NPASS Compound

Natural Product: NPC68464

Natural Product ID	NPC68464
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	LEXLFIULVWKBPT-ZOGDPUPDSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	101675598
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 143150 0 0 0 0 0 0 0 0999 V2000 12.0904 -0.2653 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7588 0.9394 0.6221 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3315 0.8550 -0.7625 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2243 1.0432 -1.7747 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1370 0.0233 -1.5195 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7985 -0.0133 -0.0468 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3731 1.0994 0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4312 -0.0068 0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9003 -1.1253 0.6828 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0479 -1.8626 -0.3060 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6306 -3.2174 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -3.7219 -1.7445 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 -1.9860 0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 -0.6955 0.3226 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8386 -0.0515 1.4787 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0828 -0.8201 1.9103 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6445 -2.0310 2.4437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3116 1.2108 1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -0.9026 0.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 -0.4322 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 1.0591 -0.5028 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3257 1.7131 0.7599 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6468 3.0359 0.4670 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6274 2.9312 -0.6159 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7304 1.5799 -1.3042 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0403 1.3241 -1.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 0.5804 -0.4724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -0.1458 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 0.1406 -1.9708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 -1.2003 -0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5647 -2.2694 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -3.6289 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 -4.0542 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 -4.2051 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 -5.3331 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 -2.9851 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 -1.7041 -0.7514 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8511 -0.6568 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 -0.4348 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4709 0.5915 -2.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1597 0.7029 -0.9076 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4997 1.3789 -0.9237 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4539 2.7946 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3994 0.6053 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6281 0.0352 -1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3426 1.1415 -0.4731 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4419 1.5431 0.7057 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6988 2.9839 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0174 1.2006 0.4829 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1573 1.8734 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7092 1.9234 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1605 1.2588 0.0576 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2559 2.2758 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 0.0943 0.4019 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9697 -0.8331 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 0.5626 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 -0.5774 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9444 0.7275 1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1989 -0.0895 2.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2524 0.8443 2.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5670 0.6499 -0.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 3.9233 -1.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 3.3968 1.6672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 2.0407 1.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5082 -1.2430 -1.9787 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6961 0.8897 -3.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3338 1.8011 -0.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2540 -1.1217 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0220 -0.1361 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2358 -0.5417 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1590 1.8446 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7573 -0.1471 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8023 2.0555 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2460 0.3751 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1943 -0.9653 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7593 -1.8109 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0282 -1.2852 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5385 -3.9531 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6549 -3.0656 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8432 -4.7106 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2312 -0.0983 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1632 0.1233 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6351 -0.2886 2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2273 -2.7806 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 1.6896 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -0.9127 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 -0.8371 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 1.4326 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6785 0.9718 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 3.7675 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 3.0092 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 1.6630 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -2.2974 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -1.9581 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 -4.3453 0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 -3.6640 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -3.7224 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7331 -5.3077 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -3.9408 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -5.5026 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -6.1913 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -5.0964 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2477 -3.3064 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 -2.9397 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -1.9798 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0930 -1.0112 -2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0953 0.2696 -3.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 1.5243 -2.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3780 -0.3629 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4912 3.0850 -1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8800 2.7940 -2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1031 3.5256 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7824 1.2373 -2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9074 -0.2610 -2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2642 -0.3745 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3850 -0.7864 -0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5341 1.9927 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5687 3.1167 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1941 3.7220 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8051 3.1408 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9286 0.0858 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6160 2.8989 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3828 1.3707 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4007 3.0149 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1649 1.5036 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.8082 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8176 3.0559 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 2.8209 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3687 -1.1539 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8736 -0.3586 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3989 -1.7086 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 1.0981 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4185 1.2915 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 -1.3268 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0821 -0.1356 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7708 0.0377 2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7080 -0.2748 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 4.3029 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 4.2027 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 2.8307 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7067 -1.1475 -2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3739 1.6208 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5057 2.2430 -0.1157 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 1 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 6 52 54 1 0 54 55 1 1 54 56 1 0 56 57 1 0 47 58 1 0 58 59 2 0 58 60 1 0 46 61 1 0 24 62 1 0 23 63 1 0 22 64 1 0 5 65 1 0 4 66 1 0 3 67 1 0 7 2 1 0 16 9 1 0 26 21 1 0 57 30 1 0 37 30 1 0 54 38 1 0 52 41 1 0 49 42 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 1 3 72 1 6 4 73 1 6 5 74 1 6 6 75 1 1 9 76 1 1 10 77 1 6 11 78 1 0 11 79 1 0 12 80 1 0 14 81 1 6 15 82 1 1 16 83 1 1 17 84 1 0 18 85 1 0 20 86 1 0 20 87 1 0 21 88 1 6 22 89 1 1 23 90 1 6 24 91 1 1 25 92 1 6 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 34 97 1 0 34 98 1 0 34 99 1 0 35100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 6 39106 1 0 40107 1 0 40108 1 0 41109 1 1 43110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 6 48118 1 0 48119 1 0 48120 1 0 49121 1 1 50122 1 0 50123 1 0 51124 1 0 51125 1 0 53126 1 0 53127 1 0 53128 1 0 55129 1 0 55130 1 0 55131 1 0 56132 1 0 56133 1 0 57134 1 0 57135 1 0 60136 1 0 61137 1 0 62138 1 0 63139 1 0 64140 1 0 65141 1 0 66142 1 0 67143 1 0 M END

Standard InCHIKey	LEXLFIULVWKBPT-ZOGDPUPDSA-N
Standard InCHI	InChI=1S/C48H76O19/c1-21-29(51)31(53)34(56)39(63-21)66-37-24(19-49)64-38(36(58)33(37)55)62-20-25-30(52)32(54)35(57)40(65-25)67-42(61)48-16-14-43(2,3)18-23(48)22-8-9-26-44(4)12-11-28(50)47(7,41(59)60)27(44)10-13-46(26,6)45(22,5)15-17-48/h8,21,23-40,49-58H,9-20H2,1-7H3,(H,59,60)/t21-,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
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)([C@@H]4CC[C@@]3(C)[C@]2(C)CC1)C(=O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(00)89267-5]
NPO6003	Halorosellinia oceanica	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11454459]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12882150]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15666542]
NPO10814	Ilex latifolia	Species	Aquifoliaceae	Eukaryota	n.a.	stem	n.a.	PMID[16252920]
NPO12610	Diospyros dendo	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16441080]
NPO3029	Daedalea dickinsii	Species	Coriolaceae	Eukaryota	n.a.	mycelium	n.a.	PMID[17986791]
NPO17954	Narcissus tazetta	Species	Amaryllidaceae	Eukaryota	n.a.	Turkey	n.a.	PMID[19299148]
NPO6003	Halorosellinia oceanica	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO6003	Halorosellinia oceanica	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21265556]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	trunk bark	n.a.	PMID[556731]
NPO13061	Balanocarpus zeylanicus	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17954	Narcissus tazetta	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5200	Diphylleia grayi	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3029	Daedalea dickinsii	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10814	Ilex latifolia	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12781	Schefflera heptaphylla	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6003	Halorosellinia oceanica	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12610	Diospyros dendo	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29219	Primula veris	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10670	Bidens frondosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Tuber	n.a.	n.a.	Database[FooDB]
NPO22136	Hedysarum alpinum	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Tubers	n.a.		Database[FooDB]
NPO29219	Primula veris	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10814	Ilex latifolia	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17954	Narcissus tazetta	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5200	Diphylleia grayi	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO5200	Diphylleia grayi	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17954	Narcissus tazetta	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10814	Ilex latifolia	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29219	Primula veris	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5200	Diphylleia grayi	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12019	Orontium japonicum	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5200	Diphylleia grayi	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12781	Schefflera heptaphylla	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15495	Narcissus cantabricus	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29219	Primula veris	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3568	Myristica dactyloides	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14426	Halictus sexcinctus	Species	Halictidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10670	Bidens frondosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15944	Primnoa resedaeformis	Species	Primnoidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22136	Hedysarum alpinum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10814	Ilex latifolia	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12836	Mentha javanica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13061	Balanocarpus zeylanicus	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO1349	Zanthoxylum zanthoxyloides	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6003	Halorosellinia oceanica	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17954	Narcissus tazetta	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12610	Diospyros dendo	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3029	Daedalea dickinsii	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

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

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

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 NPC68464 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	21850
0.1-0.2	23457
0.2-0.3	3450
0.3-0.4	760
0.4-0.5	207
0.5-0.6	81
0.6-0.7	45
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	Natural Product ID
0.7921	Intermediate Similarity	NPC104071
0.7843	Intermediate Similarity	NPC102439
0.7524	Intermediate Similarity	NPC609763
0.7248	Intermediate Similarity	NPC295823
0.7248	Intermediate Similarity	NPC174720
0.7248	Intermediate Similarity	NPC241909
0.7248	Intermediate Similarity	NPC475467
0.7034	Intermediate Similarity	NPC258617
0.6991	Remote Similarity	NPC60557
0.6991	Remote Similarity	NPC76972
0.6991	Remote Similarity	NPC469782
0.6991	Remote Similarity	NPC67857
0.6991	Remote Similarity	NPC204414
0.693	Remote Similarity	NPC192600
0.6916	Remote Similarity	NPC469824
0.6881	Remote Similarity	NPC146563
0.6814	Remote Similarity	NPC75287
0.681	Remote Similarity	NPC155410
0.681	Remote Similarity	NPC135904
0.6789	Remote Similarity	NPC469825
0.6752	Remote Similarity	NPC475160
0.6752	Remote Similarity	NPC100639
0.6752	Remote Similarity	NPC473714
0.6696	Remote Similarity	NPC469823
0.6696	Remote Similarity	NPC469827
0.6695	Remote Similarity	NPC488560
0.6667	Remote Similarity	NPC469826
0.6476	Remote Similarity	NPC29069
0.6446	Remote Similarity	NPC476068
0.6423	Remote Similarity	NPC65105
0.6423	Remote Similarity	NPC43550
0.6396	Remote Similarity	NPC101744
0.6371	Remote Similarity	NPC202828
0.6371	Remote Similarity	NPC119592
0.6371	Remote Similarity	NPC236638
0.6371	Remote Similarity	NPC294453
0.6371	Remote Similarity	NPC305981
0.6364	Remote Similarity	NPC481080
0.6348	Remote Similarity	NPC469820
0.6346	Remote Similarity	NPC209894
0.632	Remote Similarity	NPC261506
0.632	Remote Similarity	NPC298034
0.632	Remote Similarity	NPC71065
0.632	Remote Similarity	NPC4328
0.6262	Remote Similarity	NPC48499
0.624	Remote Similarity	NPC135849
0.6228	Remote Similarity	NPC134835
0.621	Remote Similarity	NPC41061
0.621	Remote Similarity	NPC227551
0.6195	Remote Similarity	NPC148417
0.6174	Remote Similarity	NPC73318
0.6172	Remote Similarity	NPC250247
0.6033	Remote Similarity	NPC165204
0.5893	Remote Similarity	NPC295371
0.5868	Remote Similarity	NPC300419
0.5826	Remote Similarity	NPC473459
0.5812	Remote Similarity	NPC601659
0.5806	Remote Similarity	NPC470218
0.5776	Remote Similarity	NPC63159
0.5766	Remote Similarity	NPC11035
0.568	Remote Similarity	NPC191827
0.5619	Remote Similarity	NPC237503
0.5603	Remote Similarity	NPC287269
0.5583	Remote Similarity	NPC481079
0.5577	Remote Similarity	NPC167383
0.5565	Remote Similarity	NPC79643
0.5565	Remote Similarity	NPC473343
0.5556	Remote Similarity	NPC46665
0.5526	Remote Similarity	NPC473373
0.5517	Remote Similarity	NPC112352
0.55	Remote Similarity	NPC281148
0.55	Remote Similarity	NPC114484
0.5496	Remote Similarity	NPC481081
0.5462	Remote Similarity	NPC475514
0.5439	Remote Similarity	NPC235405
0.5424	Remote Similarity	NPC251768
0.542	Remote Similarity	NPC293330
0.541	Remote Similarity	NPC96641
0.541	Remote Similarity	NPC163183
0.5391	Remote Similarity	NPC249848
0.5391	Remote Similarity	NPC107966
0.5385	Remote Similarity	NPC110633
0.5378	Remote Similarity	NPC475591
0.5378	Remote Similarity	NPC236870
0.5378	Remote Similarity	NPC235438
0.5373	Remote Similarity	NPC220160
0.5373	Remote Similarity	NPC51564
0.5366	Remote Similarity	NPC187290
0.5354	Remote Similarity	NPC123199
0.5349	Remote Similarity	NPC487505
0.5339	Remote Similarity	NPC109588
0.5308	Remote Similarity	NPC57484
0.5303	Remote Similarity	NPC161717
0.5294	Remote Similarity	NPC40775
0.5267	Remote Similarity	NPC469776
0.5267	Remote Similarity	NPC469775
0.5263	Remote Similarity	NPC136768
0.5263	Remote Similarity	NPC32723
0.5263	Remote Similarity	NPC469774
0.5259	Remote Similarity	NPC224381
0.5259	Remote Similarity	NPC478823
0.5259	Remote Similarity	NPC150400
0.5254	Remote Similarity	NPC192791
0.5242	Remote Similarity	NPC473826
0.5238	Remote Similarity	NPC475287
0.5229	Remote Similarity	NPC481323
0.5229	Remote Similarity	NPC469778
0.5214	Remote Similarity	NPC473884
0.5214	Remote Similarity	NPC157868
0.521	Remote Similarity	NPC30735
0.5203	Remote Similarity	NPC301449
0.5203	Remote Similarity	NPC601290
0.5182	Remote Similarity	NPC480417
0.5167	Remote Similarity	NPC159309
0.5167	Remote Similarity	NPC86222
0.5161	Remote Similarity	NPC135334
0.5161	Remote Similarity	NPC100925
0.5152	Remote Similarity	NPC473645
0.5147	Remote Similarity	NPC478824
0.5138	Remote Similarity	NPC306746
0.5128	Remote Similarity	NPC481324
0.5126	Remote Similarity	NPC242840
0.5116	Remote Similarity	NPC475209
0.5116	Remote Similarity	NPC480419
0.5096	Remote Similarity	NPC469777
0.5094	Remote Similarity	NPC469772
0.5094	Remote Similarity	NPC295941
0.5088	Remote Similarity	NPC214484
0.5085	Remote Similarity	NPC1876
0.5085	Remote Similarity	NPC39211
0.5043	Remote Similarity	NPC475516
0.5042	Remote Similarity	NPC469946
0.5039	Remote Similarity	NPC475899
0.5038	Remote Similarity	NPC480418

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC68464 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6833
0.1-0.2	2247
0.2-0.3	68
0.3-0.4	2
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