NPASS Compound

Natural Product: NPC480420

Natural Product ID	NPC480420
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	YXFGZQQAZNPMIT-DSTXMKSBSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
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 138145 0 0 0 0 0 0 0 0999 V2000 -7.1014 3.0020 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3198 1.7790 1.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1312 2.1616 3.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2970 0.6669 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6166 -0.6394 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6106 -0.8896 0.9151 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7750 0.3035 0.4913 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0338 1.6008 1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 -0.2033 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7371 -0.2634 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -0.7580 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.2653 0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.2515 0.3172 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4227 -1.5966 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 0.5858 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 1.1033 -0.9696 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2705 1.5980 0.2495 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7241 1.0144 1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6324 -0.1008 2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 2.0634 2.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 0.5337 1.4716 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9184 -0.0687 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 0.0077 2.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -0.8219 1.6718 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8913 -2.2376 2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 -0.6921 1.7150 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0545 0.0485 2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 -2.0138 1.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 -2.0986 1.2732 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6440 -2.8890 2.1155 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 1.4506 0.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4056 2.5517 0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2831 2.7512 1.5211 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6592 2.1375 1.4001 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5725 1.0810 0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1773 1.7810 -0.9444 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0358 0.7449 -2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1735 -0.0437 -2.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1868 -1.0451 -2.9542 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3536 -0.9384 -3.8912 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2820 -2.1119 -3.8690 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5881 -2.5612 -2.4735 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3315 -2.5842 -1.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1871 -2.2849 -2.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5259 -1.7058 -1.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4907 -1.6838 -4.4429 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9066 -0.7590 -5.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1242 2.6516 -0.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8594 0.5785 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1229 1.6554 2.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5258 4.1498 1.6087 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 0.1382 -1.6229 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4292 -1.3512 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 -2.5199 -0.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3606 -0.5902 -0.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1274 -1.0108 -2.0483 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5836 -0.9260 -1.6016 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5535 -1.0866 -2.7401 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1269 -0.1632 -3.8651 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6559 -0.3482 -4.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9342 -0.0601 -3.0311 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8373 -0.5000 -5.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8029 -0.6232 -2.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8394 -1.8185 -0.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2265 2.8785 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1166 2.9786 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6060 3.9300 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9751 2.7881 3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2311 2.8041 3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0823 1.2875 3.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8717 0.6648 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0191 0.8359 2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2351 -0.7484 3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3618 -1.4979 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 0.4608 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0138 2.4450 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 1.9914 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 0.0568 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 -1.8929 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 -0.4698 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 0.8476 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 -2.0932 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6231 -2.2329 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1922 -1.6273 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 1.4357 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 0.0484 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 1.9393 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 2.6917 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -0.5507 2.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 0.4249 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 -0.8011 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 2.4919 2.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 1.6642 3.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 2.8726 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 1.4810 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 0.6826 3.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3804 -0.9915 3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 1.0798 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 -0.2468 3.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -2.3803 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -2.9761 1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5385 -2.4926 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 -0.7050 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1189 0.1535 3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 0.9842 3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 -2.2626 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 -2.8900 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 -2.7766 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1983 -3.7773 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 3.4432 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8234 2.4846 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4322 2.8734 1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9275 0.2351 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0719 2.4042 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8448 1.1995 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 0.0781 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2419 -0.9847 -3.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9546 -0.0461 -3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9341 -2.9597 -4.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0835 -3.5688 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1986 -3.6441 -1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4696 -1.9624 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4071 -2.1484 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7328 -0.7977 -4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9444 -1.6304 -5.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4052 0.7048 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6329 2.1420 3.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0283 4.4289 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 -0.0400 -2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8756 -2.0436 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7243 0.1027 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6593 -2.1135 -3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3218 0.8777 -3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4401 -1.3889 -4.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3810 0.4053 -4.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5687 0.1611 -5.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7678 -0.3183 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2468 -1.6203 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 1 24 26 1 0 26 27 1 1 26 28 1 0 28 29 1 0 29 30 1 0 17 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 42 45 1 0 41 46 1 0 40 47 1 0 36 48 1 0 35 49 1 0 34 50 1 0 33 51 1 0 16 52 1 0 6 53 1 6 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 59 62 1 0 58 63 1 0 57 64 1 0 8 2 1 0 26 9 1 0 48 32 1 0 61 56 1 0 29 6 1 0 44 39 1 0 24 12 1 0 21 13 1 0 1 65 1 0 1 66 1 0 1 67 1 0 3 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 7 75 1 6 8 76 1 0 8 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 1 14 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 6 17 88 1 1 19 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 20 94 1 0 21 95 1 6 22 96 1 0 22 97 1 0 23 98 1 0 23 99 1 0 25100 1 0 25101 1 0 25102 1 0 27103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 6 30109 1 0 32110 1 6 33111 1 1 34112 1 6 35113 1 1 36114 1 6 37115 1 0 37116 1 0 39117 1 6 40118 1 1 41119 1 6 42120 1 6 43121 1 0 43122 1 0 45123 1 0 46124 1 0 47125 1 0 49126 1 0 50127 1 0 51128 1 0 52129 1 0 56130 1 6 57131 1 1 58132 1 6 59133 1 1 60134 1 0 60135 1 0 62136 1 0 63137 1 0 64138 1 0 M END

Standard InCHIKey	YXFGZQQAZNPMIT-DSTXMKSBSA-N
Standard InCHI	InChI=1S/C46H74O18/c1-41(2)12-13-46(40(58)64-38-34(56)30(52)24(49)18-60-38)21(14-41)20-8-9-27-43(5)15-22(47)36(42(3,4)26(43)10-11-44(27,6)45(20,7)16-28(46)50)63-39-35(57)32(54)31(53)25(62-39)19-61-37-33(55)29(51)23(48)17-59-37/h8,21-39,47-57H,9-19H2,1-7H3/t21-,22-,23-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,43-,44+,45+,46+/m0/s1
SMILES	CC1(C)CC[C@]2([C@@H](C1)C1=CC[C@@H]3[C@@]4(C)C[C@@H]([C@@H](C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@H]2O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O1)O)O)O)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	914.49	Volume:	888.671 ? Van der Waals volume.
Dense:	1.029	LogP:	1.389 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.957 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.178 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	8.0	Rigid Bonds:	45.0
TPSA:	294.98 ? Topological Polar Surface Area.	H-Bond Acceptor:	18.0
H-Bond Donor:	11.0	Rings:	8.0
Heavy Atoms:	18.0

MedChem Properties

QED Drug-Likeness Score:	0.086	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.413	Fsp³:	0.935
MCE-18:	175.551 ? 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:	0.699	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.012 ? 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:	0.169	Promiscuous compounds:	0.066

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.167	MDCK Permeability:	-5.107
Pgp-inhibitor:	0.0	Pgp-substrate:	0.255
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):	0.054
20% Bioavailability (F20%):	0.449	30% Bioavailability (F30%):	0.986
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.02	MRP1:	0.119
Plasma Protein Binding (PPB):	73.352%	Volume Distribution (VD):	-0.346
Fu:	14.914% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	0.999	BCRP inhibitor:	0.002
BSEP inhibitor:	0.001

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:	0.0	CYP3A4-substrate:	0.022
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.038
HLM stability:	0.115 ? 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):

0.28

Half-life (T1/2):

2.825

ADMET: Toxicity

hERG Blockers:	0.003	hERG Blockers (10um):	0.008
Human Hepatotoxicity (H-HT):	0.706	Drug-induced Liver Injury (DILI):	0.817
AMES Toxicity:	0.956	Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.008	Skin Sensitization:	1.0
Carcinogencity:	0.083	Eye Corrosion:	0.0
Eye Irritation:	0.001	Respiratory Toxicity:	0.005
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	0.998
Hematotoxicity:	0.702	Drug-induced Nephrotoxicity:	0.997
Genotoxicity:	0.326	RPMI-8226 Immunitoxicity:	0.27
A549 Cytotoxicity:	0.958	Hek293 Cytotoxicity:	0.445
BCF:	1.433 ? 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:	3.528 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.041 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.188 ? 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
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30931559]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28688	Aster tataricus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28688	Aster tataricus	Species	Asteraceae	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

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell line	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
NPT113	Cell line	RAW264.7	Mus musculus	IC50	>	50000.0	nM	PMID[30931559]

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 NPC480420 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	21001
0.1-0.2	23914
0.2-0.3	3801
0.3-0.4	729
0.4-0.5	288
0.5-0.6	100
0.6-0.7	19
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
0.7788	Intermediate Similarity	NPC480423
0.7234	Intermediate Similarity	NPC1046
0.71	Intermediate Similarity	NPC488526
0.6979	Remote Similarity	NPC475208
0.6768	Remote Similarity	NPC480424
0.675	Remote Similarity	NPC480421
0.6635	Remote Similarity	NPC488517
0.6579	Remote Similarity	NPC13998
0.6577	Remote Similarity	NPC480419
0.6442	Remote Similarity	NPC305267
0.6422	Remote Similarity	NPC815
0.6356	Remote Similarity	NPC309223
0.6293	Remote Similarity	NPC480418
0.6286	Remote Similarity	NPC164389
0.6286	Remote Similarity	NPC232237
0.6263	Remote Similarity	NPC238935
0.6226	Remote Similarity	NPC105800
0.6182	Remote Similarity	NPC104137
0.6182	Remote Similarity	NPC26626
0.6058	Remote Similarity	NPC295371
0.6016	Remote Similarity	NPC102505
0.6016	Remote Similarity	NPC488514
0.5984	Remote Similarity	NPC220160
0.5965	Remote Similarity	NPC123522
0.5948	Remote Similarity	NPC283417
0.5948	Remote Similarity	NPC200049
0.5905	Remote Similarity	NPC488516
0.5887	Remote Similarity	NPC480417
0.5841	Remote Similarity	NPC11242
0.5833	Remote Similarity	NPC475514
0.5825	Remote Similarity	NPC48499
0.582	Remote Similarity	NPC144644
0.582	Remote Similarity	NPC170407
0.5818	Remote Similarity	NPC64715
0.5804	Remote Similarity	NPC295823
0.5804	Remote Similarity	NPC174720
0.5804	Remote Similarity	NPC475467
0.5804	Remote Similarity	NPC69811
0.5798	Remote Similarity	NPC473386
0.5794	Remote Similarity	NPC8524
0.578	Remote Similarity	NPC63159
0.5763	Remote Similarity	NPC471577
0.5748	Remote Similarity	NPC33012
0.5726	Remote Similarity	NPC142151
0.5714	Remote Similarity	NPC4749
0.5714	Remote Similarity	NPC85154
0.5664	Remote Similarity	NPC241909
0.5635	Remote Similarity	NPC68767
0.563	Remote Similarity	NPC25663
0.562	Remote Similarity	NPC286457
0.5614	Remote Similarity	NPC207738
0.56	Remote Similarity	NPC482010
0.5591	Remote Similarity	NPC153673
0.5591	Remote Similarity	NPC51099
0.5575	Remote Similarity	NPC481079
0.5574	Remote Similarity	NPC471580
0.5574	Remote Similarity	NPC470876
0.5566	Remote Similarity	NPC139894
0.5565	Remote Similarity	NPC37860
0.5556	Remote Similarity	NPC473343
0.5537	Remote Similarity	NPC21691
0.5524	Remote Similarity	NPC179434
0.5514	Remote Similarity	NPC150400
0.5492	Remote Similarity	NPC473452
0.5484	Remote Similarity	NPC488520
0.5476	Remote Similarity	NPC267694
0.5462	Remote Similarity	NPC275225
0.5462	Remote Similarity	NPC123199
0.5455	Remote Similarity	NPC489208
0.544	Remote Similarity	NPC302543
0.5429	Remote Similarity	NPC29069
0.5413	Remote Similarity	NPC469946
0.5398	Remote Similarity	NPC488515
0.5391	Remote Similarity	NPC293031
0.5372	Remote Similarity	NPC488560
0.537	Remote Similarity	NPC173583
0.5368	Remote Similarity	NPC488522
0.5349	Remote Similarity	NPC110385
0.5347	Remote Similarity	NPC48249
0.5339	Remote Similarity	NPC60557
0.5339	Remote Similarity	NPC67857
0.5333	Remote Similarity	NPC257211
0.5328	Remote Similarity	NPC481080
0.5299	Remote Similarity	NPC210729
0.5299	Remote Similarity	NPC82931
0.5294	Remote Similarity	NPC79643
0.5258	Remote Similarity	NPC488524
0.5254	Remote Similarity	NPC172365
0.5254	Remote Similarity	NPC185466
0.525	Remote Similarity	NPC475899
0.5238	Remote Similarity	NPC236638
0.5238	Remote Similarity	NPC294453
0.5231	Remote Similarity	NPC489209
0.5217	Remote Similarity	NPC37134
0.5214	Remote Similarity	NPC31838
0.521	Remote Similarity	NPC76972
0.521	Remote Similarity	NPC469782
0.521	Remote Similarity	NPC204414
0.5207	Remote Similarity	NPC475209
0.5207	Remote Similarity	NPC135904
0.5197	Remote Similarity	NPC476991
0.5179	Remote Similarity	NPC104071
0.5179	Remote Similarity	NPC117714
0.5179	Remote Similarity	NPC30289
0.5175	Remote Similarity	NPC297263
0.5133	Remote Similarity	NPC102439
0.5133	Remote Similarity	NPC473459
0.5126	Remote Similarity	NPC213952
0.5118	Remote Similarity	NPC202828
0.5118	Remote Similarity	NPC119592
0.5118	Remote Similarity	NPC481081
0.5116	Remote Similarity	NPC51564
0.5109	Remote Similarity	NPC488519
0.5089	Remote Similarity	NPC112352
0.5077	Remote Similarity	NPC250247
0.5069	Remote Similarity	NPC23020
0.5045	Remote Similarity	NPC39211
0.5043	Remote Similarity	NPC301449
0.5043	Remote Similarity	NPC291903
0.5043	Remote Similarity	NPC601290
0.504	Remote Similarity	NPC237191
0.5035	Remote Similarity	NPC485563

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC480420 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7326
0.1-0.2	1771
0.2-0.3	50
0.3-0.4	3
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