NPASS Compound

Structure

CID309399 OpenBabel06191716122D 22 24 0 0 1 0 0 0 0 0999 V2000 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 -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 3.4641 2.0000 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 4.3301 1.5000 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 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 6 0 0 0 17 19 1 6 0 0 0 17 20 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 3 1 6 0 0 0 20 4 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	302.22
Volume:	338.478
LogP:	4.372
LogD:	3.758
LogS:	-3.973
# Rotatable Bonds:	2
TPSA:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	2

MedChem Properties

QED Drug-Likeness Score:	0.76
Synthetic Accessibility Score:	4.171
Fsp3:	0.75
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
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:	-5.083
MDCK Permeability:	2.6588133550831117e-05
Pgp-inhibitor:	0.007
Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.004
20% Bioavailability (F20%):	0.108
30% Bioavailability (F30%):	0.057

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.04
Plasma Protein Binding (PPB):	98.51874542236328%
Volume Distribution (VD):	0.578
Pgp-substrate:	2.164482593536377%

ADMET: Metabolism

CYP1A2-inhibitor:	0.045
CYP1A2-substrate:	0.614
CYP2C19-inhibitor:	0.032
CYP2C19-substrate:	0.866
CYP2C9-inhibitor:	0.387
CYP2C9-substrate:	0.907
CYP2D6-inhibitor:	0.015
CYP2D6-substrate:	0.174
CYP3A4-inhibitor:	0.246
CYP3A4-substrate:	0.325

ADMET: Excretion

Clearance (CL):	0.925
Half-life (T1/2):	0.679

ADMET: Toxicity

hERG Blockers:	0.02
Human Hepatotoxicity (H-HT):	0.583
Drug-inuced Liver Injury (DILI):	0.022
AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.024
Maximum Recommended Daily Dose:	0.904
Skin Sensitization:	0.947
Carcinogencity:	0.091
Eye Corrosion:	0.92
Eye Irritation:	0.976
Respiratory Toxicity:	0.817

Download Data

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

Natural Product: NPC309399

Natural Product ID:	NPC309399
*Common Name:**	Abietic Acid
IUPAC Name:	(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
Synonyms:	Abietic Acid
Standard InCHIKey:	RSWGJHLUYNHPMX-ONCXSQPRSA-N
Standard InCHI:	InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1
SMILES:	CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL71893
PubChem CID:	10569
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids

*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
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jep.2005.01.054]
NPO17839	Machaerium mucronulatum	Species	Dolichopodidae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(00)94598-9]
NPO27604	Erythrina burttii	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	DOI[10.1016/S0031-9422(01)00459-9]
NPO25454	Plumbago europaea	Species	Plumbaginaceae	Eukaryota	n.a.	root	n.a.	DOI[10.2225/vol5-issue3-fulltext-4]
NPO21179	Streptomyces griseoaurantiacus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[10048567]
NPO21302	Cladosporium herbarum	Species	Cladosporiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11325242]
NPO27847	Suillus granulatus	Species	Suillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11575963]
NPO7174	Callyspongia truncata	Species	Callyspongiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[12088440]
NPO7174	Callyspongia truncata	Species	Callyspongiidae	Eukaryota	n.a.	n.a.	n.a.	PMID[12713420]
NPO27604	Erythrina burttii	Species	Fabaceae	Eukaryota	n.a.	stem	n.a.	PMID[12770595]
NPO27847	Suillus granulatus	Species	Suillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1294697]
NPO7090	Ammi majus	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15009205]
NPO27878	Viola hondoensis	Species	Violaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[15356999]
NPO21302	Cladosporium herbarum	Species	Cladosporiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16038560]
NPO12068	Firmiana simplex	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16124753]
NPO2669	Bowdichia virgilioides	Species	Fabaceae	Eukaryota	n.a.	xylem	n.a.	PMID[16286304]
NPO28378	Kokoona ochracea	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1800637]
NPO2882	Abies georgei	Species	Pinaceae	Eukaryota	aerial parts	Zhongdian city, Yunnan Province of China	n.a.	PMID[20022253]
NPO21014	Brucea antidysenterica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2089121]
NPO1338	Arcangelisia gusanlung	Species	Menispermaceae	Eukaryota	n.a.	stem	n.a.	PMID[21500777]
NPO20443	Cratoxylum pruniflorum	Species	Hypericaceae	Eukaryota	roots	n.a.	n.a.	PMID[24940955]
NPO9604	Amycolatopsis lurida	Species	Pseudonocardiaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25323720]
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota	rhizomes	Liaoning province, China	2011-SEP	PMID[25927664]
NPO27847	Suillus granulatus	Species	Suillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2607355]
NPO16966	Leptospermum scoparium	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26731565]
NPO27847	Suillus granulatus	Species	Suillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2809609]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[28134521]
NPO18077	Liquidambar formosana	Species	Altingiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29019685]
NPO2669	Bowdichia virgilioides	Species	Fabaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[29182338]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31181920]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31418264]
NPO18983	Cleidion brevipetiolatum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31419126]
NPO12422	Pinus massoniana	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32100544]
NPO21014	Brucea antidysenterica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3379416]
NPO21014	Brucea antidysenterica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3443857]
NPO21014	Brucea antidysenterica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3760882]
NPO21014	Brucea antidysenterica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3841557]
NPO21014	Brucea antidysenterica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7288443]
NPO21014	Brucea antidysenterica	Species	Simaroubaceae	Eukaryota	n.a.	xylem	n.a.	PMID[8133299]
NPO21014	Brucea antidysenterica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8133299]
NPO28378	Kokoona ochracea	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8158155]
NPO28378	Kokoona ochracea	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8277307]
NPO21014	Brucea antidysenterica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8691212]
NPO22470	Corynebacterium glutamicum	Species	Corynebacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[Article]
NPO20443	Cratoxylum pruniflorum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	Stem Bark	n.a.	n.a.	Database[FooDB]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14149	Saccharina japonica	Species	Laminariaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO14149	Saccharina japonica	Species	Laminariaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28124	Tamarix gallica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27689	Mentha pulegium	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12422	Pinus massoniana	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20824	Ecklonia kurome	Species	Lessoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19127	Citrus tankan	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16293	Babylonia japonica	Species	Buccinidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13963	Laurencia elata	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21014	Brucea antidysenterica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27604	Erythrina burttii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2905	Tinospora hainanensis	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7090	Ammi majus	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18077	Liquidambar formosana	Species	Altingiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28378	Kokoona ochracea	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17385	Magnolia acuminata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12068	Firmiana simplex	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25454	Plumbago europaea	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18306	Juniperus thurifera	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14307	Rhizopus oryzae	Species	Rhizopodaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14888	Pelargonium x hortorum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13963	Laurencia elata	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15358	Entandrophragma cylindricum	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20824	Ecklonia kurome	Species	Lessoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12068	Firmiana simplex	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7090	Ammi majus	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9947	Teucrium scorodonia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27604	Erythrina burttii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16293	Babylonia japonica	Species	Buccinidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28433	Russula queletii	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5764	Ophioglossum vulgatum	Species	Ophioglossaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14149	Saccharina japonica	Species	Laminariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17385	Magnolia acuminata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2905	Tinospora hainanensis	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21014	Brucea antidysenterica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27689	Mentha pulegium	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19127	Citrus tankan	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18077	Liquidambar formosana	Species	Altingiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25454	Plumbago europaea	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12422	Pinus massoniana	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17831	Millettia racemosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28378	Kokoona ochracea	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28124	Tamarix gallica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18306	Juniperus thurifera	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7090	Ammi majus	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9138	Syzygium cumini	Species	Myrtaceae	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]
NPO12422	Pinus massoniana	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18077	Liquidambar formosana	Species	Altingiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12068	Firmiana simplex	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17385	Magnolia acuminata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20824	Ecklonia kurome	Species	Lessoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12422	Pinus massoniana	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14149	Saccharina japonica	Species	Laminariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18077	Liquidambar formosana	Species	Altingiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17802	Simmondsia chinensis	Species	Simmondsiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21014	Brucea antidysenterica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16653	Matteuccia struthiopteris	Species	Onocleaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25454	Plumbago europaea	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17596	Ficus maxima	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21938	Coleus carnosus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28321	Cortinellus berkeleyanus	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO22530	Vigna luteola	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3746	Hesperocyparis nevadensis	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23194	Berberis beaniana	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28253	Ceratiomyxa fruticulosa	Species	Ceratiomyxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21894	Psychotria granadensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4094	Aspergillus ruber	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18377	Chaetomium retardatum	Species	Chaetomiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17718	Artemisia schmidtiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10712	Tabebuia rosea	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18881	Loropetalum chinense	Species	Hamamelidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7174	Callyspongia truncata	Species	Callyspongiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27681	Mikania grazielae	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15608	Tanacetum santolina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27350	Scytalidium uredinicola	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15358	Entandrophragma cylindricum	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28378	Kokoona ochracea	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1255	Waitzia acuminata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18847	Copaifera paupera	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21689	Titanotrichum oldhamii	Species	Gesneriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21179	Streptomyces griseoaurantiacus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO18520	Helipterum strictum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12068	Firmiana simplex	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18575	Ochtodes crockeri	Species	Rhizophyllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28168	Armina maculata	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16927	Erodendrum neriifolium	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO19127	Citrus tankan	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18061	Anacystis cyanea	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO27878	Viola hondoensis	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12282	Parmelia conspersa	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11677	Lactobacillus acidophilus	Species	Lactobacillaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO20619	Ougeinia dalbergioides	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO23157	Wigandia kunthii	Species	Namaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28139	Umbilicaria pustulata	Species	Umbilicariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28499	Aethalium septicum	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO27334	Siphula roccellaeformis	Species	Icmadophilaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8140	Nauclea parva	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28568	Hippeastrum aulicum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21704	Papaver suaveolens	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18707	Allium ursinum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28049	Piper callosum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12422	Pinus massoniana	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28555	Adina trichotoma	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4037	Veronica anagallis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1338	Arcangelisia gusanlung	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9367	Jacobaea argunensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28208	Salvia dichroa	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28433	Russula queletii	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22470	Corynebacterium glutamicum	Species	Corynebacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO13594	Hippocratea indica	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9604	Amycolatopsis lurida	Species	Pseudonocardiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO28512	Astragalus glycyphyllos	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4266	Botryotrichum murorum	Species	Chaetomiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17275	Chamaemelum scariosum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20121	Afraegle paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5365	Tetradenia glauca	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5752	Pholas dactylus	Species	Pholadidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5764	Ophioglossum vulgatum	Species	Ophioglossaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12801	Aglaia meridionalis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17839	Machaerium mucronulatum	Species	Dolichopodidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18077	Liquidambar formosana	Species	Altingiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16829	Dunaliella acidophila	Species	Dunaliellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18983	Cleidion brevipetiolatum	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28191	Hardwickia pinnata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27894	Rubus pungens	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27861	Laggera aurita	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17190	Senecio erraticus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18792	Crotalaria lechnaultii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17152	Pittocaulon bombycophole	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28006	Pinus pumila	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21165	Phagnalon atlanticum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28074	Dianella revoluta	Species	Xanthorrhoeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16293	Babylonia japonica	Species	Buccinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6937	Xylaria hypoxylon	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27689	Mentha pulegium	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28174	Poterium sanguisorba	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16983	Persea obovatifolia	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12072	Escallonia philippiana	Species	Escalloniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1406	Centaurea zuccariniana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18173	Pyrocystis lunula	Species	Pyrocystaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28305	Daphnandra johnsonii	Species	Atherospermataceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19057	Lentinellus omphalodes	Species	Auriscalpiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9106	Pinus pithyusa	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20824	Ecklonia kurome	Species	Lessoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14888	Pelargonium x hortorum	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13308	Polycitor adriaticus	Species	Polycitoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15295	Polyachyrus sphaerocephalus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9947	Teucrium scorodonia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18242	Gleichenia glauca	Species	Gleicheniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17068	Talaromyces wortmanni	Species	Trichocomaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14307	Rhizopus oryzae	Species	Rhizopodaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3050	Cladonia pseudodidyma	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28061	Gyrothyra underwoodiana	Species	Gyrothyraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27847	Suillus granulatus	Species	Suillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28345	Cladanthus arabicus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18306	Juniperus thurifera	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6953.1	Aconitum sachalinense subsp. yezoense	Subspecies	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14149	Saccharina japonica	Species	Laminariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22968	Elaeocarpus serratus	Species	Elaeocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2669	Bowdichia virgilioides	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9535	Cortinarius basirubescens	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9138	Syzygium cumini	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17385	Magnolia acuminata	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19189	Brickellia pendula	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27480	Pinna muricata	Species	Pinnidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11603	Lathyrus macrorrhizus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21302	Cladosporium herbarum	Species	Cladosporiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27318	Sideritis lanata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27220	Centaurea cheiranthifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17831	Millettia racemosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17292	Asparagus racemosus	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15469	Myodocarpus gracilis	Species	Myodocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7807	Polyporus sulphureus	Species	Polyporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4844	Acacia simplicifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13963	Laurencia elata	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2905	Tinospora hainanensis	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28534	Athrixia elata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3463	Wrightia tinctoria	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22147	Goniothalamus macrophyllus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28330	Colchicum arenarium	Species	Colchicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27532	Lamprolobium fruticosum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8962	Cousinia canescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17709	Timonius kaniensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20443	Cratoxylum pruniflorum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28124	Tamarix gallica	Species	Tamaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28262	Marasmius graminum	Species	Marasmiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16966	Leptospermum scoparium	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20425	Epimedium macranthum	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19502	Squamopappus skutchii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7090	Ammi majus	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23272	Cassinia subtropica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8443	Uvaria microcarpa	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27604	Erythrina burttii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

☑ 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
GI50	59
IC50	11
Ki	2
MIC	5
Others	29
Potency	6

Activity Type	# Activity
Cell Line	67
Individual Protein	13
NON-MOLECULAR	7
Organism	19
Others	5
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	Inhibition	<	30.0	%	PMID[473089]
NPT165	Cell Line	HeLa	Homo sapiens	CC50	=	14.9	ug.mL-1	PMID[473092]
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	=	52.5	ug.mL-1	PMID[473092]
NPT165	Cell Line	HeLa	Homo sapiens	CC100	>	100.0	ug ml-1	PMID[473092]
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100.0	ug.mL-1	PMID[473093]
NPT114	Cell Line	LoVo	Homo sapiens	IC50	>	25.0	ug.mL-1	PMID[473093]
NPT1595	Individual Protein	Replicase polyprotein 1ab	SARS coronavirus	Inhibition	=	58.0	%	PMID[473095]
NPT1595	Individual Protein	Replicase polyprotein 1ab	SARS coronavirus	IC50	=	189100.0	nM	PMID[473095]
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	1995.3	nM	PMID[473096]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	19952.6	nM	PMID[473096]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[473096]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	62373.48	nM	PMID[473097]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	45289.76	nM	PMID[473097]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	53826.98	nM	PMID[473097]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	43651.58	nM	PMID[473097]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	37239.17	nM	PMID[473097]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	50466.13	nM	PMID[473097]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	70794.58	nM	PMID[473097]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	60534.09	nM	PMID[473097]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	66988.46	nM	PMID[473097]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	52966.34	nM	PMID[473097]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	49773.71	nM	PMID[473097]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	35727.28	nM	PMID[473097]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	40179.08	nM	PMID[473097]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	67764.15	nM	PMID[473097]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	50118.72	nM	PMID[473097]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	56885.29	nM	PMID[473097]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	75509.22	nM	PMID[473097]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	67142.89	nM	PMID[473097]
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	n.a.	48083.93	nM	PMID[473097]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	66374.31	nM	PMID[473097]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[473097]
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50	n.a.	59020.11	nM	PMID[473097]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	45814.19	nM	PMID[473097]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	45708.82	nM	PMID[473097]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	37844.26	nM	PMID[473097]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	67920.36	nM	PMID[473097]
NPT574	Cell Line	XF498	Homo sapiens	GI50	n.a.	73620.71	nM	PMID[473097]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	65313.06	nM	PMID[473097]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	46558.61	nM	PMID[473097]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	58613.82	nM	PMID[473097]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	59566.21	nM	PMID[473097]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	50933.09	nM	PMID[473097]
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	n.a.	63241.19	nM	PMID[473097]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	50582.47	nM	PMID[473097]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	55847.02	nM	PMID[473097]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	79983.43	nM	PMID[473097]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	45081.67	nM	PMID[473097]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	43351.09	nM	PMID[473097]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	69023.98	nM	PMID[473097]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	42559.84	nM	PMID[473097]
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50	n.a.	64268.77	nM	PMID[473097]
NPT576	Cell Line	DMS-114	Homo sapiens	GI50	n.a.	58884.37	nM	PMID[473097]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	81658.24	nM	PMID[473097]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	36307.81	nM	PMID[473097]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	46989.41	nM	PMID[473097]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	36224.3	nM	PMID[473097]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	57543.99	nM	PMID[473097]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	37844.26	nM	PMID[473097]
NPT577	Cell Line	RXF 631	Homo sapiens	GI50	n.a.	62805.84	nM	PMID[473097]
NPT578	Cell Line	SNB-78	Homo sapiens	GI50	n.a.	59703.53	nM	PMID[473097]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	56104.8	nM	PMID[473097]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	42854.85	nM	PMID[473097]
NPT579	Cell Line	DLD-1	Homo sapiens	GI50	n.a.	67920.36	nM	PMID[473097]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	49203.95	nM	PMID[473097]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	30060.76	nM	PMID[473097]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	59292.53	nM	PMID[473097]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	40271.7	nM	PMID[473097]
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	n.a.	62086.9	nM	PMID[473097]
NPT732	Cell Line	HOP-18	Homo sapiens	GI50	n.a.	74989.42	nM	PMID[473097]
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[473096]
NPT146	Cell Line	SK-OV-3	Homo sapiens	IC50	=	90400.0	nM	PMID[473103]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	>	100000.0	nM	PMID[473103]
NPT81	Cell Line	A549	Homo sapiens	IC50	>	100000.0	nM	PMID[473103]
NPT2826	Protein Family	Pyruvate dehydrogenase kinase	Homo sapiens	IC50	=	20000.0	nM	PMID[473087]
NPT32	Organism	Mus musculus	Mus musculus	Efficacy	=	45.0	%	PMID[473087]
NPT32	Organism	Mus musculus	Mus musculus	Efficacy	=	25.0	%	PMID[473087]
NPT32	Organism	Mus musculus	Mus musculus	Efficacy	=	42.0	%	PMID[473087]
NPT32	Organism	Mus musculus	Mus musculus	Efficacy	=	24.0	%	PMID[473087]
NPT32	Organism	Mus musculus	Mus musculus	Efficacy	=	22.0	%	PMID[473087]
NPT32	Organism	Mus musculus	Mus musculus	Efficacy	=	29.0	%	PMID[473087]
NPT167	Organism	Propionibacterium acnes	Propionibacterium acnes	MIC	=	25.0	ug.mL-1	PMID[473090]
NPT2	Others	Unspecified		Selectivity Index	=	3.5	n.a.	PMID[473092]
NPT2	Others	Unspecified		IC50	>	100.0	ug.mL-1	PMID[473093]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	25.0	ug.mL-1	PMID[473093]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	15101.4	nM	PMID[473096]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	33.77	%	PMID[473098]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	IC50	=	5248.07	nM	PMID[473098]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Ki	=	4080.0	nM	PMID[473098]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	7.365	%	PMID[473098]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	IC50	=	2691.53	nM	PMID[473098]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Ki	=	1470.0	nM	PMID[473098]
NPT834	Organism	Trametes versicolor	Trametes versicolor	Ratio	=	26.67	n.a.	PMID[473100]
NPT835	Organism	Gloeophyllum trabeum	Gloeophyllum trabeum	Ratio	=	36.36	n.a.	PMID[473100]
NPT834	Organism	Trametes versicolor	Trametes versicolor	log(ratio)	=	1.426	n.a.	PMID[473100]
NPT835	Organism	Gloeophyllum trabeum	Gloeophyllum trabeum	log(ratio)	=	1.561	n.a.	PMID[473100]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	GI	=	44.0	%	PMID[473102]
NPT19	Organism	Escherichia coli	Escherichia coli	GI	=	0.0	%	PMID[473102]
NPT20	Organism	Candida albicans	Candida albicans	GI	=	-53.0	%	PMID[473102]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC90	=	8.0	ug.mL-1	PMID[473102]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC90	=	31.0	ug.mL-1	PMID[473102]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC90	=	63.0	ug.mL-1	PMID[473102]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC90	=	4.0	ug.mL-1	PMID[473102]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	MIC90	=	16.0	ug.mL-1	PMID[473102]
NPT610	Others	Molecular identity unknown		MIC90	=	31.0	ug.mL-1	PMID[473102]
NPT610	Others	Molecular identity unknown		MIC90	=	63.0	ug.mL-1	PMID[473102]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	25.0	ug.mL-1	PMID[473104]
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	50.0	ug.mL-1	PMID[473104]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	50.0	ug.mL-1	PMID[473104]
NPT1209	Organism	Pseudomonas fluorescens	Pseudomonas fluorescens	MIC	=	25.0	ug.mL-1	PMID[473104]
NPT2	Others	Unspecified		Potency	n.a.	1.1	nM	PubChem BioAssay data set

☑ 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 NPC309399 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	161
0.1-0.2	983
0.2-0.3	5387
0.3-0.4	16287
0.4-0.5	9175
0.5-0.6	6574
0.6-0.7	3098
0.7-0.8	909
0.8-0.85	76
0.85-0.9	32
0.9-0.95	13
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9714	High Similarity	NPC301065
0.9306	High Similarity	NPC279666
0.9306	High Similarity	NPC192540
0.9178	High Similarity	NPC899
0.9178	High Similarity	NPC69143
0.9167	High Similarity	NPC161923
0.9167	High Similarity	NPC283908
0.9167	High Similarity	NPC183503
0.9167	High Similarity	NPC251970
0.9167	High Similarity	NPC476046
0.9167	High Similarity	NPC237591
0.9167	High Similarity	NPC241854
0.9167	High Similarity	NPC103958
0.9167	High Similarity	NPC3753
0.9155	High Similarity	NPC160817
0.9091	High Similarity	NPC69279
0.9091	High Similarity	NPC83569
0.9079	High Similarity	NPC142244
0.9054	High Similarity	NPC471897
0.9054	High Similarity	NPC107039
0.9054	High Similarity	NPC471899
0.9041	High Similarity	NPC476844
0.8933	High Similarity	NPC280654
0.8933	High Similarity	NPC260385
0.8933	High Similarity	NPC4827
0.8933	High Similarity	NPC110094
0.8919	High Similarity	NPC89294
0.8904	High Similarity	NPC306928
0.8846	High Similarity	NPC70834
0.8831	High Similarity	NPC201912
0.8831	High Similarity	NPC38350
0.8816	High Similarity	NPC196827
0.8816	High Similarity	NPC199595
0.8816	High Similarity	NPC274996
0.8816	High Similarity	NPC16394
0.8816	High Similarity	NPC231431
0.88	High Similarity	NPC165711
0.8784	High Similarity	NPC476795
0.8718	High Similarity	NPC260956
0.8701	High Similarity	NPC37038
0.8701	High Similarity	NPC104545
0.8684	High Similarity	NPC321514
0.8684	High Similarity	NPC189485
0.8684	High Similarity	NPC74410
0.8684	High Similarity	NPC179028
0.8667	High Similarity	NPC180886
0.8649	High Similarity	NPC213223
0.8608	High Similarity	NPC102197
0.859	High Similarity	NPC162632
0.859	High Similarity	NPC267691
0.859	High Similarity	NPC278459
0.859	High Similarity	NPC147066
0.859	High Similarity	NPC274050
0.859	High Similarity	NPC263272
0.859	High Similarity	NPC221647
0.859	High Similarity	NPC471898
0.8571	High Similarity	NPC327674
0.8571	High Similarity	NPC477371
0.8537	High Similarity	NPC24816
0.8537	High Similarity	NPC72397
0.8533	High Similarity	NPC201027
0.8514	High Similarity	NPC35656
0.8481	Intermediate Similarity	NPC73882
0.8481	Intermediate Similarity	NPC296367
0.8481	Intermediate Similarity	NPC251779
0.8481	Intermediate Similarity	NPC69101
0.8481	Intermediate Similarity	NPC15910
0.8462	Intermediate Similarity	NPC477057
0.8462	Intermediate Similarity	NPC26139
0.8434	Intermediate Similarity	NPC102414
0.8434	Intermediate Similarity	NPC77168
0.8434	Intermediate Similarity	NPC84271
0.84	Intermediate Similarity	NPC166797
0.8395	Intermediate Similarity	NPC76333
0.8395	Intermediate Similarity	NPC474537
0.8375	Intermediate Similarity	NPC310470
0.8375	Intermediate Similarity	NPC200752
0.8375	Intermediate Similarity	NPC49019
0.8354	Intermediate Similarity	NPC473420
0.8354	Intermediate Similarity	NPC225515
0.8354	Intermediate Similarity	NPC121984
0.8354	Intermediate Similarity	NPC327002
0.8354	Intermediate Similarity	NPC477372
0.8333	Intermediate Similarity	NPC474113
0.8333	Intermediate Similarity	NPC158846
0.8312	Intermediate Similarity	NPC61952
0.8312	Intermediate Similarity	NPC472300
0.8312	Intermediate Similarity	NPC97377
0.8293	Intermediate Similarity	NPC239685
0.8272	Intermediate Similarity	NPC477289
0.8272	Intermediate Similarity	NPC156981
0.8272	Intermediate Similarity	NPC96095
0.8267	Intermediate Similarity	NPC330659
0.8267	Intermediate Similarity	NPC36310
0.8267	Intermediate Similarity	NPC244708
0.8267	Intermediate Similarity	NPC161187
0.825	Intermediate Similarity	NPC133391
0.825	Intermediate Similarity	NPC238991
0.825	Intermediate Similarity	NPC320514
0.825	Intermediate Similarity	NPC302661
0.8235	Intermediate Similarity	NPC204341
0.8235	Intermediate Similarity	NPC301244
0.8228	Intermediate Similarity	NPC108955
0.8219	Intermediate Similarity	NPC290445
0.8219	Intermediate Similarity	NPC36616
0.8214	Intermediate Similarity	NPC161751
0.8214	Intermediate Similarity	NPC112454
0.8214	Intermediate Similarity	NPC474972
0.8214	Intermediate Similarity	NPC95246
0.8205	Intermediate Similarity	NPC59436
0.8205	Intermediate Similarity	NPC198240
0.8205	Intermediate Similarity	NPC239098
0.8193	Intermediate Similarity	NPC187376
0.8193	Intermediate Similarity	NPC71507
0.8193	Intermediate Similarity	NPC159046
0.8193	Intermediate Similarity	NPC233836
0.8171	Intermediate Similarity	NPC29447
0.8169	Intermediate Similarity	NPC234767
0.8158	Intermediate Similarity	NPC255168
0.8148	Intermediate Similarity	NPC105803
0.8148	Intermediate Similarity	NPC312480
0.8148	Intermediate Similarity	NPC168188
0.8148	Intermediate Similarity	NPC215893
0.8148	Intermediate Similarity	NPC477852
0.8148	Intermediate Similarity	NPC97913
0.8148	Intermediate Similarity	NPC167103
0.8148	Intermediate Similarity	NPC470015
0.8148	Intermediate Similarity	NPC477373
0.814	Intermediate Similarity	NPC152897
0.814	Intermediate Similarity	NPC66429
0.814	Intermediate Similarity	NPC263780
0.8125	Intermediate Similarity	NPC474955
0.8125	Intermediate Similarity	NPC55869
0.8101	Intermediate Similarity	NPC27817
0.8101	Intermediate Similarity	NPC192329
0.8072	Intermediate Similarity	NPC324063
0.8072	Intermediate Similarity	NPC73038
0.8072	Intermediate Similarity	NPC155011
0.8072	Intermediate Similarity	NPC325594
0.8072	Intermediate Similarity	NPC55309
0.8072	Intermediate Similarity	NPC262085
0.8072	Intermediate Similarity	NPC28252
0.8072	Intermediate Similarity	NPC82979
0.8049	Intermediate Similarity	NPC164577
0.8049	Intermediate Similarity	NPC472865
0.8049	Intermediate Similarity	NPC248758
0.8049	Intermediate Similarity	NPC165064
0.8046	Intermediate Similarity	NPC469406
0.8046	Intermediate Similarity	NPC80365
0.8023	Intermediate Similarity	NPC470036
0.8023	Intermediate Similarity	NPC174167
0.8	Intermediate Similarity	NPC2482
0.8	Intermediate Similarity	NPC235586
0.8	Intermediate Similarity	NPC474686
0.8	Intermediate Similarity	NPC91369
0.8	Intermediate Similarity	NPC36668
0.8	Intermediate Similarity	NPC118011
0.8	Intermediate Similarity	NPC267517
0.8	Intermediate Similarity	NPC476809
0.7976	Intermediate Similarity	NPC51700
0.7976	Intermediate Similarity	NPC102683
0.7976	Intermediate Similarity	NPC307426
0.7976	Intermediate Similarity	NPC171203
0.7976	Intermediate Similarity	NPC130577
0.7976	Intermediate Similarity	NPC18064
0.7976	Intermediate Similarity	NPC88716
0.7976	Intermediate Similarity	NPC474684
0.7976	Intermediate Similarity	NPC98442
0.7976	Intermediate Similarity	NPC242468
0.7976	Intermediate Similarity	NPC136548
0.7976	Intermediate Similarity	NPC293564
0.7976	Intermediate Similarity	NPC68160
0.7976	Intermediate Similarity	NPC142415
0.7976	Intermediate Similarity	NPC96496
0.7976	Intermediate Similarity	NPC173089
0.7976	Intermediate Similarity	NPC158141
0.7976	Intermediate Similarity	NPC142361
0.7976	Intermediate Similarity	NPC136948
0.7975	Intermediate Similarity	NPC471409
0.7975	Intermediate Similarity	NPC275494
0.7975	Intermediate Similarity	NPC169095
0.7973	Intermediate Similarity	NPC216460
0.7955	Intermediate Similarity	NPC162001
0.7955	Intermediate Similarity	NPC263347
0.7955	Intermediate Similarity	NPC222845
0.7955	Intermediate Similarity	NPC45324
0.7955	Intermediate Similarity	NPC171395
0.7952	Intermediate Similarity	NPC311702
0.7952	Intermediate Similarity	NPC123319
0.7952	Intermediate Similarity	NPC94531
0.7952	Intermediate Similarity	NPC474680
0.7949	Intermediate Similarity	NPC246445
0.7949	Intermediate Similarity	NPC92080
0.7927	Intermediate Similarity	NPC53733
0.7922	Intermediate Similarity	NPC46610
0.7922	Intermediate Similarity	NPC18819
0.7907	Intermediate Similarity	NPC175628
0.7907	Intermediate Similarity	NPC148414
0.7907	Intermediate Similarity	NPC46281
0.7907	Intermediate Similarity	NPC111585

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 NPC309399 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	159
0.1-0.2	1386
0.2-0.3	3869
0.3-0.4	2503
0.4-0.5	736
0.5-0.6	300
0.6-0.7	152
0.7-0.8	45
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8235	Intermediate Similarity	NPD5281	Approved
0.8235	Intermediate Similarity	NPD5284	Approved
0.8214	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.8072	Intermediate Similarity	NPD4694	Approved
0.8072	Intermediate Similarity	NPD5280	Approved
0.7857	Intermediate Similarity	NPD5279	Phase 3
0.7805	Intermediate Similarity	NPD3667	Approved
0.7805	Intermediate Similarity	NPD4223	Phase 3
0.7805	Intermediate Similarity	NPD4221	Approved
0.7778	Intermediate Similarity	NPD4695	Discontinued
0.7701	Intermediate Similarity	NPD5692	Phase 3
0.7701	Intermediate Similarity	NPD5207	Approved
0.7647	Intermediate Similarity	NPD5690	Phase 2
0.7619	Intermediate Similarity	NPD4786	Approved
0.7619	Intermediate Similarity	NPD3133	Approved
0.7619	Intermediate Similarity	NPD3666	Approved
0.7619	Intermediate Similarity	NPD4197	Approved
0.7619	Intermediate Similarity	NPD3665	Phase 1
0.7614	Intermediate Similarity	NPD7515	Phase 2
0.7614	Intermediate Similarity	NPD6411	Approved
0.7614	Intermediate Similarity	NPD5694	Approved
0.7614	Intermediate Similarity	NPD6050	Approved
0.7609	Intermediate Similarity	NPD6404	Discontinued
0.7556	Intermediate Similarity	NPD5695	Phase 3
0.7531	Intermediate Similarity	NPD3617	Approved
0.7529	Intermediate Similarity	NPD5329	Approved
0.7528	Intermediate Similarity	NPD6399	Phase 3
0.75	Intermediate Similarity	NPD4096	Approved
0.747	Intermediate Similarity	NPD4139	Approved
0.747	Intermediate Similarity	NPD4692	Approved
0.7468	Intermediate Similarity	NPD5733	Approved
0.7468	Intermediate Similarity	NPD4687	Approved
0.7444	Intermediate Similarity	NPD7748	Approved
0.7442	Intermediate Similarity	NPD3618	Phase 1
0.7442	Intermediate Similarity	NPD6684	Approved
0.7442	Intermediate Similarity	NPD4623	Approved
0.7442	Intermediate Similarity	NPD4690	Approved
0.7442	Intermediate Similarity	NPD4519	Discontinued
0.7442	Intermediate Similarity	NPD7334	Approved
0.7442	Intermediate Similarity	NPD7521	Approved
0.7442	Intermediate Similarity	NPD4688	Approved
0.7442	Intermediate Similarity	NPD7146	Approved
0.7442	Intermediate Similarity	NPD5205	Approved
0.7442	Intermediate Similarity	NPD6409	Approved
0.7442	Intermediate Similarity	NPD4138	Approved
0.7442	Intermediate Similarity	NPD4693	Phase 3
0.7442	Intermediate Similarity	NPD5330	Approved
0.7442	Intermediate Similarity	NPD4689	Approved
0.7442	Intermediate Similarity	NPD6098	Approved
0.7436	Intermediate Similarity	NPD5276	Approved
0.7386	Intermediate Similarity	NPD5764	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD6101	Approved
0.7356	Intermediate Similarity	NPD3573	Approved
0.7333	Intermediate Similarity	NPD5133	Approved
0.7283	Intermediate Similarity	NPD7614	Phase 1
0.7273	Intermediate Similarity	NPD4518	Approved
0.7273	Intermediate Similarity	NPD5737	Approved
0.7273	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5208	Approved
0.7273	Intermediate Similarity	NPD6672	Approved
0.7273	Intermediate Similarity	NPD6903	Approved
0.725	Intermediate Similarity	NPD4058	Approved
0.7241	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7209	Intermediate Similarity	NPD3668	Phase 3
0.7204	Intermediate Similarity	NPD6084	Phase 2
0.7204	Intermediate Similarity	NPD7902	Approved
0.7204	Intermediate Similarity	NPD6083	Phase 2
0.7191	Intermediate Similarity	NPD6673	Approved
0.7191	Intermediate Similarity	NPD6904	Approved
0.7191	Intermediate Similarity	NPD4753	Phase 2
0.7191	Intermediate Similarity	NPD5328	Approved
0.7191	Intermediate Similarity	NPD6080	Approved
0.7179	Intermediate Similarity	NPD4137	Phase 3
0.7176	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7174	Intermediate Similarity	NPD5654	Approved
0.716	Intermediate Similarity	NPD8039	Approved
0.7128	Intermediate Similarity	NPD5696	Approved
0.7126	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD4691	Approved
0.7089	Intermediate Similarity	NPD4747	Approved
0.7051	Intermediate Similarity	NPD3621	Clinical (unspecified phase)
0.7033	Intermediate Similarity	NPD6079	Approved
0.7033	Intermediate Similarity	NPD5693	Phase 1
0.7024	Intermediate Similarity	NPD4195	Approved
0.7021	Intermediate Similarity	NPD5959	Approved
0.7013	Intermediate Similarity	NPD4224	Phase 2
0.7	Intermediate Similarity	NPD4243	Approved
0.6957	Remote Similarity	NPD5779	Approved
0.6957	Remote Similarity	NPD5778	Approved
0.6957	Remote Similarity	NPD4202	Approved
0.6882	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD6001	Approved
0.6882	Remote Similarity	NPD7900	Approved
0.6867	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD4785	Approved
0.6829	Remote Similarity	NPD4784	Approved
0.6809	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD4629	Approved
0.6809	Remote Similarity	NPD5210	Approved
0.6795	Remote Similarity	NPD7331	Phase 2
0.6761	Remote Similarity	NPD3172	Approved
0.6747	Remote Similarity	NPD7339	Approved
0.6747	Remote Similarity	NPD5275	Approved
0.6747	Remote Similarity	NPD4190	Phase 3
0.6747	Remote Similarity	NPD6942	Approved
0.6737	Remote Similarity	NPD4697	Phase 3
0.6737	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6737	Remote Similarity	NPD5222	Approved
0.6737	Remote Similarity	NPD5221	Approved
0.6737	Remote Similarity	NPD7732	Phase 3
0.6711	Remote Similarity	NPD4194	Approved
0.6711	Remote Similarity	NPD4192	Approved
0.6711	Remote Similarity	NPD4193	Approved
0.6711	Remote Similarity	NPD4191	Approved
0.6705	Remote Similarity	NPD3527	Clinical (unspecified phase)
0.6705	Remote Similarity	NPD4788	Approved
0.67	Remote Similarity	NPD6402	Approved
0.67	Remote Similarity	NPD5739	Approved
0.67	Remote Similarity	NPD7128	Approved
0.67	Remote Similarity	NPD6675	Approved
0.6667	Remote Similarity	NPD857	Phase 3
0.6667	Remote Similarity	NPD4755	Approved
0.6667	Remote Similarity	NPD8035	Phase 2
0.6667	Remote Similarity	NPD3196	Approved
0.6667	Remote Similarity	NPD8034	Phase 2
0.6667	Remote Similarity	NPD5173	Approved
0.6667	Remote Similarity	NPD3195	Phase 2
0.6667	Remote Similarity	NPD3194	Approved
0.6667	Remote Similarity	NPD7341	Phase 2
0.6667	Remote Similarity	NPD4266	Approved
0.6634	Remote Similarity	NPD5701	Approved
0.6634	Remote Similarity	NPD5697	Approved
0.6628	Remote Similarity	NPD7645	Phase 2
0.6627	Remote Similarity	NPD6924	Approved
0.6627	Remote Similarity	NPD6926	Approved
0.6598	Remote Similarity	NPD7638	Approved
0.6596	Remote Similarity	NPD1088	Approved
0.6585	Remote Similarity	NPD6081	Approved
0.6569	Remote Similarity	NPD6881	Approved
0.6569	Remote Similarity	NPD7320	Approved
0.6569	Remote Similarity	NPD6899	Approved
0.6569	Remote Similarity	NPD6011	Approved
0.6556	Remote Similarity	NPD1694	Approved
0.6552	Remote Similarity	NPD8259	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD8264	Approved
0.6531	Remote Similarity	NPD5286	Approved
0.6531	Remote Similarity	NPD4700	Approved
0.6531	Remote Similarity	NPD5285	Approved
0.6531	Remote Similarity	NPD4696	Approved
0.6531	Remote Similarity	NPD7640	Approved
0.6531	Remote Similarity	NPD7639	Approved
0.6526	Remote Similarity	NPD5122	Clinical (unspecified phase)
0.6512	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6505	Remote Similarity	NPD6372	Approved
0.6505	Remote Similarity	NPD6014	Approved
0.6505	Remote Similarity	NPD6012	Approved
0.6505	Remote Similarity	NPD6013	Approved
0.6505	Remote Similarity	NPD6373	Approved
0.6471	Remote Similarity	NPD6933	Approved
0.6465	Remote Similarity	NPD5223	Approved
0.6442	Remote Similarity	NPD6883	Approved
0.6442	Remote Similarity	NPD7290	Approved
0.6442	Remote Similarity	NPD7102	Approved
0.6429	Remote Similarity	NPD6113	Clinical (unspecified phase)
0.64	Remote Similarity	NPD5091	Approved
0.64	Remote Similarity	NPD5226	Approved
0.64	Remote Similarity	NPD5224	Approved
0.64	Remote Similarity	NPD4633	Approved
0.64	Remote Similarity	NPD5225	Approved
0.64	Remote Similarity	NPD5211	Phase 2
0.6383	Remote Similarity	NPD1090	Approved
0.6383	Remote Similarity	NPD1089	Approved
0.6383	Remote Similarity	NPD1086	Approved
0.6381	Remote Similarity	NPD6847	Approved
0.6381	Remote Similarity	NPD6617	Approved
0.6381	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6381	Remote Similarity	NPD6869	Approved
0.6381	Remote Similarity	NPD6650	Approved
0.6381	Remote Similarity	NPD8130	Phase 1
0.6381	Remote Similarity	NPD6649	Approved
0.6364	Remote Similarity	NPD7525	Registered
0.6353	Remote Similarity	NPD3702	Approved
0.6341	Remote Similarity	NPD6923	Approved
0.6341	Remote Similarity	NPD6922	Approved
0.6337	Remote Similarity	NPD6052	Approved
0.6337	Remote Similarity	NPD5175	Approved
0.6337	Remote Similarity	NPD5174	Approved
0.6337	Remote Similarity	NPD4754	Approved
0.6321	Remote Similarity	NPD6882	Approved
0.6321	Remote Similarity	NPD8297	Approved
0.6316	Remote Similarity	NPD7637	Suspended
0.6316	Remote Similarity	NPD287	Approved
0.6311	Remote Similarity	NPD6412	Phase 2
0.6292	Remote Similarity	NPD8028	Phase 2
0.6279	Remote Similarity	NPD6117	Approved
0.6277	Remote Similarity	NPD5346	Phase 2
0.6277	Remote Similarity	NPD800	Approved
0.6277	Remote Similarity	NPD5347	Phase 2
0.6277	Remote Similarity	NPD6051	Approved
0.6275	Remote Similarity	NPD5141	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