NPASS Compound

Natural Product: NPC227260

Natural Product ID	NPC227260
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	FWCXELAAYFYCSR-RYKNUXCGSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1770687
PubChem CID	441887
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 75 80 0 0 0 0 0 0 0 0999 V2000 6.6819 -1.7972 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 -0.6542 -0.3273 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8930 -1.0935 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 -1.1053 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 0.2761 0.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0804 1.1006 0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9830 0.5751 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 0.2943 -1.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 1.1943 -0.9764 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8460 1.2726 0.4847 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0466 0.7714 1.1992 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6693 1.9568 1.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 0.3844 0.5606 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0941 0.8684 -0.6958 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9705 0.7341 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 0.0863 -0.9344 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0582 0.6820 -2.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 0.2196 -2.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 0.4107 -0.9532 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5574 -0.3916 0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1988 0.2381 0.2921 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5072 -0.1878 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 0.6241 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 -1.8560 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 -0.2682 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7294 -0.6624 1.2776 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3336 0.3037 0.2862 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6888 0.1232 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7049 0.2521 0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3687 -0.4765 2.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -1.0793 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6915 -2.2963 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 -2.6086 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 -1.4061 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 -0.4332 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0073 -0.3158 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1820 -2.0969 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 -1.7743 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -1.5039 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 0.2909 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7741 1.3231 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 2.1746 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 2.2911 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 0.0181 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 2.3583 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 2.7983 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 1.6922 2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 1.9234 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 1.4270 -2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -0.2984 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 -0.9604 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 1.7853 -2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 0.3407 -3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 -0.8105 -2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 0.8742 -2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1262 1.4846 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 1.3480 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 -1.2623 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 0.1258 2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 0.3674 2.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 1.6937 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -2.2368 -0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0412 -2.1157 -1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9558 -2.5011 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 0.7276 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8293 -1.0702 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8210 -1.7133 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0355 1.3322 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1438 0.9214 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9354 -0.8681 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0643 1.1618 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3260 -0.6454 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 -1.2860 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -1.3801 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 -1.6726 0.3022 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 6 6 7 1 0 5 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 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 20 24 1 6 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 26 30 1 0 13 31 1 6 7 2 1 0 15 9 1 0 21 16 1 0 11 5 1 0 23 13 1 0 28 19 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 1 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 7 40 1 0 7 41 1 0 9 42 1 6 10 43 1 1 11 44 1 1 12 45 1 0 12 46 1 0 12 47 1 0 14 48 1 1 15 49 1 0 15 50 1 0 16 51 1 6 17 52 1 0 17 53 1 0 18 54 1 0 18 55 1 0 19 56 1 1 21 57 1 1 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 24 64 1 0 25 65 1 0 25 66 1 0 26 67 1 6 27 68 1 1 28 69 1 0 28 70 1 0 29 71 1 0 30 72 1 0 31 73 1 0 31 74 1 0 31 75 1 0 M END

Standard InCHIKey	FWCXELAAYFYCSR-RYKNUXCGSA-N
Standard InCHI	InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1
SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)C

Calculated Properties

Physi-Chem Properties

Molecular Weight:	432.32	Volume:	459.37 ? Van der Waals volume.
Dense:	0.941	LogP:	5.176 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.479 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-5.661 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	0.0	Rigid Bonds:	30.0
TPSA:	58.92 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	2.0	Rings:	6.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.579	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	5.384	Fsp³:	1.0
MCE-18:	142.519 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.69	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.081 ? 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:	0.227	Promiscuous compounds:	0.208

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.893	MDCK Permeability:	-4.835
Pgp-inhibitor:	0.135	Pgp-substrate:	0.166
PAMPA:	0.564 ? 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):	0.002
20% Bioavailability (F20%):	0.404	30% Bioavailability (F30%):	0.413
50% Bioavailability (F50%):	0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.583	MRP1:	0.247
Plasma Protein Binding (PPB):	92.696%	Volume Distribution (VD):	0.232
Fu:	10.546% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.96
BSEP inhibitor:	0.978

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.007
CYP2C19-inhibitor:	0.012	CYP2C19-substrate:	0.003
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.002
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.504
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.928 ? 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):

13.509

Half-life (T1/2):

1.776

ADMET: Toxicity

hERG Blockers:	0.247	hERG Blockers (10um):	0.548
Human Hepatotoxicity (H-HT):	0.554	Drug-induced Liver Injury (DILI):	0.688
AMES Toxicity:	0.328	Rat Oral Acute Toxicity:	0.222
Maximum Recommended Daily Dose:	0.604	Skin Sensitization:	0.989
Carcinogencity:	0.657	Eye Corrosion:	0.024
Eye Irritation:	0.403	Respiratory Toxicity:	0.283
Drug-induced Neurotoxicity:	0.054	Ototoxicity:	0.745
Hematotoxicity:	0.091	Drug-induced Nephrotoxicity:	0.408
Genotoxicity:	0.004	RPMI-8226 Immunitoxicity:	0.096
A549 Cytotoxicity:	0.307	Hek293 Cytotoxicity:	0.78
BCF:	2.609 ? 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:	4.067 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.87 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.663 ? 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
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	DOI[10.1007/s11306-014-0728-9]
NPO19920	Yucca gloriosa	Species	Asparagaceae	Eukaryota	n.a.	stem	n.a.	DOI[10.1016/0031-9422(89)80212-2]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1038/sdata.2014.29]
NPO10574	Machilus thunbergii	Species	Lauraceae	Eukaryota	n.a.	bark	n.a.	PMID[11045899]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[11141122]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	PMID[11171227]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11599360]
NPO24670	Casearia lucida	Species	Salicaceae	Eukaryota	Barks	n.a.	n.a.	PMID[11858738]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	PMID[12576668]
NPO21106	Isatis costata	Species	Brassicaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[17846565]
NPO23793	Morus lhou	Species	Moraceae	Eukaryota	n.a.	bark	n.a.	PMID[18608767]
NPO10574	Machilus thunbergii	Species	Lauraceae	Eukaryota	n.a.	bark	n.a.	PMID[19555186]
NPO10809	Isaria farinosa	Species	Cordycipitaceae	Eukaryota	Cordyceps-colonizing isolate of Isaria farinosa	n.a.	n.a.	PMID[19572613]
NPO6186	Aconitum pendulum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20506817]
NPO10809	Isaria farinosa	Species	Cordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21158423]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	PMID[21381697]
NPO10809	Isaria farinosa	Species	Cordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21495659]
NPO19108	Arthrinium sacchari	Species	Apiosporaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21718054]
NPO22631	Actinopolyspora erythraea	Species	Actinopolysporaceae	Bacteria	n.a.	mycelium	n.a.	PMID[21870828]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	seed	n.a.	PMID[25891114]
NPO6186	Aconitum pendulum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26896350]
NPO21735	Clausena anisum-olens	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28368606]
NPO21635	Pandalus borealis	Species	Pandalidae	Eukaryota	n.a.	n.a.	n.a.	PMID[3349210]
NPO24292	Plagiochila porelloides	Species	Plagiochilaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36677674]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37120447]
NPO8463	Brickellia arguta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6429283]
NPO22060	Hippomane mancinella	Species	Euphorbiaceae	Eukaryota	Latex	n.a.	n.a.	PMID[6481361]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8987503]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8075	Cacospongia scalaris	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2263	Croton megistocarpus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14100	Persea kusanoi	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7639	Senecio isatideus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5203	Ulex minor	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24267	Paeonia veitchii	Species	Paeoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24764	Amphius huxleyi	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24670	Casearia lucida	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17037	Dichapetalum toxicarium	Species	Dichapetalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22909	Echinogorgia flora	Species	Paramuriceidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24579	Rhamnus procumbens	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24961	Teucrium lucidum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23793	Morus lhou	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20032	Prunus sibirica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21106	Isatis costata	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6186	Aconitum pendulum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22631	Actinopolyspora erythraea	Species	Actinopolysporaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23367	Mylabris cichorii	Species	Meloidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22938	Genista hystrix	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8463	Brickellia arguta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19380	Styela plicata	Species	Styelidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22246	Aplidium longithorax	Species	Polyclinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22578	Speranskia tuberculata	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19547	Juniperus macropoda	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22604	Owenia cepiodora	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10574	Machilus thunbergii	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20042	Ambrosia cumanensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25227	Senecio roseus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22060	Hippomane mancinella	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20182	Euonymus pendulus	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14364	Alisma plantago-aquatica	Species	Alismataceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7217	Plakobranchus ocellatus	Species	Placobranchidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18197	Cadlina luteomarginata	Species	Chromodorididae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20677	Fraxinus angustifolia	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23056	Isaria japonica	Species	Cordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19108	Arthrinium sacchari	Species	Apiosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20358	Streptomyces maritimus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO24267	Paeonia veitchii	Species	Paeoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23793	Morus lhou	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22326	Daphnopsis racemosa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20952	Dioscorea cirrhosa	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6186	Aconitum pendulum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8338	Macrothelypteris oligophlebia	Species	Thelypteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10574	Machilus thunbergii	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22060	Hippomane mancinella	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19547	Juniperus macropoda	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22578	Speranskia tuberculata	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19070	Cassia dentata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	Database[MetaboLights]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24267	Paeonia veitchii	Species	Paeoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23793	Morus lhou	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22578	Speranskia tuberculata	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10574	Machilus thunbergii	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8338	Macrothelypteris oligophlebia	Species	Thelypteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6186	Aconitum pendulum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17567	Blechnopsis orientalis	Species	Blechnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22326	Daphnopsis racemosa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23367	Mylabris cichorii	Species	Meloidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22060	Hippomane mancinella	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20952	Dioscorea cirrhosa	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19547	Juniperus macropoda	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5203	Ulex minor	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19070	Cassia dentata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6186	Aconitum pendulum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19070	Cassia dentata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24267	Paeonia veitchii	Species	Paeoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20032	Prunus sibirica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14100	Persea kusanoi	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9972	Angostura granulosa	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27833	Xerotus discolor	Species	Tricholomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8210	Trigonella foenum-graecum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19380	Styela plicata	Species	Styelidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21246	Helichrysum anomalum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19693	Lobaria oregana	Species	Lobariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8075	Cacospongia scalaris	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23056	Isaria japonica	Species	Cordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23133	Gypsophila patrini	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22187	Ostrea virginica	Species	Ostreidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22993	Veronica hederifolia	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22938	Genista hystrix	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23094	Pectinophora gossypiella	Species	Gelechiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22453	Befaria racemosa	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO19108	Arthrinium sacchari	Species	Apiosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22321	Euphorbia lamprocarpa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20358	Streptomyces maritimus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO22119	Echinops bannaticus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22697	Licaria mahuba	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17898	Buckiella undulata	Species	Hypnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21106	Isatis costata	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14211	Acinetobacter junii	Species	Moraxellaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO4593	Lagerstroemia indica	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5203	Ulex minor	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7639	Senecio isatideus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22631	Actinopolyspora erythraea	Species	Actinopolysporaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO12005	Amomum zambesiacum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10809	Isaria farinosa	Species	Cordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18197	Cadlina luteomarginata	Species	Chromodorididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20182	Euonymus pendulus	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO433	Geranium sibiricum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18568	Artemisia aucheri	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21735	Clausena anisum-olens	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24764	Amphius huxleyi	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO20042	Ambrosia cumanensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2263	Croton megistocarpus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23475	Psoralea acaulis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17819	Ferula transiliensis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22578	Speranskia tuberculata	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4605	Silene villosa	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23176	Schefflera bodinieri	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19920	Yucca gloriosa	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22881	Cryptotermes brevis	Species	Termitoidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7217	Plakobranchus ocellatus	Species	Placobranchidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22909	Echinogorgia flora	Species	Paramuriceidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20506	Batatas edulis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO17092	Viguiera dentata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19070	Cassia dentata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20677	Fraxinus angustifolia	Species	Oleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22246	Aplidium longithorax	Species	Polyclinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20952	Dioscorea cirrhosa	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10574	Machilus thunbergii	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21997	Benzoin trilobum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO20032	Prunus sibirica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21310	Calliandra angustifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21635	Pandalus borealis	Species	Pandalidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25227	Senecio roseus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15934	Rhododendron ponticum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22060	Hippomane mancinella	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24579	Rhamnus procumbens	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14364	Alisma plantago-aquatica	Species	Alismataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5927	Cortinarius venetus	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21874	Cercospora melonis	Species	Mycosphaerellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23069	Marginisporum aberrans	Species	Corallinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17567	Blechnopsis orientalis	Species	Blechnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19547	Juniperus macropoda	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7395	Tribulus terrestris	Species	Zygophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6757	Thalictrum elegans	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24051	Gymnomitrion concinnatum	Species	Gymnomitriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2701	Dacrydium bidwillii	Species	Mytilidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22604	Owenia cepiodora	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23612	Hoehnephytum imbricatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24961	Teucrium lucidum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23793	Morus lhou	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27508	Roldana ehrenbergiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24670	Casearia lucida	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23367	Mylabris cichorii	Species	Meloidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22326	Daphnopsis racemosa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23319	Helipterum hyalospermum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24292	Plagiochila porelloides	Species	Plagiochilaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24267	Paeonia veitchii	Species	Paeoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO494	Cissampelos glaberrima	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17037	Dichapetalum toxicarium	Species	Dichapetalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6186	Aconitum pendulum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5936	Hosta montana	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8338	Macrothelypteris oligophlebia	Species	Thelypteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8463	Brickellia arguta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23742	Garcinia oliveri	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25174	Tychonema bornetii	Species	Microcoleaceae	Bacteria	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
Inhibition	4

Activity Type	# Activity
Organism	4

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
NPT554	Organism	Candida glabrata	Candida glabrata	Inhibition	<	25.0	%	PMID[21489791]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	<	25.0	%	PMID[21489791]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	Inhibition	<	25.0	%	PMID[21489791]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	Inhibition	<	25.0	%	PMID[21489791]

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 NPC227260 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	25233
0.1-0.2	23075
0.2-0.3	1316
0.3-0.4	122
0.4-0.5	71
0.5-0.6	29
0.6-0.7	4
0.7-0.8	1
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
0.7797	Intermediate Similarity	NPC273290
0.7797	Intermediate Similarity	NPC232044
0.7627	Intermediate Similarity	NPC248944
0.7627	Intermediate Similarity	NPC7479
0.7627	Intermediate Similarity	NPC257296
0.6406	Remote Similarity	NPC296734
0.6349	Remote Similarity	NPC24556
0.6119	Remote Similarity	NPC305808
0.6119	Remote Similarity	NPC481427
0.5857	Remote Similarity	NPC161035
0.5857	Remote Similarity	NPC170438
0.5714	Remote Similarity	NPC473774
0.5714	Remote Similarity	NPC481418
0.5714	Remote Similarity	NPC481419
0.5714	Remote Similarity	NPC481417
0.5641	Remote Similarity	NPC24960
0.5634	Remote Similarity	NPC235126
0.5634	Remote Similarity	NPC242419
0.5556	Remote Similarity	NPC177818
0.5488	Remote Similarity	NPC294686
0.5357	Remote Similarity	NPC222731
0.5325	Remote Similarity	NPC144790
0.5325	Remote Similarity	NPC149400
0.5325	Remote Similarity	NPC88962
0.5316	Remote Similarity	NPC481420
0.5316	Remote Similarity	NPC481421
0.5256	Remote Similarity	NPC277715
0.5211	Remote Similarity	NPC187159
0.5181	Remote Similarity	NPC297348
0.5181	Remote Similarity	NPC325828
0.5181	Remote Similarity	NPC249204
0.5181	Remote Similarity	NPC48339
0.5181	Remote Similarity	NPC177834
0.5181	Remote Similarity	NPC141769
0.5181	Remote Similarity	NPC477547
0.5176	Remote Similarity	NPC473616
0.5119	Remote Similarity	NPC234352
0.5059	Remote Similarity	NPC477451

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC227260 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7359
0.1-0.2	1712
0.2-0.3	65
0.3-0.4	10
0.4-0.5	1
0.5-0.6	2
0.6-0.7	0
0.7-0.8	1
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
0.7627	Intermediate Similarity	NPD6928	Phase 2
0.5385	Remote Similarity	NPD7991	Discontinued
0.5181	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