NPASS Compound

Structure

CID85233 OpenBabel06191715422D 29 31 0 0 0 0 0 0 0 0999 V2000 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 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 0.8660 2.5000 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 1.7321 0.0000 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 -5.1962 -2.0000 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 -3.4641 1.0000 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 -2.5981 1.5000 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 -3.4641 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 -1.7321 1.0000 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 -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 -6.9282 0.0000 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 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 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 22 2 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 29 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 18 20 2 0 0 0 0 18 29 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	402.13
Volume:	395.333
LogP:	2.888
LogD:	2.798
LogS:	-4.243
# Rotatable Bonds:	7
TPSA:	85.59
# H-Bond Aceptor:	8
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	8

MedChem Properties

QED Drug-Likeness Score:	0.594
Synthetic Accessibility Score:	2.45
Fsp3:	0.286
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:	-4.518
MDCK Permeability:	2.3837787011871114e-05
Pgp-inhibitor:	0.999
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	0.013
20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.087
Plasma Protein Binding (PPB):	68.59285736083984%
Volume Distribution (VD):	0.93
Pgp-substrate:	30.207332611083984%

ADMET: Metabolism

CYP1A2-inhibitor:	0.2
CYP1A2-substrate:	0.988
CYP2C19-inhibitor:	0.518
CYP2C19-substrate:	0.904
CYP2C9-inhibitor:	0.619
CYP2C9-substrate:	0.913
CYP2D6-inhibitor:	0.002
CYP2D6-substrate:	0.922
CYP3A4-inhibitor:	0.533
CYP3A4-substrate:	0.846

ADMET: Excretion

Clearance (CL):	4.605
Half-life (T1/2):	0.372

ADMET: Toxicity

hERG Blockers:	0.331
Human Hepatotoxicity (H-HT):	0.07
Drug-inuced Liver Injury (DILI):	0.915
AMES Toxicity:	0.202
Rat Oral Acute Toxicity:	0.326
Maximum Recommended Daily Dose:	0.02
Skin Sensitization:	0.23
Carcinogencity:	0.052
Eye Corrosion:	0.003
Eye Irritation:	0.043
Respiratory Toxicity:	0.031

Download Data

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

Natural Product: NPC85233

Natural Product ID:	NPC85233
*Common Name:**	Nobiletin
IUPAC Name:	2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
Synonyms:	NSC-76751
Standard InCHIKey:	MRIAQLRQZPPODS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
SMILES:	COc1ccc(cc1OC)c1cc(=O)c2c(c(c(c(c2o1)OC)OC)OC)OC
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL76447
PubChem CID:	72344
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]
NPO20633	Lansium domesticum	Species	Meliaceae	Eukaryota	n.a.	exocarp	n.a.	DOI[10.1021/jo00172a004]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10096857]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	fruit	n.a.	PMID[10606547]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	n.a.	fruit	n.a.	PMID[10606547]
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10606602]
NPO20633	Lansium domesticum	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12444710]
NPO25415	Pseudopterogorgia kallos	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[15128261]
NPO25294	Merulius incarnatus	Species	Meruliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16643059]
NPO5270	Citrus natsudaidai	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17689080]
NPO24744	Chloranthus tianmushanensis	Species	Chloranthaceae	Eukaryota	leaves	n.a.	n.a.	PMID[18357995]
NPO20633	Lansium domesticum	Species	Meliaceae	Eukaryota	seeds	n.a.	n.a.	PMID[19299148]
NPO24475	Aceriphyllum rossii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[19618898]
NPO20633	Lansium domesticum	Species	Meliaceae	Eukaryota	twigs	Xishuangbanna, Mengla County, Yunnan Province, China	2005-AUG	PMID[21401117]
NPO20633	Lansium domesticum	Species	Meliaceae	Eukaryota	n.a.	twig	n.a.	PMID[21401117]
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23186307]
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.	leaf	n.a.	PMID[24354205]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	twig	n.a.	PMID[24354205]
NPO22194	Kaempferia pulchra	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25919052]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29303577]
NPO20633	Lansium domesticum	Species	Meliaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[30335380]
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]
NPO41035	Rhus undulata	Species	Anacardiaceae	Eukaryota	Roots	n.a.	n.a.	PMID[6241941]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	Fruit	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	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]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO25443	Citrus reticulata	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]
NPO25359	Isodon kameba	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16308	Citrus wilsonii	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]
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19127	Citrus tankan	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25623	Taxodium mucronatum	Species	Cupressaceae	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]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15730	Citrus medica	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]
NPO2715	Murraya paniculata	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]
NPO25443	Citrus reticulata	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]
NPO25045	Senecio squalidus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16308	Citrus wilsonii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19127	Citrus tankan	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8148	Wrightia tomentosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15730	Citrus medica	Species	Rutaceae	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]
NPO27288	Citrus maxima	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]
NPO21771	Citrus trifoliata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12182	Murraya exotica	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]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25623	Taxodium mucronatum	Species	Cupressaceae	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]
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15730	Citrus medica	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]
NPO16308	Citrus wilsonii	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]
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19127	Citrus tankan	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]
NPO31311	Citrus reticulate	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7317	Citrus aurantium	Species	Rutaceae	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]
NPO5270	Citrus natsudaidai	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Title]
NPO25443	Citrus reticulata	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]
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]
NPO19787	Citrus sinensis	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]
NPO21771	Citrus trifoliata	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]
NPO15730	Citrus medica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16308	Citrus wilsonii	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]
NPO8148	Wrightia tomentosa	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7445	Pteris prolifera	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5940	Solanum fraxinifolium	Species	Solanaceae	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]
NPO25529	Bursaria spinosa	Species	Pittosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25415	Pseudopterogorgia kallos	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6714	Securidaca inappendiculata	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25699	Vitex madiensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24929	Aria pallescens	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25045	Senecio squalidus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23453	Pheidole pallidula	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27288	Citrus maxima	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25144	Artemisia monogyna	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28665	Sesbania punicea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19787	Citrus sinensis	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25291	Lactarius scrobiculatus	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24556	Bassia butyracea	Species	Abylidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24744	Chloranthus tianmushanensis	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21771	Citrus trifoliata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5270	Citrus natsudaidai	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26128	Clonostachys rosea	Species	Bionectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26042	Agnorhiza bolanderi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25294	Merulius incarnatus	Species	Meruliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25326	Dendrosenecio kilimanjari	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25187	Cladonia evansii	Species	Cladoniaceae	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]
NPO23805	Arnica nevadensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25234	Epaltes gariepina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20823	Stenostomum lucidum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7317	Citrus aurantium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19127	Citrus tankan	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14373	Gutierrezia spathulata	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]
NPO16308	Citrus wilsonii	Species	Rutaceae	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]
NPO22736	Drosera peltata	Species	Droseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1794	Ilex affinis	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25090	Araujia sericifera	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23567	Coccus fagi	Species	Coccidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24675	Quercus aegilops	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13883	Vernonia pooleae	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24640	Echinops amplexicaulis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20633	Lansium domesticum	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24218	Fusarium gibbosum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10082	Citrus unshiu	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7552	Alligator mississippiensis	Species	Alligatoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12182	Murraya exotica	Species	Rutaceae	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]
NPO2715	Murraya paniculata	Species	Rutaceae	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]
NPO22194	Kaempferia pulchra	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23963	Odixia angusta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24291	Rhizobium phaseoli	Species	Rhizobiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO24830	Prosopis glandulosa	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]
NPO25671	Gardenia fosbergii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10792	Deuterophoma tracheiphila	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO23691	Pyrosoma giganteum	Species	Pyrosomatidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15730	Citrus medica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25359	Isodon kameba	Species	Lamiaceae	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	NPC85233	Beverage (juice)	n.a.	0.203999992	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO19787	NPC85233	Beverage (juice)	n.a.	0.367419362	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO19787	NPC85233	Beverage (juice)	n.a.	0.317709684	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO19787	NPC85233	Beverage (juice)	n.a.	0.075142856	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
ED50	2
GI50	59
IC50	15
Others	31
Potency	39

Activity Type	# Activity
Cell Line	71
Individual Protein	41
NON-MOLECULAR	3
Organism	19
Others	10
Protein-Protein Interaction	2
SINGLE PROTEIN	1

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	=	40000.0	nM	PMID[568276]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	41500.0	nM	PMID[568277]
NPT116	Cell Line	HL-60	Homo sapiens	AC50	>	100000.0	nM	PMID[568277]
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Activity	=	30.0	%	PMID[568279]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	24000.0	nM	PMID[568281]
NPT520	Cell Line	3T3-L1	Mus musculus	IC50	=	50000.0	nM	PMID[568281]
NPT91	Cell Line	KB	Homo sapiens	ED50	=	3.0	ug ml-1	PMID[568282]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	19952.6	nM	PMID[568288]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	31622.8	nM	PMID[568289]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	22387.2	nM	PMID[568288]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	25118.9	nM	PMID[568290]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	25118.9	nM	PMID[568290]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	25118.9	nM	PMID[568288]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	89125.1	nM	PMID[568290]
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	31622.8	nM	PMID[568288]
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	Potency	=	1412.5	nM	PMID[568289]
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	11220.2	nM	PMID[568290]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	28183.8	nM	PMID[568288]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	11220.2	nM	PMID[568289]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	25118.9	nM	PMID[568288]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	4900.0	nM	PMID[568291]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	4400.0	nM	PMID[568291]
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[568288]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	501.2	nM	PMID[568290]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	25929.0	nM	PMID[568289]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	10.7	%	PMID[568293]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	12.6	%	PMID[568293]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	15.3	%	PMID[568293]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	-6.7	%	PMID[568293]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	14.1	%	PMID[568293]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	49888.45	nM	PMID[568296]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	41495.4	nM	PMID[568296]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	37325.02	nM	PMID[568296]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	47097.73	nM	PMID[568296]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	18323.14	nM	PMID[568296]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	24660.39	nM	PMID[568296]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	17258.38	nM	PMID[568296]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	18578.04	nM	PMID[568296]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[568296]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	61094.2	nM	PMID[568296]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[568296]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	36307.81	nM	PMID[568296]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	25176.77	nM	PMID[568296]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	24717.24	nM	PMID[568296]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	25234.81	nM	PMID[568296]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	44668.36	nM	PMID[568296]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	20323.57	nM	PMID[568296]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	29580.12	nM	PMID[568296]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	70957.78	nM	PMID[568296]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[568296]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[568296]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	34514.37	nM	PMID[568296]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	59703.53	nM	PMID[568296]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	50118.72	nM	PMID[568296]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	47533.52	nM	PMID[568296]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	28575.91	nM	PMID[568296]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	55847.02	nM	PMID[568296]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	39084.09	nM	PMID[568296]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	39810.72	nM	PMID[568296]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	27989.81	nM	PMID[568296]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	30060.76	nM	PMID[568296]
NPT457	Cell Line	BT-549	Homo sapiens	GI50	n.a.	62661.39	nM	PMID[568296]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	49431.07	nM	PMID[568296]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	32734.07	nM	PMID[568296]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	42756.29	nM	PMID[568296]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	30478.95	nM	PMID[568296]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	72443.6	nM	PMID[568296]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	26485.0	nM	PMID[568296]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	56234.13	nM	PMID[568296]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	66834.39	nM	PMID[568296]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	4864.07	nM	PMID[568296]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	61659.5	nM	PMID[568296]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	52844.53	nM	PMID[568296]
NPT396	Cell Line	T47D	Homo sapiens	GI50	n.a.	19543.39	nM	PMID[568296]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	25644.84	nM	PMID[568296]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	29444.22	nM	PMID[568296]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	45081.67	nM	PMID[568296]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	32508.73	nM	PMID[568296]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	49203.95	nM	PMID[568296]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	49888.45	nM	PMID[568296]
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	n.a.	21086.28	nM	PMID[568296]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	33496.54	nM	PMID[568296]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	65614.53	nM	PMID[568296]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	32136.61	nM	PMID[568296]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	91622.05	nM	PMID[568296]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[568296]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	34994.52	nM	PMID[568296]
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	n.a.	61517.69	nM	PMID[568296]
NPT622	Individual Protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Activity	=	40.0	%	PMID[568298]
NPT622	Individual Protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Activity	=	58.0	%	PMID[568298]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	14581.0	nM	PMID[568292]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	316.2	nM	PMID[568292]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	1778.3	nM	PMID[568292]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	10000.0	nM	PMID[568292]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	20596.2	nM	PMID[568288]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	23109.3	nM	PMID[568292]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	10322.5	nM	PMID[568292]
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency	n.a.	17782.8	nM	PMID[568292]
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[568290]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	0.01	ug.mL-1	PMID[568309]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	<	20.0	%	PMID[568280]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	43.0	%	PMID[568280]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED25	=	20.0	mg kg-1	PMID[568283]
NPT967	Individual Protein	Xanthine dehydrogenase	Homo sapiens	IC50	>	100000.0	nM	PMID[568284]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	100000.0	nM	PMID[568284]
NPT2	Others	Unspecified		IC50	=	10000.0	nM	PMID[568286]
NPT2	Others	Unspecified		Activity	=	340.0	%	PMID[568287]
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	39810.7	nM	PMID[568289]
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	39810.7	nM	PMID[568288]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	28183.8	nM	PMID[568289]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	28183.8	nM	PMID[568288]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	7943.3	nM	PMID[568290]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	28183.8	nM	PMID[568288]
NPT2	Others	Unspecified		Potency	n.a.	5173.5	nM	PMID[568292]
NPT2	Others	Unspecified		Potency	n.a.	25.9	nM	PMID[568289]
NPT2	Others	Unspecified		IC50	=	20900.0	nM	PMID[568294]
NPT2	Others	Unspecified		IC50	=	17000.0	nM	PMID[568294]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	104.2	nM	PMID[568289]
NPT2	Others	Unspecified		IC50	=	20900.0	nM	PMID[568295]
NPT2	Others	Unspecified		IC50	=	17000.0	nM	PMID[568295]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Activity	=	604.0	%	PMID[568299]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	11500.0	nM	PMID[568300]
NPT2	Others	Unspecified		Potency	n.a.	22387.2	nM	PMID[568292]
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	79432.8	nM	PMID[568292]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	ED50	=	5.6	umol/cm2	PMID[568302]
NPT2791	Organism	Citrus	Citrus	Activity	=	20.0	%	PMID[568303]
NPT2793	Organism	Phytophthora citrophthora	Phytophthora citrophthora	IC50	=	590000.0	nM	PMID[568303]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI	=	80.0	%	PMID[568304]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI	=	47.4	%	PMID[568304]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	550.09	%	PMID[568305]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	133.31	%	PMID[568305]
NPT2	Others	Unspecified		Potency	n.a.	35481.3	nM	PMID[568288]
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	Inhibition	=	56.0	%	PMID[568307]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-3.77	%	PMID[568308]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	10.21	%	PMID[568310]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.36	%	PMID[568311]
NPT20	Organism	Candida albicans	Candida albicans	Inhibition	=	7.12	%	PMID[568312]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	Inhibition	=	-2.3	%	PMID[568312]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	-1.7	%	PMID[568312]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	Inhibition	=	4.76	%	PMID[568312]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	15.83	%	PMID[568312]
NPT747	Organism	Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	=	16.27	%	PMID[568312]
NPT2922	Organism	Staphylococcus aureus subsp. aureus	Staphylococcus aureus subsp. aureus	Inhibition	=	13.24	%	PMID[568312]

☑ 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 NPC85233 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	528
0.1-0.2	2097
0.2-0.3	5467
0.3-0.4	11796
0.4-0.5	5241
0.5-0.6	4175
0.6-0.7	5648
0.7-0.8	4705
0.8-0.85	1755
0.85-0.9	851
0.9-0.95	365
0.95-1	69

Similarity Score	Similarity Level	Natural Product ID
0.9929	High Similarity	NPC106461
0.9929	High Similarity	NPC110639
0.9929	High Similarity	NPC215932
0.9929	High Similarity	NPC302408
0.9929	High Similarity	NPC283002
0.9929	High Similarity	NPC14958
0.9929	High Similarity	NPC40818
0.9858	High Similarity	NPC205522
0.9857	High Similarity	NPC165512
0.979	High Similarity	NPC201547
0.979	High Similarity	NPC259058
0.9786	High Similarity	NPC23955
0.972	High Similarity	NPC69752
0.972	High Similarity	NPC181250
0.9716	High Similarity	NPC136278
0.9714	High Similarity	NPC9966
0.9714	High Similarity	NPC70853
0.9655	High Similarity	NPC134677
0.965	High Similarity	NPC63256
0.965	High Similarity	NPC10304
0.9645	High Similarity	NPC113089
0.9643	High Similarity	NPC214919
0.9643	High Similarity	NPC124467
0.9643	High Similarity	NPC29536
0.9586	High Similarity	NPC226973
0.9586	High Similarity	NPC208043
0.9583	High Similarity	NPC238366
0.9524	High Similarity	NPC34725
0.9524	High Similarity	NPC276059
0.9524	High Similarity	NPC2476
0.9524	High Similarity	NPC138360
0.9524	High Similarity	NPC280339
0.9524	High Similarity	NPC4455
0.9524	High Similarity	NPC163780
0.9524	High Similarity	NPC241774
0.9524	High Similarity	NPC50715
0.9524	High Similarity	NPC227325
0.9524	High Similarity	NPC183597
0.9524	High Similarity	NPC128863
0.9524	High Similarity	NPC201136
0.9524	High Similarity	NPC146165
0.9524	High Similarity	NPC196439
0.9524	High Similarity	NPC167815
0.9524	High Similarity	NPC92659
0.9524	High Similarity	NPC122623
0.9517	High Similarity	NPC306821
0.951	High Similarity	NPC310259
0.951	High Similarity	NPC195919
0.951	High Similarity	NPC216314
0.951	High Similarity	NPC231013
0.951	High Similarity	NPC120924
0.9459	High Similarity	NPC178854
0.9459	High Similarity	NPC257277
0.9456	High Similarity	NPC145379
0.9456	High Similarity	NPC231018
0.9456	High Similarity	NPC69394
0.9456	High Similarity	NPC183878
0.9456	High Similarity	NPC86485
0.9456	High Similarity	NPC476289
0.9456	High Similarity	NPC276409
0.9456	High Similarity	NPC250822
0.9456	High Similarity	NPC47781
0.9456	High Similarity	NPC22519
0.9456	High Similarity	NPC186507
0.9456	High Similarity	NPC472408
0.9456	High Similarity	NPC176775
0.9456	High Similarity	NPC255350
0.9456	High Similarity	NPC75279
0.9456	High Similarity	NPC274327
0.9456	High Similarity	NPC160951
0.9452	High Similarity	NPC308451
0.9448	High Similarity	NPC328119
0.9444	High Similarity	NPC299923
0.9441	High Similarity	NPC471590
0.9433	High Similarity	NPC58229
0.9396	High Similarity	NPC93376
0.9396	High Similarity	NPC189179
0.9396	High Similarity	NPC75215
0.9396	High Similarity	NPC224137
0.9396	High Similarity	NPC227192
0.9392	High Similarity	NPC213622
0.9392	High Similarity	NPC32557
0.9392	High Similarity	NPC256612
0.9392	High Similarity	NPC20830
0.9392	High Similarity	NPC208197
0.9392	High Similarity	NPC189960
0.9388	High Similarity	NPC212678
0.9388	High Similarity	NPC83508
0.9388	High Similarity	NPC188203
0.9388	High Similarity	NPC162313
0.9388	High Similarity	NPC120163
0.9388	High Similarity	NPC241498
0.9388	High Similarity	NPC293183
0.9388	High Similarity	NPC275836
0.9388	High Similarity	NPC275722
0.9388	High Similarity	NPC292460
0.9388	High Similarity	NPC198826
0.9388	High Similarity	NPC187498
0.9388	High Similarity	NPC142540
0.9388	High Similarity	NPC57030
0.9388	High Similarity	NPC301323
0.9388	High Similarity	NPC239128
0.9388	High Similarity	NPC25270
0.9388	High Similarity	NPC71334
0.9388	High Similarity	NPC301123
0.9388	High Similarity	NPC166201
0.9388	High Similarity	NPC131624
0.9388	High Similarity	NPC100887
0.9388	High Similarity	NPC256283
0.9388	High Similarity	NPC222830
0.9388	High Similarity	NPC156222
0.9379	High Similarity	NPC195202
0.9379	High Similarity	NPC261548
0.9371	High Similarity	NPC182842
0.9371	High Similarity	NPC293201
0.9333	High Similarity	NPC261004
0.9333	High Similarity	NPC19687
0.9333	High Similarity	NPC105242
0.9333	High Similarity	NPC204854
0.9333	High Similarity	NPC4481
0.9333	High Similarity	NPC7846
0.9333	High Similarity	NPC104459
0.9333	High Similarity	NPC143828
0.9333	High Similarity	NPC152166
0.9333	High Similarity	NPC18607
0.9333	High Similarity	NPC22472
0.9333	High Similarity	NPC257914
0.9333	High Similarity	NPC176300
0.9333	High Similarity	NPC253634
0.9333	High Similarity	NPC191459
0.9333	High Similarity	NPC288669
0.9333	High Similarity	NPC238405
0.9333	High Similarity	NPC130894
0.9333	High Similarity	NPC9609
0.9333	High Similarity	NPC300943
0.9333	High Similarity	NPC115798
0.9333	High Similarity	NPC18772
0.9333	High Similarity	NPC25495
0.9329	High Similarity	NPC98661
0.9329	High Similarity	NPC247017
0.9329	High Similarity	NPC49824
0.9329	High Similarity	NPC474520
0.9324	High Similarity	NPC128961
0.9324	High Similarity	NPC246204
0.9324	High Similarity	NPC472915
0.9324	High Similarity	NPC280937
0.932	High Similarity	NPC474170
0.932	High Similarity	NPC474663
0.932	High Similarity	NPC474388
0.932	High Similarity	NPC198615
0.932	High Similarity	NPC472535
0.932	High Similarity	NPC117579
0.931	High Similarity	NPC12200
0.931	High Similarity	NPC33265
0.931	High Similarity	NPC62536
0.9267	High Similarity	NPC305663
0.9267	High Similarity	NPC78302
0.9267	High Similarity	NPC163524
0.9267	High Similarity	NPC235215
0.9267	High Similarity	NPC287979
0.9267	High Similarity	NPC176665
0.9267	High Similarity	NPC476981
0.9267	High Similarity	NPC7973
0.9267	High Similarity	NPC472438
0.9267	High Similarity	NPC203891
0.9267	High Similarity	NPC19097
0.9267	High Similarity	NPC110070
0.9267	High Similarity	NPC101830
0.9267	High Similarity	NPC29841
0.9267	High Similarity	NPC470402
0.9262	High Similarity	NPC201451
0.9262	High Similarity	NPC37392
0.9262	High Similarity	NPC26227
0.9262	High Similarity	NPC472909
0.9262	High Similarity	NPC44079
0.9257	High Similarity	NPC39732
0.9257	High Similarity	NPC60972
0.9252	High Similarity	NPC177839
0.9252	High Similarity	NPC219330
0.9252	High Similarity	NPC50728
0.9252	High Similarity	NPC184136
0.9252	High Similarity	NPC166753
0.9252	High Similarity	NPC29056
0.9247	High Similarity	NPC476342
0.9231	High Similarity	NPC185607
0.922	High Similarity	NPC44573
0.9205	High Similarity	NPC190487
0.9205	High Similarity	NPC193842
0.9205	High Similarity	NPC154304
0.92	High Similarity	NPC266960
0.92	High Similarity	NPC292107
0.92	High Similarity	NPC245546
0.92	High Similarity	NPC55619
0.92	High Similarity	NPC268161
0.92	High Similarity	NPC200388
0.92	High Similarity	NPC43243
0.92	High Similarity	NPC100916
0.92	High Similarity	NPC303255
0.92	High Similarity	NPC472916
0.92	High Similarity	NPC180340

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 NPC85233 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	457
0.1-0.2	1034
0.2-0.3	1809
0.3-0.4	2747
0.4-0.5	1699
0.5-0.6	916
0.6-0.7	343
0.7-0.8	102
0.8-0.85	25
0.85-0.9	13
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9456	High Similarity	NPD2801	Approved
0.9133	High Similarity	NPD3817	Phase 2
0.902	High Similarity	NPD5494	Approved
0.8874	High Similarity	NPD1934	Approved
0.8844	High Similarity	NPD1511	Approved
0.875	High Similarity	NPD2796	Approved
0.8725	High Similarity	NPD1512	Approved
0.8701	High Similarity	NPD3882	Suspended
0.8693	High Similarity	NPD2393	Clinical (unspecified phase)
0.8599	High Similarity	NPD1247	Approved
0.8562	High Similarity	NPD3818	Discontinued
0.8553	High Similarity	NPD6168	Clinical (unspecified phase)
0.8553	High Similarity	NPD6167	Clinical (unspecified phase)
0.8553	High Similarity	NPD6166	Phase 2
0.8533	High Similarity	NPD4378	Clinical (unspecified phase)
0.8528	High Similarity	NPD4338	Clinical (unspecified phase)
0.8509	High Similarity	NPD7054	Approved
0.8491	Intermediate Similarity	NPD3926	Phase 2
0.8457	Intermediate Similarity	NPD7472	Approved
0.8397	Intermediate Similarity	NPD5402	Approved
0.8344	Intermediate Similarity	NPD6799	Approved
0.8344	Intermediate Similarity	NPD7074	Phase 3
0.8313	Intermediate Similarity	NPD6232	Discontinued
0.8303	Intermediate Similarity	NPD7808	Phase 3
0.8301	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.8293	Intermediate Similarity	NPD6797	Phase 2
0.8272	Intermediate Similarity	NPD7473	Discontinued
0.8258	Intermediate Similarity	NPD4380	Phase 2
0.8242	Intermediate Similarity	NPD7251	Discontinued
0.8239	Intermediate Similarity	NPD919	Approved
0.8228	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.8217	Intermediate Similarity	NPD7819	Suspended
0.8188	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8188	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8176	Intermediate Similarity	NPD1510	Phase 2
0.817	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8153	Intermediate Similarity	NPD6801	Discontinued
0.8133	Intermediate Similarity	NPD1549	Phase 2
0.8101	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8063	Intermediate Similarity	NPD7075	Discontinued
0.8061	Intermediate Similarity	NPD5844	Phase 1
0.8027	Intermediate Similarity	NPD1240	Approved
0.8025	Intermediate Similarity	NPD6599	Discontinued
0.7975	Intermediate Similarity	NPD7411	Suspended
0.7973	Intermediate Similarity	NPD1933	Approved
0.7949	Intermediate Similarity	NPD5403	Approved
0.7949	Intermediate Similarity	NPD920	Approved
0.7937	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7935	Intermediate Similarity	NPD5401	Approved
0.7933	Intermediate Similarity	NPD3748	Approved
0.7919	Intermediate Similarity	NPD1607	Approved
0.7895	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7875	Intermediate Similarity	NPD1465	Phase 2
0.7852	Intermediate Similarity	NPD447	Suspended
0.7844	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.7843	Intermediate Similarity	NPD1243	Approved
0.7821	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7805	Intermediate Similarity	NPD6959	Discontinued
0.7785	Intermediate Similarity	NPD943	Approved
0.777	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7763	Intermediate Similarity	NPD2935	Discontinued
0.7755	Intermediate Similarity	NPD6832	Phase 2
0.7751	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD3750	Approved
0.7616	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7613	Intermediate Similarity	NPD2800	Approved
0.7605	Intermediate Similarity	NPD5242	Approved
0.7602	Intermediate Similarity	NPD6559	Discontinued
0.759	Intermediate Similarity	NPD7199	Phase 2
0.7568	Intermediate Similarity	NPD3018	Phase 2
0.756	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD5536	Phase 2
0.7533	Intermediate Similarity	NPD2313	Discontinued
0.7532	Intermediate Similarity	NPD1551	Phase 2
0.7532	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7531	Intermediate Similarity	NPD6385	Approved
0.7531	Intermediate Similarity	NPD6386	Approved
0.7517	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD3226	Approved
0.7515	Intermediate Similarity	NPD3749	Approved
0.75	Intermediate Similarity	NPD2654	Approved
0.75	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD5353	Approved
0.75	Intermediate Similarity	NPD230	Phase 1
0.7484	Intermediate Similarity	NPD2532	Approved
0.7484	Intermediate Similarity	NPD2533	Approved
0.7484	Intermediate Similarity	NPD2534	Approved
0.7468	Intermediate Similarity	NPD2799	Discontinued
0.7466	Intermediate Similarity	NPD2981	Phase 2
0.7456	Intermediate Similarity	NPD2403	Approved
0.7455	Intermediate Similarity	NPD7768	Phase 2
0.7453	Intermediate Similarity	NPD1653	Approved
0.7452	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.745	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.744	Intermediate Similarity	NPD3787	Discontinued
0.7434	Intermediate Similarity	NPD1613	Approved
0.7434	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7418	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD2983	Phase 2
0.7415	Intermediate Similarity	NPD2982	Phase 2
0.7401	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7383	Intermediate Similarity	NPD2798	Approved
0.7378	Intermediate Similarity	NPD6844	Discontinued
0.7378	Intermediate Similarity	NPD37	Approved
0.7372	Intermediate Similarity	NPD2344	Approved
0.7372	Intermediate Similarity	NPD2346	Discontinued
0.7368	Intermediate Similarity	NPD3751	Discontinued
0.7355	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7353	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD3027	Phase 3
0.7349	Intermediate Similarity	NPD4967	Phase 2
0.7349	Intermediate Similarity	NPD4965	Approved
0.7349	Intermediate Similarity	NPD4966	Approved
0.7342	Intermediate Similarity	NPD4628	Phase 3
0.7341	Intermediate Similarity	NPD5953	Discontinued
0.7338	Intermediate Similarity	NPD6651	Approved
0.7329	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7315	Intermediate Similarity	NPD3266	Approved
0.7315	Intermediate Similarity	NPD3267	Approved
0.7308	Intermediate Similarity	NPD6100	Approved
0.7308	Intermediate Similarity	NPD6099	Approved
0.7296	Intermediate Similarity	NPD6190	Approved
0.7262	Intermediate Similarity	NPD6234	Discontinued
0.726	Intermediate Similarity	NPD17	Approved
0.7257	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.723	Intermediate Similarity	NPD3972	Approved
0.7225	Intermediate Similarity	NPD7286	Phase 2
0.7222	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD9494	Approved
0.7208	Intermediate Similarity	NPD4307	Phase 2
0.7205	Intermediate Similarity	NPD7390	Discontinued
0.72	Intermediate Similarity	NPD1203	Approved
0.719	Intermediate Similarity	NPD1296	Phase 2
0.719	Intermediate Similarity	NPD3268	Approved
0.7188	Intermediate Similarity	NPD2309	Approved
0.7181	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD1019	Discontinued
0.7152	Intermediate Similarity	NPD1471	Phase 3
0.7143	Intermediate Similarity	NPD6233	Phase 2
0.7143	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7135	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7134	Intermediate Similarity	NPD7033	Discontinued
0.7133	Intermediate Similarity	NPD1241	Discontinued
0.7133	Intermediate Similarity	NPD5283	Phase 1
0.7123	Intermediate Similarity	NPD1548	Phase 1
0.7114	Intermediate Similarity	NPD1608	Approved
0.7114	Intermediate Similarity	NPD9717	Approved
0.7102	Intermediate Similarity	NPD7685	Pre-registration
0.7099	Intermediate Similarity	NPD4357	Discontinued
0.7095	Intermediate Similarity	NPD8434	Phase 2
0.7089	Intermediate Similarity	NPD3539	Phase 1
0.7086	Intermediate Similarity	NPD2797	Approved
0.7059	Intermediate Similarity	NPD4908	Phase 1
0.7055	Intermediate Similarity	NPD3146	Approved
0.7055	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7047	Intermediate Similarity	NPD422	Phase 1
0.7044	Intermediate Similarity	NPD3540	Phase 1
0.7035	Intermediate Similarity	NPD7229	Phase 3
0.7025	Intermediate Similarity	NPD4308	Phase 3
0.702	Intermediate Similarity	NPD3225	Approved
0.7019	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD5977	Approved
0.6982	Remote Similarity	NPD5978	Approved
0.6982	Remote Similarity	NPD4288	Approved
0.6975	Remote Similarity	NPD3887	Approved
0.6973	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD7228	Approved
0.6968	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6968	Remote Similarity	NPD5005	Approved
0.6968	Remote Similarity	NPD5006	Approved
0.6968	Remote Similarity	NPD6798	Discontinued
0.6968	Remote Similarity	NPD411	Approved
0.6966	Remote Similarity	NPD7549	Discontinued
0.6964	Remote Similarity	NPD6280	Approved
0.6964	Remote Similarity	NPD6279	Approved
0.6959	Remote Similarity	NPD9268	Approved
0.6957	Remote Similarity	NPD1652	Phase 2
0.6957	Remote Similarity	NPD4360	Phase 2
0.6957	Remote Similarity	NPD4363	Phase 3
0.6952	Remote Similarity	NPD6782	Approved
0.6952	Remote Similarity	NPD6780	Approved
0.6952	Remote Similarity	NPD6777	Approved
0.6952	Remote Similarity	NPD6781	Approved
0.6952	Remote Similarity	NPD6778	Approved
0.6952	Remote Similarity	NPD6779	Approved
0.6952	Remote Similarity	NPD6776	Approved
0.6951	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6937	Remote Similarity	NPD2353	Approved
0.6936	Remote Similarity	NPD5710	Approved
0.6936	Remote Similarity	NPD5711	Approved
0.6933	Remote Similarity	NPD1610	Phase 2
0.6927	Remote Similarity	NPD8313	Approved
0.6927	Remote Similarity	NPD8312	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