NPASS Compound

Structure

CID201547 OpenBabel06191715592D 31 33 0 0 0 0 0 0 0 0999 V2000 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 -0.0000 -2.0000 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 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 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 2.5981 1.5000 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 0.8660 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 -0.0000 1.0000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 23 2 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 27 1 0 0 0 0 20 22 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	432.14
Volume:	421.419
LogP:	2.767
LogD:	2.744
LogS:	-4.191
# Rotatable Bonds:	8
TPSA:	94.82
# H-Bond Aceptor:	9
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	9

MedChem Properties

QED Drug-Likeness Score:	0.53
Synthetic Accessibility Score:	2.549
Fsp3:	0.318
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.547
MDCK Permeability:	2.0987648895243183e-05
Pgp-inhibitor:	1.0
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	0.021
20% Bioavailability (F20%):	0.0
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.056
Plasma Protein Binding (PPB):	66.95330810546875%
Volume Distribution (VD):	1.008
Pgp-substrate:	39.03652572631836%

ADMET: Metabolism

CYP1A2-inhibitor:	0.118
CYP1A2-substrate:	0.992
CYP2C19-inhibitor:	0.396
CYP2C19-substrate:	0.915
CYP2C9-inhibitor:	0.532
CYP2C9-substrate:	0.911
CYP2D6-inhibitor:	0.0
CYP2D6-substrate:	0.909
CYP3A4-inhibitor:	0.501
CYP3A4-substrate:	0.891

ADMET: Excretion

Clearance (CL):	3.82
Half-life (T1/2):	0.453

ADMET: Toxicity

hERG Blockers:	0.317
Human Hepatotoxicity (H-HT):	0.053
Drug-inuced Liver Injury (DILI):	0.971
AMES Toxicity:	0.133
Rat Oral Acute Toxicity:	0.359
Maximum Recommended Daily Dose:	0.018
Skin Sensitization:	0.191
Carcinogencity:	0.065
Eye Corrosion:	0.003
Eye Irritation:	0.088
Respiratory Toxicity:	0.02

Download Data

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

Natural Product: NPC201547

Natural Product ID:	NPC201547
*Common Name:**	3,5,6,7,8,3',4'-Heptamethoxyflavone
IUPAC Name:	2-(3,4-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one
Synonyms:	3,5,6,7,8,3',4'-Heptamethoxy-Flavone; 3,5,6,7,8,3',4'-Heptamethoxyflavone
Standard InCHIKey:	SSXJHQZOHUYEGD-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C22H24O9/c1-24-12-9-8-11(10-13(12)25-2)16-19(27-4)15(23)14-17(26-3)20(28-5)22(30-7)21(29-6)18(14)31-16/h8-10H,1-7H3
SMILES:	COc1cc(ccc1OC)c1oc2c(OC)c(OC)c(c(c2c(=O)c1OC)OC)OC
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL77993
PubChem CID:	150893
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0002585] O-methylated flavonoids [CHEMONTID:0002593] 8-O-methylated flavonoids

*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
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(00)88710-5]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(99)00119-3]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10096857]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	n.a.	fruit	n.a.	PMID[10606547]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	fruit	n.a.	PMID[10606547]
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10606602]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	leaves	n.a.	n.a.	PMID[12828478]
NPO9965	Eurycoma longifolia	Species	Simaroubaceae	Eukaryota	Roots	n.a.	n.a.	PMID[14575431]
NPO25415	Pseudopterogorgia kallos	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[15128261]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[15520511]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	seeds	n.a.	n.a.	PMID[15620254]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	seeds	n.a.	n.a.	PMID[1624939]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17027268]
NPO5270	Citrus natsudaidai	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17689080]
NPO9965	Eurycoma longifolia	Species	Simaroubaceae	Eukaryota	n.a.	root	n.a.	PMID[1800638]
NPO24744	Chloranthus tianmushanensis	Species	Chloranthaceae	Eukaryota	leaves	n.a.	n.a.	PMID[18357995]
NPO9965	Eurycoma longifolia	Species	Simaroubaceae	Eukaryota	roots	n.a.	n.a.	PMID[19299148]
NPO9965	Eurycoma longifolia	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO24475	Aceriphyllum rossii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[19618898]
NPO11530	Heterosigma akashiwo	Species	Chattonellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19659728]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[19715321]
NPO9965	Eurycoma longifolia	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19919052]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[19931461]
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23186307]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23403897]
NPO23805	Arnica nevadensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23501116]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23507152]
NPO21771	Citrus trifoliata	Species	Rutaceae	Eukaryota	n.a.	fruit	n.a.	PMID[23872723]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	leaf	n.a.	PMID[24354205]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	twig	n.a.	PMID[24354205]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	twig	n.a.	PMID[24354205]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	leaf	n.a.	PMID[24354205]
NPO9965	Eurycoma longifolia	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24467387]
NPO9965	Eurycoma longifolia	Species	Simaroubaceae	Eukaryota	roots	n.a.	n.a.	PMID[25066952]
NPO9965	Eurycoma longifolia	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25905468]
NPO22194	Kaempferia pulchra	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25919052]
NPO5401	Monanchora unguiculata	Species	Crambeidae	Eukaryota	n.a.	n.a.	n.a.	PMID[28368118]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29303577]
NPO9644	Euphorbia resinifera	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29667820]
NPO22194	Kaempferia pulchra	Species	Zingiberaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[31836445]
NPO21771	Citrus trifoliata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32996318]
NPO33158	fairchild tangerine	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[9632366]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	Fruit Juice	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Leaf Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	Root Bark	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9965	Eurycoma longifolia	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6714	Securidaca inappendiculata	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25359	Isodon kameba	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25623	Taxodium mucronatum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22736	Drosera peltata	Species	Droseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9644	Euphorbia resinifera	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25045	Senecio squalidus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25623	Taxodium mucronatum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21771	Citrus trifoliata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25045	Senecio squalidus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19584	Pericarpium citri reticulatae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO893	Helichrysum sutherlandii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9965	Eurycoma longifolia	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9644	Euphorbia resinifera	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22736	Drosera peltata	Species	Droseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6714	Securidaca inappendiculata	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25359	Isodon kameba	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5270	Citrus natsudaidai	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Title]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21771	Citrus trifoliata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5270	Citrus natsudaidai	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO6714	Securidaca inappendiculata	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23805	Arnica nevadensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12890	Ophryosporus charua	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24383	Ficus formosana	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13494	Prosopis kuntzei	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5401	Monanchora unguiculata	Species	Crambeidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25326	Dendrosenecio kilimanjari	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8640	Nemuaron humboldtii	Species	Atherospermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23567	Coccus fagi	Species	Coccidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25291	Lactarius scrobiculatus	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22736	Drosera peltata	Species	Droseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7552	Alligator mississippiensis	Species	Alligatoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24744	Chloranthus tianmushanensis	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13798	Cheilanthes marantae	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24675	Quercus aegilops	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25187	Cladonia evansii	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1418	Boletinus paluster	Species	Gyrodontaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24291	Rhizobium phaseoli	Species	Rhizobiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO26128	Clonostachys rosea	Species	Bionectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24218	Fusarium gibbosum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25234	Epaltes gariepina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12577	Pinus glauca	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22194	Kaempferia pulchra	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23691	Pyrosoma giganteum	Species	Pyrosomatidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9644	Euphorbia resinifera	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3924	Penicillium alutaceum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26042	Agnorhiza bolanderi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11072	Geigeria schinzii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14602	Vitex negundo	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7445	Pteris prolifera	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23963	Odixia angusta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24987	Simira eliezeriana	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18352	Anaxagorea clavata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24929	Aria pallescens	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8820	Lophocereus marginatus	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24068	Prunus laurocerasus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25623	Taxodium mucronatum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25671	Gardenia fosbergii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21771	Citrus trifoliata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24475	Aceriphyllum rossii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO11530	Heterosigma akashiwo	Species	Chattonellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12026	Papaver radicatum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28665	Sesbania punicea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25415	Pseudopterogorgia kallos	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25471	Chromolaena pulchella	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25390	Pterocarpus grandiflorus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24511	Dipterocarpus alatus	Species	Dipterocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8220	Russula sardonia	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1794	Ilex affinis	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22888	Lophiostoma vaginatispora	Species	Lophiostomataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6014	Goniothalamus undulatus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2505	Pachycereus pringlei	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2084	Acinetobacter calcoaceticus	Species	Moraxellaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO23453	Pheidole pallidula	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25090	Araujia sericifera	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25045	Senecio squalidus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14280	Helichrysum angustifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20383	Stenocereus thurberi	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25699	Vitex madiensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5270	Citrus natsudaidai	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6626	Pteris spinulosa	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25144	Artemisia monogyna	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9965	Eurycoma longifolia	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24640	Echinops amplexicaulis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3576	Bersama swinnyi	Species	Melianthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9375	Medium grandiflorum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO12988	Blainvillea latifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24556	Bassia butyracea	Species	Abylidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24599	Streptomyces althioticus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO20833	Beyeria brevifolia	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9024	Aralidium pinnatifidum	Species	Torricelliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20318	Acinetobacter baumannii	Species	Moraxellaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO13692	Leontice kiangnanensis	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24830	Prosopis glandulosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20823	Stenostomum lucidum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25529	Bursaria spinosa	Species	Pittosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO893	Helichrysum sutherlandii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25359	Isodon kameba	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13604	Dermocybe cardinalis	Species	Cortinariaceae	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
NPO19787	NPC201547	Beverage (juice)	n.a.	0.049000001	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO19787	NPC201547	Beverage (juice)	n.a.	0.032516128	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO19787	NPC201547	Beverage (juice)	n.a.	0.024857143	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO19787	NPC201547	Beverage (juice)	n.a.	0.081290317	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
AC50	1
GI50	59
IC50	13
Others	17

Activity Type	# Activity
Cell Line	63
Individual Protein	4
Organism	6
Others	13
Protein Complex	2
Protein Family	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT517	Cell Line	Panel NCI-60 (60 carcinoma cell lines)	Homo sapiens	GI50	>	27000.0	nM	PMID[468130]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	13310.0	nM	PMID[468131]
NPT116	Cell Line	HL-60	Homo sapiens	AC50	=	33880.0	nM	PMID[468131]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	30000.0	nM	PMID[468132]
NPT520	Cell Line	3T3-L1	Mus musculus	IC50	=	28000.0	nM	PMID[468132]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	1400.0	nM	PMID[468134]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	1600.0	nM	PMID[468134]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	93325.43	nM	PMID[468135]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	27605.78	nM	PMID[468135]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	33496.54	nM	PMID[468135]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	72610.6	nM	PMID[468135]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	23550.49	nM	PMID[468135]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	48.08	nM	PMID[468135]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	55080.77	nM	PMID[468135]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	14092.89	nM	PMID[468135]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	19319.68	nM	PMID[468135]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	65765.78	nM	PMID[468135]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	27989.81	nM	PMID[468135]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	31045.6	nM	PMID[468135]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	31477.48	nM	PMID[468135]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	18706.82	nM	PMID[468135]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	22438.82	nM	PMID[468135]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	20323.57	nM	PMID[468135]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	14454.4	nM	PMID[468135]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	51522.86	nM	PMID[468135]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	23550.49	nM	PMID[468135]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468135]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468135]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	59703.53	nM	PMID[468135]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	19098.53	nM	PMID[468135]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	60953.69	nM	PMID[468135]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	32809.53	nM	PMID[468135]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	47533.52	nM	PMID[468135]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	19364.22	nM	PMID[468135]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	41399.97	nM	PMID[468135]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	64714.26	nM	PMID[468135]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	12359.47	nM	PMID[468135]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	47206.3	nM	PMID[468135]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	27039.58	nM	PMID[468135]
NPT457	Cell Line	BT-549	Homo sapiens	GI50	n.a.	50699.07	nM	PMID[468135]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	29648.31	nM	PMID[468135]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	63826.35	nM	PMID[468135]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	70631.76	nM	PMID[468135]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	35892.19	nM	PMID[468135]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	47424.2	nM	PMID[468135]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	55718.57	nM	PMID[468135]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	5445.03	nM	PMID[468135]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	n.a.	26607.25	nM	PMID[468135]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	21281.39	nM	PMID[468135]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[468135]
NPT396	Cell Line	T47D	Homo sapiens	GI50	n.a.	22387.21	nM	PMID[468135]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	19769.7	nM	PMID[468135]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	53826.98	nM	PMID[468135]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	48305.88	nM	PMID[468135]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	15848.93	nM	PMID[468135]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	31988.95	nM	PMID[468135]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	30269.13	nM	PMID[468135]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	24490.63	nM	PMID[468135]
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	n.a.	20941.12	nM	PMID[468135]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	53088.44	nM	PMID[468135]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	25585.86	nM	PMID[468135]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	26485.0	nM	PMID[468135]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	48865.24	nM	PMID[468135]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	66680.68	nM	PMID[468135]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	65614.53	nM	PMID[468135]
NPT1048	Organism	Poliovirus	Human enterovirus C	Max non-toxic dose	=	50.0	ug ml-1	PMID[468129]
NPT1048	Organism	Poliovirus	Human enterovirus C	Reduction factor	=	100000.0	n.a.	PMID[468129]
NPT1048	Organism	Poliovirus	Human enterovirus C	Minimal dose	=	25.0	ug ml-1	PMID[468129]
NPT518	Protein Complex	Tubulin	Homo sapiens	IC50	>	40000.0	nM	PMID[468130]
NPT518	Protein Complex	Tubulin	Homo sapiens	Inhibition	=	1.0	%	PMID[468130]
NPT2	Others	Unspecified		Activity	=	9.7	ng/ml	PMID[468133]
NPT2	Others	Unspecified		IC50	=	5000.0	nM	PMID[468133]
NPT2	Others	Unspecified		IC50	=	12300.0	nM	PMID[468133]
NPT2	Others	Unspecified		IC50	=	7300.0	nM	PMID[468133]
NPT2560	Protein Family	Phosphodiesterase 4	Homo sapiens	Inhibition	=	50.0	%	PMID[468133]
NPT2	Others	Unspecified		Activity	=	62.9	ng/ml	PMID[468133]
NPT2	Others	Unspecified		Activity	=	90.0	ng/ml	PMID[468133]
NPT2	Others	Unspecified		Activity	=	307.0	ng/ml	PMID[468133]
NPT2	Others	Unspecified		Activity	=	0.269	ng/ml	PMID[468133]
NPT2	Others	Unspecified		Activity	=	49.2	ng/ml	PMID[468133]
NPT2560	Protein Family	Phosphodiesterase 4	Homo sapiens	Activity	=	5.7	pmol	PMID[468133]
NPT2	Others	Unspecified		Activity	=	30.0	%	PMID[468133]
NPT2	Others	Unspecified		IC50	=	9000.0	nM	PMID[468134]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	31000.0	nM	PMID[468134]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Activity	=	935.0	%	PMID[468136]
NPT2791	Organism	Citrus	Citrus	Activity	=	29.0	%	PMID[468137]
NPT2791	Organism	Citrus	Citrus	Activity	=	43.0	%	PMID[468137]
NPT2793	Organism	Phytophthora citrophthora	Phytophthora citrophthora	IC50	=	1040000.0	nM	PMID[468137]
NPT2	Others	Unspecified		Inhibition	>	50.0	%	PMID[468138]
NPT2	Others	Unspecified		IC50	=	23300.0	nM	PMID[468138]

☑ 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 NPC201547 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	537
0.1-0.2	2111
0.2-0.3	5490
0.3-0.4	11616
0.4-0.5	5413
0.5-0.6	4170
0.6-0.7	5673
0.7-0.8	4662
0.8-0.85	1763
0.85-0.9	874
0.9-0.95	330
0.95-1	58

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC259058
0.993	High Similarity	NPC181250
0.993	High Similarity	NPC69752
0.979	High Similarity	NPC85233
0.9728	High Similarity	NPC122623
0.9728	High Similarity	NPC241774
0.9728	High Similarity	NPC276059
0.9728	High Similarity	NPC34725
0.9726	High Similarity	NPC134677
0.972	High Similarity	NPC283002
0.972	High Similarity	NPC310259
0.972	High Similarity	NPC302408
0.972	High Similarity	NPC110639
0.972	High Similarity	NPC215932
0.972	High Similarity	NPC14958
0.972	High Similarity	NPC106461
0.972	High Similarity	NPC40818
0.9662	High Similarity	NPC178854
0.9662	High Similarity	NPC257277
0.9653	High Similarity	NPC299923
0.9653	High Similarity	NPC205522
0.965	High Similarity	NPC165512
0.9595	High Similarity	NPC189960
0.9595	High Similarity	NPC32557
0.958	High Similarity	NPC23955
0.9533	High Similarity	NPC115798
0.9533	High Similarity	NPC18607
0.9533	High Similarity	NPC261004
0.9533	High Similarity	NPC19687
0.9533	High Similarity	NPC7846
0.9533	High Similarity	NPC9609
0.9533	High Similarity	NPC143828
0.9533	High Similarity	NPC191459
0.9533	High Similarity	NPC288669
0.9533	High Similarity	NPC257914
0.9533	High Similarity	NPC4481
0.9533	High Similarity	NPC25495
0.9533	High Similarity	NPC176300
0.9533	High Similarity	NPC253634
0.9533	High Similarity	NPC18772
0.9533	High Similarity	NPC238405
0.9533	High Similarity	NPC130894
0.9533	High Similarity	NPC105242
0.9533	High Similarity	NPC300943
0.9533	High Similarity	NPC104459
0.9533	High Similarity	NPC152166
0.9533	High Similarity	NPC22472
0.9533	High Similarity	NPC204854
0.9527	High Similarity	NPC476289
0.9527	High Similarity	NPC86485
0.9527	High Similarity	NPC246204
0.9524	High Similarity	NPC472535
0.9524	High Similarity	NPC474170
0.9524	High Similarity	NPC474388
0.9514	High Similarity	NPC136278
0.951	High Similarity	NPC9966
0.951	High Similarity	NPC70853
0.9467	High Similarity	NPC224137
0.9467	High Similarity	NPC78302
0.9467	High Similarity	NPC101830
0.9467	High Similarity	NPC93376
0.9467	High Similarity	NPC189179
0.9467	High Similarity	NPC75215
0.9467	High Similarity	NPC287979
0.9467	High Similarity	NPC305663
0.9467	High Similarity	NPC472438
0.9467	High Similarity	NPC29841
0.9467	High Similarity	NPC235215
0.9467	High Similarity	NPC163524
0.9467	High Similarity	NPC110070
0.9467	High Similarity	NPC7973
0.9467	High Similarity	NPC203891
0.9467	High Similarity	NPC176665
0.9467	High Similarity	NPC227192
0.9459	High Similarity	NPC301123
0.9456	High Similarity	NPC177839
0.9452	High Similarity	NPC10304
0.9452	High Similarity	NPC63256
0.9452	High Similarity	NPC261548
0.9444	High Similarity	NPC113089
0.9441	High Similarity	NPC214919
0.9441	High Similarity	NPC29536
0.9441	High Similarity	NPC124467
0.9404	High Similarity	NPC193842
0.94	High Similarity	NPC247017
0.94	High Similarity	NPC100916
0.94	High Similarity	NPC266960
0.94	High Similarity	NPC474520
0.94	High Similarity	NPC292107
0.94	High Similarity	NPC98661
0.94	High Similarity	NPC245546
0.94	High Similarity	NPC49824
0.94	High Similarity	NPC55619
0.94	High Similarity	NPC268161
0.94	High Similarity	NPC43243
0.94	High Similarity	NPC200388
0.9392	High Similarity	NPC208043
0.9392	High Similarity	NPC226973
0.9392	High Similarity	NPC236769
0.9392	High Similarity	NPC76376
0.9388	High Similarity	NPC238366
0.9384	High Similarity	NPC117463
0.9342	High Similarity	NPC131557
0.9333	High Similarity	NPC44079
0.9333	High Similarity	NPC26227
0.9333	High Similarity	NPC92659
0.9333	High Similarity	NPC214138
0.9333	High Similarity	NPC163780
0.9333	High Similarity	NPC227325
0.9333	High Similarity	NPC50715
0.9333	High Similarity	NPC196439
0.9333	High Similarity	NPC167815
0.9333	High Similarity	NPC2476
0.9333	High Similarity	NPC183597
0.9333	High Similarity	NPC4455
0.9333	High Similarity	NPC201136
0.9333	High Similarity	NPC138360
0.9333	High Similarity	NPC280339
0.9333	High Similarity	NPC128863
0.9333	High Similarity	NPC201451
0.9333	High Similarity	NPC146165
0.9324	High Similarity	NPC219330
0.9324	High Similarity	NPC306821
0.9324	High Similarity	NPC166753
0.9324	High Similarity	NPC50728
0.9315	High Similarity	NPC195919
0.9315	High Similarity	NPC231013
0.9315	High Similarity	NPC216314
0.9315	High Similarity	NPC120924
0.9272	High Similarity	NPC265511
0.9272	High Similarity	NPC303255
0.9267	High Similarity	NPC250822
0.9267	High Similarity	NPC255350
0.9267	High Similarity	NPC75279
0.9267	High Similarity	NPC160951
0.9267	High Similarity	NPC176775
0.9267	High Similarity	NPC186507
0.9267	High Similarity	NPC78326
0.9267	High Similarity	NPC145379
0.9267	High Similarity	NPC69394
0.9267	High Similarity	NPC47781
0.9267	High Similarity	NPC22519
0.9267	High Similarity	NPC179126
0.9267	High Similarity	NPC276409
0.9267	High Similarity	NPC274327
0.9267	High Similarity	NPC231018
0.9267	High Similarity	NPC236223
0.9267	High Similarity	NPC472408
0.9267	High Similarity	NPC270620
0.9267	High Similarity	NPC162351
0.9267	High Similarity	NPC58382
0.9267	High Similarity	NPC183878
0.9262	High Similarity	NPC308451
0.9257	High Similarity	NPC159103
0.9257	High Similarity	NPC328119
0.9247	High Similarity	NPC471590
0.9236	High Similarity	NPC58229
0.9226	High Similarity	NPC280893
0.9216	High Similarity	NPC246478
0.9205	High Similarity	NPC213622
0.9205	High Similarity	NPC208197
0.9205	High Similarity	NPC256612
0.9205	High Similarity	NPC284353
0.9205	High Similarity	NPC471746
0.9205	High Similarity	NPC20830
0.92	High Similarity	NPC82325
0.92	High Similarity	NPC275836
0.92	High Similarity	NPC100887
0.92	High Similarity	NPC241498
0.92	High Similarity	NPC120163
0.92	High Similarity	NPC239128
0.92	High Similarity	NPC187498
0.92	High Similarity	NPC293183
0.92	High Similarity	NPC123886
0.92	High Similarity	NPC71334
0.92	High Similarity	NPC275722
0.92	High Similarity	NPC131624
0.92	High Similarity	NPC301323
0.92	High Similarity	NPC156222
0.92	High Similarity	NPC198826
0.92	High Similarity	NPC83508
0.92	High Similarity	NPC222830
0.92	High Similarity	NPC25270
0.92	High Similarity	NPC212678
0.92	High Similarity	NPC188203
0.92	High Similarity	NPC292460
0.92	High Similarity	NPC57030
0.92	High Similarity	NPC27208
0.92	High Similarity	NPC142540
0.92	High Similarity	NPC279989
0.92	High Similarity	NPC162313
0.92	High Similarity	NPC166201
0.92	High Similarity	NPC256283
0.9189	High Similarity	NPC195202
0.9178	High Similarity	NPC182842
0.9178	High Similarity	NPC293201
0.9161	High Similarity	NPC470459
0.915	High Similarity	NPC152904
0.915	High Similarity	NPC195832
0.9139	High Similarity	NPC279930

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 NPC201547 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	462
0.1-0.2	1034
0.2-0.3	1820
0.3-0.4	2769
0.4-0.5	1688
0.5-0.6	896
0.6-0.7	338
0.7-0.8	101
0.8-0.85	24
0.85-0.9	14
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9333	High Similarity	NPD3817	Phase 2
0.9267	High Similarity	NPD2801	Approved
0.8896	High Similarity	NPD3882	Suspended
0.8846	High Similarity	NPD5494	Approved
0.88	High Similarity	NPD1512	Approved
0.879	High Similarity	NPD1247	Approved
0.8712	High Similarity	NPD4338	Clinical (unspecified phase)
0.8701	High Similarity	NPD1934	Approved
0.8667	High Similarity	NPD1511	Approved
0.8625	High Similarity	NPD6167	Clinical (unspecified phase)
0.8625	High Similarity	NPD6166	Phase 2
0.8625	High Similarity	NPD6168	Clinical (unspecified phase)
0.8609	High Similarity	NPD4378	Clinical (unspecified phase)
0.859	High Similarity	NPD5402	Approved
0.8571	High Similarity	NPD2796	Approved
0.8562	High Similarity	NPD3926	Phase 2
0.8543	High Similarity	NPD6799	Approved
0.8526	High Similarity	NPD2393	Clinical (unspecified phase)
0.8485	Intermediate Similarity	NPD7808	Phase 3
0.8476	Intermediate Similarity	NPD6797	Phase 2
0.8428	Intermediate Similarity	NPD919	Approved
0.8424	Intermediate Similarity	NPD7251	Discontinued
0.8405	Intermediate Similarity	NPD3818	Discontinued
0.8354	Intermediate Similarity	NPD7054	Approved
0.8344	Intermediate Similarity	NPD6801	Discontinued
0.8303	Intermediate Similarity	NPD7472	Approved
0.8291	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.825	Intermediate Similarity	NPD7075	Discontinued
0.8217	Intermediate Similarity	NPD6599	Discontinued
0.8193	Intermediate Similarity	NPD7074	Phase 3
0.816	Intermediate Similarity	NPD6232	Discontinued
0.8141	Intermediate Similarity	NPD5403	Approved
0.8141	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8129	Intermediate Similarity	NPD5401	Approved
0.8121	Intermediate Similarity	NPD7473	Discontinued
0.8101	Intermediate Similarity	NPD4380	Phase 2
0.8075	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8063	Intermediate Similarity	NPD7819	Suspended
0.8026	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8026	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8024	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8013	Intermediate Similarity	NPD1510	Phase 2
0.8013	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7974	Intermediate Similarity	NPD1549	Phase 2
0.7917	Intermediate Similarity	NPD5844	Phase 1
0.7867	Intermediate Similarity	NPD1240	Approved
0.7826	Intermediate Similarity	NPD7411	Suspended
0.7824	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD1933	Approved
0.7799	Intermediate Similarity	NPD920	Approved
0.7791	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD3748	Approved
0.7763	Intermediate Similarity	NPD1607	Approved
0.7742	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.773	Intermediate Similarity	NPD1465	Phase 2
0.7697	Intermediate Similarity	NPD447	Suspended
0.7692	Intermediate Similarity	NPD1243	Approved
0.7679	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7673	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7665	Intermediate Similarity	NPD6959	Discontinued
0.7633	Intermediate Similarity	NPD2403	Approved
0.7632	Intermediate Similarity	NPD943	Approved
0.7619	Intermediate Similarity	NPD3787	Discontinued
0.7616	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD2935	Discontinued
0.76	Intermediate Similarity	NPD6832	Phase 2
0.7547	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7544	Intermediate Similarity	NPD3751	Discontinued
0.7532	Intermediate Similarity	NPD3750	Approved
0.7529	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD6190	Approved
0.7471	Intermediate Similarity	NPD5242	Approved
0.7471	Intermediate Similarity	NPD6559	Discontinued
0.7468	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD2800	Approved
0.7456	Intermediate Similarity	NPD7199	Phase 2
0.7436	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7427	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7417	Intermediate Similarity	NPD3018	Phase 2
0.7394	Intermediate Similarity	NPD6386	Approved
0.7394	Intermediate Similarity	NPD6385	Approved
0.7391	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7389	Intermediate Similarity	NPD1551	Phase 2
0.7389	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD2313	Discontinued
0.7381	Intermediate Similarity	NPD3749	Approved
0.7379	Intermediate Similarity	NPD5536	Phase 2
0.7378	Intermediate Similarity	NPD3226	Approved
0.7368	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD5353	Approved
0.7358	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7358	Intermediate Similarity	NPD2654	Approved
0.7355	Intermediate Similarity	NPD230	Phase 1
0.7346	Intermediate Similarity	NPD2534	Approved
0.7346	Intermediate Similarity	NPD2532	Approved
0.7346	Intermediate Similarity	NPD2533	Approved
0.7342	Intermediate Similarity	NPD1471	Phase 3
0.7338	Intermediate Similarity	NPD6233	Phase 2
0.7325	Intermediate Similarity	NPD2799	Discontinued
0.7321	Intermediate Similarity	NPD7768	Phase 2
0.7317	Intermediate Similarity	NPD1653	Approved
0.7315	Intermediate Similarity	NPD2981	Phase 2
0.7312	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7303	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7297	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.729	Intermediate Similarity	NPD1613	Approved
0.729	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7278	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD2983	Phase 2
0.7267	Intermediate Similarity	NPD2982	Phase 2
0.7246	Intermediate Similarity	NPD6844	Discontinued
0.7246	Intermediate Similarity	NPD37	Approved
0.7239	Intermediate Similarity	NPD3146	Approved
0.7239	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD2798	Approved
0.7233	Intermediate Similarity	NPD2346	Discontinued
0.7233	Intermediate Similarity	NPD2344	Approved
0.7219	Intermediate Similarity	NPD4966	Approved
0.7219	Intermediate Similarity	NPD4965	Approved
0.7219	Intermediate Similarity	NPD4967	Phase 2
0.7216	Intermediate Similarity	NPD5953	Discontinued
0.7208	Intermediate Similarity	NPD3027	Phase 3
0.7207	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD4628	Phase 3
0.7197	Intermediate Similarity	NPD6651	Approved
0.7195	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD3266	Approved
0.7171	Intermediate Similarity	NPD3267	Approved
0.717	Intermediate Similarity	NPD6100	Approved
0.717	Intermediate Similarity	NPD6099	Approved
0.7167	Intermediate Similarity	NPD8434	Phase 2
0.7161	Intermediate Similarity	NPD6798	Discontinued
0.716	Intermediate Similarity	NPD3887	Approved
0.7135	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD6234	Discontinued
0.7135	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD2353	Approved
0.7114	Intermediate Similarity	NPD17	Approved
0.7107	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7102	Intermediate Similarity	NPD7286	Phase 2
0.7086	Intermediate Similarity	NPD3972	Approved
0.7078	Intermediate Similarity	NPD9494	Approved
0.7073	Intermediate Similarity	NPD7390	Discontinued
0.707	Intermediate Similarity	NPD4307	Phase 2
0.7059	Intermediate Similarity	NPD1203	Approved
0.7055	Intermediate Similarity	NPD2309	Approved
0.7051	Intermediate Similarity	NPD3268	Approved
0.7051	Intermediate Similarity	NPD1296	Phase 2
0.7045	Intermediate Similarity	NPD2163	Approved
0.7039	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7025	Intermediate Similarity	NPD6355	Discontinued
0.7021	Intermediate Similarity	NPD6782	Approved
0.7021	Intermediate Similarity	NPD6776	Approved
0.7021	Intermediate Similarity	NPD6780	Approved
0.7021	Intermediate Similarity	NPD6781	Approved
0.7021	Intermediate Similarity	NPD6778	Approved
0.7021	Intermediate Similarity	NPD6777	Approved
0.7021	Intermediate Similarity	NPD6779	Approved
0.7018	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD1019	Discontinued
0.7	Intermediate Similarity	NPD7435	Discontinued
0.7	Intermediate Similarity	NPD7033	Discontinued
0.6986	Remote Similarity	NPD1241	Discontinued
0.6986	Remote Similarity	NPD5283	Phase 1
0.6983	Remote Similarity	NPD7685	Pre-registration
0.698	Remote Similarity	NPD1548	Phase 1
0.6974	Remote Similarity	NPD9717	Approved
0.6974	Remote Similarity	NPD1608	Approved
0.697	Remote Similarity	NPD4357	Discontinued
0.6957	Remote Similarity	NPD3539	Phase 1
0.6951	Remote Similarity	NPD2354	Approved
0.6948	Remote Similarity	NPD2797	Approved
0.6936	Remote Similarity	NPD5537	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD4908	Phase 1
0.6914	Remote Similarity	NPD7229	Phase 3
0.6914	Remote Similarity	NPD3540	Phase 1
0.6911	Remote Similarity	NPD7696	Phase 3
0.6911	Remote Similarity	NPD7697	Approved
0.6911	Remote Similarity	NPD7698	Approved
0.6908	Remote Similarity	NPD422	Phase 1
0.6894	Remote Similarity	NPD4308	Phase 3
0.689	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.6885	Remote Similarity	NPD8150	Discontinued
0.6883	Remote Similarity	NPD3225	Approved
0.6879	Remote Similarity	NPD7095	Approved
0.6875	Remote Similarity	NPD7871	Phase 2
0.6875	Remote Similarity	NPD7870	Phase 2
0.686	Remote Similarity	NPD4288	Approved
0.686	Remote Similarity	NPD5977	Approved
0.686	Remote Similarity	NPD5978	Approved
0.6859	Remote Similarity	NPD5005	Approved
0.6859	Remote Similarity	NPD5006	Approved
0.6854	Remote Similarity	NPD7228	Approved
0.6851	Remote Similarity	NPD7549	Discontinued
0.6845	Remote Similarity	NPD4363	Phase 3
0.6845	Remote Similarity	NPD4360	Phase 2
0.6842	Remote Similarity	NPD6279	Approved

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