NPASS Compound

Natural Product: NPC485586

Natural Product ID	NPC485586
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	JJPQJCYBGVUBNG-UDJWURKLSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	44567130
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001553] Triterpenoids

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 128132 0 0 0 0 0 0 0 0999 V2000 12.8435 1.3450 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9008 0.9643 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9356 -0.4033 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9029 -1.0174 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5241 -1.2813 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5505 -0.2017 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3821 0.8054 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5502 1.9724 -1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1403 2.0586 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4505 1.6450 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 0.2852 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6987 -0.7212 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 -0.3273 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -1.3839 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 -1.0732 -1.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 -1.0324 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 -1.2214 0.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 -0.7603 -0.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -0.6875 0.1770 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4702 0.6792 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 0.8432 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 -0.1011 -0.4739 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2622 0.2706 -1.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 -1.4600 0.0175 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1915 -2.5710 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5667 -2.3149 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0775 -1.0133 -0.4081 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5518 -1.3041 -1.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 0.1467 -0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6811 1.2395 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0709 1.5082 -0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8602 0.6901 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2323 1.1489 0.1588 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3912 1.9116 1.4426 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1728 2.7096 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6148 2.8304 1.2990 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9982 3.2984 2.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7084 1.9743 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4452 0.4973 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2356 0.0136 0.1838 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.6800 -1.2451 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4715 -1.6356 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3641 -0.6574 0.3338 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1285 -0.7547 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5995 -0.2812 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1281 0.3385 -2.2133 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5107 -1.2955 -1.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -1.8051 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5608 -2.5269 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 -2.8612 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4435 0.4912 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0411 1.9411 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2645 2.0353 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9205 1.1528 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8799 1.7223 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0953 -1.1249 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9359 -0.5806 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9657 -0.5764 -2.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3445 -2.0732 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5364 -1.9454 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0397 -2.0066 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4931 0.1895 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5395 -0.8148 -0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4464 1.2128 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0420 0.3289 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7981 2.7659 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0685 2.6206 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5880 1.5307 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8513 3.1783 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9717 2.2343 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4133 2.1886 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6123 0.3844 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2404 -0.1113 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6319 -1.6878 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2502 -0.8719 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7407 -0.2054 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 0.6216 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -1.5506 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 -2.3850 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2678 -0.1017 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 -1.8306 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 -0.8629 1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0712 1.3020 0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 1.2541 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 1.8724 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 0.6070 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 0.0433 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 1.4023 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 -0.0691 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -1.4299 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -2.5960 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 -3.5104 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2442 -3.1189 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 -2.3553 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7477 -1.5027 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2338 -0.5393 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0885 -2.2975 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3007 0.5838 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 0.9902 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 2.1659 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4697 2.4870 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6081 1.8372 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6835 1.2435 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1863 2.8861 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2307 2.2008 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2713 3.7030 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3641 3.6623 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1159 3.3286 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5343 2.6995 3.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6479 4.3486 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8348 2.1306 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6534 2.2199 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3309 -0.0374 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4545 0.2323 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4255 -1.1656 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4291 -2.0476 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2058 -2.6762 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8041 -1.4236 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0686 -0.6690 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4503 -1.7938 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7038 -0.0830 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8689 -1.4858 -2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -3.6449 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -2.3432 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 -2.2746 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -2.8788 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9652 -3.8503 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 -2.5159 1.9501 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 7 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 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 1 40 45 1 6 45 46 2 0 45 47 1 0 24 48 1 0 48 49 1 0 48 50 1 0 48 19 1 0 29 22 1 0 43 32 1 0 43 27 1 0 40 33 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 19 82 1 1 20 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 23 87 1 0 23 88 1 0 23 89 1 0 24 90 1 1 25 91 1 0 25 92 1 0 26 93 1 0 26 94 1 0 28 95 1 0 28 96 1 0 28 97 1 0 29 98 1 1 30 99 1 0 30100 1 0 31101 1 0 33102 1 6 34103 1 1 35104 1 0 35105 1 0 35106 1 0 36107 1 6 37108 1 0 37109 1 0 37110 1 0 38111 1 0 38112 1 0 39113 1 0 39114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 44119 1 0 44120 1 0 44121 1 0 47122 1 0 49123 1 0 49124 1 0 49125 1 0 50126 1 0 50127 1 0 50128 1 0 M END

Standard InCHIKey	JJPQJCYBGVUBNG-UDJWURKLSA-N
Standard InCHI	InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-27-28-43(6)36(42(38,4)5)26-29-45(8)37(43)24-23-35-40-34(3)33(2)25-30-46(40,41(48)49)32-31-44(35,45)7/h23,33-34,36-38,40H,9-22,24-32H2,1-8H3,(H,48,49)/t33-,34+,36+,37-,38+,40+,43+,44-,45-,46+/m1/s1
SMILES	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]32C)C(=O)O)C1(C)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	694.59	Volume:	788.641 ? Van der Waals volume.
Dense:	0.881	LogP:	10.915 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	5.966 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-6.384 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	17.0	Rigid Bonds:	28.0
TPSA:	63.6 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	1.0	Rings:	5.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.099	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.906	Fsp³:	0.913
MCE-18:	95.727 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.851	Fluc inhibitor:	0.007 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.008 ? 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:	0.382	Promiscuous compounds:	0.096

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.16	MDCK Permeability:	-4.727
Pgp-inhibitor:	0.367	Pgp-substrate:	0.0
PAMPA:	0.003 ? 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):	0.201
20% Bioavailability (F20%):	0.999	30% Bioavailability (F30%):	0.998
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	MRP1:	0.984
Plasma Protein Binding (PPB):	98.483%	Volume Distribution (VD):	0.529
Fu:	1.523% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.386
BSEP inhibitor:	1.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.014
CYP2C19-inhibitor:	0.088	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
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):

3.122

Half-life (T1/2):

1.535

ADMET: Toxicity

hERG Blockers:	0.399	hERG Blockers (10um):	0.44
Human Hepatotoxicity (H-HT):	0.699	Drug-induced Liver Injury (DILI):	0.474
AMES Toxicity:	0.016	Rat Oral Acute Toxicity:	0.163
Maximum Recommended Daily Dose:	0.585	Skin Sensitization:	0.99
Carcinogencity:	0.778	Eye Corrosion:	0.053
Eye Irritation:	0.668	Respiratory Toxicity:	0.973
Drug-induced Neurotoxicity:	0.004	Ototoxicity:	0.428
Hematotoxicity:	0.274	Drug-induced Nephrotoxicity:	0.63
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.024
A549 Cytotoxicity:	0.611	Hek293 Cytotoxicity:	0.323
BCF:	1.027 ? 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:	5.787 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	7.218 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	6.107 ? 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
NPO22594	Solanum incanum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2380724]
NPO22594	Solanum incanum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22594	Solanum incanum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22594	Solanum incanum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22594	Solanum incanum	Species	Solanaceae	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
ED50	1
Activity	3

Activity Type	# Activity
Non-molecular	1
Organism	3

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
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	ED50	=	3.54	ug ml-1	PMID[2380724]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	>	50.0	%	PMID[12643657]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	Activity	=	40.0	%	PMID[12643657]

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 NPC485586 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	22889
0.1-0.2	22942
0.2-0.3	3122
0.3-0.4	625
0.4-0.5	216
0.5-0.6	36
0.6-0.7	17
0.7-0.8	0
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8769	High Similarity	NPC485589
0.8261	Intermediate Similarity	NPC485588
0.7125	Intermediate Similarity	NPC485587
0.7037	Intermediate Similarity	NPC173569
0.7013	Intermediate Similarity	NPC485585
0.6962	Remote Similarity	NPC485882
0.6933	Remote Similarity	NPC230151
0.6857	Remote Similarity	NPC329943
0.6712	Remote Similarity	NPC113989
0.6575	Remote Similarity	NPC120840
0.6479	Remote Similarity	NPC274050
0.6479	Remote Similarity	NPC162632
0.6351	Remote Similarity	NPC173089
0.6301	Remote Similarity	NPC51700
0.6301	Remote Similarity	NPC88716
0.6301	Remote Similarity	NPC68160
0.6164	Remote Similarity	NPC10005
0.6164	Remote Similarity	NPC91525
0.6071	Remote Similarity	NPC177246
0.6	Remote Similarity	NPC61543
0.6	Remote Similarity	NPC293048
0.6	Remote Similarity	NPC225585
0.5952	Remote Similarity	NPC57362
0.5946	Remote Similarity	NPC9892
0.5921	Remote Similarity	NPC477288
0.5789	Remote Similarity	NPC71074
0.5789	Remote Similarity	NPC605937
0.5769	Remote Similarity	NPC477290
0.5733	Remote Similarity	NPC477289
0.5714	Remote Similarity	NPC87095
0.5714	Remote Similarity	NPC32407
0.5714	Remote Similarity	NPC263548
0.5714	Remote Similarity	NPC606320
0.5694	Remote Similarity	NPC290495
0.5591	Remote Similarity	NPC304110
0.5591	Remote Similarity	NPC27518
0.5591	Remote Similarity	NPC611516
0.5556	Remote Similarity	NPC86368
0.55	Remote Similarity	NPC488521
0.5495	Remote Similarity	NPC473481
0.5484	Remote Similarity	NPC172311
0.5325	Remote Similarity	NPC274330
0.5309	Remote Similarity	NPC296164
0.5263	Remote Similarity	NPC108748
0.5238	Remote Similarity	NPC233012
0.5208	Remote Similarity	NPC178093
0.52	Remote Similarity	NPC118033
0.5195	Remote Similarity	NPC127855
0.5185	Remote Similarity	NPC488525
0.5185	Remote Similarity	NPC608622
0.5158	Remote Similarity	NPC479744
0.5125	Remote Similarity	NPC305464
0.5125	Remote Similarity	NPC19376
0.5125	Remote Similarity	NPC25848
0.5102	Remote Similarity	NPC479745
0.5067	Remote Similarity	NPC195334
0.5059	Remote Similarity	NPC327179
0.5056	Remote Similarity	NPC283849

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC485586 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6340
0.1-0.2	2739
0.2-0.3	59
0.3-0.4	9
0.4-0.5	3
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