NPASS Compound

Natural Product: NPC216361

Natural Product ID	NPC216361
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Morin
IUPAC Name	2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
Synonyms	NSC-19801
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL28626
PubChem CID	5281670
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001615] Flavones [CHEMONTID:0001136] Flavonols

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 32 34 0 0 0 0 0 0 0 0999 V2000 -5.9182 0.9035 0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5798 0.5887 0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 1.4995 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 1.1401 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 -0.1431 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -1.0143 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1737 -0.6777 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4411 -2.3081 0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -0.3662 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 0.7210 -0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 0.7058 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 1.9145 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 1.9117 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4312 3.1018 -0.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 0.7514 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 -0.4265 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 -0.4643 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6603 -1.6218 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -2.7128 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2595 -1.5403 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 -2.7303 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4234 -1.6532 -0.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3219 1.2641 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 2.4858 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 1.8828 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8611 -1.4557 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -3.0420 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 2.8567 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 3.4466 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 0.7312 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -3.5273 -0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 -2.2216 0.6069 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 6 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 16 22 1 0 7 2 1 0 20 9 2 0 17 11 1 0 1 23 1 0 3 24 1 0 4 25 1 0 7 26 1 0 8 27 1 0 12 28 1 0 14 29 1 0 15 30 1 0 21 31 1 0 22 32 1 0 M END

Standard InCHIKey	YXOLAZRVSSWPPT-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
SMILES	Oc1ccc(c(c1)O)c1oc2cc(O)cc(c2c(=O)c1O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	302.04	Volume:	282.767 ? Van der Waals volume.
Dense:	1.068	LogP:	1.27 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.492 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.217 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	18.0
TPSA:	131.36 ? Topological Polar Surface Area.	H-Bond Acceptor:	7.0
H-Bond Donor:	5.0	Rings:	3.0
Heavy Atoms:	7.0

MedChem Properties

QED Drug-Likeness Score:	0.464	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.613	Fsp³:	0.0
MCE-18:	19.0 ? 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:	1
Chelating Alert:	1	PAINS Alert:	0
Colloidal aggregators:	0.855	Fluc inhibitor:	0.468 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.879 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.183 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.7	Promiscuous compounds:	0.879

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.294	MDCK Permeability:	-4.938
Pgp-inhibitor:	0.131	Pgp-substrate:	0.349
PAMPA:	0.646 ? 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):	0.036
20% Bioavailability (F20%):	0.156	30% Bioavailability (F30%):	0.891
50% Bioavailability (F50%):	0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	MRP1:	0.872
Plasma Protein Binding (PPB):	96.644%	Volume Distribution (VD):	-0.654
Fu:	3.039% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.78
OATP1B3 inhibitor:	0.982	BCRP inhibitor:	0.984
BSEP inhibitor:	0.438

ADMET: Metabolism

CYP1A2-inhibitor:	0.81	CYP1A2-substrate:	0.275
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.814
CYP2C9-inhibitor:	0.839	CYP2C9-substrate:	0.062
CYP2D6-inhibitor:	0.995	CYP2D6-substrate:	0.867
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.995 ? 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):

2.984

Half-life (T1/2):

1.933

ADMET: Toxicity

hERG Blockers:	0.047	hERG Blockers (10um):	0.474
Human Hepatotoxicity (H-HT):	0.372	Drug-induced Liver Injury (DILI):	0.558
AMES Toxicity:	0.568	Rat Oral Acute Toxicity:	0.505
Maximum Recommended Daily Dose:	0.856	Skin Sensitization:	0.68
Carcinogencity:	0.657	Eye Corrosion:	0.486
Eye Irritation:	0.999	Respiratory Toxicity:	0.801
Drug-induced Neurotoxicity:	0.018	Ototoxicity:	0.069
Hematotoxicity:	0.031	Drug-induced Nephrotoxicity:	0.015
Genotoxicity:	0.985	RPMI-8226 Immunitoxicity:	0.056
A549 Cytotoxicity:	0.402	Hek293 Cytotoxicity:	0.833
BCF:	1.246 ? 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:	3.606 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.382 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.948 ? 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
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.phytochem.2005.10.025]
NPO3806	Garcinia morella	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0040-4039(00)90246-6]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Fruit	n.a.	n.a.	DOI[10.1016/S0963-9969(99)00095-2]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Leaves (mother plant)	Suwon, Korea	2011-Sep	DOI[10.7235/HORT.2013.12200]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Roots (runner plant)	Suwon, Korea	2011-Sep	DOI[10.7235/HORT.2013.12200]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Fruits	Suwon, Korea	2012-Nov	DOI[10.7235/HORT.2013.12200]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Leaves	Suwon, Korea		DOI[10.7235/HORT.2013.12200]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Runners	Suwon, Korea	2011-Sep	DOI[10.7235/HORT.2013.12200]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Leaves (runner plant)	Suwon, Korea	2011-Sep	DOI[10.7235/HORT.2013.12200]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Roots (mother plant)	Suwon, Korea	2011-Sep	DOI[10.7235/HORT.2013.12200]
NPO7230	Artocarpus champeden	Species	Moraceae	Eukaryota	Roots	n.a.	n.a.	PMID[10217722]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	fruit body	n.a.	PMID[11520245]
NPO26351	Agastache rugosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11908994]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12045343]
NPO16949	Aster oharai	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12193011]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	stems	n.a.	n.a.	PMID[12932126]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1453178]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14695801]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[15568772]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[15787460]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15787460]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16203143]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16919944]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	root bark	n.a.	n.a.	PMID[17608532]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1791484]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17950599]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[18177011]
NPO26351	Agastache rugosa	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[1823989]
NPO19738	Morus nigra	Species	Moraceae	Eukaryota	n.a.	bark	n.a.	PMID[18330242]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	spore	n.a.	PMID[18827358]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	fruits	n.a.	n.a.	PMID[19113968]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	Roots	n.a.	n.a.	PMID[19191562]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19271742]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[19280148]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19285413]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19660948]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	fruiting bodies	Nagano, Japan	2008-MAY	PMID[20039640]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20384295]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20590154]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	twigs	n.a.	n.a.	PMID[20681570]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	fruiting bodies	n.a.	n.a.	PMID[20702092]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20815207]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[21319773]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	leaf	n.a.	PMID[21319773]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[21319773]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	bark	n.a.	PMID[21319773]
NPO19738	Morus nigra	Species	Moraceae	Eukaryota	n.a.	twig	n.a.	PMID[21401118]
NPO19738	Morus nigra	Species	Moraceae	Eukaryota	twigs	Xinjiang Uygur Autonomous Region, China	2006-MAY	PMID[21401118]
NPO28834	Anabaena minutissima	Species	Nostocaceae	Bacteria	n.a.	n.a.	n.a.	PMID[21699148]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	fruiting bodies	n.a.	n.a.	PMID[21924611]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22014750]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	fruit body	n.a.	PMID[22044278]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	fruiting body	n.a.	n.a.	PMID[22047696]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	leaf	n.a.	PMID[22207282]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[23806866]
NPO22730	Indigofera spicata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23895019]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	root bark	University of Veterinary and Pharmaceutical Sciences Brno (UVPS Brno), Brno, Czech Republic	2011-APR	PMID[24901948]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	Konya, Turkey	2007-APR	PMID[24901948]
NPO19738	Morus nigra	Species	Moraceae	Eukaryota	root bark	Konya, Turkey	2007-APR	PMID[24901948]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	Roots	n.a.	n.a.	PMID[25322455]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	leaves	Chungbuk, Korea	n.a.	PMID[25935644]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[25981820]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26222905]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	root barks	purchased from the local herbal market, Chungbuk, Korea	2012-JUL	PMID[26227773]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	latex	n.a.	PMID[27294120]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	Root barks	n.a.	n.a.	PMID[3097265]
NPO26351	Agastache rugosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31747281]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32872604]
NPO19738	Morus nigra	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34663156]
NPO19738	Morus nigra	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35848720]
NPO473	Artemisia maritima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36060112]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36352904]
NPO19738	Morus nigra	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36829941]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36838852]
NPO19632	Terminalia ivorensis	Species	Combretaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36964494]
NPO26351	Agastache rugosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38791403]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39679248]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39680258]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[8064299]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8064299]
NPO30745	Chrysanthemum morifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8158164]
NPO30745	Chrysanthemum morifolium	Species	Asteraceae	Eukaryota	n.a.	inflorescence	n.a.	PMID[8158164]
NPO40537	Koelreuteria henryi	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8350096]
NPO26351	Agastache rugosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8594148]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	Twigs and leaves	Taichung, Taiwan	1993-Aug	PMID[9322359]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	fruit body	n.a.	PMID[9635497]
NPO28241	Agelas conifera	Species	Agelasidae	Eukaryota	n.a.	n.a.	n.a.	PMID[9784176]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO67	Fructus mori	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19738	Morus nigra	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16949	Aster oharai	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14125	Corydalis ochotensis	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11568	Dendroctonus ponderosae	Species	Curculionidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14880	Ephydatia syriaca	Species	Spongillidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17655	Heliotropium amplexicaule	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8527	Holboellia fargesi	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16511	Iberis amara	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10437	Periploca calophylla	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17245	Prumnopitys ferruginoides	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6958	Pseudaegle trifoliata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16735	Sophora tometosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18109	Thorecta marginalis	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16609	Ganoderma sinense	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8300	Apis mellifera ligustica	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO30745	Chrysanthemum morifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28199	Sargassum thunbergii	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3374	Pestalotiopsis guepinii	Species	Sporocadaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31003	Moschus sifanicus	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3806	Garcinia morella	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26351	Agastache rugosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7230	Artocarpus champeden	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22730	Indigofera spicata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29081	Plantago bellardi	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28241	Agelas conifera	Species	Agelasidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6326	Morus serrata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31031	Artocarpus integrifolia	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO473	Artemisia maritima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28498	Fusarium roseum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO463	Moschus berezovskii	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12246	Moschus chrysogaster	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2646	Moschus moschiferus	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	Resin, Exudate, Sap	n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	Rhizome	n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO19738	Morus nigra	Species	Moraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO67	Fructus mori	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO3806	Garcinia morella	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30745	Chrysanthemum morifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO473	Artemisia maritima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31003	Moschus sifanicus	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28498	Fusarium roseum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10437	Periploca calophylla	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6326	Morus serrata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31031	Artocarpus integrifolia	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16511	Iberis amara	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22978	Morus tinctoria	Species	Sulidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17655	Heliotropium amplexicaule	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14125	Corydalis ochotensis	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8300	Apis mellifera ligustica	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2646	Moschus moschiferus	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7230	Artocarpus champeden	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12246	Moschus chrysogaster	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3806	Garcinia morella	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4183	Radix cudraniae	Species	Lymnaeidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO67	Fructus mori	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO463	Moschus berezovskii	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO473	Artemisia maritima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16511	Iberis amara	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22978	Morus tinctoria	Species	Sulidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8964	Herba lagotidis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO17655	Heliotropium amplexicaule	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6326	Morus serrata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19905	Cortex mori radicis praeparata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO10437	Periploca calophylla	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28498	Fusarium roseum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14125	Corydalis ochotensis	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO30745	Chrysanthemum morifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3806	Garcinia morella	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO463	Moschus berezovskii	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26351	Agastache rugosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO31003	Moschus sifanicus	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2646	Moschus moschiferus	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO473	Artemisia maritima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16511	Iberis amara	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16609	Ganoderma sinense	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26351	Agastache rugosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11569	Hypsizygus ulmarius	Species	Lyophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18109	Thorecta marginalis	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26351	Agastache rugosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17245	Prumnopitys ferruginoides	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28815	Phycopsis terpnis	Species	Bubaridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3806	Garcinia morella	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2646	Moschus moschiferus	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10437	Periploca calophylla	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24162	Erysimum canescens	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11568	Dendroctonus ponderosae	Species	Curculionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28629	Hedeoma multiflora	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7230	Artocarpus champeden	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28498	Fusarium roseum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16609	Ganoderma sinense	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14125	Corydalis ochotensis	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17655	Heliotropium amplexicaule	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16735	Sophora tometosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28199	Sargassum thunbergii	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28241	Agelas conifera	Species	Agelasidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8527	Holboellia fargesi	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9860.2	Pinus brutia var. pityusa	Varieties	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22978	Morus tinctoria	Species	Sulidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3374	Pestalotiopsis guepinii	Species	Sporocadaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29081	Plantago bellardi	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6958	Pseudaegle trifoliata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO19632	Terminalia ivorensis	Species	Combretaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO473	Artemisia maritima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16949	Aster oharai	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO463	Moschus berezovskii	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14880	Ephydatia syriaca	Species	Spongillidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19738	Morus nigra	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16511	Iberis amara	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28834	Anabaena minutissima	Species	Nostocaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO28546	Entomophthora virulenta	Species	Entomophthoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22730	Indigofera spicata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6326	Morus serrata	Species	Moraceae	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
NPO10339	Fragaria x ananassa	Raw	n.a.	0.060000002	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO10339	Fragaria x ananassa	n.a.	Fruits	0.06	n.a.	n.a.	mg/100g of FW	Database [Phenol-Explorer]
NPO19632	Terminalia ivorensis	Organic solvents extraction	n.a.	25.1Â±5.3	n.a.	n.a.	ng/mg	PMID[36964494]
NPO19632	Terminalia ivorensis	Organic solvents extraction	n.a.	0.06	n.a.	n.a.	%	PMID[36964494]
NPO19632	Terminalia ivorensis	Aqueous extraction	n.a.	0.05	n.a.	n.a.	%	PMID[36964494]
NPO19632	Terminalia ivorensis	Aqueous extraction	n.a.	36.8Â±5.8	n.a.	n.a.	ng/mg	PMID[36964494]
NPO19632	Terminalia ivorensis	Petroleum ether extract	n.a.	47.2Â±11.2	n.a.	n.a.	ng/mg	PMID[36964494]
NPO19632	Terminalia ivorensis	Chloroform extract	n.a.	100.4Â±15.7	n.a.	n.a.	ng/mg	PMID[36964494]
NPO19632	Terminalia ivorensis	Chloroform extract	n.a.	208.5Â±34.2	n.a.	n.a.	ng/mg	PMID[36964494]
NPO19632	Terminalia ivorensis	Ethyl acetate extract	n.a.	82.0Â±20.5	n.a.	n.a.	ng/mg	PMID[36964494]
NPO19632	Terminalia ivorensis	Ethanol extract	n.a.	82.8Â±20.7	n.a.	n.a.	ng/mg	PMID[36964494]
NPO19632	Terminalia ivorensis	Ethyl acetate extract	n.a.	51.2Â±7.1	n.a.	n.a.	ng/mg	PMID[36964494]
NPO19632	Terminalia ivorensis	Chloroform extract	n.a.	98Â±19.5	n.a.	n.a.	ng/mg	PMID[36964494]
NPO19738	Morus nigra	n.a.	n.a.	0.9 Â± 0.1	n.a.	n.a.	mg/g	PMID[36829941]
NPO473	Artemisia maritima	n.a.	n.a.	38.546	n.a.	n.a.	Âµg/ml	PMID[36060112]

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
Ki	7
IC50	66
-Log IC50	1
Activity	13
Potency	105
EC50	8
Efficacy	1
Ratio	2
Inhibition	34
logIC50	1
Kd	2
MIC90	4
FC	1
Ratio IC50	2
pID50	1
GI50	52
ID50	2

Activity Type	# Activity
Individual protein	155
Cell line	57
Protein family	2
Protein-protein interaction	11
Protein complex	9
Single protein	8
Organism	19
Subcellular	1
Others	36
Unchecked	1
Non-molecular	3

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1315	Individual protein	Adenosine A1 receptor	Rattus norvegicus	Ki	=	13800.0	nM	PMID[8691424]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	Ki	=	34000.0	nM	PMID[8691424]
NPT12	Individual protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	76500.0	nM	PMID[7699704]
NPT12	Individual protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	31700.0	nM	PMID[7699704]
NPT1566	Individual protein	Glyoxalase I	Homo sapiens	Ki	=	30199.52	nM	PMID[3290487]
NPT1568	Individual protein	Trypsin I	Bos taurus	IC50	=	110800.0	nM	PMID[9406602]
NPT1332	Individual protein	Fatty acid synthase	Plasmodium falciparum	IC50	=	8000.0	nM	PMID[16722653]
NPT1333	Individual protein	Enoyl-acyl-carrier protein reductase	Plasmodium falciparum	IC50	=	5000.0	nM	PMID[16722653]
NPT1334	Individual protein	3-oxoacyl-acyl-carrier protein reductase	Plasmodium falciparum	IC50	=	2300.0	nM	PMID[16722653]
NPT1265	Individual protein	Serine/threonine-protein kinase PIM1	Homo sapiens	-Log IC50	=	-0.43	uM	PMID[17637507]
NPT1821	Individual protein	Sortase	Staphylococcus aureus	IC50	=	37390.0	nM	PMID[19269184]
NPT1044	Individual protein	DNA topoisomerase II alpha	Homo sapiens	Activity	<	50.0	%	PMID[7769390]
NPT1044	Individual protein	DNA topoisomerase II alpha	Homo sapiens	IC50	=	40.8	ug.mL-1	PMID[7769390]
NPT163	Individual protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT2741	Individual protein	Pyruvate kinase	Leishmania mexicana	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT1038	Individual protein	Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT1226	Individual protein	Caspase-7	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT248	Individual protein	Estrogen receptor beta	Homo sapiens	IC50	=	2927.18	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT151	Individual protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT277	Individual protein	Caspase-1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT149	Individual protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	Potency	=	10000.0	nM	PubChem BioAssay data set
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	21000.0	nM	PMID[21354800]
NPT1422	Individual protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	49000.0	nM	PMID[21354800]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	Potency	n.a.	103.2	nM	PubChem BioAssay data set
NPT1623	Individual protein	DNA polymerase III	Bacillus subtilis (strain 168)	Potency	n.a.	18887.6	nM	PubChem BioAssay data set
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	3162.3	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	4466.8	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	4228.4	nM	PubChem BioAssay data set
NPT1626	Individual protein	Protein E6	Human papillomavirus type 16	IC50	=	4000.0	nM	PMID[22300659]
NPT1627	Individual protein	G-protein coupled receptor 35	Homo sapiens	EC50	=	1330.0	nM	PMID[24900447]
NPT1627	Individual protein	G-protein coupled receptor 35	Homo sapiens	EC50	=	11200.0	nM	PMID[24900447]
NPT1627	Individual protein	G-protein coupled receptor 35	Homo sapiens	IC50	=	1600.0	nM	PMID[24900447]
NPT1627	Individual protein	G-protein coupled receptor 35	Homo sapiens	Efficacy	=	284.0	picometer	PMID[24900447]
NPT1627	Individual protein	G-protein coupled receptor 35	Homo sapiens	Ratio	=	9.8	n.a.	PMID[24900447]
NPT1594	Individual protein	Multidrug resistance-associated protein 1	Homo sapiens	Activity	=	546.0	%	PMID[12532374]
NPT1594	Individual protein	Multidrug resistance-associated protein 1	Homo sapiens	Activity	=	553.0	%	PMID[12532374]
NPT1633	Individual protein	Low molecular weight phosphotyrosine protein phosphatase	Bos taurus	IC50	=	10000.0	nM	PMID[21988196]
NPT1633	Individual protein	Low molecular weight phosphotyrosine protein phosphatase	Bos taurus	Inhibition	=	35.0	%	PMID[21988196]
NPT1449	Individual protein	Tyrosine-protein kinase SYK	Homo sapiens	EC50	>	300000.0	nM	PMID[22257213]
NPT1449	Individual protein	Tyrosine-protein kinase SYK	Homo sapiens	IC50	=	28000.0	nM	PMID[22257213]
NPT1380	Individual protein	Avian myoblastosis virus polyprotein II	Avian myeloblastosis virus	Inhibition	=	40.5	%	DOI[10.1007/s00044-011-9570-z]
NPT105	Individual protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT1098	Individual protein	Eyes absent homolog 2	Homo sapiens	Potency	n.a.	8493.6	nM	PubChem BioAssay data set
NPT1120	Individual protein	Pancreatic triacylglycerol lipase	Sus scrofa	IC50	>	100000.0	nM	PMID[26227773]
NPT1120	Individual protein	Pancreatic triacylglycerol lipase	Sus scrofa	Inhibition	=	26.3	%	PMID[26227773]
NPT1721	Individual protein	Death-associated protein kinase 1	Homo sapiens	IC50	=	1600.0	nM	PMID[26322379]
NPT1721	Individual protein	Death-associated protein kinase 1	Homo sapiens	IC50	=	11000.0	nM	PMID[26322379]
NPT2715	Individual protein	Receptor-type tyrosine-protein phosphatase S	Homo sapiens	Inhibition	=	84.9	%	PMID[26602279]
NPT2715	Individual protein	Receptor-type tyrosine-protein phosphatase S	Homo sapiens	IC50	=	4300.0	nM	PMID[26602279]
NPT1443	Individual protein	Pyruvate dehydrogenase kinase isoform 1	Homo sapiens	Inhibition	=	4.36	%	PMID[28049590]
NPT1663	Individual protein	Tyrosine-protein kinase YES	Homo sapiens	Ki	=	7900.0	nM	PMID[30769179]
NPT1385	Individual protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	87.0	%	PMID[32088124]
NPT1385	Individual protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	62.0	%	PMID[32088124]
NPT1385	Individual protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	40.0	%	PMID[32088124]
NPT1385	Individual protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	IC50	=	6020.0	nM	PMID[32088124]
NPT2266	Individual protein	Fructose-1,6-bisphosphatase	Homo sapiens	Inhibition	<	20.0	%	PMID[32364726]
NPT1670	Individual protein	DNA-3-methyladenine glycosylase	Homo sapiens	IC50	=	2600.0	nM	PMID[32327352]
NPT1510	Individual protein	Alpha-ketoglutarate-dependent dioxygenase FTO	Homo sapiens	IC50	=	2580.0	nM	PMID[34792334]
NPT5234	Individual protein	Solute carrier family 22 member 12	Homo sapiens	IC50	=	2000.0	nM	PMID[17325024]
NPT5234	Individual protein	Solute carrier family 22 member 12	Homo sapiens	Ki	=	5740.0	nM	PMID[17325024]
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	199.5	nM	PubChem BioAssay data set
NPT58	Individual protein	Bloom syndrome protein	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	14125.4	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	2377.8	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT9	Individual protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	7943.3	nM	PubChem BioAssay data set
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	78.5	%	PMID[22541068]
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	45.37	%	PMID[23571415]
NPT21775	Single protein	60 kDa chaperonin	Escherichia coli (strain K12)	IC50	>	250000.0	nM	PMID[30852084]
NPT5234	Individual protein	Solute carrier family 22 member 12	Homo sapiens	Ki	=	2000.0	nM	PMID[37625387]
NPT4256	Individual protein	Islet amyloid polypeptide	Homo sapiens	IC50	=	7800.0	nM	PMID[33600175]
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	Activity	=	50.0	%	PMID[18457386]
NPT831	Individual protein	Serine/threonine-protein kinase PLK1	Homo sapiens	IC50	=	12600.0	nM	PMID[18762425]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT57	Individual protein	Induced myeloid leukemia cell differentiation protein Mcl-1	Homo sapiens	IC50	=	2988.26	nM	PubChem BioAssay data set
NPT95	Individual protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	20.0	nM	PubChem BioAssay data set
NPT96	Individual protein	Thrombopoietin	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT800	Individual protein	M-phase phosphoprotein 8	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT800	Individual protein	M-phase phosphoprotein 8	Homo sapiens	Potency	n.a.	21192.3	nM	PubChem BioAssay data set
NPT740	Individual protein	Beta-secretase 1	Homo sapiens	IC50	=	12300.0	nM	PMID[21511472]
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	7079.5	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	29934.9	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	79432.8	nM	PubChem BioAssay data set
NPT698	Individual protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	29934.9	nM	PubChem BioAssay data set
NPT98	Individual protein	HERG	Homo sapiens	Potency	n.a.	3162.3	nM	PubChem BioAssay data set
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	85.2	%	PMID[22541068]
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	-3.98	%	PMID[23062825]
NPT740	Individual protein	Beta-secretase 1	Homo sapiens	IC50	=	21700.0	nM	DOI[10.1007/s00044-012-0353-y]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	24.17	%	PMID[23571415]
NPT1609	Protein complex	Casein kinase II	Homo sapiens	IC50	=	10000.0	nM	PMID[26322379]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	9.068	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	2.84	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	92.49	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT5790	Individual protein	RNA demethylase ALKBH5	Homo sapiens	IC50	=	7130.0	nM	PMID[34792334]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	86.62	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	IC50	=	1610.0	nM	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT2554	Protein family	Adenosine A2 receptor	Rattus norvegicus	Ki	=	17300.0	nM	PMID[8691424]
NPT967	Individual protein	Xanthine dehydrogenase	Homo sapiens	IC50	=	10100.0	nM	PMID[9461655]
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT794	Individual protein	Endonuclease 4	Escherichia coli K-12	Potency	=	3548.1	nM	PubChem BioAssay data set
NPT792	Individual protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	112.2	nM	PubChem BioAssay data set
NPT60	Individual protein	Lysosomal alpha-glucosidase	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT59	Individual protein	DNA polymerase beta	Homo sapiens	Potency	=	562.3	nM	PubChem BioAssay data set
NPT59	Individual protein	DNA polymerase beta	Homo sapiens	Potency	=	4466.8	nM	PubChem BioAssay data set
NPT534	Individual protein	Phosphoglycerate kinase, glycosomal	Trypanosoma brucei brucei	Potency	n.a.	23934.1	nM	PubChem BioAssay data set
NPT63	Individual protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT755	Individual protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	3793.3	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	3981.1	nM	PubChem BioAssay data set
NPT622	Individual protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Inhibition	=	71.3	%	PMID[22541068]
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	18.1	%	PMID[23062825]
NPT526	Individual protein	Alpha-glucosidase MAL62	Saccharomyces cerevisiae	logIC50	=	1.602	n.a.	DOI[10.1007/s00044-011-9938-0]
NPT518	Protein complex	Tubulin	Homo sapiens	Kd	=	199526.23	nM	PMID[23961916]
NPT518	Protein complex	Tubulin	Homo sapiens	Kd	>	100000.0	nM	PMID[23961916]
NPT22879	Single protein	DNA ligase 1	Homo sapiens	IC50	=	68.0	ug.mL-1	PMID[31499361]
NPT21765	Single protein	Sortase A	Streptococcus mutans	IC50	=	27200.0	nM	PMID[31391878]
NPT21773	Single protein	Thiosulfate sulfurtransferase	Homo sapiens	IC50	=	57000.0	nM	PMID[30852084]
NPT21765	Single protein	Sortase A	Streptococcus mutans	IC50	=	27200.0	nM	PMID[34516107]
NPT967	Individual protein	Xanthine dehydrogenase	Homo sapiens	IC50	=	25000.0	nM	PMID[37625387]
NPT29184	Single protein	Sortase A	Staphylococcus aureus	IC50	=	37390.0	nM	PMID[34516107]
NPT30107	Single protein	Amyloid-beta A4 protein	Homo sapiens	IC50	=	7400.0	nM	PMID[29763806]
NPT5233	Individual protein	Solute carrier family 22 member 12	Rattus norvegicus	IC50	=	18000.0	nM	PMID[17325024]
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	7079.5	nM	PubChem BioAssay data set
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT45	Individual protein	Ubiquitin carboxyl-terminal hydrolase 2	Homo sapiens	Potency	=	18492.7	nM	PubChem BioAssay data set
NPT443	Individual protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT62	Individual protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	23934.1	nM	PubChem BioAssay data set
NPT5	Individual protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT62	Individual protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	6012.0	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	14125.4	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	3981.1	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	4466.8	nM	PubChem BioAssay data set
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	5011.9	nM	PubChem BioAssay data set
NPT78	Individual protein	Beta amyloid A4 protein	Homo sapiens	IC50	=	30300.0	nM	PMID[26719209]
NPT706	Individual protein	Monocarboxylate transporter 1	Rattus norvegicus	Inhibition	=	100.0	%	PMID[32388280]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1460	Cell line	L929	Mus musculus	EC50	=	120000.0	nM	PMID[9287415]
NPT1460	Cell line	L929	Mus musculus	EC50	=	115000.0	nM	PMID[9287415]
NPT759	Cell line	H9	Homo sapiens	IC50	>	331000.0	nM	PMID[8158164]
NPT71	Cell line	HEK293	Homo sapiens	Potency	n.a.	3.1	nM	PubChem BioAssay data set
NPT71	Cell line	HEK293	Homo sapiens	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT367	Cell line	MDA-N	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT90	Cell line	DU-145	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	33419.5	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	10000.0	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	86099.38	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	30269.13	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT306	Cell line	PC-3	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT83	Cell line	MCF7	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT396	Cell line	T47D	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT402	Cell line	Hs-578T	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT139	Cell line	HT-29	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC90	=	120.0	ug.mL-1	PMID[10987443]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	110400.0	nM	PMID[16722653]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	16100.0	nM	PMID[16722653]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	<	30.0	%	PMID[3069957]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	<	20.0	%	PMID[3069957]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	0.0	%	PMID[3069957]
NPT1084	Subcellular	Liver microsomes	Rattus norvegicus	IC50	=	23000000.0	nM	PMID[18403057]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	pID50	=	6.155	n.a.	PMID[20696502]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-4.08	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT22915	Protein family	Casein kinase 2	Homo sapiens	IC50	=	10000.0	nM	PMID[30733087]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.19	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	DOI[10.6019/CHEMBL4651402]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	DOI[10.6019/CHEMBL4651402]
NPT28438	Unchecked	Unchecked	n.a.	EC50	=	1000.0	nM	PMID[33600175]
NPT25062	Protein complex	Casein kinase 2	Rattus norvegicus	IC50	=	10000.0	nM	PMID[36745746]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	9100.0	nM	PMID[9461655]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	2.55	MU	PMID[19944611]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	81.5	%	PMID[20692831]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	=	18356.4	nM	PubChem BioAssay data set
NPT19	Organism	Escherichia coli	Escherichia coli	MIC90	=	1380.0	ug.mL-1	PMID[10987443]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	120.0	ug.mL-1	PMID[10987443]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC90	=	120.0	ug.mL-1	PMID[10987443]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<	100000.0	nM	PMID[17189684]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	>	331000.0	nM	PMID[8158164]
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	Inhibition	=	31.09	%	PMID[22445328]
NPT1	Others	Radical scavenging activity	n.a.	Inhibition	=	96.5	%	DOI[10.1007/s00044-007-9060-5]
NPT21774	Protein complex	HSP60/HSP10	Homo sapiens	IC50	=	11000.0	nM	PMID[30852084]
NPT2555	Others	Adenosine receptors; A1 & A3	Rattus norvegicus	Ratio	=	0.1	n.a.	PMID[8691424]
NPT2	Others	Unspecified	n.a.	Activity	=	18.0	%	PMID[2959755]
NPT2	Others	Unspecified	n.a.	Activity	=	31.5	%	PMID[2959755]
NPT2	Others	Unspecified	n.a.	Activity	=	13.3	%	PMID[2959755]
NPT2	Others	Unspecified	n.a.	IC50	=	430.0	nM	PMID[2959755]
NPT2	Others	Unspecified	n.a.	IC50	=	730.0	nM	PMID[2959755]
NPT2	Others	Unspecified	n.a.	IC50	=	120.0	nM	PMID[2959755]
NPT35	Others	n.a.	n.a.	Activity	=	0.83	mmol/L	PMID[18403057]
NPT2	Others	Unspecified	n.a.	FC	=	10.0	n.a.	PMID[1378087]
NPT2	Others	Unspecified	n.a.	Activity	=	0.0	n.a.	PMID[8882428]
NPT2	Others	Unspecified	n.a.	IC50	=	110800.0	nM	PMID[7673925]
NPT2	Others	Unspecified	n.a.	IC50	=	50.0	ug.mL-1	PMID[8350096]
NPT2	Others	Unspecified	n.a.	IC50	=	42.1	ug.mL-1	PMID[7769390]
NPT35	Others	n.a.	n.a.	Activity	=	165.3	mg/L	PMID[19944611]
NPT35	Others	n.a.	n.a.	Activity	=	2.68	MU	PMID[19944611]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	20.0	n.a.	PMID[19931462]
NPT2	Others	Unspecified	n.a.	Inhibition	=	94.0	%	PMID[19931462]
NPT2	Others	Unspecified	n.a.	IC50	=	670.0	nM	PMID[19931462]
NPT2	Others	Unspecified	n.a.	IC50	=	240.0	nM	PMID[19931462]
NPT2	Others	Unspecified	n.a.	IC50	=	49500.0	nM	PMID[19931462]
NPT2	Others	Unspecified	n.a.	Inhibition	=	99.0	%	PMID[19931462]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	10.0	n.a.	PMID[19931462]
NPT2	Others	Unspecified	n.a.	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3662.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	49.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	26000.0	nM	PMID[21726077]
NPT2	Others	Unspecified	n.a.	IC50	=	2300.0	nM	PMID[21726077]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	16946.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	IC50	=	5200.0	nM	PMID[30852084]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	IC50	=	8500.0	nM	PMID[30852084]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	Inhibition	=	98.0	%	PMID[30852084]
NPT21772	Protein complex	GroEL/GroES	Escherichia coli	Inhibition	=	97.0	%	PMID[30852084]
NPT2	Others	Unspecified	n.a.	ID50	=	1.03	uM	PMID[1378087]
NPT2	Others	Unspecified	n.a.	ID50	=	1.01	uM	PMID[1378087]

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 NPC216361 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	38026
0.1-0.2	9795
0.2-0.3	1403
0.3-0.4	514
0.4-0.5	90
0.5-0.6	18
0.6-0.7	7
0.7-0.8	0
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8085	Intermediate Similarity	NPC256042
0.7447	Intermediate Similarity	NPC116775
0.6939	Remote Similarity	NPC20791
0.6939	Remote Similarity	NPC601197
0.68	Remote Similarity	NPC179271
0.68	Remote Similarity	NPC274121
0.6735	Remote Similarity	NPC187432
0.6275	Remote Similarity	NPC169749
0.6	Remote Similarity	NPC241838
0.5862	Remote Similarity	NPC125062
0.5818	Remote Similarity	NPC219330
0.5789	Remote Similarity	NPC54394
0.5789	Remote Similarity	NPC159103
0.5714	Remote Similarity	NPC50403
0.5714	Remote Similarity	NPC28274
0.5574	Remote Similarity	NPC190046
0.5472	Remote Similarity	NPC50898
0.5455	Remote Similarity	NPC213216
0.5424	Remote Similarity	NPC609179
0.5397	Remote Similarity	NPC200694
0.5333	Remote Similarity	NPC133953
0.5179	Remote Similarity	NPC87545
0.5091	Remote Similarity	NPC195351
0.5091	Remote Similarity	NPC225731
0.5088	Remote Similarity	NPC473042
0.5088	Remote Similarity	NPC610974
0.5068	Remote Similarity	NPC307938

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC216361 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7705
0.1-0.2	1413
0.2-0.3	25
0.3-0.4	4
0.4-0.5	1
0.5-0.6	0
0.6-0.7	1
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
0.6939	Remote Similarity	NPD1512	Phase 3

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