NPASS Compound

Structure

CID216361 OpenBabel06191716002D 22 24 0 0 0 0 0 0 0 0999 V2000 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	302.04
Volume:	282.767
LogP:	2.079
LogD:	1.942
LogS:	-3.497
# Rotatable Bonds:	1
TPSA:	131.36
# H-Bond Aceptor:	7
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	7

MedChem Properties

QED Drug-Likeness Score:	0.464
Synthetic Accessibility Score:	2.613
Fsp3:	0.0
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	1
Golden Triangle Rule:	Accepted
Chelating Alert:	1
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.182
MDCK Permeability:	7.003451173659414e-06
Pgp-inhibitor:	0.005
Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.012
20% Bioavailability (F20%):	0.939
30% Bioavailability (F30%):	0.998

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.011
Plasma Protein Binding (PPB):	96.2477035522461%
Volume Distribution (VD):	0.551
Pgp-substrate:	6.231308937072754%

ADMET: Metabolism

CYP1A2-inhibitor:	0.953
CYP1A2-substrate:	0.116
CYP2C19-inhibitor:	0.087
CYP2C19-substrate:	0.041
CYP2C9-inhibitor:	0.636
CYP2C9-substrate:	0.826
CYP2D6-inhibitor:	0.587
CYP2D6-substrate:	0.242
CYP3A4-inhibitor:	0.618
CYP3A4-substrate:	0.051

ADMET: Excretion

Clearance (CL):	7.912
Half-life (T1/2):	0.931

ADMET: Toxicity

hERG Blockers:	0.157
Human Hepatotoxicity (H-HT):	0.067
Drug-inuced Liver Injury (DILI):	0.979
AMES Toxicity:	0.616
Rat Oral Acute Toxicity:	0.053
Maximum Recommended Daily Dose:	0.386
Skin Sensitization:	0.87
Carcinogencity:	0.035
Eye Corrosion:	0.009
Eye Irritation:	0.931
Respiratory Toxicity:	0.057

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC216361

Natural Product ID:	NPC216361
*Common Name:**	Morin
IUPAC Name:	2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
Synonyms:	NSC-19801
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
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

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
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.	n.a.	n.a.	PMID[15787460]
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[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]
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]
NPO30804	Cudrania tricuspidata	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[21319773]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	root	n.a.	PMID[21319773]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	bark	n.a.	PMID[21319773]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	leaf	n.a.	PMID[21319773]
NPO28834	Anabaena minutissima	Species	0stocaceae	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]
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[8064299]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	rhizome	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]
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]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO17655	Heliotropium amplexicaule	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31031	Artocarpus integrifolia	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5049	Garcinia multiflora	Species	Clusiaceae	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]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14125	Corydalis ochotensis	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31003	Moschus sifanicus	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10437	Periploca calophylla	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28498	Fusarium roseum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6326	Morus serrata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30745	Chrysanthemum morifolium	Species	Asteraceae	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]
NPO22978	Morus tinctoria	Species	Sulidae	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]
NPO10437	Periploca calophylla	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4183	Radix cudraniae	Species	Lymnaeidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO463	Moschus berezovskii	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2646	Moschus moschiferus	Species	Moschidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22978	Morus tinctoria	Species	Sulidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8300	Apis mellifera ligustica	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16511	Iberis amara	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20553	Zingiber officinale	Species	Zingiberaceae	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]
NPO67	Fructus mori	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5049	Garcinia multiflora	Species	Clusiaceae	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]
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]
NPO28498	Fusarium roseum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17655	Heliotropium amplexicaule	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14125	Corydalis ochotensis	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6326	Morus serrata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3806	Garcinia morella	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO30745	Chrysanthemum morifolium	Species	Asteraceae	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]
NPO2646	Moschus moschiferus	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]
NPO30804	Cudrania tricuspidata	Species	Moraceae	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]
NPO3806	Garcinia morella	Species	Clusiaceae	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]
NPO5049	Garcinia multiflora	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
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]
NPO16511	Iberis amara	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
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]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26351	Agastache rugosa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25269	Ganoderma lucidum	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16735	Sophora tometosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17245	Prumnopitys ferruginoides	Species	Podocarpaceae	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	0stocaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO28498	Fusarium roseum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2646	Moschus moschiferus	Species	Moschidae	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]
NPO16949	Aster oharai	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10437	Periploca calophylla	Species	Apocynaceae	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]
NPO28546	Entomophthora virulenta	Species	Entomophthoraceae	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]
NPO28199	Sargassum thunbergii	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28815	Phycopsis terpnis	Species	Bubaridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16609	Ganoderma sinense	Species	Ganodermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3374	Pestalotiopsis guepinii	Species	Sporocadaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3806	Garcinia morella	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29081	Plantago bellardi	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24162	Erysimum canescens	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6326	Morus serrata	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22730	Indigofera spicata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11568	Dendroctonus ponderosae	Species	Curculionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10339	Fragaria x ananassa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
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]
NPO28629	Hedeoma multiflora	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28265	Morus alba	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14125	Corydalis ochotensis	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18109	Thorecta marginalis	Species	Thorectidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28241	Agelas conifera	Species	Agelasidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17655	Heliotropium amplexicaule	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7230	Artocarpus champeden	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8527	Holboellia fargesi	Species	Lardizabalaceae	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	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference
NPO10339	NPC216361	Raw	n.a.	0.060000002	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO10339	NPC216361	n.a.	Fruits	0.06	n.a.	n.a.	mg/100g of FW	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
EC50	7
GI50	52
IC50	63
Kd	2
Ki	7
Others	62
Potency	109

Activity Type	# Activity
Cell Line	57
Individual Protein	147
NON-MOLECULAR	7
Organism	19
Others	45
Protein Complex	13
Protein Family	5
Protein-Protein Interaction	11
SINGLE PROTEIN	5
Subcellular	1

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[485857]
NPT218	Individual Protein	Adenosine A3 receptor	Homo sapiens	Ki	=	34000.0	nM	PMID[485857]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	76500.0	nM	PMID[485858]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	31700.0	nM	PMID[485858]
NPT1566	Individual Protein	Glyoxalase I	Homo sapiens	Ki	=	30199.52	nM	PMID[485859]
NPT1568	Individual Protein	Trypsin I	Bos taurus	IC50	=	110800.0	nM	PMID[485860]
NPT1332	Individual Protein	Fatty acid synthase	Plasmodium falciparum	IC50	=	8000.0	nM	PMID[485861]
NPT1333	Individual Protein	Enoyl-acyl-carrier protein reductase	Plasmodium falciparum	IC50	=	5000.0	nM	PMID[485861]
NPT1334	Individual Protein	3-oxoacyl-acyl-carrier protein reductase	Plasmodium falciparum	IC50	=	2300.0	nM	PMID[485861]
NPT1265	Individual Protein	Serine/threonine-protein kinase PIM1	Homo sapiens	-Log IC50	=	-0.43	uM	PMID[485863]
NPT5233	Individual Protein	Solute carrier family 22 member 12	Rattus norvegicus	IC50	=	18000.0	nM	PMID[485864]
NPT5234	Individual Protein	Solute carrier family 22 member 12	Homo sapiens	IC50	=	2000.0	nM	PMID[485864]
NPT5234	Individual Protein	Solute carrier family 22 member 12	Homo sapiens	Ki	=	5740.0	nM	PMID[485864]
NPT1821	Individual Protein	Sortase	Staphylococcus aureus	IC50	=	37390.0	nM	PMID[485867]
NPT1460	Cell Line	L929	Mus musculus	EC50	=	120000.0	nM	PMID[485870]
NPT1460	Cell Line	L929	Mus musculus	EC50	=	115000.0	nM	PMID[485870]
NPT612	Individual Protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	Activity	=	50.0	%	PMID[485874]
NPT1044	Individual Protein	DNA topoisomerase II alpha	Homo sapiens	Activity	<	50.0	%	PMID[485875]
NPT759	Cell Line	H9	Homo sapiens	IC50	>	331000.0	nM	PMID[485877]
NPT1044	Individual Protein	DNA topoisomerase II alpha	Homo sapiens	IC50	=	40.8	ug.mL-1	PMID[485875]
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	=	10000.0	nM	PMID[485888]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	7079.5	nM	PMID[485887]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	15848.9	nM	PMID[485885]
NPT2741	Individual Protein	Pyruvate kinase	Leishmania mexicana	Potency	=	19952.6	nM	PMID[485888]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	28183.8	nM	PMID[485888]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	39810.7	nM	PMID[485886]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	35481.3	nM	PMID[485885]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	12589.3	nM	PMID[485888]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	25118.9	nM	PMID[485887]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	28183.8	nM	PMID[485888]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	39810.7	nM	PMID[485886]
NPT1038	Individual Protein	Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	35481.3	nM	PMID[485889]
NPT1226	Individual Protein	Caspase-7	Homo sapiens	Potency	=	15848.9	nM	PMID[485888]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	199.5	nM	PMID[485887]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	11220.2	nM	PMID[485885]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	28183.8	nM	PMID[485887]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	15848.9	nM	PMID[485886]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	14125.4	nM	PMID[485888]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	15848.9	nM	PMID[485887]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	12589.3	nM	PMID[485885]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	12589.3	nM	PMID[485888]
NPT248	Individual Protein	Estrogen receptor beta	Homo sapiens	IC50	=	2927.18	nM	PMID[485888]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	112.2	nM	PMID[485886]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	=	5011.9	nM	PMID[485885]
NPT57	Individual Protein	Induced myeloid leukemia cell differentiation protein Mcl-1	Homo sapiens	IC50	=	2988.26	nM	PMID[485888]
NPT58	Individual Protein	Bloom syndrome protein	Homo sapiens	Potency	=	19952.6	nM	PMID[485885]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	31622.8	nM	PMID[485885]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	35481.3	nM	PMID[485887]
NPT277	Individual Protein	Caspase-1	Homo sapiens	Potency	=	39810.7	nM	PMID[485888]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	12589.3	nM	PMID[485891]
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	3981.1	nM	PMID[485888]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	10000.0	nM	PMID[485888]
NPT60	Individual Protein	Lysosomal alpha-glucosidase	Homo sapiens	Potency	=	3162.3	nM	PMID[485888]
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	Potency	=	562.3	nM	PMID[485885]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	31622.8	nM	PMID[485888]
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	Potency	=	4466.8	nM	PMID[485888]
NPT45	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 2	Homo sapiens	Potency	=	18492.7	nM	PMID[485890]
NPT212	Individual Protein	Cytochrome P450 2C9	Homo sapiens	Potency	=	10000.0	nM	PMID[485891]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	21000.0	nM	PMID[485892]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	49000.0	nM	PMID[485892]
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[485890]
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	23934.1	nM	PMID[485888]
NPT242	Individual Protein	Dopamine D1 receptor	Homo sapiens	Potency	n.a.	103.2	nM	PMID[485890]
NPT1623	Individual Protein	DNA polymerase III	Bacillus subtilis (strain 168)	Potency	n.a.	18887.6	nM	PMID[485890]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[485890]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[485888]
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	6012.0	nM	PMID[485890]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[485890]
NPT534	Individual Protein	Phosphoglycerate kinase, glycosomal	Trypanosoma brucei brucei	Potency	n.a.	23934.1	nM	PMID[485890]
NPT63	Individual Protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[485888]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	3162.3	nM	PMID[485895]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	4466.8	nM	PMID[485896]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[485894]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	4228.4	nM	PMID[485890]
NPT71	Cell Line	HEK293	Homo sapiens	Potency	n.a.	3.1	nM	PMID[485890]
NPT71	Cell Line	HEK293	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[485885]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[485890]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	33419.5	nM	PMID[485897]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	10000.0	nM	PMID[485897]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	86099.38	nM	PMID[485897]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	30269.13	nM	PMID[485897]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT396	Cell Line	T47D	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[485897]
NPT1626	Individual Protein	Protein E6	Human papillomavirus type 16	IC50	=	4000.0	nM	PMID[485898]
NPT1627	Individual Protein	G-protein coupled receptor 35	Homo sapiens	EC50	=	1330.0	nM	PMID[485900]
NPT1627	Individual Protein	G-protein coupled receptor 35	Homo sapiens	EC50	=	11200.0	nM	PMID[485900]
NPT1627	Individual Protein	G-protein coupled receptor 35	Homo sapiens	IC50	=	1600.0	nM	PMID[485900]
NPT1627	Individual Protein	G-protein coupled receptor 35	Homo sapiens	Efficacy	=	284.0	picometer	PMID[485900]
NPT1627	Individual Protein	G-protein coupled receptor 35	Homo sapiens	Ratio	=	9.8	n.a.	PMID[485900]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	Activity	=	546.0	%	PMID[485902]
NPT1594	Individual Protein	Multidrug resistance-associated protein 1	Homo sapiens	Activity	=	553.0	%	PMID[485902]
NPT1633	Individual Protein	Low molecular weight phosphotyrosine protein phosphatase	Bos taurus	IC50	=	10000.0	nM	PMID[485903]
NPT1633	Individual Protein	Low molecular weight phosphotyrosine protein phosphatase	Bos taurus	Inhibition	=	35.0	%	PMID[485903]
NPT622	Individual Protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Inhibition	=	71.3	%	PMID[485905]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	18.1	%	PMID[485906]
NPT1449	Individual Protein	Tyrosine-protein kinase SYK	Homo sapiens	EC50	>	300000.0	nM	PMID[485907]
NPT1449	Individual Protein	Tyrosine-protein kinase SYK	Homo sapiens	IC50	=	28000.0	nM	PMID[485907]
NPT526	Individual Protein	Alpha-glucosidase MAL62	Saccharomyces cerevisiae	logIC50	=	1.602	n.a.	PMID[485908]
NPT1380	Individual Protein	Avian myoblastosis virus polyprotein II	Avian myeloblastosis virus	Inhibition	=	40.5	%	PMID[485909]
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[485888]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[485888]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	3981.1	nM	PMID[485887]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	4466.8	nM	PMID[485885]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	5011.9	nM	PMID[485886]
NPT1098	Individual Protein	Eyes absent homolog 2	Homo sapiens	Potency	n.a.	8493.6	nM	PMID[485894]
NPT1120	Individual Protein	Pancreatic triacylglycerol lipase	Sus scrofa	IC50	>	100000.0	nM	PMID[485914]
NPT1120	Individual Protein	Pancreatic triacylglycerol lipase	Sus scrofa	Inhibition	=	26.3	%	PMID[485914]
NPT1721	Individual Protein	Death-associated protein kinase 1	Homo sapiens	IC50	=	1600.0	nM	PMID[485915]
NPT1721	Individual Protein	Death-associated protein kinase 1	Homo sapiens	IC50	=	11000.0	nM	PMID[485915]
NPT2715	Individual Protein	Receptor-type tyrosine-protein phosphatase S	Homo sapiens	Inhibition	=	84.9	%	PMID[485917]
NPT2715	Individual Protein	Receptor-type tyrosine-protein phosphatase S	Homo sapiens	IC50	=	4300.0	nM	PMID[485917]
NPT1443	Individual Protein	Pyruvate dehydrogenase kinase isoform 1	Homo sapiens	Inhibition	=	4.36	%	PMID[485919]
NPT1821	Individual Protein	Sortase	Staphylococcus aureus	IC50	=	19000.0	nM	PMID[485926]
NPT1821	Individual Protein	Sortase	Staphylococcus aureus	IC50	=	37390.0	nM	PMID[485926]
NPT1663	Individual Protein	Tyrosine-protein kinase YES	Homo sapiens	Ki	=	7900.0	nM	PMID[485930]
NPT1385	Individual Protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	87.0	%	PMID[485931]
NPT1385	Individual Protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	62.0	%	PMID[485931]
NPT1385	Individual Protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	40.0	%	PMID[485931]
NPT1385	Individual Protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	IC50	=	6020.0	nM	PMID[485931]
NPT2266	Individual Protein	Fructose-1,6-bisphosphatase	Homo sapiens	Inhibition	<	20.0	%	PMID[485932]
NPT1670	Individual Protein	DNA-3-methyladenine glycosylase	Homo sapiens	IC50	=	2600.0	nM	PMID[485936]
NPT172	Organism	Proteus mirabilis	Proteus mirabilis	MIC90	=	120.0	ug.mL-1	PMID[485856]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC90	=	1380.0	ug.mL-1	PMID[485856]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC90	=	120.0	ug.mL-1	PMID[485856]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC90	=	120.0	ug.mL-1	PMID[485856]
NPT2554	Protein Family	Adenosine A2 receptor	Rattus norvegicus	Ki	=	17300.0	nM	PMID[485857]
NPT2555	Others	Adenosine receptors; A1 & A3	Rattus norvegicus	Ratio	=	0.1	n.a.	PMID[485857]
NPT27	Others	Unspecified		Ki	=	30900.0	nM	PMID[485860]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	110400.0	nM	PMID[485861]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	16100.0	nM	PMID[485861]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<	100000.0	nM	PMID[485862]
NPT2	Others	Unspecified		Activity	=	18.0	%	PMID[485865]
NPT2	Others	Unspecified		Activity	=	31.5	%	PMID[485865]
NPT2	Others	Unspecified		Activity	=	13.3	%	PMID[485865]
NPT2	Others	Unspecified		IC50	=	430.0	nM	PMID[485865]
NPT2	Others	Unspecified		IC50	=	730.0	nM	PMID[485865]
NPT2	Others	Unspecified		IC50	=	120.0	nM	PMID[485865]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	<	30.0	%	PMID[485866]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	<	20.0	%	PMID[485866]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	0.0	%	PMID[485866]
NPT35	Others	n.a.		Activity	=	0.83	mmol/L	PMID[485868]
NPT1084	Subcellular	Liver microsomes	Rattus norvegicus	IC50	=	23000000.0	nM	PMID[485868]
NPT2	Others	Unspecified		ID50	=	1.03	uM	PMID[485869]
NPT2	Others	Unspecified		ID50	=	1.01	uM	PMID[485869]
NPT2	Others	Unspecified		FC	=	10.0	n.a.	PMID[485869]
NPT967	Individual Protein	Xanthine dehydrogenase	Homo sapiens	IC50	=	10100.0	nM	PMID[485872]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	9100.0	nM	PMID[485872]
NPT2	Others	Unspecified		Activity	=	0.0	n.a.	PMID[485873]
NPT2	Others	Unspecified		IC50	=	110800.0	nM	PMID[485876]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	>	331000.0	nM	PMID[485877]
NPT2	Others	Unspecified		IC50	=	50.0	ug.mL-1	PMID[485878]
NPT2	Others	Unspecified		IC50	=	42.1	ug.mL-1	PMID[485875]
NPT831	Individual Protein	Serine/threonine-protein kinase PLK1	Homo sapiens	IC50	=	12600.0	nM	PMID[485879]
NPT35	Others	n.a.		Activity	=	165.3	mg/L	PMID[485880]
NPT35	Others	n.a.		Activity	=	2.68	MU	PMID[485880]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	2.55	MU	PMID[485880]
NPT35	Others	n.a.		Activity	=	2.75	MU	PMID[485880]
NPT2	Others	Unspecified		Ratio IC50	=	20.0	n.a.	PMID[485881]
NPT2	Others	Unspecified		Inhibition	=	94.0	%	PMID[485881]
NPT2	Others	Unspecified		IC50	=	670.0	nM	PMID[485881]
NPT2	Others	Unspecified		IC50	=	240.0	nM	PMID[485881]
NPT2	Others	Unspecified		IC50	=	49500.0	nM	PMID[485881]
NPT2	Others	Unspecified		Inhibition	=	99.0	%	PMID[485881]
NPT2	Others	Unspecified		Ratio IC50	=	10.0	n.a.	PMID[485881]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	81.5	%	PMID[485882]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	pID50	=	6.155	n.a.	PMID[485883]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	28183.8	nM	PMID[485885]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	22387.2	nM	PMID[485886]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	35481.3	nM	PMID[485887]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	22387.2	nM	PMID[485888]
NPT2	Others	Unspecified		Potency	=	28183.8	nM	PMID[485885]
NPT2	Others	Unspecified		Potency	=	39810.7	nM	PMID[485888]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	=	18356.4	nM	PMID[485890]
NPT2	Others	Unspecified		Potency	=	12589.3	nM	PMID[485885]
NPT794	Individual Protein	Endonuclease 4	Escherichia coli K-12	Potency	=	3548.1	nM	PMID[485885]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	19952.6	nM	PMID[485886]
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	15848.9	nM	PMID[485888]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	11220.2	nM	PMID[485887]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	15848.9	nM	PMID[485885]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	15848.9	nM	PMID[485886]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	19952.6	nM	PMID[485888]
NPT95	Individual Protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Potency	=	20.0	nM	PMID[485888]
NPT96	Individual Protein	Thrombopoietin	Homo sapiens	Potency	=	3162.3	nM	PMID[485888]
NPT800	Individual Protein	M-phase phosphoprotein 8	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[485889]
NPT800	Individual Protein	M-phase phosphoprotein 8	Homo sapiens	Potency	n.a.	21192.3	nM	PMID[485890]
NPT2	Others	Unspecified		Potency	n.a.	3662.6	nM	PMID[485888]
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	3793.3	nM	PMID[485890]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[485887]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	28183.8	nM	PMID[485888]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[485886]
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	2377.8	nM	PMID[485890]
NPT740	Individual Protein	Beta-secretase 1	Homo sapiens	IC50	=	12300.0	nM	PMID[485893]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	7079.5	nM	PMID[485894]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	29934.9	nM	PMID[485890]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	79432.8	nM	PMID[485889]
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	28183.8	nM	PMID[485894]
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	29934.9	nM	PMID[485890]
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[485894]
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	3981.1	nM	PMID[485885]
NPT9	Individual Protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	7943.3	nM	PMID[485885]
NPT98	Individual Protein	HERG	Homo sapiens	Potency	n.a.	3162.3	nM	PMID[485885]
NPT2	Others	Unspecified		Potency	n.a.	49.9	nM	PMID[485890]
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	Inhibition	=	31.09	%	PMID[485899]
NPT27	Others	Unspecified		CC50	>	50000.0	nM	PMID[485899]
NPT2	Others	Unspecified		IC50	=	26000.0	nM	PMID[485904]
NPT2	Others	Unspecified		IC50	=	2300.0	nM	PMID[485904]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	78.5	%	PMID[485905]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	85.2	%	PMID[485905]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	-3.98	%	PMID[485906]
NPT1	Others	Radical scavenging activity		Inhibition	=	96.5	%	PMID[485910]
NPT740	Individual Protein	Beta-secretase 1	Homo sapiens	IC50	=	21700.0	nM	PMID[485911]
NPT518	Protein Complex	Tubulin	Homo sapiens	Kd	=	199526.23	nM	PMID[485912]
NPT518	Protein Complex	Tubulin	Homo sapiens	Kd	>	100000.0	nM	PMID[485912]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	45.37	%	PMID[485913]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	24.17	%	PMID[485913]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	n.a.	21117.7	nM	PMID[485891]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	n.a.	10583.9	nM	PMID[485891]
NPT2	Others	Unspecified		Potency	n.a.	3.1	nM	PMID[485890]
NPT2	Others	Unspecified		Potency	n.a.	16946.9	nM	PMID[485894]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	n.a.	7.5	nM	PMID[485891]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[485890]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	n.a.	9432.9	nM	PMID[485891]
NPT1609	Protein Complex	Casein kinase II	Homo sapiens	IC50	=	10000.0	nM	PMID[485915]
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	IC50	=	30300.0	nM	PMID[485918]
NPT35	Others	n.a.		Stability	>	80.0	%	PMID[485918]
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	TIME	=	10.0	hr	PMID[485918]
NPT2	Others	Unspecified		IC50	=	30300.0	nM	PMID[485920]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-4.08	%	PMID[485921]
NPT22879	SINGLE PROTEIN	DNA ligase 1	Homo sapiens	IC50	=	68.0	ug.mL-1	PMID[485922]
NPT21765	SINGLE PROTEIN	Sortase A	Streptococcus mutans	IC50	=	27200.0	nM	PMID[485923]
NPT22915	PROTEIN FAMILY	Casein kinase 2	Homo sapiens	IC50	=	10000.0	nM	PMID[485924]
NPT21773	SINGLE PROTEIN	Thiosulfate sulfurtransferase	Homo sapiens	IC50	=	57000.0	nM	PMID[485925]
NPT2	Others	Unspecified		IC50	=	47000.0	nM	PMID[485925]
NPT21772	PROTEIN COMPLEX	GroEL/GroES	Escherichia coli	IC50	=	5200.0	nM	PMID[485925]
NPT21772	PROTEIN COMPLEX	GroEL/GroES	Escherichia coli	IC50	=	8500.0	nM	PMID[485925]
NPT21774	PROTEIN COMPLEX	HSP60/HSP10	Homo sapiens	IC50	=	11000.0	nM	PMID[485925]
NPT21775	SINGLE PROTEIN	60 kDa chaperonin	Escherichia coli (strain K12)	IC50	>	250000.0	nM	PMID[485925]
NPT21772	PROTEIN COMPLEX	GroEL/GroES	Escherichia coli	Inhibition	=	98.0	%	PMID[485925]
NPT21772	PROTEIN COMPLEX	GroEL/GroES	Escherichia coli	Inhibition	=	97.0	%	PMID[485925]
NPT2	Others	Unspecified		IC50	=	70000.0	nM	PMID[485927]
NPT2	Others	Unspecified		Inhibition	=	100.0	%	PMID[485927]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	9.068	%	PMID[485928]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.19	%	PMID[485929]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[485933]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[485933]
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	IC50	=	8500.0	nM	PMID[485934]
NPT2	Others	Unspecified		IC50	=	9000.0	nM	PMID[485935]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● 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>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	532
0.1-0.2	2249
0.2-0.3	5822
0.3-0.4	11623
0.4-0.5	4956
0.5-0.6	4497
0.6-0.7	5567
0.7-0.8	3956
0.8-0.85	2074
0.85-0.9	986
0.9-0.95	368
0.95-1	67

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC281917
1.0	High Similarity	NPC187432
1.0	High Similarity	NPC256042
1.0	High Similarity	NPC116775
0.9924	High Similarity	NPC299379
0.9846	High Similarity	NPC248872
0.9774	High Similarity	NPC152042
0.9774	High Similarity	NPC143799
0.9774	High Similarity	NPC241838
0.9769	High Similarity	NPC274121
0.9769	High Similarity	NPC50898
0.9769	High Similarity	NPC78540
0.9769	High Similarity	NPC213216
0.9701	High Similarity	NPC184536
0.9701	High Similarity	NPC146679
0.9701	High Similarity	NPC59951
0.9701	High Similarity	NPC269652
0.9701	High Similarity	NPC281207
0.9701	High Similarity	NPC103342
0.9701	High Similarity	NPC103904
0.9701	High Similarity	NPC230285
0.9695	High Similarity	NPC172262
0.9692	High Similarity	NPC128216
0.963	High Similarity	NPC262094
0.963	High Similarity	NPC136840
0.963	High Similarity	NPC90582
0.9618	High Similarity	NPC57601
0.9615	High Similarity	NPC113006
0.9559	High Similarity	NPC200694
0.9559	High Similarity	NPC473042
0.9552	High Similarity	NPC276905
0.9549	High Similarity	NPC473887
0.9549	High Similarity	NPC231772
0.9549	High Similarity	NPC194281
0.9549	High Similarity	NPC47815
0.9549	High Similarity	NPC234133
0.9549	High Similarity	NPC13408
0.9549	High Similarity	NPC29353
0.9549	High Similarity	NPC124784
0.9549	High Similarity	NPC127447
0.9489	High Similarity	NPC293053
0.9489	High Similarity	NPC24821
0.9489	High Similarity	NPC9117
0.9489	High Similarity	NPC470216
0.9489	High Similarity	NPC212932
0.9489	High Similarity	NPC190637
0.9478	High Similarity	NPC254841
0.9478	High Similarity	NPC250266
0.9478	High Similarity	NPC266597
0.9474	High Similarity	NPC239495
0.9474	High Similarity	NPC9985
0.942	High Similarity	NPC216538
0.942	High Similarity	NPC273538
0.942	High Similarity	NPC326500
0.9407	High Similarity	NPC201395
0.9389	High Similarity	NPC137264
0.9389	High Similarity	NPC5515
0.9389	High Similarity	NPC270369
0.9385	High Similarity	NPC197425
0.9353	High Similarity	NPC153758
0.9353	High Similarity	NPC178343
0.9353	High Similarity	NPC179271
0.9353	High Similarity	NPC306488
0.9353	High Similarity	NPC20791
0.9353	High Similarity	NPC5820
0.9353	High Similarity	NPC124729
0.9348	High Similarity	NPC158874
0.9343	High Similarity	NPC310128
0.9338	High Similarity	NPC301217
0.9338	High Similarity	NPC96565
0.9338	High Similarity	NPC303633
0.9338	High Similarity	NPC216978
0.9338	High Similarity	NPC55018
0.9338	High Similarity	NPC18260
0.9338	High Similarity	NPC220062
0.9338	High Similarity	NPC78913
0.9333	High Similarity	NPC296490
0.9333	High Similarity	NPC275055
0.9333	High Similarity	NPC295261
0.9333	High Similarity	NPC13768
0.9333	High Similarity	NPC79943
0.9333	High Similarity	NPC107586
0.9333	High Similarity	NPC287246
0.9333	High Similarity	NPC12296
0.9333	High Similarity	NPC32441
0.9333	High Similarity	NPC290291
0.9333	High Similarity	NPC243083
0.9333	High Similarity	NPC228661
0.9318	High Similarity	NPC475589
0.9318	High Similarity	NPC31872
0.9318	High Similarity	NPC473584
0.9313	High Similarity	NPC39753
0.9313	High Similarity	NPC115998
0.9286	High Similarity	NPC74881
0.9286	High Similarity	NPC51443
0.9286	High Similarity	NPC14001
0.9286	High Similarity	NPC166757
0.9281	High Similarity	NPC62290
0.9281	High Similarity	NPC4152
0.9281	High Similarity	NPC326506
0.9281	High Similarity	NPC49130
0.9281	High Similarity	NPC279417
0.9281	High Similarity	NPC208176
0.9281	High Similarity	NPC306607
0.9281	High Similarity	NPC142731
0.9275	High Similarity	NPC471520
0.927	High Similarity	NPC270883
0.927	High Similarity	NPC159275
0.927	High Similarity	NPC241100
0.927	High Similarity	NPC261227
0.927	High Similarity	NPC172986
0.9265	High Similarity	NPC99333
0.9265	High Similarity	NPC472460
0.9265	High Similarity	NPC188947
0.9265	High Similarity	NPC147686
0.9265	High Similarity	NPC280284
0.9265	High Similarity	NPC329225
0.9265	High Similarity	NPC118813
0.9259	High Similarity	NPC61546
0.9259	High Similarity	NPC72452
0.9248	High Similarity	NPC25937
0.9248	High Similarity	NPC10971
0.922	High Similarity	NPC296869
0.922	High Similarity	NPC244407
0.9214	High Similarity	NPC229190
0.9214	High Similarity	NPC220418
0.9214	High Similarity	NPC169749
0.9214	High Similarity	NPC470458
0.9214	High Similarity	NPC148011
0.9214	High Similarity	NPC1940
0.9209	High Similarity	NPC279121
0.9203	High Similarity	NPC118840
0.9203	High Similarity	NPC110969
0.9203	High Similarity	NPC147688
0.9203	High Similarity	NPC64908
0.9203	High Similarity	NPC282300
0.9203	High Similarity	NPC156590
0.9203	High Similarity	NPC14871
0.9203	High Similarity	NPC205006
0.9197	High Similarity	NPC329203
0.9197	High Similarity	NPC150648
0.9197	High Similarity	NPC261234
0.9197	High Similarity	NPC53181
0.9197	High Similarity	NPC217186
0.9197	High Similarity	NPC225153
0.9197	High Similarity	NPC20709
0.9197	High Similarity	NPC316480
0.9197	High Similarity	NPC274784
0.9197	High Similarity	NPC310135
0.9197	High Similarity	NPC265871
0.9197	High Similarity	NPC222342
0.9191	High Similarity	NPC84585
0.9191	High Similarity	NPC188879
0.9191	High Similarity	NPC160972
0.9191	High Similarity	NPC476480
0.9185	High Similarity	NPC234560
0.9185	High Similarity	NPC39426
0.9179	High Similarity	NPC223457
0.9179	High Similarity	NPC93756
0.9179	High Similarity	NPC108113
0.9173	High Similarity	NPC278556
0.9173	High Similarity	NPC65060
0.9155	High Similarity	NPC195351
0.9155	High Similarity	NPC270465
0.9155	High Similarity	NPC269420
0.9155	High Similarity	NPC470461
0.9155	High Similarity	NPC159103
0.9155	High Similarity	NPC87125
0.9149	High Similarity	NPC211466
0.9149	High Similarity	NPC40086
0.9149	High Similarity	NPC3779
0.9149	High Similarity	NPC472918
0.9149	High Similarity	NPC476182
0.9149	High Similarity	NPC44721
0.9149	High Similarity	NPC259632
0.9149	High Similarity	NPC122828
0.9149	High Similarity	NPC176869
0.9143	High Similarity	NPC71210
0.9143	High Similarity	NPC70136
0.9137	High Similarity	NPC62840
0.9137	High Similarity	NPC214236
0.9137	High Similarity	NPC59739
0.9137	High Similarity	NPC11561
0.9137	High Similarity	NPC226636
0.9137	High Similarity	NPC159855
0.9137	High Similarity	NPC169479
0.9137	High Similarity	NPC217083
0.9137	High Similarity	NPC175013
0.9137	High Similarity	NPC299080
0.9137	High Similarity	NPC293852
0.9137	High Similarity	NPC78803
0.913	High Similarity	NPC235239
0.913	High Similarity	NPC129853
0.913	High Similarity	NPC110228
0.913	High Similarity	NPC69769
0.913	High Similarity	NPC6407
0.913	High Similarity	NPC475680
0.913	High Similarity	NPC188243
0.913	High Similarity	NPC150522
0.913	High Similarity	NPC76445

Chemically structural similarity: II. 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>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	483
0.1-0.2	1027
0.2-0.3	1819
0.3-0.4	2749
0.4-0.5	1693
0.5-0.6	947
0.6-0.7	287
0.7-0.8	95
0.8-0.85	30
0.85-0.9	14
0.9-0.95	2
0.95-1	4

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.942	High Similarity	NPD4378	Clinical (unspecified phase)
0.9353	High Similarity	NPD1512	Approved
0.9333	High Similarity	NPD1552	Clinical (unspecified phase)
0.9333	High Similarity	NPD1550	Clinical (unspecified phase)
0.9265	High Similarity	NPD1549	Phase 2
0.9209	High Similarity	NPD1511	Approved
0.9185	High Similarity	NPD1510	Phase 2
0.903	High Similarity	NPD1240	Approved
0.8897	High Similarity	NPD1607	Approved
0.8873	High Similarity	NPD7410	Clinical (unspecified phase)
0.8705	High Similarity	NPD2796	Approved
0.8671	High Similarity	NPD6799	Approved
0.8649	High Similarity	NPD2801	Approved
0.8592	High Similarity	NPD3750	Approved
0.8581	High Similarity	NPD1934	Approved
0.8571	High Similarity	NPD4380	Phase 2
0.8523	High Similarity	NPD2393	Clinical (unspecified phase)
0.8477	Intermediate Similarity	NPD7075	Discontinued
0.8477	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8467	Intermediate Similarity	NPD3817	Phase 2
0.8456	Intermediate Similarity	NPD6801	Discontinued
0.8451	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.844	Intermediate Similarity	NPD1551	Phase 2
0.8411	Intermediate Similarity	NPD3882	Suspended
0.84	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8389	Intermediate Similarity	NPD7411	Suspended
0.837	Intermediate Similarity	NPD1203	Approved
0.8367	Intermediate Similarity	NPD5403	Approved
0.8356	Intermediate Similarity	NPD5401	Approved
0.8344	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8322	Intermediate Similarity	NPD6599	Discontinued
0.8269	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD6166	Phase 2
0.8264	Intermediate Similarity	NPD2800	Approved
0.8239	Intermediate Similarity	NPD3748	Approved
0.8235	Intermediate Similarity	NPD3749	Approved
0.8228	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8201	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.8182	Intermediate Similarity	NPD1548	Phase 1
0.8158	Intermediate Similarity	NPD7819	Suspended
0.8138	Intermediate Similarity	NPD1243	Approved
0.8125	Intermediate Similarity	NPD6797	Phase 2
0.8105	Intermediate Similarity	NPD5402	Approved
0.8075	Intermediate Similarity	NPD7251	Discontinued
0.8074	Intermediate Similarity	NPD422	Phase 1
0.8071	Intermediate Similarity	NPD2313	Discontinued
0.805	Intermediate Similarity	NPD3818	Discontinued
0.8025	Intermediate Similarity	NPD7808	Phase 3
0.8025	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.8015	Intermediate Similarity	NPD9717	Approved
0.8014	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD7054	Approved
0.8	Intermediate Similarity	NPD920	Approved
0.8	Intermediate Similarity	NPD2344	Approved
0.7987	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7973	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7962	Intermediate Similarity	NPD6959	Discontinued
0.7959	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7958	Intermediate Similarity	NPD943	Approved
0.795	Intermediate Similarity	NPD7472	Approved
0.7941	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD7768	Phase 2
0.7925	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7899	Intermediate Similarity	NPD3225	Approved
0.7847	Intermediate Similarity	NPD6651	Approved
0.784	Intermediate Similarity	NPD7074	Phase 3
0.7821	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7817	Intermediate Similarity	NPD3268	Approved
0.781	Intermediate Similarity	NPD1610	Phase 2
0.7808	Intermediate Similarity	NPD2935	Discontinued
0.7785	Intermediate Similarity	NPD2309	Approved
0.774	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD2799	Discontinued
0.7736	Intermediate Similarity	NPD1247	Approved
0.7722	Intermediate Similarity	NPD919	Approved
0.7714	Intermediate Similarity	NPD2797	Approved
0.7697	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD1465	Phase 2
0.7692	Intermediate Similarity	NPD1296	Phase 2
0.7688	Intermediate Similarity	NPD6232	Discontinued
0.7687	Intermediate Similarity	NPD6100	Approved
0.7687	Intermediate Similarity	NPD6099	Approved
0.7676	Intermediate Similarity	NPD6832	Phase 2
0.7676	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD5494	Approved
0.7669	Intermediate Similarity	NPD7286	Phase 2
0.7662	Intermediate Similarity	NPD3226	Approved
0.766	Intermediate Similarity	NPD2798	Approved
0.7654	Intermediate Similarity	NPD7473	Discontinued
0.7632	Intermediate Similarity	NPD2533	Approved
0.7632	Intermediate Similarity	NPD2534	Approved
0.7632	Intermediate Similarity	NPD2532	Approved
0.7626	Intermediate Similarity	NPD1481	Phase 2
0.7619	Intermediate Similarity	NPD7033	Discontinued
0.7619	Intermediate Similarity	NPD4308	Phase 3
0.7606	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD3266	Approved
0.7589	Intermediate Similarity	NPD3267	Approved
0.7576	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD5953	Discontinued
0.7554	Intermediate Similarity	NPD1535	Discovery
0.7552	Intermediate Similarity	NPD4908	Phase 1
0.7534	Intermediate Similarity	NPD447	Suspended
0.7533	Intermediate Similarity	NPD2654	Approved
0.7532	Intermediate Similarity	NPD4288	Approved
0.7531	Intermediate Similarity	NPD3926	Phase 2
0.753	Intermediate Similarity	NPD6559	Discontinued
0.7518	Intermediate Similarity	NPD9545	Approved
0.7517	Intermediate Similarity	NPD2346	Discontinued
0.75	Intermediate Similarity	NPD1608	Approved
0.75	Intermediate Similarity	NPD9493	Approved
0.7483	Intermediate Similarity	NPD4628	Phase 3
0.7466	Intermediate Similarity	NPD1613	Approved
0.7466	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7451	Intermediate Similarity	NPD7390	Discontinued
0.7448	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD411	Approved
0.7429	Intermediate Similarity	NPD1201	Approved
0.7415	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD1933	Approved
0.7415	Intermediate Similarity	NPD230	Phase 1
0.7413	Intermediate Similarity	NPD1019	Discontinued
0.7407	Intermediate Similarity	NPD1241	Discontinued
0.74	Intermediate Similarity	NPD1471	Phase 3
0.7394	Intermediate Similarity	NPD3751	Discontinued
0.7371	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7356	Intermediate Similarity	NPD4360	Phase 2
0.7356	Intermediate Similarity	NPD4363	Phase 3
0.7349	Intermediate Similarity	NPD5844	Phase 1
0.7347	Intermediate Similarity	NPD4307	Phase 2
0.7343	Intermediate Similarity	NPD1470	Approved
0.7329	Intermediate Similarity	NPD6798	Discontinued
0.7329	Intermediate Similarity	NPD3764	Approved
0.732	Intermediate Similarity	NPD2354	Approved
0.731	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD17	Approved
0.7279	Intermediate Similarity	NPD6233	Phase 2
0.7273	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7256	Intermediate Similarity	NPD3787	Discontinued
0.7254	Intermediate Similarity	NPD3972	Approved
0.7233	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7225	Intermediate Similarity	NPD4287	Approved
0.7222	Intermediate Similarity	NPD1164	Approved
0.7216	Intermediate Similarity	NPD4361	Phase 2
0.7216	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD2296	Approved
0.7202	Intermediate Similarity	NPD1729	Discontinued
0.7197	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD1652	Phase 2
0.7181	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD5124	Phase 1
0.7179	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD2353	Approved
0.7169	Intermediate Similarity	NPD2403	Approved
0.7164	Intermediate Similarity	NPD9266	Approved
0.7164	Intermediate Similarity	NPD74	Approved
0.7143	Intermediate Similarity	NPD4625	Phase 3
0.7143	Intermediate Similarity	NPD1894	Discontinued
0.709	Intermediate Similarity	NPD9263	Approved
0.709	Intermediate Similarity	NPD9267	Approved
0.709	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.709	Intermediate Similarity	NPD9264	Approved
0.7083	Intermediate Similarity	NPD4749	Approved
0.7081	Intermediate Similarity	NPD6844	Discontinued
0.7067	Intermediate Similarity	NPD4340	Discontinued
0.7067	Intermediate Similarity	NPD6355	Discontinued
0.7051	Intermediate Similarity	NPD7440	Discontinued
0.7048	Intermediate Similarity	NPD5710	Approved
0.7048	Intermediate Similarity	NPD5711	Approved
0.7045	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD5049	Phase 3
0.7018	Intermediate Similarity	NPD6104	Discontinued
0.7015	Intermediate Similarity	NPD968	Approved
0.7014	Intermediate Similarity	NPD9269	Phase 2
0.7007	Intermediate Similarity	NPD2861	Phase 2
0.7006	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.6993	Remote Similarity	NPD5404	Approved
0.6993	Remote Similarity	NPD5406	Approved
0.6993	Remote Similarity	NPD5408	Approved
0.6993	Remote Similarity	NPD5405	Approved
0.6987	Remote Similarity	NPD3887	Approved
0.6987	Remote Similarity	NPD6190	Approved
0.6982	Remote Similarity	NPD5940	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD9268	Approved
0.6957	Remote Similarity	NPD6585	Discontinued
0.6948	Remote Similarity	NPD2343	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD7229	Phase 3
0.6937	Remote Similarity	NPD1653	Approved
0.6933	Remote Similarity	NPD4062	Phase 3
0.6919	Remote Similarity	NPD7584	Approved
0.6918	Remote Similarity	NPD1876	Approved
0.6914	Remote Similarity	NPD5889	Approved
0.6914	Remote Similarity	NPD5890	Approved
0.6914	Remote Similarity	NPD8434	Phase 2

Bioactivity similarity: Similar Natural Products in NPASS

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