NPASS Compound

Natural Product: NPC172262

Natural Product ID	NPC172262
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	7-Hydroxy-2-(4-Hydroxyphenyl)Chromen-4-One
IUPAC Name	7-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
Synonyms	4',7-Dihydroxyflavone; 7,4'-Dihydroxyflavone
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL294878
PubChem CID	5282073
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001615] Flavones

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 29 31 0 0 0 0 0 0 0 0999 V2000 -5.9062 0.1742 0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5226 0.0303 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0327 -1.2533 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6618 -1.4422 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -0.3906 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 0.8845 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6725 1.1077 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 -0.5001 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 -1.7287 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6319 -1.8690 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 -2.9780 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 -0.7204 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 0.5088 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4381 0.5480 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 1.6556 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 1.5993 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 0.3878 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 -0.7737 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6431 2.7735 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4389 0.7645 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6432 -2.1313 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2649 -2.4481 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 1.7407 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0716 2.0997 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2864 -2.6588 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 2.6229 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6117 0.3683 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2979 -1.7186 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 3.3467 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 16 19 1 0 7 2 1 0 14 8 1 0 18 12 1 0 1 20 1 0 3 21 1 0 4 22 1 0 6 23 1 0 7 24 1 0 9 25 1 0 15 26 1 0 17 27 1 0 18 28 1 0 19 29 1 0 M END

Standard InCHIKey	LCAWNFIFMLXZPQ-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H
SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	254.06	Volume:	256.396 ? Van der Waals volume.
Dense:	0.991	LogP:	2.708 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.739 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.622 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	18.0
TPSA:	70.67 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	2.0	Rings:	3.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.7	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.041	Fsp³:	0.0
MCE-18:	16.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.623	Fluc inhibitor:	0.999 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.992 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.724 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.898	Promiscuous compounds:	0.632

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.206	MDCK Permeability:	-4.757
Pgp-inhibitor:	0.006	Pgp-substrate:	0.425
PAMPA:	0.706 ? 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):	0.004
20% Bioavailability (F20%):	0.736	30% Bioavailability (F30%):	0.861
50% Bioavailability (F50%):	0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.016	MRP1:	0.673
Plasma Protein Binding (PPB):	94.541%	Volume Distribution (VD):	-0.305
Fu:	8.698% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.857
OATP1B3 inhibitor:	0.976	BCRP inhibitor:	0.864
BSEP inhibitor:	0.823

ADMET: Metabolism

CYP1A2-inhibitor:	0.512	CYP1A2-substrate:	0.213
CYP2C19-inhibitor:	0.057	CYP2C19-substrate:	0.005
CYP2C9-inhibitor:	0.843	CYP2C9-substrate:	0.282
CYP2D6-inhibitor:	1.0	CYP2D6-substrate:	1.0
CYP3A4-inhibitor:	0.003	CYP3A4-substrate:	0.119
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.63 ? 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):

6.787

Half-life (T1/2):

1.424

ADMET: Toxicity

hERG Blockers:	0.125	hERG Blockers (10um):	0.481
Human Hepatotoxicity (H-HT):	0.419	Drug-induced Liver Injury (DILI):	0.677
AMES Toxicity:	0.585	Rat Oral Acute Toxicity:	0.448
Maximum Recommended Daily Dose:	0.865	Skin Sensitization:	0.475
Carcinogencity:	0.823	Eye Corrosion:	0.403
Eye Irritation:	0.996	Respiratory Toxicity:	0.681
Drug-induced Neurotoxicity:	0.167	Ototoxicity:	0.067
Hematotoxicity:	0.078	Drug-induced Nephrotoxicity:	0.041
Genotoxicity:	0.995	RPMI-8226 Immunitoxicity:	0.042
A549 Cytotoxicity:	0.189	Hek293 Cytotoxicity:	0.849
BCF:	1.252 ? 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:	3.847 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.375 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.104 ? 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
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11164-015-2099-x]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s40502-015-0143-x]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1093/pcp/pcg054]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1134/S1021443709050069]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1134/S1021443711030101]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[11395279]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	whole plants	Shawnee National Forest, Harrisburg, IL, US	n.a.	PMID[11678652]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	whole plants	n.a.	n.a.	PMID[11678652]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11754604]
NPO11059	Callicarpa japonica	Species	Lamiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[12165300]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12419367]
NPO9646	Crotalaria pallida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12662101]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[12713396]
NPO9646	Crotalaria pallida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15013012]
NPO10262	Crotalaria assamica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15013012]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	flowers	n.a.	n.a.	PMID[16180811]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[16441081]
NPO19240	Ligularia cymbulifera	Species	Asteraceae	Eukaryota	Roots	n.a.	n.a.	PMID[16643057]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16675659]
NPO8080	Sarcophyton elegans	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18004813]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	leaves	Kaohsiung, Taiwan	2006-SEP	PMID[18986201]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	Fruits	n.a.	n.a.	PMID[19296617]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	Roots	Simao city, Yunnan Province, China	2007-MAY	PMID[19374435]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	roots	n.a.	n.a.	PMID[20022509]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21123068]
NPO19832	Gambierdiscus toxicus	Species	Goniodomataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21250701]
NPO9888	Lobophytum laevigatum	Species	Alcyoniidae	Eukaryota	n.a.	Vietnamese	n.a.	PMID[21458279]
NPO9888	Lobophytum laevigatum	Species	Alcyoniidae	Eukaryota	n.a.	Vietnamese soft coral	n.a.	PMID[21507644]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21866899]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	n.a.	branch	n.a.	PMID[22014228]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22014228]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	n.a.	leaf	n.a.	PMID[22014228]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[22074222]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22074222]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23325115]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	Roots	n.a.	n.a.	PMID[23541646]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[23867078]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[23867078]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24479468]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	roots	n.a.	n.a.	PMID[24957203]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25445757]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25744461]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26841168]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28140583]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28522265]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29641206]
NPO40387	Trigonella stellata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29676912]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32196343]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39355945]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39683057]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7381508]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	n.a.	formosan	n.a.	PMID[8864236]
NPO11059	Callicarpa japonica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9222055]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9358644]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18599	Pangium edule	Species	Achariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27951	Vigna mungo	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9927	Crinum asiaticum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17749	Jackiella javanica	Species	Jackiellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8080	Sarcophyton elegans	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7786	Lentinus tigrinus	Species	Lentinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10026	Mitracarpus scaber	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18260	Eremanthus seidelii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26788	Sophora viciifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18041	Cladrastis platycarpa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4499	Aglaia formosana	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15119	Aphis graminum	Species	Aphididae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19631	Aphis pini	Species	Aphididae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18925	Artemisia rehan	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15437	Aspergillus desertorum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18163	Aulosira fertilissima	Species	Fortieaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11083	Avrainvillea longicaulis	Species	Udoteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16132	Bryum argenteum	Species	Bryaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11059	Callicarpa japonica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12860	Clione antarctica	Species	Clionidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19370	Coprosma areolata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19306	Cortinarius orellanus	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16316	Cylindrospermum muscicola	Species	Nostocaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14249	Diplodia natalensis	Species	Botryosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19010	Elephantopus hirtiflorus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16978	Entada phaseoloides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16776	Euphorbia amygdaloides	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19832	Gambierdiscus toxicus	Species	Goniodomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26532	Gmelina asiatica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13344	Helichrysum cephaloideum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13727	Hemionitis japonica	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17222	Hesperis matronalis	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15481	Hypericum balearicum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17350	Jatropha macrorhiza	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19240	Ligularia cymbulifera	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18839	Lilium umbellatum	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9888	Lobophytum laevigatum	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21660	Magnolia montana	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19086	Nematolepis phebalioides	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19571	Oreopteris quelpaertensis	Species	Thelypteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18345	Phora velutina	Species	Phoridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19706	Polyzonium rosalbum	Species	Polyzoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2354	Rhizobium leguminosarum	Species	Rhizobiaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17894	Rhus vulgaris	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14214	Sedum obtuso-lineare	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18672	Senecio adenophyllus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19168	Solidago flexicaulis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22636	Sterculia foetida	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18422	Stizolobium deeringianum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17490	Trichophyton mentagrophytes	Species	Arthrodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14715	Trollius chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15786	Umbilicaria esculenta	Species	Umbilicariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19766	Viguiera linearis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9646	Crotalaria pallida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10262	Crotalaria assamica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO27951	Vigna mungo	Species	Fabaceae	Eukaryota	Leaf Diffusate	n.a.	n.a.	Database[FooDB]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	Oil	n.a.	n.a.	Database[FooDB]
NPO27951	Vigna mungo	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO27951	Vigna mungo	Species	Fabaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO27951	Vigna mungo	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO18599	Pangium edule	Species	Achariaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14715	Trollius chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26788	Sophora viciifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12465	Glycyrrhiza yunnanensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15786	Umbilicaria esculenta	Species	Umbilicariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9927	Crinum asiaticum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10262	Crotalaria assamica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO495	Daemonorops draco	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26788	Sophora viciifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9927	Crinum asiaticum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12465	Glycyrrhiza yunnanensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16978	Entada phaseoloides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15786	Umbilicaria esculenta	Species	Umbilicariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9646	Crotalaria pallida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO495	Daemonorops draco	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14715	Trollius chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11059	Callicarpa japonica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22636	Sterculia foetida	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17749	Jackiella javanica	Species	Jackiellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10262	Crotalaria assamica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO30647	Sophora vicllfolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12465	Glycyrrhiza yunnanensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO495	Daemonorops draco	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16978	Entada phaseoloides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22636	Sterculia foetida	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO495	Daemonorops draco	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16978	Entada phaseoloides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10026	Mitracarpus scaber	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26532	Gmelina asiatica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19240	Ligularia cymbulifera	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8080	Sarcophyton elegans	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18163	Aulosira fertilissima	Species	Fortieaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO1698	Glycyrrhiza inflata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19168	Solidago flexicaulis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16978	Entada phaseoloides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7786	Lentinus tigrinus	Species	Lentinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16316	Cylindrospermum muscicola	Species	Nostocaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO19010	Elephantopus hirtiflorus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15119	Aphis graminum	Species	Aphididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18839	Lilium umbellatum	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18599	Pangium edule	Species	Achariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7154	Glycyrrhiza uralensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14214	Sedum obtuso-lineare	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18925	Artemisia rehan	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17350	Jatropha macrorhiza	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27951	Vigna mungo	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2354	Rhizobium leguminosarum	Species	Rhizobiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO18345	Phora velutina	Species	Phoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18260	Eremanthus seidelii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19571	Oreopteris quelpaertensis	Species	Thelypteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14715	Trollius chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19706	Polyzonium rosalbum	Species	Polyzoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19832	Gambierdiscus toxicus	Species	Goniodomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21660	Magnolia montana	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15437	Aspergillus desertorum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14249	Diplodia natalensis	Species	Botryosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15481	Hypericum balearicum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO495	Daemonorops draco	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26788	Sophora viciifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16776	Euphorbia amygdaloides	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9927	Crinum asiaticum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19631	Aphis pini	Species	Aphididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13727	Hemionitis japonica	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11083	Avrainvillea longicaulis	Species	Udoteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9888	Lobophytum laevigatum	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9646	Crotalaria pallida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17222	Hesperis matronalis	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19306	Cortinarius orellanus	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15786	Umbilicaria esculenta	Species	Umbilicariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17749	Jackiella javanica	Species	Jackiellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18672	Senecio adenophyllus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17490	Trichophyton mentagrophytes	Species	Arthrodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22636	Sterculia foetida	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23510	Vicia faba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4499	Aglaia formosana	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11059	Callicarpa japonica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13344	Helichrysum cephaloideum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16132	Bryum argenteum	Species	Bryaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18422	Stizolobium deeringianum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO12860	Clione antarctica	Species	Clionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19086	Nematolepis phebalioides	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19370	Coprosma areolata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19766	Viguiera linearis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17894	Rhus vulgaris	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29384	Glycyrrhiza glabra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18041	Cladrastis platycarpa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12465	Glycyrrhiza yunnanensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10262	Crotalaria assamica	Species	Fabaceae	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
NPO23510	Vicia faba	Raw	n.a.	0.049999999	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]

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	20
FC	7
Potency	12
Inhibition	9
Ratio Ki	2
Ratio IC50	1
Activity	4
GI	3

Activity Type	# Activity
Individual protein	31
Cell line	9
Single protein	2
Organism	4
Protein family	1
Others	10
Non-molecular	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3102	Individual protein	Beta-glucuronidase	Rattus norvegicus	IC50	=	13700.0	nM	PMID[15013012]
NPT3103	Individual protein	Lysozyme C	Rattus norvegicus	IC50	>	30000.0	nM	PMID[15013012]
NPT13	Individual protein	Tyrosine-protein kinase LCK	Homo sapiens	IC50	=	200.0	ug.mL-1	PMID[1479375]
NPT1338	Individual protein	Sialidase 2	Homo sapiens	IC50	=	470000.0	nM	PMID[20097567]
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT282	Individual protein	MAP kinase ERK2	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	FC	=	5.9	n.a.	PMID[23265844]
NPT106	Individual protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	FC	=	3.5	n.a.	PMID[23265844]
NPT178	Individual protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	<	50.0	%	PMID[24047800]
NPT3117	Individual protein	Glutaminyl-peptide cyclotransferase	Homo sapiens	Inhibition	=	71.8	%	PMID[27061673]
NPT3117	Individual protein	Glutaminyl-peptide cyclotransferase	Homo sapiens	IC50	=	45200.0	nM	PMID[27061673]
NPT1443	Individual protein	Pyruvate dehydrogenase kinase isoform 1	Homo sapiens	Inhibition	=	12.81	%	PMID[28049590]
NPT1634	Individual protein	Myeloperoxidase	Homo sapiens	IC50	=	5790.0	nM	PMID[28671460]
NPT178	Individual protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	55.0	%	PMID[28522265]
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	FC	=	1.23	n.a.	PMID[28835349]
NPT2266	Individual protein	Fructose-1,6-bisphosphatase	Homo sapiens	Inhibition	<	20.0	%	PMID[32364726]
NPT866	Individual protein	Peroxisome proliferator-activated receptor alpha	Homo sapiens	FC	=	1.5	n.a.	PMID[19807106]
NPT866	Individual protein	Peroxisome proliferator-activated receptor alpha	Homo sapiens	FC	=	2.6	n.a.	PMID[19807106]
NPT501	Individual protein	Alpha-galactosidase A	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT2731	Protein family	Monoamine oxidase	Homo sapiens	IC50	=	30.0	nM	PMID[11563931]
NPT99	Individual protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	FC	=	1.3	n.a.	PMID[19807106]
NPT99	Individual protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	FC	=	5.0	n.a.	PMID[19807106]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	794.3	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	8912.5	nM	PubChem BioAssay data set
NPT22466	Single protein	Inositol hexakisphosphate kinase 2	Homo sapiens	IC50	=	18300.0	nM	PMID[30624931]
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT22467	Single protein	Inositol polyphosphate multikinase	Homo sapiens	IC50	>	30000.0	nM	PMID[30624931]
NPT711	Individual protein	Aldose reductase	Bos taurus	IC50	=	13630.0	nM	PMID[10354396]
NPT441	Individual protein	Cytochrome P450 19A1	Homo sapiens	IC50	=	2.0	nM	PMID[20413308]
NPT442	Individual protein	Ferritin light chain	Equus caballus	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	Inhibition	<	50.0	%	PMID[24368208]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT520	Cell line	3T3-L1	Mus musculus	Activity	=	-1.5	%	PMID[21493073]
NPT520	Cell line	3T3-L1	Mus musculus	Activity	=	-3.9	%	PMID[21493073]
NPT520	Cell line	3T3-L1	Mus musculus	Activity	=	-8.1	%	PMID[21493073]
NPT520	Cell line	3T3-L1	Mus musculus	Activity	=	-5.7	%	PMID[21493073]
NPT113	Cell line	RAW264.7	Mus musculus	IC50	>	50000.0	nM	PMID[25592708]
NPT83	Cell line	MCF7	Homo sapiens	GI	=	11.0	%	PMID[28522265]
NPT660	Cell line	SW480	Homo sapiens	GI	=	22.0	%	PMID[28522265]
NPT65	Cell line	HepG2	Homo sapiens	GI	=	18.0	%	PMID[28522265]
NPT113	Cell line	RAW264.7	Mus musculus	Inhibition	=	5.0	%	PMID[28522265]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	100000.0	nM	PMID[8691205]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	0.3	n.a.	PMID[17685652]
NPT2	Others	Unspecified	n.a.	Ratio Ki	=	1.3	n.a.	PMID[17685652]
NPT2	Others	Unspecified	n.a.	IC50	=	43.0	ug.mL-1	PMID[1800636]
NPT2	Others	Unspecified	n.a.	Ratio IC50	<	0.5	n.a.	PMID[20097567]
NPT2	Others	Unspecified	n.a.	IC50	>	1000000.0	nM	PMID[20097567]
NPT2	Others	Unspecified	n.a.	Inhibition	<	40.0	%	PMID[23871908]
NPT2	Others	Unspecified	n.a.	IC50	=	26900.0	nM	PMID[23871908]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	446.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2818.4	nM	PubChem BioAssay data set

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	IC50	>	30000.0	nM	PMID[15013012]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	>	30000.0	nM	PMID[15013012]

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 NPC172262 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	36909
0.1-0.2	10623
0.2-0.3	1667
0.3-0.4	487
0.4-0.5	129
0.5-0.6	23
0.6-0.7	7
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8372	Intermediate Similarity	NPC57601
0.8182	Intermediate Similarity	NPC70136
0.7391	Intermediate Similarity	NPC603556
0.7347	Intermediate Similarity	NPC266597
0.7174	Intermediate Similarity	NPC22783
0.7174	Intermediate Similarity	NPC12367
0.6923	Remote Similarity	NPC115323
0.6604	Remote Similarity	NPC604422
0.6604	Remote Similarity	NPC607642
0.6458	Remote Similarity	NPC50898
0.6346	Remote Similarity	NPC250266
0.6316	Remote Similarity	NPC261227
0.6	Remote Similarity	NPC130230
0.5962	Remote Similarity	NPC136840
0.5849	Remote Similarity	NPC47815
0.58	Remote Similarity	NPC51443
0.58	Remote Similarity	NPC118726
0.5789	Remote Similarity	NPC270883
0.5686	Remote Similarity	NPC45873
0.5556	Remote Similarity	NPC241498
0.549	Remote Similarity	NPC299379
0.5385	Remote Similarity	NPC222713
0.5294	Remote Similarity	NPC168803
0.5294	Remote Similarity	NPC216318
0.5283	Remote Similarity	NPC279121
0.5192	Remote Similarity	NPC234560
0.5192	Remote Similarity	NPC78540
0.5179	Remote Similarity	NPC198826
0.5179	Remote Similarity	NPC260895
0.5179	Remote Similarity	NPC234133
0.5179	Remote Similarity	NPC120163
0.5102	Remote Similarity	NPC32298
0.5094	Remote Similarity	NPC74881
0.5094	Remote Similarity	NPC296197
0.5088	Remote Similarity	NPC78913
0.5088	Remote Similarity	NPC312924

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC172262 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6940
0.1-0.2	2137
0.2-0.3	61
0.3-0.4	9
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
0.5283	Remote Similarity	NPD1511	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