NPASS Compound

Structure

CID161187 OpenBabel06191715532D 22 25 0 0 1 0 0 0 0 0999 V2000 2.0156 -0.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -0.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8132 2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 -0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 -1.2873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4864 0.8581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7432 -0.4291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6459 2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2295 1.2872 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 -2.2296 2.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4785 2.0082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 5 1 6 0 0 0 15 18 1 1 0 0 0 15 19 1 0 0 0 0 16 18 1 1 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 2 1 1 0 0 0 19 3 1 6 0 0 0 20 10 1 1 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	302.22
Volume:	332.558
LogP:	4.542
LogD:	3.582
LogS:	-4.363
# Rotatable Bonds:	1
TPSA:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	2

MedChem Properties

QED Drug-Likeness Score:	0.689
Synthetic Accessibility Score:	5.468
Fsp3:	0.85
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:	-5.423
MDCK Permeability:	7.937939699331764e-06
Pgp-inhibitor:	0.01
Pgp-substrate:	0.0
Human Intestinal Absorption (HIA):	0.003
20% Bioavailability (F20%):	0.316
30% Bioavailability (F30%):	0.927

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.211
Plasma Protein Binding (PPB):	90.509521484375%
Volume Distribution (VD):	0.361
Pgp-substrate:	6.932397842407227%

ADMET: Metabolism

CYP1A2-inhibitor:	0.016
CYP1A2-substrate:	0.429
CYP2C19-inhibitor:	0.017
CYP2C19-substrate:	0.737
CYP2C9-inhibitor:	0.087
CYP2C9-substrate:	0.147
CYP2D6-inhibitor:	0.009
CYP2D6-substrate:	0.272
CYP3A4-inhibitor:	0.369
CYP3A4-substrate:	0.118

ADMET: Excretion

Clearance (CL):	0.898
Half-life (T1/2):	0.232

ADMET: Toxicity

hERG Blockers:	0.03
Human Hepatotoxicity (H-HT):	0.604
Drug-inuced Liver Injury (DILI):	0.067
AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.06
Maximum Recommended Daily Dose:	0.65
Skin Sensitization:	0.337
Carcinogencity:	0.451
Eye Corrosion:	0.149
Eye Irritation:	0.253
Respiratory Toxicity:	0.896

Download Data

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

Natural Product: NPC161187

Natural Product ID:	NPC161187
*Common Name:**	Kaurenoic Acid
IUPAC Name:	n.a.
Synonyms:	Kauren-19-Oic Acid; Kaurenoic Acid
Standard InCHIKey:	NIKHGUQULKYIGE-OTCXFQBHSA-N
Standard InCHI:	InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1
SMILES:	C=C1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL489140
PubChem CID:	73062
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids [CHEMONTID:0003782] Kaurane 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
NPO18113	Crinum bulbispermum	Species	Amaryllidaceae	Eukaryota	n.a.	bulb	n.a.	DOI[10.1016/S0031-9422(00)00184-9]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	stem wood	n.a.	DOI[10.1021/np100247r]
NPO9632	Annona reticulata	Species	Annonaceae	Eukaryota	n.a.	stem	n.a.	DOI[10.1021/np50053a043]
NPO19242	Eucalyptus albens	Species	Myrtaceae	Eukaryota	flowers	n.a.	n.a.	PMID[10075775]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10395501]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10425140]
NPO11164	Renealmia alpinia	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10479331]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	seeds	n.a.	n.a.	PMID[11141125]
NPO19629	Laurencia scoparia	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11754610]
NPO11074	Mycale izuensis	Species	Mycalidae	Eukaryota	n.a.	n.a.	n.a.	PMID[12088446]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12398544]
NPO18159	Crypteronia paniculata	Species	Crypteroniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12502343]
NPO16612	Streptomyces aureoverticillatus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[15332863]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[15387664]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[15568797]
NPO18113	Crinum bulbispermum	Species	Amaryllidaceae	Eukaryota	n.a.	bulb	n.a.	PMID[15587597]
NPO25515	Garcinia speciosa	Species	Clusiaceae	Eukaryota	barks	n.a.	n.a.	PMID[15620248]
NPO18159	Crypteronia paniculata	Species	Crypteroniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15787463]
NPO19629	Laurencia scoparia	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16872159]
NPO22273	Angelica pubescens	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[17238120]
NPO22273	Angelica pubescens	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[18405608]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18419154]
NPO19083	Alstonia angustiloba	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18524603]
NPO22273	Angelica pubescens	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[18661821]
NPO24708	Mikania micrantha	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19267453]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19296389]
NPO19526	Pleurothyrium cinereum	Species	Lauraceae	Eukaryota	leaves	n.a.	n.a.	PMID[19548690]
NPO19526	Pleurothyrium cinereum	Species	Lauraceae	Eukaryota	leaves	n.a.	n.a.	PMID[19880317]
NPO23707	Sinularia gyrosa	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[20430633]
NPO23707	Sinularia gyrosa	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[20499851]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	stem	Taipei Botanical Garden, Taipei, Taiwan, China	2006-MAR	PMID[20828184]
NPO20527	Piper sanguineispicum	Species	Piperaceae	Eukaryota	n.a.	leaf	n.a.	PMID[20954722]
NPO20527	Piper sanguineispicum	Species	Piperaceae	Eukaryota	leaves	n.a.	n.a.	PMID[20954722]
NPO22273	Angelica pubescens	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21417376]
NPO17759	Rhododendron mucronulatum	Species	Ericaceae	Eukaryota	n.a.	stem	n.a.	PMID[21443171]
NPO22273	Angelica pubescens	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21627108]
NPO9033	Anthyllis hermanniae	Species	Fabaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[21861458]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21910504]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	n.a.	seed	n.a.	PMID[22011319]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	seeds	n.a.	n.a.	PMID[22011319]
NPO27366	Tistrella mobilis	Species	Rhodospirillaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22035372]
NPO32774	Copaifera	Genus	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22440015]
NPO2251	Sphagneticola trilobata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22574649]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	Barks	n.a.	n.a.	PMID[2348205]
NPO18602	Melampodium leucanthum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23501116]
NPO23998	Auxarthron reticulatum	Species	Onygenaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24900275]
NPO29744	Acanthopanax gracilistylus	n.a.	n.a.	n.a.	Root Bark	n.a.	n.a.	PMID[25338180]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	fruits	n.a.	n.a.	PMID[25499882]
NPO18602	Melampodium leucanthum	Species	Asteraceae	Eukaryota	leaves and branches	n.a.	n.a.	PMID[25685941]
NPO18602	Melampodium leucanthum	Species	Asteraceae	Eukaryota	leaves and branches	San Antonio, Texas	2004-JUN	PMID[25685941]
NPO17296	Beesia calthifolia	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26238319]
NPO2251	Sphagneticola trilobata	Species	Asteraceae	Eukaryota	n.a.	whole plant	n.a.	PMID[26946839]
NPO18676	Clerodendrum trichotomum	Species	Lamiaceae	Eukaryota	Roots	n.a.	n.a.	PMID[29924604]
NPO6403	Phlegmariurus squarrosus	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32941036]
NPO40042	Baccharis lateralis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33236902]
NPO2251	Sphagneticola trilobata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33306388]
NPO10978	Annona senegalensis	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7623038]
NPO22273	Angelica pubescens	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[7700984]
NPO5326	Knema furfuracea	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8254357]
NPO9632	Annona reticulata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8277309]
NPO15112	Premna oligotricha	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8450316]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	n.a.	fruit	n.a.	PMID[8786370]
NPO10978	Annona senegalensis	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8882434]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	bark	n.a.	n.a.	PMID[9214729]
NPO11164	Renealmia alpinia	Species	Zingiberaceae	Eukaryota	n.a.	Suriname rainforest	n.a.	PMID[9428162]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9584397]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9599260]
NPO17110	Barleria prionitis	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9784173]
NPO22273	Angelica pubescens	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO9632	Annona reticulata	Species	Annonaceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO9632	Annona reticulata	Species	Annonaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO9632	Annona reticulata	Species	Annonaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO9632	Annona reticulata	Species	Annonaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO17989	Astragalus falcatus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22273	Angelica pubescens	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29744	Acanthopanax gracilistylus	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO25515	Garcinia speciosa	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1783	Euonymus fortunei	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24295	Delphinium confusum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24262	Artemisia canariensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18113	Crinum bulbispermum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28627	Coptis trifolia	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22408	Aconitum polyschistum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13737	Tephroseris kirilowii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17759	Rhododendron mucronulatum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19769	Boschniakia rossica	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9632	Annona reticulata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18765	Juniperus scopulorum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21620	Thlaspi arvense	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13358	Piper brachystachyum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9632	Annona reticulata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22273	Angelica pubescens	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24402.1	Coffea liberica var. dewevrei	Varieties	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22408	Aconitum polyschistum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18113	Crinum bulbispermum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17759	Rhododendron mucronulatum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18676	Clerodendrum trichotomum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24295	Delphinium confusum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19769	Boschniakia rossica	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3031	Sabal causiarum	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24950	Eupatorium aschenbornianum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1783	Euonymus fortunei	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17296	Beesia calthifolia	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14233	Ormosia dasycarpa	Species	Limoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11508	Polygala reinii	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13737	Tephroseris kirilowii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28627	Coptis trifolia	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18765	Juniperus scopulorum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17989	Astragalus falcatus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25515	Garcinia speciosa	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21620	Thlaspi arvense	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24262	Artemisia canariensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11967	Delphinium giraldii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22273	Angelica pubescens	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21620	Thlaspi arvense	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18765	Juniperus scopulorum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19769	Boschniakia rossica	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17759	Rhododendron mucronulatum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9632	Annona reticulata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29744	Acanthopanax gracilistylus	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22273	Angelica pubescens	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3127	Aralia continentalis	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21620	Thlaspi arvense	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4679	Hedysarum gmelini	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23998	Auxarthron reticulatum	Species	Onygenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16981	Gutierrezia dracunculoides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3792	Libanothamnus spectabilis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22260	Conospermum stoechadis	Species	Proteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17354	Micromonospora echinospora	Species	Micromonosporaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO6811	Lecanora rupicola	Species	Lecanoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17486	Alpinia javanica	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO399	Tugarinovia mongolica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17499	Bursera kerberi	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19371	Costasiella ocellifera	Species	Costasiellidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25515	Garcinia speciosa	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9632	Annona reticulata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3031	Sabal causiarum	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19709	Pseudocyphellaria australiensis	Species	Lobariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27860	Senecio portalesianus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26199	Biemna fortis	Species	Biemnidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6564	Betula exilis	Species	Betulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18048	Phlomis crinita	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23222	Salvia triloba	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24950	Eupatorium aschenbornianum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9033	Anthyllis hermanniae	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15127	Senecio congestus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19433	Trichocline caulescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12223	Stellaria media	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24854	Beltrania rhombica	Species	Beltraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13358	Piper brachystachyum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27366	Tistrella mobilis	Species	Rhodospirillaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO12041	Parmelia barbata	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25115	Psychotria calocarpa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22273	Angelica pubescens	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17630	Helenium integrifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24604	Penicillus dumetosus	Species	Udoteaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6333	Annona glabra	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18262	Aspergillus microcysticus	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13484	Vidalia volubilis	Species	Tephritidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22408	Aconitum polyschistum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18348	Crotalaria stolzii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8824	Actinomadura madurae	Species	Thermomonosporaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO25241	Cordyla africana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23836	Gracilaria lichenoides	Species	Gracilariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO968	Artemisia pectinata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24058	Rubus vestii	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17989	Astragalus falcatus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO208	Tersonia brevipes	Species	Gyrostemonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23134	Artemisia kaschgarica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18676	Clerodendrum trichotomum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23061	Cicer bijugum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13183	Cereus dumortieri	Species	Sagartiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8172	Emericellopsis minima	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20650	Turraea holstii	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24262	Artemisia canariensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25370	Botrychium ternatum	Species	Ophioglossaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9906	Zephyranthes flava	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19629	Laurencia scoparia	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7100	Cynanchum sibiricum	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10950	Usnea magellanica	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17759	Rhododendron mucronulatum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10291	Rabdosia kunmingensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29061	Anthoxanthum nitens	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24142	Cereus ocamponis	Species	Sagartiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19007	Lycopodium fastigiatum	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1783	Euonymus fortunei	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15112	Premna oligotricha	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17110	Barleria prionitis	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17296	Beesia calthifolia	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13737	Tephroseris kirilowii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23391	Nidula niveotomentosa	Species	Nidulariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25602	Crotalaria barbata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18533	Delisea elegans	Species	Bonnemaisoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19083	Alstonia angustiloba	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9841	Picramnia hirsuta	Species	Picramniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18837	Ulva rigida	Species	Ulvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16325	Sideritis dasygnaphala	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4903	Duroia hirsuta	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17114	Streptomyces melanogenes	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO24295	Delphinium confusum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14581	Rubia schumanniana	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25399	Patrinia intermedia	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19572	Pellacalyx axillaris	Species	Rhizophoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19769	Boschniakia rossica	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16135	Pestalotiopsis oenotherae	Species	Sporocadaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23707	Sinularia gyrosa	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13884	Microglossa pyrrhopappa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22285	Clethra macrophylla	Species	Clethraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18221	Phlebiopsis gigantea	Species	Phanerochaetaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2616	Piptocarpha chontalensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2251	Sphagneticola trilobata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14233	Ormosia dasycarpa	Species	Limoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24708	Mikania micrantha	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19081	Iris halophila	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10309	Ichthyothere terminalis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10978	Annona senegalensis	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5455	Euploca racemosa	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11967	Delphinium giraldii	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6066	Graphium sarpedon	Species	Papilionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18602	Melampodium leucanthum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11074	Mycale izuensis	Species	Mycalidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24242	Haminoea cymbalum	Species	Haminoeidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20527	Piper sanguineispicum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21620	Thlaspi arvense	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1827	Morinda elliptica	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24662	Ulmus laevis	Species	Ulmaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28627	Coptis trifolia	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24402.1	Coffea liberica var. dewevrei	Varieties	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23866	Anisocycla cymosa	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19145	Tridax trilobata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19170	Lasianthaea podocephala	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11646	Morella pensylvanica	Species	Myricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14173	Ipomoea reptans	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11081	Baccharis grandicapitulata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18159	Crypteronia paniculata	Species	Crypteroniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14374	Retama duriaei	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25341	Sanango racemosum	Species	Gesneriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24895	Parmelia springtonensis	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18424	Selinum libanotis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21162	Cystophora fibrosa	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12914	Sarcophyton flexuosum	Species	Alcyoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7550	Chromolaena arnottiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11036	Piper taboganum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10163	Oreoherzogia fallax	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19055	Plenodomus tracheiphilus	Species	Leptosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25313	Satureja douglasii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29450	Streptomyces parvisporogenes	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO18927	Clinacanthus nutans	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10308	Clerodendrum brachyanthum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23744	Lecanora atra	Species	Lecanoraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29531	Lupinus cosentinii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15802	Papaver pseudocanescens	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25683	Columba livia	Species	Columbidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11164	Renealmia alpinia	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11975	Antillogorgia elisabethae	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20331	Aerva tomentosa	Species	Amaranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16612	Streptomyces aureoverticillatus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO12870	Curcuma aeruginosa	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6835	Diospyros mafiensis	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18169	Creosphaeria sassafras	Species	Xylariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6403	Phlegmariurus squarrosus	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17230	Psidium acutangulum	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5326	Knema furfuracea	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18765	Juniperus scopulorum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16972	Penicillium spiculisporum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3127	Aralia continentalis	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18113	Crinum bulbispermum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11508	Polygala reinii	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19242	Eucalyptus albens	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21857	Mycobacterium fortuitum	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO1402	Adenocarpus foliolosus	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
EC50	1
ED50	6
GI50	8
IC50	21
Others	48

Activity Type	# Activity
Cell Line	24
Individual Protein	5
NON-MOLECULAR	9
Organism	34
Others	8
SINGLE PROTEIN	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	20200.0	nM	PMID[537958]
NPT83	Cell Line	MCF7	Homo sapiens	ED50	=	1.0	ug ml-1	PMID[537962]
NPT376	Cell Line	A498	Homo sapiens	ED50	=	47.97	ug ml-1	PMID[537962]
NPT81	Cell Line	A549	Homo sapiens	ED50	=	13.59	ug ml-1	PMID[537962]
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	31.39	ug ml-1	PMID[537962]
NPT783	Cell Line	MIA PaCa-2	Homo sapiens	ED50	=	22.13	ug ml-1	PMID[537962]
NPT306	Cell Line	PC-3	Homo sapiens	ED50	=	15.19	ug ml-1	PMID[537962]
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	100000.0	nM	PMID[537966]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	70.0	%	PMID[537967]
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	>	25000.0	nM	PMID[537967]
NPT2679	Cell Line	LLC-MK2	Macaca mulatta	CC50	=	76100.0	nM	PMID[537968]
NPT165	Cell Line	HeLa	Homo sapiens	GI50	>	9920.0	nM	PMID[537971]
NPT114	Cell Line	LoVo	Homo sapiens	GI50	>	9920.0	nM	PMID[537971]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	>	9920.0	nM	PMID[537971]
NPT461	Cell Line	PANC-1	Homo sapiens	GI50	>	9920.0	nM	PMID[537971]
NPT111	Cell Line	K562	Homo sapiens	GI50	>	9920.0	nM	PMID[537971]
NPT65	Cell Line	HepG2	Homo sapiens	CC50	=	192400.0	nM	PMID[537971]
NPT4861	Individual Protein	11-beta-hydroxysteroid dehydrogenase 2	Mus musculus	IC50	=	500000.0	nM	PMID[537972]
NPT4862	Individual Protein	11-beta-hydroxysteroid dehydrogenase 1	Mus musculus	IC50	=	357.0	nM	PMID[537972]
NPT4862	Individual Protein	11-beta-hydroxysteroid dehydrogenase 1	Mus musculus	Inhibition	=	82.39	%	PMID[537972]
NPT1137	Individual Protein	11-beta-hydroxysteroid dehydrogenase 1	Homo sapiens	Inhibition	=	81.79	%	PMID[537972]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	50720.0	nM	PMID[537973]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	72530.0	nM	PMID[537973]
NPT927	Cell Line	PBMC	Homo sapiens	IC50	=	80770.0	nM	PMID[537973]
NPT927	Cell Line	PBMC	Homo sapiens	IC50	=	10.0	nM	PMID[537974]
NPT927	Cell Line	PBMC	Homo sapiens	IC50	=	7700.0	nM	PMID[537974]
NPT927	Cell Line	PBMC	Homo sapiens	IC50	=	2.0	nM	PMID[537974]
NPT941	Cell Line	HaCaT	Homo sapiens	CC50	=	108600.0	nM	PMID[537976]
NPT519	Cell Line	SH-SY5Y	Homo sapiens	CC50	=	45400.0	nM	PMID[537976]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	0.0	%	PMID[537959]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	90.0	%	PMID[537959]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	100.0	%	PMID[537959]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Inhibition	=	24.8	%	PMID[537961]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Inhibition	=	100.0	%	PMID[537961]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Inhibition	=	12.6	%	PMID[537961]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Inhibition	=	5.6	%	PMID[537961]
NPT140	Organism	Artemia	Artemia	LC50	=	16.0	ug.mL-1	PMID[537962]
NPT2	Others	Unspecified		Inhibition	=	1.0	%	PMID[537964]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	GI	=	94.2	%	PMID[537965]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	GI	=	91.3	%	PMID[537965]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	GI	=	88.6	%	PMID[537965]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	GI	<	30.0	%	PMID[537965]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	GI	<	30.0	%	PMID[537965]
NPT19	Organism	Escherichia coli	Escherichia coli	GI	<	30.0	%	PMID[537965]
NPT1117	Organism	Salmonella enterica subsp. enterica	Salmonella enterica subsp. enterica	GI	<	30.0	%	PMID[537965]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	167200.0	nM	PMID[537968]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	EC50	=	596000.0	nM	PMID[537968]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	16500.0	nM	PMID[537968]
NPT27	Others	Unspecified		HC50	=	463.5	uM	PMID[537968]
NPT27	Others	Unspecified		Ratio CC50/IC50	=	4.6	n.a.	PMID[537968]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	38.0	%	PMID[537968]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	22.65	%	PMID[537968]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	13.27	%	PMID[537968]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	18.53	%	PMID[537968]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	45.55	%	PMID[537968]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	4.85	%	PMID[537968]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	0.96	%	PMID[537968]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	91.64	%	PMID[537968]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	Activity	=	2.55	%	PMID[537968]
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	Ratio	=	2.0	n.a.	PMID[537970]
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	Activity	=	7.5	mm2	PMID[537970]
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	GI	=	1.49	cm/day	PMID[537970]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	GI50	>	9920.0	nM	PMID[537971]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	9.1	n.a.	PMID[537971]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	21100.0	nM	PMID[537971]
NPT2	Others	Unspecified		Ratio IC50	=	1400.0	n.a.	PMID[537972]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	54790.0	nM	PMID[537973]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	44110.0	nM	PMID[537973]
NPT21851	SINGLE PROTEIN	Dihydroorotate dehydrogenase (fumarate)	Leishmania major	IC50	=	31500.0	nM	PMID[537975]
NPT21851	SINGLE PROTEIN	Dihydroorotate dehydrogenase (fumarate)	Leishmania major	IC50	=	31622.78	nM	PMID[537975]
NPT21851	SINGLE PROTEIN	Dihydroorotate dehydrogenase (fumarate)	Leishmania major	Inhibition	=	40.0	%	PMID[537975]
NPT21852	SINGLE PROTEIN	Dihydroorotate dehydrogenase	Homo sapiens	Inhibition	=	28.0	%	PMID[537975]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	93260.0	nM	PMID[537975]
NPT634	Organism	Leishmania amazonensis	Leishmania amazonensis	IC50	=	11660.0	nM	PMID[537975]
NPT2254	Organism	Schistosoma mansoni	Schistosoma mansoni	LC50	=	26100.0	nM	PMID[537976]
NPT2	Others	Unspecified		Selectivity Index	=	4.2	n.a.	PMID[537976]
NPT2	Others	Unspecified		Selectivity Index	=	1.7	n.a.	PMID[537976]
NPT2	Others	Unspecified		IC50	=	50000.0	nM	PMID[537977]

☑ 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 NPC161187 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	143
0.1-0.2	1573
0.2-0.3	10084
0.3-0.4	13830
0.4-0.5	6296
0.5-0.6	6010
0.6-0.7	3427
0.7-0.8	1147
0.8-0.85	147
0.85-0.9	26
0.9-0.95	8
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC330659
1.0	High Similarity	NPC244708
0.9571	High Similarity	NPC246445
0.9437	High Similarity	NPC66105
0.9437	High Similarity	NPC212661
0.9437	High Similarity	NPC471035
0.9437	High Similarity	NPC68828
0.9178	High Similarity	NPC192744
0.9143	High Similarity	NPC279241
0.9143	High Similarity	NPC36310
0.8904	High Similarity	NPC238227
0.8841	High Similarity	NPC290445
0.8841	High Similarity	NPC36616
0.8816	High Similarity	NPC170985
0.8784	High Similarity	NPC321690
0.8767	High Similarity	NPC89294
0.8767	High Similarity	NPC20466
0.875	High Similarity	NPC255168
0.8701	High Similarity	NPC245866
0.8701	High Similarity	NPC167103
0.8701	High Similarity	NPC471037
0.8701	High Similarity	NPC472740
0.8684	High Similarity	NPC147066
0.8667	High Similarity	NPC158846
0.8649	High Similarity	NPC106078
0.8649	High Similarity	NPC471899
0.8649	High Similarity	NPC107039
0.8649	High Similarity	NPC471897
0.863	High Similarity	NPC192540
0.863	High Similarity	NPC201027
0.863	High Similarity	NPC279666
0.8592	High Similarity	NPC235586
0.8592	High Similarity	NPC91369
0.859	High Similarity	NPC263974
0.8551	High Similarity	NPC477931
0.8551	High Similarity	NPC42060
0.8551	High Similarity	NPC268736
0.8533	High Similarity	NPC63020
0.8533	High Similarity	NPC110094
0.8533	High Similarity	NPC280654
0.8533	High Similarity	NPC260385
0.8514	High Similarity	NPC69143
0.8493	Intermediate Similarity	NPC251970
0.8493	Intermediate Similarity	NPC161923
0.8493	Intermediate Similarity	NPC241854
0.8493	Intermediate Similarity	NPC283908
0.8493	Intermediate Similarity	NPC183503
0.8493	Intermediate Similarity	NPC476046
0.8493	Intermediate Similarity	NPC103958
0.8481	Intermediate Similarity	NPC201655
0.8481	Intermediate Similarity	NPC264317
0.8481	Intermediate Similarity	NPC294438
0.8472	Intermediate Similarity	NPC72343
0.8442	Intermediate Similarity	NPC38350
0.8442	Intermediate Similarity	NPC201912
0.8442	Intermediate Similarity	NPC232625
0.8429	Intermediate Similarity	NPC474221
0.8429	Intermediate Similarity	NPC478180
0.8429	Intermediate Similarity	NPC130459
0.8421	Intermediate Similarity	NPC471475
0.8421	Intermediate Similarity	NPC199595
0.8421	Intermediate Similarity	NPC16394
0.8421	Intermediate Similarity	NPC231431
0.8421	Intermediate Similarity	NPC477371
0.8421	Intermediate Similarity	NPC201459
0.8421	Intermediate Similarity	NPC215843
0.8375	Intermediate Similarity	NPC472505
0.8375	Intermediate Similarity	NPC2783
0.8375	Intermediate Similarity	NPC12774
0.8375	Intermediate Similarity	NPC80590
0.8375	Intermediate Similarity	NPC70661
0.8333	Intermediate Similarity	NPC260956
0.8333	Intermediate Similarity	NPC320514
0.8312	Intermediate Similarity	NPC37038
0.8312	Intermediate Similarity	NPC104545
0.8289	Intermediate Similarity	NPC476810
0.8286	Intermediate Similarity	NPC103734
0.8272	Intermediate Similarity	NPC264005
0.8272	Intermediate Similarity	NPC134197
0.8272	Intermediate Similarity	NPC33768
0.8272	Intermediate Similarity	NPC269360
0.8267	Intermediate Similarity	NPC476601
0.8267	Intermediate Similarity	NPC104806
0.8267	Intermediate Similarity	NPC309399
0.825	Intermediate Similarity	NPC29447
0.8243	Intermediate Similarity	NPC237591
0.8243	Intermediate Similarity	NPC3753
0.8243	Intermediate Similarity	NPC46610
0.8243	Intermediate Similarity	NPC18819
0.8228	Intermediate Similarity	NPC69279
0.8228	Intermediate Similarity	NPC215893
0.8228	Intermediate Similarity	NPC477852
0.8228	Intermediate Similarity	NPC83569
0.8219	Intermediate Similarity	NPC160817
0.8205	Intermediate Similarity	NPC267691
0.8205	Intermediate Similarity	NPC221647
0.8205	Intermediate Similarity	NPC103754
0.8205	Intermediate Similarity	NPC142244
0.8205	Intermediate Similarity	NPC263272
0.8205	Intermediate Similarity	NPC474484
0.8205	Intermediate Similarity	NPC477372
0.8205	Intermediate Similarity	NPC164210
0.8205	Intermediate Similarity	NPC471898
0.8205	Intermediate Similarity	NPC274050
0.8205	Intermediate Similarity	NPC162632
0.8194	Intermediate Similarity	NPC476734
0.8194	Intermediate Similarity	NPC469941
0.8194	Intermediate Similarity	NPC196197
0.8194	Intermediate Similarity	NPC64466
0.8194	Intermediate Similarity	NPC319671
0.8194	Intermediate Similarity	NPC252032
0.8171	Intermediate Similarity	NPC183374
0.8171	Intermediate Similarity	NPC4309
0.8171	Intermediate Similarity	NPC474719
0.8171	Intermediate Similarity	NPC16377
0.8171	Intermediate Similarity	NPC471900
0.8171	Intermediate Similarity	NPC211162
0.8171	Intermediate Similarity	NPC146937
0.8158	Intermediate Similarity	NPC165711
0.8148	Intermediate Similarity	NPC155011
0.8133	Intermediate Similarity	NPC476844
0.8133	Intermediate Similarity	NPC39362
0.8125	Intermediate Similarity	NPC248758
0.8125	Intermediate Similarity	NPC194937
0.8125	Intermediate Similarity	NPC476038
0.8108	Intermediate Similarity	NPC177826
0.8108	Intermediate Similarity	NPC472813
0.8101	Intermediate Similarity	NPC476458
0.8101	Intermediate Similarity	NPC145143
0.8101	Intermediate Similarity	NPC477858
0.8101	Intermediate Similarity	NPC258153
0.8101	Intermediate Similarity	NPC251779
0.8101	Intermediate Similarity	NPC69101
0.8101	Intermediate Similarity	NPC46881
0.8101	Intermediate Similarity	NPC110780
0.8101	Intermediate Similarity	NPC133391
0.8082	Intermediate Similarity	NPC108131
0.8082	Intermediate Similarity	NPC477850
0.8082	Intermediate Similarity	NPC477929
0.8077	Intermediate Similarity	NPC477057
0.8072	Intermediate Similarity	NPC57954
0.8072	Intermediate Similarity	NPC247312
0.8072	Intermediate Similarity	NPC271974
0.8072	Intermediate Similarity	NPC213832
0.8072	Intermediate Similarity	NPC24772
0.8072	Intermediate Similarity	NPC220498
0.8072	Intermediate Similarity	NPC116146
0.8049	Intermediate Similarity	NPC142361
0.8049	Intermediate Similarity	NPC96496
0.8049	Intermediate Similarity	NPC474684
0.8049	Intermediate Similarity	NPC136948
0.8025	Intermediate Similarity	NPC269638
0.8025	Intermediate Similarity	NPC283733
0.8	Intermediate Similarity	NPC475726
0.8	Intermediate Similarity	NPC70834
0.8	Intermediate Similarity	NPC301065
0.8	Intermediate Similarity	NPC291320
0.8	Intermediate Similarity	NPC470015
0.8	Intermediate Similarity	NPC472743
0.8	Intermediate Similarity	NPC118800
0.8	Intermediate Similarity	NPC175410
0.8	Intermediate Similarity	NPC168188
0.8	Intermediate Similarity	NPC477373
0.8	Intermediate Similarity	NPC170862
0.8	Intermediate Similarity	NPC200752
0.8	Intermediate Similarity	NPC471036
0.8	Intermediate Similarity	NPC472498
0.7976	Intermediate Similarity	NPC169933
0.7975	Intermediate Similarity	NPC278459
0.7973	Intermediate Similarity	NPC472309
0.7973	Intermediate Similarity	NPC469940
0.7952	Intermediate Similarity	NPC56413
0.7952	Intermediate Similarity	NPC255176
0.7949	Intermediate Similarity	NPC263951
0.7949	Intermediate Similarity	NPC118987
0.7949	Intermediate Similarity	NPC274996
0.7949	Intermediate Similarity	NPC196827
0.7945	Intermediate Similarity	NPC474962
0.7927	Intermediate Similarity	NPC475007
0.7927	Intermediate Similarity	NPC186975
0.7927	Intermediate Similarity	NPC55309
0.7927	Intermediate Similarity	NPC28252
0.7922	Intermediate Similarity	NPC74685
0.7922	Intermediate Similarity	NPC474433
0.7922	Intermediate Similarity	NPC61952
0.7901	Intermediate Similarity	NPC156981
0.7901	Intermediate Similarity	NPC96095
0.7901	Intermediate Similarity	NPC475509
0.7901	Intermediate Similarity	NPC264665
0.7901	Intermediate Similarity	NPC165064
0.7901	Intermediate Similarity	NPC474233
0.7901	Intermediate Similarity	NPC19849
0.7901	Intermediate Similarity	NPC477289
0.7901	Intermediate Similarity	NPC475745
0.7901	Intermediate Similarity	NPC146683
0.7901	Intermediate Similarity	NPC164577
0.7901	Intermediate Similarity	NPC472864
0.7901	Intermediate Similarity	NPC74595
0.7901	Intermediate Similarity	NPC474482
0.7895	Intermediate Similarity	NPC476795

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 NPC161187 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	140
0.1-0.2	2067
0.2-0.3	4314
0.3-0.4	1744
0.4-0.5	456
0.5-0.6	191
0.6-0.7	158
0.7-0.8	75
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8551	High Similarity	NPD4224	Phase 2
0.8481	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD4788	Approved
0.7973	Intermediate Similarity	NPD6081	Approved
0.7882	Intermediate Similarity	NPD8034	Phase 2
0.7882	Intermediate Similarity	NPD8035	Phase 2
0.7875	Intermediate Similarity	NPD4221	Approved
0.7875	Intermediate Similarity	NPD4223	Phase 3
0.7763	Intermediate Similarity	NPD6113	Clinical (unspecified phase)
0.7683	Intermediate Similarity	NPD4786	Approved
0.7683	Intermediate Similarity	NPD4197	Approved
0.7654	Intermediate Similarity	NPD3667	Approved
0.7595	Intermediate Similarity	NPD3617	Approved
0.759	Intermediate Similarity	NPD5329	Approved
0.7586	Intermediate Similarity	NPD6399	Phase 3
0.7568	Intermediate Similarity	NPD5360	Phase 3
0.7568	Intermediate Similarity	NPD5361	Clinical (unspecified phase)
0.7564	Intermediate Similarity	NPD6117	Approved
0.75	Intermediate Similarity	NPD4688	Approved
0.75	Intermediate Similarity	NPD4690	Approved
0.75	Intermediate Similarity	NPD4138	Approved
0.75	Intermediate Similarity	NPD5205	Approved
0.75	Intermediate Similarity	NPD4689	Approved
0.75	Intermediate Similarity	NPD6098	Approved
0.75	Intermediate Similarity	NPD4693	Phase 3
0.7471	Intermediate Similarity	NPD5281	Approved
0.7471	Intermediate Similarity	NPD5284	Approved
0.747	Intermediate Similarity	NPD3665	Phase 1
0.747	Intermediate Similarity	NPD3133	Approved
0.747	Intermediate Similarity	NPD3666	Approved
0.7468	Intermediate Similarity	NPD6116	Phase 1
0.7436	Intermediate Similarity	NPD3702	Approved
0.7397	Intermediate Similarity	NPD3171	Clinical (unspecified phase)
0.7375	Intermediate Similarity	NPD6114	Approved
0.7375	Intermediate Similarity	NPD6697	Approved
0.7375	Intermediate Similarity	NPD6118	Approved
0.7375	Intermediate Similarity	NPD6115	Approved
0.7368	Intermediate Similarity	NPD4789	Approved
0.7326	Intermediate Similarity	NPD5737	Approved
0.7326	Intermediate Similarity	NPD6672	Approved
0.7326	Intermediate Similarity	NPD5208	Approved
0.7326	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7317	Intermediate Similarity	NPD4692	Approved
0.7317	Intermediate Similarity	NPD4139	Approved
0.7294	Intermediate Similarity	NPD5690	Phase 2
0.7294	Intermediate Similarity	NPD3618	Phase 1
0.7294	Intermediate Similarity	NPD6409	Approved
0.7294	Intermediate Similarity	NPD6684	Approved
0.7294	Intermediate Similarity	NPD5330	Approved
0.7294	Intermediate Similarity	NPD5280	Approved
0.7294	Intermediate Similarity	NPD4694	Approved
0.7294	Intermediate Similarity	NPD7521	Approved
0.7294	Intermediate Similarity	NPD7146	Approved
0.7294	Intermediate Similarity	NPD7334	Approved
0.7273	Intermediate Similarity	NPD4758	Discontinued
0.7273	Intermediate Similarity	NPD4808	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD4809	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD7515	Phase 2
0.7253	Intermediate Similarity	NPD6084	Phase 2
0.7253	Intermediate Similarity	NPD6083	Phase 2
0.7241	Intermediate Similarity	NPD5328	Approved
0.7241	Intermediate Similarity	NPD4753	Phase 2
0.7241	Intermediate Similarity	NPD6673	Approved
0.7241	Intermediate Similarity	NPD6080	Approved
0.7241	Intermediate Similarity	NPD6904	Approved
0.7241	Intermediate Similarity	NPD7285	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD3699	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD3700	Clinical (unspecified phase)
0.7237	Intermediate Similarity	NPD3698	Phase 2
0.7222	Intermediate Similarity	NPD5695	Phase 3
0.7195	Intermediate Similarity	NPD4695	Discontinued
0.7174	Intermediate Similarity	NPD5696	Approved
0.7143	Intermediate Similarity	NPD4244	Approved
0.7143	Intermediate Similarity	NPD4245	Approved
0.7143	Intermediate Similarity	NPD4747	Approved
0.7126	Intermediate Similarity	NPD6903	Approved
0.7111	Intermediate Similarity	NPD7748	Approved
0.7093	Intermediate Similarity	NPD5279	Phase 3
0.7093	Intermediate Similarity	NPD4519	Discontinued
0.7093	Intermediate Similarity	NPD4623	Approved
0.7093	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7079	Intermediate Similarity	NPD6079	Approved
0.7079	Intermediate Similarity	NPD5693	Phase 1
0.7073	Intermediate Similarity	NPD4195	Approved
0.7059	Intermediate Similarity	NPD3668	Phase 3
0.7051	Intermediate Similarity	NPD4243	Approved
0.7051	Intermediate Similarity	NPD5777	Approved
0.7024	Intermediate Similarity	NPD4752	Clinical (unspecified phase)
0.7013	Intermediate Similarity	NPD4137	Phase 3
0.7	Intermediate Similarity	NPD4202	Approved
0.6966	Remote Similarity	NPD5207	Approved
0.6966	Remote Similarity	NPD5692	Phase 3
0.6923	Remote Similarity	NPD6001	Approved
0.6923	Remote Similarity	NPD4691	Approved
0.6915	Remote Similarity	NPD6404	Discontinued
0.6889	Remote Similarity	NPD5694	Approved
0.6889	Remote Similarity	NPD6050	Approved
0.6883	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.6882	Remote Similarity	NPD7902	Approved
0.6875	Remote Similarity	NPD4785	Approved
0.6875	Remote Similarity	NPD4784	Approved
0.6848	Remote Similarity	NPD4629	Approved
0.6848	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6848	Remote Similarity	NPD5210	Approved
0.6818	Remote Similarity	NPD3573	Approved
0.6809	Remote Similarity	NPD7638	Approved
0.679	Remote Similarity	NPD3703	Phase 2
0.679	Remote Similarity	NPD5275	Approved
0.679	Remote Similarity	NPD6942	Approved
0.679	Remote Similarity	NPD7339	Approved
0.679	Remote Similarity	NPD4190	Phase 3
0.6786	Remote Similarity	NPD7525	Registered
0.6778	Remote Similarity	NPD4096	Approved
0.6774	Remote Similarity	NPD4697	Phase 3
0.6774	Remote Similarity	NPD5221	Approved
0.6774	Remote Similarity	NPD5222	Approved
0.6774	Remote Similarity	NPD7614	Phase 1
0.6774	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD5364	Discontinued
0.6737	Remote Similarity	NPD7639	Approved
0.6737	Remote Similarity	NPD7640	Approved
0.6735	Remote Similarity	NPD6402	Approved
0.6735	Remote Similarity	NPD7128	Approved
0.6735	Remote Similarity	NPD5739	Approved
0.6735	Remote Similarity	NPD6675	Approved
0.6707	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6702	Remote Similarity	NPD4755	Approved
0.6702	Remote Similarity	NPD5173	Approved
0.6667	Remote Similarity	NPD5697	Approved
0.6667	Remote Similarity	NPD4687	Approved
0.6667	Remote Similarity	NPD5701	Approved
0.6667	Remote Similarity	NPD5733	Approved
0.6667	Remote Similarity	NPD4058	Approved
0.663	Remote Similarity	NPD5133	Approved
0.6625	Remote Similarity	NPD5276	Approved
0.66	Remote Similarity	NPD6881	Approved
0.66	Remote Similarity	NPD6011	Approved
0.66	Remote Similarity	NPD6899	Approved
0.66	Remote Similarity	NPD7320	Approved
0.6562	Remote Similarity	NPD5285	Approved
0.6562	Remote Similarity	NPD5286	Approved
0.6562	Remote Similarity	NPD4700	Approved
0.6562	Remote Similarity	NPD4696	Approved
0.6559	Remote Similarity	NPD7900	Approved
0.6559	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6556	Remote Similarity	NPD4518	Approved
0.6548	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6548	Remote Similarity	NPD3671	Phase 1
0.6535	Remote Similarity	NPD6014	Approved
0.6535	Remote Similarity	NPD6012	Approved
0.6535	Remote Similarity	NPD6373	Approved
0.6535	Remote Similarity	NPD6013	Approved
0.6535	Remote Similarity	NPD6372	Approved
0.6512	Remote Similarity	NPD857	Phase 3
0.6495	Remote Similarity	NPD5223	Approved
0.6489	Remote Similarity	NPD5654	Approved
0.6479	Remote Similarity	NPD615	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD7290	Approved
0.6471	Remote Similarity	NPD7102	Approved
0.6471	Remote Similarity	NPD6883	Approved
0.6463	Remote Similarity	NPD6924	Approved
0.6463	Remote Similarity	NPD6926	Approved
0.6442	Remote Similarity	NPD8133	Approved
0.6429	Remote Similarity	NPD5226	Approved
0.6429	Remote Similarity	NPD5211	Phase 2
0.6429	Remote Similarity	NPD5224	Approved
0.6429	Remote Similarity	NPD4633	Approved
0.6429	Remote Similarity	NPD5225	Approved
0.6429	Remote Similarity	NPD5091	Approved
0.6408	Remote Similarity	NPD6617	Approved
0.6408	Remote Similarity	NPD6869	Approved
0.6408	Remote Similarity	NPD6847	Approved
0.6408	Remote Similarity	NPD6649	Approved
0.6408	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD8130	Phase 1
0.6408	Remote Similarity	NPD6650	Approved
0.6364	Remote Similarity	NPD5175	Approved
0.6364	Remote Similarity	NPD4754	Approved
0.6364	Remote Similarity	NPD6052	Approved
0.6364	Remote Similarity	NPD5174	Approved
0.6354	Remote Similarity	NPD5959	Approved
0.6346	Remote Similarity	NPD6882	Approved
0.6346	Remote Similarity	NPD8297	Approved
0.6344	Remote Similarity	NPD6411	Approved
0.631	Remote Similarity	NPD6933	Approved
0.6304	Remote Similarity	NPD6051	Approved
0.63	Remote Similarity	NPD5141	Approved
0.6286	Remote Similarity	NPD4632	Approved
0.6279	Remote Similarity	NPD7645	Phase 2
0.6269	Remote Similarity	NPD634	Phase 3
0.6263	Remote Similarity	NPD7632	Discontinued
0.625	Remote Similarity	NPD7732	Phase 3
0.6238	Remote Similarity	NPD6008	Approved
0.6238	Remote Similarity	NPD4767	Approved
0.6238	Remote Similarity	NPD4768	Approved
0.6211	Remote Similarity	NPD5707	Approved
0.618	Remote Similarity	NPD5362	Discontinued
0.6176	Remote Similarity	NPD6614	Approved
0.6176	Remote Similarity	NPD6412	Phase 2
0.6173	Remote Similarity	NPD6923	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