42,6)7)38-37(60-49)20-36(57)40-44(59)30(13-9-23(3)4)45(61-47(38)40)27-14-10-25(51)17-32(27)53/h8-11,14-20,31,42,49,51-57H,12-13,21H2,1-7H3 YWQPZNOGOSHEGB-UHFFFAOYSA-N CC(=CCc1c(oc2c(c1=O)c(O)cc1c2C2C=C(C)CC(C2C(O1)c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)(C)C)c1ccc(cc1O)O)C NPC139835 n.a. ZINC000085956301 C22H36O3 348.266445 1.0574 3.55 5.89 3 1 46.53 2 4 25 1 InChI=1S/C22H36O3/c1-14(23)25-18-9-10-20(4)16(19(18,2)3)8-11-22-12-15(6-7-17(20)22)21(5,24)13-22/h15-18,24H,6-13H2,1-5H3/t15-,16-,17+,18+,20-,21-,22+/m1/s1 ODNWYCSHXNROPY-BDTXQGIKSA-N CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(C)O)C NPC13986 n.a. octa-1,6-diene 19461 C8H14 110.1095504 1.838 2.34 4.115 0 0 0 4 0 8 0 InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4,6H,1,5,7-8H2,2H3 RJUCIROUEDJQIB-UHFFFAOYSA-N C=CCCCC=CC NPC139866 n.a. [(2R,3S,4R,5R,6S)-6-[(9S)-4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9H-anthracen-9-yl]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate 101629131 C30H28O11 564.1631617 -3.7297 3.55 1.589 8 7 194.21 7 5 41 1 InChI=1S/C30H28O11/c31-12-15-10-18-23(17-2-1-3-19(33)24(17)27(37)25(18)20(34)11-15)30-29(39)28(38)26(36)21(41-30)13-40-22(35)9-6-14-4-7-16(32)8-5-14/h1-11,21,23,26,28-34,36,38-39H,12-13H2/b9-6+/t21-,23+,26-,28+,29-,30+/m1/s1 OWGCMMINSKNONQ-IWTSKDHTSA-N OCc1cc(O)c2c(c1)[C@@H]([C@@H]1O[C@H](COC(=O)/C=C/c3ccc(cc3)O)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1 NPC13990 n.a. (2R,3R,4S)-pentane-1,2,3,4-tetrol 10796790 ZINC000004995360 5219 C5H12O4 136.0735589 -1.9295 1.57 -2.092 4 4 80.92 3 0 9 0 InChI=1S/C5H12O4/c1-3(7)5(9)4(8)2-6/h3-9H,2H2,1H3/t3-,4+,5+/m0/s1 FJGNTEKSQVNVTJ-VPENINKCSA-N OC[C@H]([C@@H]([C@@H](O)C)O)O NPC139906 n.a. 10326402 ZINC000042835543 9628 C40H50O5 610.3658247 2.4401 5.31 8.881 3 1 72.83 2 7 45 1 InChI=1S/C40H50O5/c1-21(2)24-17-23-18-29-40(37(7,8)14-12-16-39(40,10)30(23)33(43)32(24)42)45-34-25(22(3)4)19-26-27(41)20-28-36(5,6)13-11-15-38(28,9)31(26)35(34)44-29/h17-22,29,43H,11-16H2,1-10H3/t29-,38-,39+,40+/m1/s1 FDZOSTAWHXJLCT-TURKYLLISA-N CC(C1=CC2=C[C@H]3Oc4c(O[C@]53[C@@](C2=C(C1=O)O)(C)CCCC5(C)C)c(cc1c4[C@]2(C)CCCC(C2=CC1=O)(C)C)C(C)C)C NPC139929 n.a. 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one 11800467 ZINC000008214971 C30H46O8 534.3192684 -1.0873 3.88 2.428 8 3 114.68 4 6 38 0 InChI=1S/C30H46O8/c1-17-26(32)23(35-4)14-25(37-17)38-19-5-9-27(2)21-6-10-28(3)20(18-13-24(31)36-16-18)8-12-30(28,34)22(21)7-11-29(27,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23-,25+,26+,27-,28-,29+,30+/m1/s1 XRWQBDJPMXRDOQ-IGLPKLRXSA-N CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C NPC139931 n.a. [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] benzoate 101841589 UNPD9507 C54H80O19 1032.52938 -4.9732 5.31 2.947 19 6 257.05 14 9 73 3 InChI=1S/C54H80O19/c1-27-45(58)37(63-8)24-43(65-27)73-48-30(4)68-44(25-38(48)64-9)72-47-29(3)67-42(23-36(47)57)71-46-28(2)66-41(22-35(46)56)69-34-16-17-50(6)33(21-34)15-18-53(61)39(50)26-40(70-49(59)32-13-11-10-12-14-32)51(7)52(60,31(5)55)19-20-54(51,53)62/h10-15,27-30,34-48,56-58,60-62H,16-26H2,1-9H3/t27-,28-,29-,30-,34+,35+,36-,37-,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50+,51-,52-,53+,54-/m1/s1 WRSRWWCYWUIAJH-CVNGJWRWSA-N CO[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3(C(=CC[C@@]4([C@@H]3C[C@@H](OC(=O)c3ccccc3)[C@]3([C@]4(O)CC[C@@]3(O)C(=O)C)C)O)C2)C)O[C@@H]([C@H]1O[C@H]1C[C@@H](OC)[C@@H]([C@H](O1)C)O)C NPC139936 n.a. 73410 UNPD164151 C45H73NO16 883.4929353 -4.7299 4.54 2.366 17 10 258.71 8 9 62 2 InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33-,34+,35-,36+,37+,38-,39+,40-,41-,42+,43-,44-,45+/m0/s1 QCTMYNGDIBTNSK-LFRCBARCSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@@H](CN3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O NPC139940 n.a. (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol 12314479 ZINC000038253525 C29H48O 412.3705162 1.2566 4.54 11.071 1 1 20.23 5 4 30 1 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23-,24-,25+,26-,27-,28-,29+/m0/s1 HCXVJBMSMIARIN-BGDBIVFESA-N CC[C@@H](C(C)C)/C=C/[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC139954 n.a. UNPD218336 C20H30O3 318.2194948 1.3081 3.33 4.511 3 1 46.53 2 3 23 0 InChI=1S/C20H30O3/c1-13-15(7-6-14-10-18(22)23-12-14)20(4)9-5-8-19(2,3)17(20)11-16(13)21/h6,15-17,21H,1,5,7-12H2,2-4H3/t15-,16-,17-,20+/m0/s1 PNIXSRYDZHWMFH-OGNFBWPZSA-N O=C1OCC(=CC[C@H]2C(=C)[C@@H](O)C[C@@H]3[C@]2(C)CCCC3(C)C)C1 NPC139960 n.a. (4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one 70698071 ZINC000072127826 C26H38O3 398.2820951 1.8879 3.99 6.382 3 0 43.37 1 5 29 1 InChI=1S/C26H38O3/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)27)9-13-25(4)17(8-12-26(19,25)5)16-14-22(28)29-15-16/h6,16-18,20H,7-15H2,1-5H3/t16-,17+,18+,20+,24-,25+,26-/m1/s1 BWKLKUMHNBYPDA-APSMHXCZSA-N O=C1OC[C@@H](C1)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C NPC13998 n.a. [(2S,3R,4S,5R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate 14588328 UNPD145403 C62H100O29 1308.635027 -6.5394 5.09 0.713 29 16 451.51 14 11 91 3 InChI=1S/C62H100O29/c1-24-47(88-52-46(78)48(30(66)22-82-52)89-51-43(75)37(69)28(64)20-81-51)41(73)45(77)53(85-24)90-49-38(70)29(65)21-83-55(49)91-56(79)62-16-15-57(2,3)17-26(62)25-9-10-33-59(6)13-12-35(58(4,5)32(59)11-14-60(33,7)61(25,8)18-34(62)67)87-54-44(76)40(72)39(71)31(86-54)23-84-50-42(74)36(68)27(63)19-80-50/h9,24,26-55,63-78H,10-23H2,1-8H3/t24-,26-,27-,28+,29+,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44+,45+,46+,47-,48-,49+,50-,51-,52-,53-,54-,55-,59-,60+,61+,62+/m0/s1 VIOIVRWPFHCJTK-HRVZHFCNSA-N O[C@H]1[C@H](O)CO[C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(C[C@H]1O)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C NPC13999 n.a. (3E)-3-[2-[(4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-hydroxyoxolan-2-one 101677694 C20H30O3 318.2194948 1.7623 3.33 6.352 3 1 46.53 2 3 23 1 InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7,15-17,21H,1,5-6,8-12H2,2-4H3/b14-7+/t15?,16-,17?,20+/m0/s1 DYYYQLXAGIXUGM-ADFWPNBCSA-N OC1OC(=O)/C(=C/CC2C(=C)CC[C@@H]3[C@]2(C)CCCC3(C)C)/C1 NPC139999 n.a. UNPD184103 C19H18O14 470.0696553 -4.0493 2.01 -2.553 11 8 232.9 0 5 33 2 InChI=1S/C19H18O14/c20-6-1-4-9-10-5(2-8(21)19(29,18(10,27)28)33-14(9)11(6)22)16(25)32-13-7(31-15(4)24)3-30-17(26)12(13)23/h1-2,7-8,10,12-13,17,20-23,26-29H,3H2/t7-,8+,10+,12-,13-,17-,19+/m1/s1 ALNFFELGYXTKSO-SFUVMVBISA-N O[C@H]1[C@H](O)OC[C@@H]2[C@H]1OC(=O)C1=C[C@H](O)[C@]3(C([C@@H]1c1c(C(=O)O2)cc(c(c1O3)O)O)(O)O)O NPC140008 n.a. (4R,4aR,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one 6432179 UNPD20797 31347 C10H16O2 168.1150298 0.2477 2.34 2.412 2 0 26.3 0 2 12 0 InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1 LSRNBGXEEKNZHN-RBXMUDONSA-N C[C@H]1COC(=O)[C@H]2[C@@H]1CC[C@@H]2C NPC140034 n.a. UNPD59132 C21H16O6 364.0946882 0.1505 3.11 2.908 1 1 78.13 1 5 27 0 InChI=1S/C21H16O6/c1-21(2)8-7-10-13(27-21)9-14-16(18(10)24-3)19-15(20(23)25-14)11-5-4-6-12(22)17(11)26-19/h4-9,22H,1-3H3 WXXBWKZFEQJHCJ-UHFFFAOYSA-N COc1c2C=CC(Oc2cc2c1c1oc3c(c1c(=O)o2)cccc3O)(C)C NPC14004 n.a. UNPD184451 C5H11NO3 133.0738932 -1.9293 1.57 -0.686 4 4 72.72 0 1 9 0 InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5- RMCNETIHECSPMZ-ZXFHETKHSA-N O[C@@H]1[C@H](O)CNC[C@@H]1O NPC140046 n.a. UNPD223210 C28H40O 392.3079159 6.2841 4.43 9.239 0 0 9.23 9 2 29 1 InChI=1S/C28H40O/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-28(7)18-16-26-20-24(5)19-25(6)27(26)29-28/h11,13,15-16,18-20H,8-10,12,14,17H2,1-7H3/b22-13+,23-15+/t28-/m0/s1 CHCAVZYPOPAWQX-OBLZIOOISA-N C/C(=C\CC[C@@]1(C)C=Cc2c(O1)c(C)cc(c2)C)/CC/C=C(/CCC=C(C)C)\C NPC140052 n.a. UNPD206847 C10H14O4 198.0892089 0.0787 2.12 -0.077 4 2 66.76 0 2 14 0 InChI=1S/C10H14O4/c1-5-6-3-4-10(2,13)8(11)7(6)14-9(5)12/h7-8,11,13H,3-4H2,1-2H3/t7-,8+,10-/m0/s1 DIOYTQUSBRSEBD-XKSSXDPKSA-N O=C1O[C@H]2C(=C1C)CC[C@]([C@@H]2O)(C)O NPC140070 n.a. UNPD201165 C57H94O27 1210.598248 -7.8498 4.76 -0.908 27 15 414.21 14 11 84 3 InChI=1S/C57H94O27/c1-21-8-11-57(74-19-21)22(2)35-31(84-57)13-28-26-7-6-25-12-30(29(62)14-56(25,5)27(26)9-10-55(28,35)4)76-52-44(71)41(68)47(34(18-61)79-52)81-54-49(83-53-43(70)40(67)37(64)32(16-59)77-53)48(38(65)33(17-60)78-54)82-50-45(72)46(24(15-58)20-73-50)80-51-42(69)39(66)36(63)23(3)75-51/h21-54,58-72H,6-20H2,1-5H3/t21-,22+,23+,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,45-,46-,47+,48+,49-,50+,51+,52-,53+,54+,55+,56+,57-/m1/s1 CVDFCNHHYJDZOS-SWGCUWBJSA-N OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@]2([C@H]4C[C@H]3[C@@H]2[C@@H]([C@]2(O3)CC[C@H](CO2)C)C)C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)CO)O)O)O NPC140076 n.a. ZINC000059588101 C15H24 204.1878008 2.2966 3.11 5.598 0 0 0 0 2 15 1 InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3/t14-,15-/m0/s1 RMZHSBMIZBMVMN-GJZGRUSLSA-N C=C1CCC[C@@]2([C@H]1CC(=C(C)C)CC2)C NPC140081 n.a. UNPD69564 C21H26O8 406.1627678 1.405 2.89 0.95 8 0 108.5 6 3 29 0 InChI=1S/C21H26O8/c1-10(2)19(24)27-15-8-11(3)14(23)6-7-21(5)18(29-21)17-16(15)13(20(25)28-17)9-26-12(4)22/h11,15,17-18H,1,6-9H2,2-5H3/t11-,15+,17+,18+,21-/m0/s1 UBOLKRSAKMGLTQ-XRJAEYSFSA-N CC(=O)OCC1=C2[C@@H](C[C@H](C)C(=O)CC[C@]3([C@@H]([C@@H]2OC1=O)O3)C)OC(=O)C(=C)C NPC140099 n.a. (4Z,8Z)-13-oxabicyclo[10.1.0]trideca-4,8-diene 6025413 C12H18O 178.1357652 1.1271 2.67 3.488 1 0 12.53 0 2 13 0 InChI=1S/C12H18O/c1-2-4-6-8-10-12-11(13-12)9-7-5-3-1/h3-6,11-12H,1-2,7-10H2/b5-3-,6-4- OWUVDWLTQIPNLN-GLIMQPGKSA-N C1C/C=C\CCC2C(CC/C=C\1)O2 NPC14013 n.a. (1S,2R)-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-1,2-dihydronaphthalene-2,3-dicarboxamide 71448963 C34H32N2O8 596.215866 -3.042 4.1 4.141 4 8 183.07 10 5 44 1 InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/t31-,32-/m0/s1 XENYXHLAFMZULS-ACHIHNKUSA-N Oc1ccc(cc1)CCNC(=O)C1=Cc2cc(O)c(cc2[C@@H]([C@H]1C(=NCCc1ccc(cc1)O)O)c1ccc(c(c1)O)O)O NPC140150 n.a. (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 10579517 ZINC000137986274 C39H54O5 602.3971248 2.3998 5.2 11.758 4 2 83.83 5 6 44 1 InChI=1S/C39H54O5/c1-34(2)20-22-39(33(42)43)23-21-37(6)27(28(39)24-34)13-14-30-36(5)18-17-31(35(3,4)29(36)16-19-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,28-31,40H,14,16-24H2,1-7H3,(H,42,43)/b15-10+/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1 PSKOYUFGDWKJBO-CEDKKCENSA-N O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)/C=C/c1ccc(cc1)O NPC140154 n.a. 8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 86289611 UNPD66859 C27H30O14 578.1635556 -5.3671 2.89 -1.342 10 9 236.06 5 5 41 1 InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1 LYGPBZVKGHHTIE-JZUNINQASA-N OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O NPC140170 n.a. methyl (3R,5R)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylate 53239460 C35H32O15 692.1741203 -2.3258 3.66 3.367 9 7 246.81 14 4 50 2 InChI=1S/C35H32O15/c1-47-34(45)35(46)17-28(48-30(42)11-5-19-2-8-22(36)25(39)14-19)33(50-32(44)13-7-21-4-10-24(38)27(41)16-21)29(18-35)49-31(43)12-6-20-3-9-23(37)26(40)15-20/h2-16,28-29,33,36-41,46H,17-18H2,1H3/b11-5+,12-6+,13-7+/t28-,29-,33?,35?/m1/s1 IUYABVGRAQOSDI-FTNZMWSISA-N COC(=O)C1(O)C[C@@H](OC(=O)/C=C/c2ccc(c(c2)O)O)C([C@@H](C1)OC(=O)/C=C/c1ccc(c(c1)O)O)OC(=O)/C=C/c1ccc(c(c1)O)O NPC140175 n.a. UNPD99327 C30H22O11 558.1162115 -4.6706 3.55 0.563 6 6 183.21 2 7 41 1 InChI=1S/C30H22O11/c31-15-5-1-13(2-6-15)25-21(36)11-18-19(34)12-23-30(28(18)40-25)29(38,27(39-23)14-3-7-16(32)8-4-14)26(37)24-20(35)9-17(33)10-22(24)41-30/h1-10,12,21,25,27,31-33,35-36,38H,11H2/t21-,25+,27+,29-,30+/m0/s1 JTLAASAWWOBQSW-LXOKDWSYSA-N Oc1ccc(cc1)[C@H]1OC2=C(C[C@@H]1O)C(=O)C=C1[C@]32Oc2cc(O)cc(c2C(=O)[C@]3(O)[C@H](O1)c1ccc(cc1)O)O NPC140182 n.a. (1R,2R,3S,4R)-6-[(E)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-3-(3,4-dihydroxyphenyl)cyclohex-5-ene-1,2,4-tricarboxylic acid 10531154 UNPD99655 C27H24O14 572.1166054 -2.9179 2.89 0.114 10 8 256.42 11 3 41 2 InChI=1S/C27H24O14/c28-15-4-1-11(7-17(15)30)8-19(25(35)36)41-20(32)6-3-12-9-14(24(33)34)21(13-2-5-16(29)18(31)10-13)23(27(39)40)22(12)26(37)38/h1-7,9-10,14,19,21-23,28-31H,8H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/b6-3+/t14-,19-,21+,22+,23-/m1/s1 JSOPGXFFNOKRAX-BWAFDSPASA-N O=C(O[C@@H](C(=O)O)Cc1ccc(c(c1)O)O)/C=C/C1=C[C@@H](C(=O)O)[C@@H]([C@H]([C@H]1C(=O)O)C(=O)O)c1ccc(c(c1)O)O NPC140186 n.a. UNPD133501 C69H52O43 1568.18823 -12.344 4.32 -1.778 20 24 723.61 14 12 112 3 InChI=1S/C69H52O43/c1-15(70)104-59-57-35(14-103-63(96)21-9-29(76)46(85)51(90)39(21)40-23(66(99)109-57)11-31(78)47(86)52(40)91)107-69(60(59)111-64(97)20-8-28(75)44(83)49(88)36(20)18-2-3-25(72)43(82)41(18)80)112-67(100)24-12-32(79)48(87)53(92)55(24)105-33-5-16(4-27(74)42(33)81)61(94)110-58-54(93)56-34(106-68(58)101)13-102-62(95)19-6-17(71)7-26(73)37(19)38-22(65(98)108-56)10-30(77)45(84)50(38)89/h2-12,34-35,54,56-60,68-69,71-93,101H,13-14H2,1H3/t34-,35-,54-,56-,57-,58+,59-,60+,68+,69-/m0/s1 FOYAPBHGYYSSGD-CIJNQFIUSA-N CC(=O)O[C@@H]1[C@@H](OC(=O)c2cc(O)c(c(c2c2ccc(c(c2O)O)O)O)O)[C@@H](O[C@@H]2[C@@H]1OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(c(c1O)O)O)O)O)OC(=O)c1cc(O)c(c(c1Oc1cc(cc(c1O)O)C(=O)O[C@H]1[C@H](O)O[C@@H]2[C@@H]([C@@H]1O)OC(=O)c1cc(O)c(c(c1c1c(C(=O)OC2)cc(cc1O)O)O)O)O)O NPC140191 n.a. (E)-3-[3-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 11382279 UNPD13789 C15H18O9 342.0950822 -2.5462 2.12 -0.396 7 6 156.91 5 2 24 1 InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15+/m1/s1 OHEYCHKLBCPRLZ-VBQORRLJSA-N OC[C@H]1O[C@H](Oc2ccc(cc2O)/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC140193 n.a. (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 71587192 UNPD186382 C48H78O18 942.5188157 -3.1109 4.76 4.87 18 11 294.98 10 8 66 2 InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-38(66-40-36(58)34(56)31(53)25(20-50)62-40)37(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1 OGKRHYLZKFTGGO-RHFDSUMBSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O NPC140196 n.a. [(Z)-2-[(2S,3aS,8S,9R,9aS)-2-methoxy-8-[(E)-4-methoxy-4-methylpent-2-enyl]-2,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-9-yl]ethenyl] 3-methylbut-2-enoate 46884910 UNPD89871 C27H40O6 460.282489 2.4708 3.77 3.906 6 0 63.22 9 3 33 0 InChI=1S/C27H40O6/c1-19(2)16-23(28)31-15-11-21-25(5,13-9-12-24(3,4)29-7)14-10-20-18-32-22-17-26(6,30-8)33-27(20,21)22/h9-12,15-16,21-22H,13-14,17-18H2,1-8H3/b12-9+,15-11-/t21-,22+,25+,26+,27-/m1/s1 VJKNDCFFOHRDMX-NZBFZMOSSA-N COC(/C=C/C[C@@]1(C)CC=C2[C@]3([C@@H]1/C=C\OC(=O)C=C(C)C)O[C@](C[C@@H]3OC2)(C)OC)(C)C NPC140201 n.a. 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid 440186 UNPD189869 C13H16O8 300.0845175 -2.447 2.01 -0.038 7 5 136.68 4 2 21 0 InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1 XSSDYIMYZONMBL-BZNQNGANSA-N OC[C@H]1O[C@@H](Oc2ccc(cc2)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O NPC140230 n.a. 12304285 ZINC000013408699 11629 C20H16O5 336.0997736 0.0525 3.11 3.543 1 1 68.9 0 5 25 0 InChI=1S/C20H16O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-4,7-9,21H,5-6H2,1-2H3 JWCDJOWFOVBBCP-UHFFFAOYSA-N Oc1ccc2c(c1)oc1c2c(=O)oc2c1cc1CCC(Oc1c2)(C)C NPC140249 n.a. UNPD143890 C23H22O13 506.1060408 -4.513 2.56 -0.472 8 7 212.67 6 4 36 1 InChI=1S/C23H22O13/c1-8(25)33-21-17(30)15(7-24)35-23(19(21)32)36-22-18(31)16-13(29)5-10(26)6-14(16)34-20(22)9-2-3-11(27)12(28)4-9/h2-6,15,17,19,21,23-24,26-30,32H,7H2,1H3/t15-,17+,19-,21+,23+/m1/s1 OCVFBAUXTBKWGG-JJQVTLSRSA-N OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)OC(=O)C)O NPC140255 n.a. (1R,4aR,6aS,6aS,6bR,8aR,9R,10R,11R,12S,12aR,14bS)-1,10,11,12-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 72714835 UNPD225700 C30H48O7 520.3400039 -0.5886 3.99 4.218 7 6 138.45 2 5 37 1 InChI=1S/C30H48O7/c1-25(2)11-13-30(24(36)37)14-12-27(4)16(19(30)21(25)33)7-8-18-28(27,5)10-9-17-26(3,15-31)22(34)20(32)23(35)29(17,18)6/h7,17-23,31-35H,8-15H2,1-6H3,(H,36,37)/t17-,18-,19+,20-,21+,22-,23+,26-,27+,28+,29-,30-/m0/s1 FUSZINQYRKOTIV-CQBIVLAESA-N OC[C@]1(C)[C@@H](O)[C@H](O)[C@H]([C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](O)C(CC1)(C)C)C(=O)O)C)C)O NPC140280 n.a. UNPD64035 C12H18O5 242.1154237 1.4922 2.23 0.885 5 1 72.83 7 0 17 0 InChI=1S/C12H18O5/c1-9(6-8-16-10(2)13)11(14)5-7-12(3,4)17-15/h5-7,15H,8H2,1-4H3/b7-5+,9-6+ PQAJZYILANCGCZ-PDTNFJSOSA-N OOC(/C=C/C(=O)/C(=C/COC(=O)C)/C)(C)C NPC1403 n.a. (1S,4R,5S,8R)-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione 5316254 UNPD181430 565 C15H24O2 236.17763 0.3466 2.89 2.72 2 0 34.14 1 2 17 0 InChI=1S/C15H24O2/c1-9(2)14-12(16)7-11(4)15(14)6-5-10(3)13(17)8-15/h9-11,14H,5-8H2,1-4H3/t10-,11+,14+,15+/m1/s1 AGUISGUERLMHFF-PKIAMQTDSA-N CC([C@H]1C(=O)C[C@@H]([C@]21CC[C@H](C(=O)C2)C)C)C NPC140302 n.a. (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol;hydrate 16218784 22034 C8H15NO.H2O 141.1153641 -1.648 2.12 0.477 2 1 23.47 0 2 10 0 InChI=1S/C8H15NO.H2O/c1-9-6-2-3-7(9)5-8(10)4-6;/h6-8,10H,2-5H2,1H3;1H2/t6-,7+,8?; CUKOYCMHZJODGT-PAFGHYSMSA-N OC1C[C@@H]2CC[C@H](C1)N2C.O NPC140310 n.a. 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one 44257794 11770 C21H20O10 432.1056468 -4.1202 2.67 -0.508 6 7 177.14 3 4 31 1 InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14?,17-,19+,20?,21+/m1/s1 MYXNWGACZJSMBT-AKCZXNEISA-N OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O NPC140316 n.a. 5,7-dihydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one 44259050 UNPD179285 C20H16O6 352.0946882 -0.9728 3 3.315 2 3 96.22 1 4 26 0 InChI=1S/C20H16O6/c1-20(2)8-7-12-13(26-20)9-14-15(16(12)22)17(23)18(24)19(25-14)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3 XJQNLYIIAXPVHU-UHFFFAOYSA-N Oc1ccc(cc1)c1oc2cc3OC(C)(C)C=Cc3c(c2c(=O)c1O)O NPC140319 n.a. (6S,7aR)-6-prop-2-enyl-7a-[(6-prop-2-enyl-1,3-benzodioxol-5-yl)oxy]-6,7-dihydro-1,3-benzodioxol-5-one 11617367 UNPD1554 C20H20O6 356.1259884 0.8205 3 3.138 3 0 63.22 6 4 26 0 InChI=1S/C20H20O6/c1-3-5-13-7-17-18(23-11-22-17)9-16(13)26-20-10-14(6-4-2)15(21)8-19(20)24-12-25-20/h3-4,7-9,14H,1-2,5-6,10-12H2/t14-,20-/m0/s1 TXLALJSADHIRMA-XOBRGWDASA-N C=CC[C@H]1C[C@]2(OCOC2=CC1=O)Oc1cc2OCOc2cc1CC=C NPC140332 n.a. UNPD152189 C20H26O7 378.1678532 -0.1457 2.89 1.806 7 5 119.61 8 1 27 0 InChI=1S/C20H26O7/c1-2-3-4-5-6-7-8-9-10-11-15(22)12-13-26-20-19(25)18(24)17(23)16(14-21)27-20/h8-9,15-25H,10-14H2,1H3/b9-8+/t15-,16+,17+,18-,19+,20+/m0/s1 AOCODXCKRGUPKF-WFBJEOEDSA-N OC[C@H]1O[C@@H](OCC[C@H](CC/C=C/C#CC#CC#CC)O)[C@@H]([C@H]([C@@H]1O)O)O NPC140338 n.a. UNPD76691 C33H40O20 756.2112937 -7.3859 2.89 -2.022 15 12 324.44 8 6 53 2 InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1 HKNBJSRIYRDSLB-PJRUTDBJSA-N Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)c1ccc(c(c1)O)O NPC140364 n.a. 2-(3,4-dimethoxyphenyl)-3,5,7,8-tetramethoxychromen-4-one 146093 ZINC000006018678 25634 C21H22O8 402.1314677 -1.1545 2.89 2.476 2 0 81.68 7 3 29 0 InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(25-3)10-15(26-4)19(27-5)20(16)29-18/h7-10H,1-6H3 XBZIUXVIWRAJKB-UHFFFAOYSA-N COc1cc(ccc1OC)c1oc2c(OC)c(OC)cc(c2c(=O)c1OC)OC NPC140366 n.a. UNPD31595 C12H16O6 256.0946882 0.5104 2.12 0.32 6 0 78.9 5 1 18 0 InChI=1S/C12H16O6/c1-4-7-8(5-10(13)16-2)9(11(14)17-3)6-18-12(7)15/h4,8-9H,5-6H2,1-3H3/b7-4-/t8-,9-/m0/s1 SKLFBVDVHXYCOT-LSRCEVBISA-N COC(=O)C[C@@H]1[C@H](COC(=O)/C/1=C\C)C(=O)OC NPC140395 n.a. ethyl (Z)-3-(4-methoxyphenyl)prop-2-enoate 13010829 ZINC000017197580 C12H14O3 206.0942943 0.5709 2.45 3.149 2 0 35.53 5 1 15 0 InChI=1S/C12H14O3/c1-3-15-12(13)9-6-10-4-7-11(14-2)8-5-10/h4-9H,3H2,1-2H3/b9-6- DHNGCHLFKUPGPX-TWGQIWQCSA-N CCOC(=O)/C=C\c1ccc(cc1)OC NPC140419 n.a. UNPD167981 C24H38N2O2 386.2933285 0.3683 3.66 6.291 4 2 65.18 3 4 28 1 InChI=1S/C24H38N2O2/c1-15(25-14-27)20-7-8-21-19-6-5-17-13-18(26-16(2)28)9-11-23(17,3)22(19)10-12-24(20,21)4/h5,14-15,18-22H,6-13H2,1-4H3,(H,25,27)(H,26,28)/t15-,18-,19-,20+,21-,22-,23-,24+/m0/s1 JGGLJFYZCICQJN-CYJBNBHLSA-N OC=N[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)N=C(O)C)C NPC14042 n.a. UNPD52585 C29H48O 412.3705162 1.2566 4.54 11.071 1 1 20.23 5 4 30 1 InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21+,23-,24+,25+,26+,27+,28-,29+/m0/s1 HCXVJBMSMIARIN-OSFBXNEZSA-N CC[C@@H](C(C)C)/C=C/[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C NPC140420 n.a. 4-amino-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one 451823 C9H13N3O4 227.0906059 -2.1656 1.68 -0.005 7 4 109.37 2 2 16 0 InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6-,8-/m1/s1 CKTSBUTUHBMZGZ-ATRFCDNQSA-N OC[C@H]1O[C@H](C[C@H]1O)n1ccc(=N)nc1O NPC140438 n.a. (1S,4S)-1-methyl-4-propan-2-yl-2,3-dioxabicyclo[2.2.2]oct-5-ene 6430795 UNPD174725 1842 C10H16O2 168.1150298 2.2546 2.34 2.123 2 0 18.46 1 0 12 0 InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m1/s1 MGYMHQJELJYRQS-ZJUUUORDSA-N CC([C@]12CC[C@](OO1)(C=C2)C)C NPC140454 n.a. (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol 90470732 ZINC000095914260 C28H32O15 610.1897704 -4.8868 2.89 -1.539 10 10 228.22 7 5 43 1 InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1 ONQVTPMFYSRRLL-HUJUZFAXSA-O COc1cc(ccc1O)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O NPC140455 n.a. (2E,4E)-N-(2-methylpropyl)-6-oxododeca-2,4-dienamide 44556043 UNPD154561 C16H27NO2 265.2041791 -0.3288 2.89 3.933 3 1 49.66 10 0 19 0 InChI=1S/C16H27NO2/c1-4-5-6-7-10-15(18)11-8-9-12-16(19)17-13-14(2)3/h8-9,11-12,14H,4-7,10,13H2,1-3H3,(H,17,19)/b11-8+,12-9+ JIKPWWMXOYITHF-HZOWPXDZSA-N CCCCCCC(=O)/C=C/C=C/C(=NCC(C)C)O NPC14046 n.a. UNPD76926 C15H20BrClO 330.038605 3.508 2.78 4.436 1 0 9.23 4 1 18 0 InChI=1S/C15H20BrClO/c1-3-5-6-10-13(17)15-11-8-7-9-12(16)14(4-2)18-15/h1,5-8,12-15H,4,9-11H2,2H3/b6-5+,8-7-/t12-,13-,14-,15-/m1/s1 WMDYCUMSABQCMS-OOCSKMCJSA-N CC[C@H]1O[C@H](CC=CC[C@H]1Br)[C@@H](C/C=C/C#C)Cl NPC140498 n.a. UNPD17194 C34H42O13 658.2625414 -1.1624 3.77 0.831 12 5 198.51 11 5 47 2 InChI=1S/C34H42O13/c1-14(2)27(37)33(42)44-22-10-15(3)20-12-21(16(4)25(20)31-26(22)17(5)32(41)47-31)45-34-30(40)29(39)28(38)23(46-34)13-43-24(36)11-18-6-8-19(35)9-7-18/h6-9,14,20-23,25-31,34-35,37-40H,3-5,10-13H2,1-2H3/t20-,21-,22+,23+,25-,26+,27+,28+,29-,30+,31+,34+/m0/s1 SGEAESJBAYKDCK-RRSVAXDHSA-N O=C(Cc1ccc(cc1)O)OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@H](C2=C)[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](CC3=C)OC(=O)[C@@H](C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O NPC140505 n.a. 5-ethoxy-2-hydroxy-3-[(Z)-tridec-8-enyl]cyclohexa-2,5-diene-1,4-dione 101393633 ZINC000070454804 C21H32O4 348.2300595 -1.6289 3.33 7.171 4 1 63.6 13 1 25 2 InChI=1S/C21H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-20(23)18(22)16-19(21(17)24)25-4-2/h7-8,16,23H,3-6,9-15H2,1-2H3/b8-7- XELCDMYKAGKICS-FPLPWBNLSA-N CCCC/C=C\CCCCCCCC1=C(O)C(=O)C=C(C1=O)OCC NPC140506 n.a. 44575936 UNPD38367 34 C42H62O16 822.4037859 -2.0149 4.32 5.274 16 8 259.2 9 8 58 3 InChI=1S/C42H62O16/c1-18-6-7-21(54-34(18)51)19(2)20-10-12-39(4)23-8-9-24-40(5,37(52)53)25(11-13-41(24)17-42(23,41)15-14-38(20,39)3)56-36-32(28(46)26(44)22(16-43)55-36)58-35-30(48)27(45)29(47)31(57-35)33(49)50/h6,19-32,35-36,43-48H,7-17H2,1-5H3,(H,49,50)(H,52,53)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28-,29-,30+,31-,32+,35-,36-,38+,39-,40-,41+,42-/m0/s1 KLBQQJXKVACGIQ-DMBDAVFKSA-N OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)O)CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O NPC140509 n.a. 1,2,3,3a,4,5,6,6a,6b,7,8,9,10,10a,10b,10c-hexadecahydrofluoranthene 282803 C16H26 218.2034508 -1.1832 3.22 7.718 0 0 0 0 4 16 1 InChI=1S/C16H26/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h11-16H,1-10H2 FEBHUAJIEVOXIJ-UHFFFAOYSA-N C1CCC2C(C1)C1CCCC3C1C2CCC3 NPC140555 n.a. 21589101 UNPD20212 C38H40N4O4 616.3049558 4.76 4 0 0 46 0 InChI=1S/C38H40N4O4/c43-41-13-11-37-25-5-1-3-7-27(25)39-33(37)31-23(17-29(37)41)21(19-41)10-16-46-36(31)40-28-8-4-2-6-26(28)38-12-14-42(44)20-22-9-15-45-35(39)32(34(38)40)24(22)18-30(38)42/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,41+,42+/m0/s1 RLBPQSFUMJXQQH-XEQAPHBESA-N O=N12CC[C@@]34[C@@H]2C[C@H]2C(=CCO[C@@H]5[C@H]2[C@@H]3N(c2c4cccc2)[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N5c5ccccc5[C@]52CCN(=O)([C@H]5C4)C3)C1 NPC140575 n.a. (2S,3R,4S,5S,6R)-2-[3-[4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]-2-methylpropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 11968736 31501 C19H36O8 392.2410181 -2.0674 2.67 0.467 8 6 139.84 7 2 27 1 InChI=1S/C19H36O8/c1-10(4-13-11(7-20)5-12(22)6-19(13,2)3)9-26-18-17(25)16(24)15(23)14(8-21)27-18/h10-18,20-25H,4-9H2,1-3H3/t10?,11?,12?,13?,14-,15-,16+,17-,18+/m1/s1 QNOHFL