NPASS Compound

Natural Product: NPC192600

Natural Product ID	NPC192600
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	3-O-[3,4-Di-O-Acetyl-Alpha-L-Arabinopyranosyl]Hederagenin 28-O-Alpha-L-Rhamnopyranosyl-(1->4)-Beta-D-Glucopyranosyl-(1->6)-Beta-D-Glucopyranoside
IUPAC Name	[(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,4R,5S)-4,5-diacetyloxy-3-hydroxyoxan-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
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1910837
PubChem CID	54672081
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 171179 0 0 0 0 0 0 0 0999 V2000 -12.0922 -2.2482 -3.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1846 -2.0938 -2.7914 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.1554 -3.3219 -1.8789 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.5829 -2.8522 -0.4981 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.4582 -1.9848 0.0784 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8833 -1.2316 -1.0931 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9090 -0.9604 -2.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2009 -0.0859 -0.7515 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9058 -0.0066 -1.2412 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.8392 -0.0137 -0.1835 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.2528 -1.3839 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7617 -1.9451 -1.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7497 0.7472 -0.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1528 2.0858 -0.3966 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3321 2.4329 -1.2723 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7294 1.2210 -2.1154 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8433 0.9892 -3.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4236 2.9094 -0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0509 2.8608 -0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5371 3.1940 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0602 1.9080 1.4191 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4883 2.1696 2.7978 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3717 0.7820 3.4460 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5110 -0.0592 2.5386 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0952 0.6369 1.2951 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1217 1.3051 0.6238 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 1.4761 1.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8591 1.3414 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8389 0.4742 -0.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 2.2270 0.8596 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2372 3.6209 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8234 4.2525 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 4.4299 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 5.8711 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3506 3.6545 -2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4605 3.7724 -0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 2.3360 -0.3906 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3823 1.5429 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 1.4273 -1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2209 0.6842 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 0.1285 -0.6302 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9705 -0.7455 -0.8297 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8930 -1.5697 -2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 0.2345 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9998 0.3703 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6664 -0.9517 0.4918 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6374 -2.0917 0.5467 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0290 -3.1364 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6952 -2.7212 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9919 -3.1981 2.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 -1.4684 0.4229 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1264 -2.3094 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -1.3055 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -0.4066 0.1927 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5674 -1.0986 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9717 0.8570 0.7690 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9429 1.6928 1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 0.4691 1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 1.7140 2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6024 -1.1404 -0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9084 -1.2133 -0.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6671 -2.4230 -0.5667 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1587 -2.0942 -0.4065 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2868 -1.1421 0.7938 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5883 0.1584 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6583 -0.0968 -0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6701 -0.8727 0.9186 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4341 -1.1847 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8409 -1.7639 2.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8741 -0.9274 2.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6658 -1.3852 -1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7741 -1.8515 -2.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2622 -2.9404 -1.7766 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3847 -1.2031 -3.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3840 -3.5395 0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 -1.3139 2.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 0.8646 4.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3599 2.9067 3.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4754 -2.7885 0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6770 -3.9754 0.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0449 -4.2525 -2.3966 O 0 0 0 0 0 0 0 0 0 0 0 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-6.9085 1.2187 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5202 2.6881 2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4088 0.3523 3.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5638 -0.2449 3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 -0.1479 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 3.5339 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 4.3052 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 3.6717 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 5.2495 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 6.4813 -0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 6.1598 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 5.9420 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 3.0975 -2.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 4.3345 -3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 2.9214 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 3.7305 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 4.3377 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 2.0074 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 1.9283 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 1.3725 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9159 -0.0909 -2.6558 H 0 0 0 0 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-0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -0.4490 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 -1.4724 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 2.5655 0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5524 2.0868 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 1.1562 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -0.0742 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 -0.1876 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 2.5286 2.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 1.4783 2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8950 -1.1803 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4763 -2.6463 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7300 -3.0074 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8989 -1.6409 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9472 0.4062 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2708 0.9806 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1208 0.0574 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3884 -1.0065 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3417 -1.7322 2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0490 -1.5436 -4.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2998 -0.0939 -3.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4993 -1.3826 -3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2094 -4.1079 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7970 -1.9513 3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7080 0.7262 5.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2951 2.5535 3.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2143 -2.4281 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6123 -3.7382 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9028 -3.8281 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 14 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 30 28 1 6 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 6 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 6 47 49 1 0 49 50 1 0 47 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 6 54 56 1 0 56 57 1 1 56 58 1 0 58 59 1 0 46 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 64 67 1 0 67 68 1 0 68 69 2 0 68 70 1 0 63 71 1 0 71 72 1 0 72 73 2 0 72 74 1 0 62 75 1 0 24 76 1 0 23 77 1 0 22 78 1 0 5 79 1 0 4 80 1 0 3 81 1 0 7 2 1 0 16 9 1 0 26 21 1 0 59 30 1 0 66 61 1 0 37 30 1 0 56 38 1 0 54 41 1 0 51 42 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 6 3 86 1 1 4 87 1 6 5 88 1 1 6 89 1 6 9 90 1 6 10 91 1 1 11 92 1 0 11 93 1 0 12 94 1 0 14 95 1 1 15 96 1 6 16 97 1 6 17 98 1 0 18 99 1 0 20100 1 0 20101 1 0 21102 1 1 22103 1 6 23104 1 1 24105 1 1 25106 1 6 31107 1 0 31108 1 0 32109 1 0 32110 1 0 34111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 6 39120 1 0 40121 1 0 40122 1 0 41123 1 1 43124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 1 48132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 51138 1 1 52139 1 0 52140 1 0 53141 1 0 53142 1 0 55143 1 0 55144 1 0 55145 1 0 57146 1 0 57147 1 0 57148 1 0 58149 1 0 58150 1 0 59151 1 0 59152 1 0 61153 1 1 62154 1 6 63155 1 1 64156 1 1 65157 1 0 65158 1 0 70159 1 0 70160 1 0 70161 1 0 74162 1 0 74163 1 0 74164 1 0 75165 1 0 76166 1 0 77167 1 0 78168 1 0 79169 1 0 80170 1 0 81171 1 0 M END

Standard InCHIKey	LCYVIWDXSJVRCR-OWBLPNEUSA-N
Standard InCHI	InChI=1S/C57H90O24/c1-25-36(62)38(64)41(67)49(74-25)80-45-30(21-58)77-47(43(69)40(45)66)72-22-31-37(63)39(65)42(68)50(78-31)81-51(71)57-18-16-52(4,5)20-29(57)28-10-11-34-53(6)14-13-35(54(7,24-59)33(53)12-15-56(34,9)55(28,8)17-19-57)79-48-44(70)46(76-27(3)61)32(23-73-48)75-26(2)60/h10,25,29-50,58-59,62-70H,11-24H2,1-9H3/t25-,29-,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40+,41+,42+,43+,44+,45+,46-,47+,48-,49-,50-,53-,54-,55+,56+,57-/m0/s1
SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]12CCC(C)(C)C[C@H]2C2=CC[C@@H]3[C@@]4(C)CC[C@@H]([C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]2(C)CC1)O[C@H]1[C@@H]([C@H]([C@H](CO1)OC(=O)C)OC(=O)C)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1158.58	Volume:	1117.839 ? Van der Waals volume.
Dense:	1.036	LogP:	0.602 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.517 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.932 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	16.0	Rigid Bonds:	53.0
TPSA:	366.04 ? Topological Polar Surface Area.	H-Bond Acceptor:	24.0
H-Bond Donor:	11.0	Rings:	9.0
Heavy Atoms:	24.0

MedChem Properties

QED Drug-Likeness Score:	0.049	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.979	Fsp³:	0.912
MCE-18:	196.844 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.962	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.005 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.2	Promiscuous compounds:	0.185

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.29	MDCK Permeability:	-5.06
Pgp-inhibitor:	0.0	Pgp-substrate:	0.082
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.127
20% Bioavailability (F20%):	0.328	30% Bioavailability (F30%):	0.996
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.016	MRP1:	0.245
Plasma Protein Binding (PPB):	65.436%	Volume Distribution (VD):	-0.411
Fu:	21.998% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.001
BSEP inhibitor:	0.01

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.002	CYP3A4-substrate:	0.396
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.999
HLM stability:	0.02 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-0.382

Half-life (T1/2):

4.226

ADMET: Toxicity

hERG Blockers:	0.005	hERG Blockers (10um):	0.016
Human Hepatotoxicity (H-HT):	0.592	Drug-induced Liver Injury (DILI):	0.906
AMES Toxicity:	0.969	Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.002	Skin Sensitization:	1.0
Carcinogencity:	0.048	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.999
Hematotoxicity:	0.398	Drug-induced Nephrotoxicity:	0.97
Genotoxicity:	0.727	RPMI-8226 Immunitoxicity:	0.235
A549 Cytotoxicity:	0.888	Hek293 Cytotoxicity:	0.44
BCF:	0.685 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.622 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.556 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.481 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO30412	Kalopanax pictus	Species	Araliaceae	Eukaryota	n.a.	stem	n.a.	PMID[21870831]
NPO30412	Kalopanax pictus	Species	Araliaceae	Eukaryota	stem bark	Purchased from an herbal market at Kumsan, Chungnam, Korea	2009-AUG	PMID[21870831]
NPO30412	Kalopanax pictus	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	n.a.	IC50	=	9300.0	nM	PMID[21870831]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC192600 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	22058
0.1-0.2	23454
0.2-0.3	3178
0.3-0.4	746
0.4-0.5	264
0.5-0.6	96
0.6-0.7	31
0.7-0.8	0
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8558	High Similarity	NPC241909
0.8349	Intermediate Similarity	NPC155410
0.8073	Intermediate Similarity	NPC76972
0.8073	Intermediate Similarity	NPC469782
0.8073	Intermediate Similarity	NPC204414
0.787	Intermediate Similarity	NPC295823
0.787	Intermediate Similarity	NPC174720
0.787	Intermediate Similarity	NPC475467
0.781	Intermediate Similarity	NPC102439
0.7788	Intermediate Similarity	NPC100639
0.7714	Intermediate Similarity	NPC104071
0.7692	Intermediate Similarity	NPC65105
0.7632	Intermediate Similarity	NPC475160
0.7632	Intermediate Similarity	NPC473714
0.7627	Intermediate Similarity	NPC202828
0.7627	Intermediate Similarity	NPC119592
0.7565	Intermediate Similarity	NPC488560
0.7563	Intermediate Similarity	NPC298034
0.7563	Intermediate Similarity	NPC71065
0.7436	Intermediate Similarity	NPC476068
0.7434	Intermediate Similarity	NPC60557
0.7434	Intermediate Similarity	NPC67857
0.7241	Intermediate Similarity	NPC135904
0.7203	Intermediate Similarity	NPC481080
0.7107	Intermediate Similarity	NPC43550
0.7103	Intermediate Similarity	NPC295371
0.7049	Intermediate Similarity	NPC236638
0.7049	Intermediate Similarity	NPC294453
0.7049	Intermediate Similarity	NPC305981
0.6992	Remote Similarity	NPC261506
0.6992	Remote Similarity	NPC4328
0.6887	Remote Similarity	NPC48499
0.6885	Remote Similarity	NPC41061
0.6885	Remote Similarity	NPC227551
0.6885	Remote Similarity	NPC258617
0.6825	Remote Similarity	NPC250247
0.6786	Remote Similarity	NPC148417
0.6697	Remote Similarity	NPC473373
0.656	Remote Similarity	NPC293330
0.6549	Remote Similarity	NPC101744
0.6481	Remote Similarity	NPC29069
0.648	Remote Similarity	NPC475514
0.6446	Remote Similarity	NPC165204
0.625	Remote Similarity	NPC469775
0.6239	Remote Similarity	NPC134835
0.6233	Remote Similarity	NPC469774
0.623	Remote Similarity	NPC79643
0.6207	Remote Similarity	NPC63159
0.6134	Remote Similarity	NPC481079
0.6124	Remote Similarity	NPC481081
0.6107	Remote Similarity	NPC220160
0.6107	Remote Similarity	NPC100925
0.6068	Remote Similarity	NPC235438
0.605	Remote Similarity	NPC73318
0.6039	Remote Similarity	NPC469773
0.6034	Remote Similarity	NPC30735
0.6026	Remote Similarity	NPC469777
0.6018	Remote Similarity	NPC235405
0.6016	Remote Similarity	NPC110633
0.6	Remote Similarity	NPC123199
0.5985	Remote Similarity	NPC224381
0.5983	Remote Similarity	NPC473459
0.5983	Remote Similarity	NPC46665
0.5965	Remote Similarity	NPC249848
0.5965	Remote Similarity	NPC107966
0.5948	Remote Similarity	NPC112352
0.5909	Remote Similarity	NPC469772
0.5887	Remote Similarity	NPC475287
0.5878	Remote Similarity	NPC136768
0.5877	Remote Similarity	NPC475516
0.5862	Remote Similarity	NPC473343
0.5833	Remote Similarity	NPC601659
0.5826	Remote Similarity	NPC150400
0.5811	Remote Similarity	NPC469776
0.58	Remote Similarity	NPC32723
0.5785	Remote Similarity	NPC104372
0.5776	Remote Similarity	NPC473884
0.5776	Remote Similarity	NPC39211
0.5769	Remote Similarity	NPC473452
0.5763	Remote Similarity	NPC309714
0.5762	Remote Similarity	NPC481323
0.5762	Remote Similarity	NPC469778
0.575	Remote Similarity	NPC475504
0.5726	Remote Similarity	NPC76497
0.5703	Remote Similarity	NPC470218
0.5693	Remote Similarity	NPC480422
0.5692	Remote Similarity	NPC57484
0.5686	Remote Similarity	NPC135334
0.5678	Remote Similarity	NPC223301
0.5678	Remote Similarity	NPC171544
0.5672	Remote Similarity	NPC70809
0.5664	Remote Similarity	NPC214484
0.5656	Remote Similarity	NPC281148
0.5656	Remote Similarity	NPC114484
0.5649	Remote Similarity	NPC481324
0.5648	Remote Similarity	NPC237503
0.563	Remote Similarity	NPC109588
0.5581	Remote Similarity	NPC471550
0.5556	Remote Similarity	NPC173583
0.5536	Remote Similarity	NPC256798
0.552	Remote Similarity	NPC481078
0.5506	Remote Similarity	NPC295941
0.5492	Remote Similarity	NPC222580
0.5463	Remote Similarity	NPC167383
0.5462	Remote Similarity	NPC469946
0.544	Remote Similarity	NPC80986
0.5435	Remote Similarity	NPC480417
0.5426	Remote Similarity	NPC475899
0.5397	Remote Similarity	NPC473826
0.5391	Remote Similarity	NPC90856
0.5368	Remote Similarity	NPC309223
0.5366	Remote Similarity	NPC609763
0.5349	Remote Similarity	NPC123522
0.5333	Remote Similarity	NPC161717
0.5328	Remote Similarity	NPC40775
0.5328	Remote Similarity	NPC10607
0.5328	Remote Similarity	NPC251768
0.5328	Remote Similarity	NPC159309
0.5328	Remote Similarity	NPC86222
0.5317	Remote Similarity	NPC96641
0.5317	Remote Similarity	NPC163183
0.5299	Remote Similarity	NPC475208
0.5299	Remote Similarity	NPC480418
0.5299	Remote Similarity	NPC286457
0.5285	Remote Similarity	NPC475591
0.5285	Remote Similarity	NPC236870
0.5276	Remote Similarity	NPC31838
0.5276	Remote Similarity	NPC187290
0.5267	Remote Similarity	NPC475209
0.5259	Remote Similarity	NPC189884
0.5259	Remote Similarity	NPC138334
0.5254	Remote Similarity	NPC136877
0.525	Remote Similarity	NPC157868
0.5242	Remote Similarity	NPC297263
0.5217	Remote Similarity	NPC209894
0.5214	Remote Similarity	NPC102505
0.5214	Remote Similarity	NPC488514
0.5208	Remote Similarity	NPC475368
0.5203	Remote Similarity	NPC473401
0.5203	Remote Similarity	NPC173859
0.5203	Remote Similarity	NPC148603
0.5164	Remote Similarity	NPC192791
0.5164	Remote Similarity	NPC242840
0.5152	Remote Similarity	NPC480419
0.5135	Remote Similarity	NPC472268
0.5122	Remote Similarity	NPC471548
0.5118	Remote Similarity	NPC301449
0.5118	Remote Similarity	NPC601290
0.5109	Remote Similarity	NPC471385
0.5083	Remote Similarity	NPC139894
0.5082	Remote Similarity	NPC471547
0.5082	Remote Similarity	NPC161674
0.5081	Remote Similarity	NPC11551
0.5079	Remote Similarity	NPC469821
0.5074	Remote Similarity	NPC13998
0.5068	Remote Similarity	NPC297950

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC192600 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7475
0.1-0.2	1624
0.2-0.3	46
0.3-0.4	5
0.4-0.5	0
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data