NPASS Compound

Natural Product: NPC151134

Natural Product ID	NPC151134
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	SEEFJRURFRVKII-CRYUPIQYSA-N
IUPAC Name	n.a.
Synonyms	Schidigera-Saponin C1
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL507275
PubChem CID	11803794
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal 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 132140 0 0 0 0 0 0 0 0999 V2000 12.0467 -1.0639 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1275 -0.6248 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8750 -1.2479 0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7820 -0.4562 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6265 -0.2647 0.2290 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6335 0.7787 0.7512 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1301 2.1790 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4963 0.5481 -0.2070 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7335 -0.9133 -0.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3925 -1.6200 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -0.4867 -0.4970 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0428 -0.6304 -0.2014 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4097 -1.8479 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 -1.8399 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3989 -0.5540 -0.0161 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0853 -0.5079 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6712 -0.5436 -1.4599 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8146 -0.0609 -2.5556 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5715 0.3326 -2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 0.6015 -0.8357 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3149 1.9222 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 0.6734 -0.7165 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8998 1.7368 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3906 1.8627 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 0.5758 0.3879 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1747 0.1851 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 0.9805 -3.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 0.2459 -1.4064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 -0.4996 -1.5443 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6557 -0.5436 -0.1561 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4539 0.6939 0.0874 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5498 0.6576 -1.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8507 0.7199 -2.3161 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5671 2.1732 -2.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 2.2240 -4.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8281 -0.1382 -2.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4247 1.7001 -0.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7614 1.8743 0.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 2.7084 1.1229 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5672 3.0541 1.7369 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5426 4.4202 2.3863 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8869 4.8721 2.8718 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0188 4.4826 1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5353 3.9085 0.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 4.4859 4.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0195 5.3966 1.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 2.1196 2.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4392 -1.6610 -0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 -2.7161 0.6313 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8768 -3.0736 1.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1137 -4.5414 1.8392 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4319 -5.1755 0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5641 -4.5639 -0.5859 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4054 -3.8059 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6373 -3.3450 -2.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5655 -3.7953 -0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3490 -6.5610 0.5427 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1254 -4.8654 2.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 -2.5707 2.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7573 -1.3828 0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9535 0.1233 -1.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2652 0.5494 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1759 -0.5650 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6816 -1.9090 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7966 -1.1678 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5012 -2.2840 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4423 -1.0584 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1293 0.5079 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4044 0.6335 1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0967 2.3910 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1300 2.4744 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3940 2.8504 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5608 1.1889 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 -0.9477 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 -2.1273 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2387 -2.3338 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5799 -0.1059 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 -0.6242 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7851 -2.7138 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 -2.0622 -1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3737 -2.0110 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 -2.6683 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -0.4146 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 -1.3843 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 0.3731 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -1.6027 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -0.8926 -3.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 1.3071 -2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 -0.3779 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 2.6969 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 1.9630 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5735 2.1021 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 0.9170 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 2.7204 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 1.5271 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 2.2966 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 2.5841 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -0.6657 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 -0.0933 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5116 1.0962 2.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 1.8370 -2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 -1.5557 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -0.5795 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9857 0.6331 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0560 -0.3229 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6504 0.4355 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6659 2.5758 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4792 2.7570 -2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 1.7089 -4.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2336 1.4804 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5439 2.2318 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7496 3.0624 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 4.3851 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8682 5.9943 2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6140 3.7063 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6479 5.3647 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1613 4.3337 4.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 5.2366 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 2.4352 3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0325 -2.2891 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8999 -2.6205 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1853 -5.0210 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4768 -4.9172 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 -5.4236 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0112 -3.0552 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1641 -4.5074 -2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 -3.9179 -3.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2268 -7.0133 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7616 -5.0675 3.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1506 -2.6245 3.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3836 0.8665 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5663 1.3663 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 18 27 1 0 17 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 32 37 1 0 31 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 30 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 53 56 1 0 52 57 1 0 51 58 1 0 50 59 1 0 9 60 1 0 5 61 1 6 61 62 1 0 62 2 1 0 60 5 1 0 25 8 1 0 36 29 1 0 44 39 1 0 56 49 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 63 1 0 1 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 6 69 1 1 7 70 1 0 7 71 1 0 7 72 1 0 8 73 1 6 9 74 1 6 10 75 1 0 10 76 1 0 11 77 1 6 12 78 1 1 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 1 16 84 1 0 16 85 1 0 17 86 1 6 18 87 1 6 19 88 1 0 19 89 1 0 21 90 1 0 21 91 1 0 21 92 1 0 22 93 1 6 23 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 26 98 1 0 26 99 1 0 26100 1 0 27101 1 0 29102 1 6 30103 1 1 31104 1 1 32105 1 6 33106 1 6 34107 1 0 34108 1 0 35109 1 0 37110 1 0 39111 1 1 40112 1 6 41113 1 1 42114 1 1 43115 1 0 43116 1 0 45117 1 0 46118 1 0 47119 1 0 49120 1 1 50121 1 6 51122 1 1 52123 1 6 53124 1 6 54125 1 0 54126 1 0 55127 1 0 57128 1 0 58129 1 0 59130 1 0 62131 1 0 62132 1 0 M END

Standard InCHIKey	SEEFJRURFRVKII-CRYUPIQYSA-N
Standard InCHI	InChI=1S/C44H70O18/c1-18-7-10-44(56-16-18)19(2)30-27(62-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)57-41-38(61-40-36(54)34(52)32(50)28(14-45)58-40)37(33(51)29(15-46)59-41)60-39-35(53)31(49)25(48)17-55-39/h19-41,45-54H,1,5-17H2,2-4H3/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+/m0/s1
SMILES	C=C1CC[C@@]2([C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@@H]6C[C@H]([C@H](C[C@]6(C)[C@H]5CC[C@]34C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	886.46	Volume:	848.159 ? Van der Waals volume.
Dense:	1.045	LogP:	1.252 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.036 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.761 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	8.0	Rigid Bonds:	49.0
TPSA:	276.14 ? Topological Polar Surface Area.	H-Bond Acceptor:	18.0
H-Bond Donor:	10.0	Rings:	9.0
Heavy Atoms:	18.0

MedChem Properties

QED Drug-Likeness Score:	0.101	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.833	Fsp³:	0.955
MCE-18:	231.628 ? 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:	0.538	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:	0.251	Promiscuous compounds:	0.063

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.23	MDCK Permeability:	-5.164
Pgp-inhibitor:	0.0	Pgp-substrate:	0.503
PAMPA:	0.996 ? 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):	0.0
20% Bioavailability (F20%):	0.088	30% Bioavailability (F30%):	0.992
50% Bioavailability (F50%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.039	MRP1:	0.05
Plasma Protein Binding (PPB):	52.718%	Volume Distribution (VD):	-0.47
Fu:	37.263% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.022
BSEP inhibitor:	0.005

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:	0.004
CYP3A4-inhibitor:	0.998	CYP3A4-substrate:	0.994
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.005
HLM stability:	0.0 ? 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):

0.184

Half-life (T1/2):

2.847

ADMET: Toxicity

hERG Blockers:	0.007	hERG Blockers (10um):	0.027
Human Hepatotoxicity (H-HT):	0.625	Drug-induced Liver Injury (DILI):	0.939
AMES Toxicity:	0.935	Rat Oral Acute Toxicity:	0.002
Maximum Recommended Daily Dose:	0.006	Skin Sensitization:	1.0
Carcinogencity:	0.057	Eye Corrosion:	0.0
Eye Irritation:	0.002	Respiratory Toxicity:	0.001
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	0.999
Hematotoxicity:	0.387	Drug-induced Nephrotoxicity:	0.874
Genotoxicity:	0.001	RPMI-8226 Immunitoxicity:	0.319
A549 Cytotoxicity:	0.838	Hek293 Cytotoxicity:	0.826
BCF:	1.238 ? 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:	3.273 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.439 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.752 ? 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
NPO1943	Yucca schidigera	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757713]
NPO1943	Yucca schidigera	Species	Asparagaceae	Eukaryota	bark	n.a.	n.a.	PMID[15165156]
NPO1943	Yucca schidigera	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1943	Yucca schidigera	Species	Asparagaceae	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
MIC	6

Activity Type	# Activity
Organism	6

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
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	MIC	=	100.0	ug.mL-1	PMID[26034885]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	100.0	ug.mL-1	PMID[20585134]
NPT5427	Organism	Hanseniaspora uvarum	Hanseniaspora uvarum	MIC	>	100.0	ug.mL-1	PMID[26034885]
NPT772	Organism	Pichia anomala	Wickerhamomyces anomalus	MIC	>	100.0	ug.mL-1	PMID[23282083]
NPT5426	Organism	Debaryomyces hansenii	Debaryomyces hansenii	MIC	>	100.0	ug.mL-1	PMID[17190454]
NPT5425	Organism	Pichia nakazawae	Pichia nakazawae	MIC	=	100.0	ug.mL-1	PMID[17531354]

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 NPC151134 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	25096
0.1-0.2	21464
0.2-0.3	2738
0.3-0.4	369
0.4-0.5	101
0.5-0.6	58
0.6-0.7	19
0.7-0.8	0
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8723	High Similarity	NPC473601
0.8454	Intermediate Similarity	NPC51172
0.8454	Intermediate Similarity	NPC49032
0.802	Intermediate Similarity	NPC115165
0.7732	Intermediate Similarity	NPC125324
0.7604	Intermediate Similarity	NPC54619
0.7453	Intermediate Similarity	NPC232611
0.7364	Intermediate Similarity	NPC470867
0.7327	Intermediate Similarity	NPC475351
0.7222	Intermediate Similarity	NPC108072
0.7037	Intermediate Similarity	NPC473518
0.7	Intermediate Similarity	NPC83137
0.6916	Remote Similarity	NPC97700
0.6916	Remote Similarity	NPC30856
0.6634	Remote Similarity	NPC206003
0.6634	Remote Similarity	NPC473610
0.6585	Remote Similarity	NPC330026
0.6549	Remote Similarity	NPC470862
0.65	Remote Similarity	NPC294686
0.6491	Remote Similarity	NPC132080
0.6435	Remote Similarity	NPC31896
0.6429	Remote Similarity	NPC116756
0.6321	Remote Similarity	NPC195297
0.625	Remote Similarity	NPC51520
0.625	Remote Similarity	NPC303069
0.625	Remote Similarity	NPC475319
0.6228	Remote Similarity	NPC232037
0.6214	Remote Similarity	NPC222731
0.6077	Remote Similarity	NPC329820
0.6066	Remote Similarity	NPC210569
0.605	Remote Similarity	NPC470866
0.5984	Remote Similarity	NPC481190
0.5932	Remote Similarity	NPC233433
0.5929	Remote Similarity	NPC128572
0.5877	Remote Similarity	NPC184617
0.5825	Remote Similarity	NPC481423
0.5714	Remote Similarity	NPC476112
0.5714	Remote Similarity	NPC307534
0.5702	Remote Similarity	NPC300557
0.5669	Remote Similarity	NPC263359
0.563	Remote Similarity	NPC470864
0.5607	Remote Similarity	NPC250393
0.56	Remote Similarity	NPC220836
0.5556	Remote Similarity	NPC481189
0.5547	Remote Similarity	NPC244431
0.5536	Remote Similarity	NPC160426
0.5526	Remote Similarity	NPC602423
0.5505	Remote Similarity	NPC107188
0.5462	Remote Similarity	NPC470861
0.5462	Remote Similarity	NPC475625
0.5462	Remote Similarity	NPC309278
0.5448	Remote Similarity	NPC329807
0.5377	Remote Similarity	NPC481424
0.5377	Remote Similarity	NPC481422
0.5372	Remote Similarity	NPC92710
0.5364	Remote Similarity	NPC211354
0.536	Remote Similarity	NPC94086
0.536	Remote Similarity	NPC473817
0.5339	Remote Similarity	NPC98018
0.5339	Remote Similarity	NPC284104
0.5339	Remote Similarity	NPC103616
0.5327	Remote Similarity	NPC297348
0.5327	Remote Similarity	NPC325828
0.5327	Remote Similarity	NPC249204
0.5327	Remote Similarity	NPC48339
0.5327	Remote Similarity	NPC177834
0.5327	Remote Similarity	NPC141769
0.5327	Remote Similarity	NPC13190
0.5327	Remote Similarity	NPC477547
0.529	Remote Similarity	NPC329727
0.5278	Remote Similarity	NPC234352
0.5273	Remote Similarity	NPC121453
0.5221	Remote Similarity	NPC6295
0.5194	Remote Similarity	NPC79900
0.5179	Remote Similarity	NPC264101
0.5169	Remote Similarity	NPC471464
0.5161	Remote Similarity	NPC477811
0.5133	Remote Similarity	NPC107962
0.5128	Remote Similarity	NPC475643
0.5093	Remote Similarity	NPC481425
0.5093	Remote Similarity	NPC481426
0.5091	Remote Similarity	NPC477451
0.5086	Remote Similarity	NPC112274
0.5083	Remote Similarity	NPC294129
0.5042	Remote Similarity	NPC42171
0.504	Remote Similarity	NPC84111
0.504	Remote Similarity	NPC287483
0.504	Remote Similarity	NPC470865
0.5039	Remote Similarity	NPC262050

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC151134 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7686
0.1-0.2	1392
0.2-0.3	63
0.3-0.4	6
0.4-0.5	2
0.5-0.6	1
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
0.5327	Remote Similarity	NPD8171	Phase 2

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