NPASS Compound

Structure

CID29353 OpenBabel06191715352D 22 24 0 0 0 0 0 0 0 0999 V2000 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	298.08
Volume:	299.778
LogP:	3.993
LogD:	3.002
LogS:	-4.448
# Rotatable Bonds:	3
TPSA:	68.9
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	5

MedChem Properties

QED Drug-Likeness Score:	0.804
Synthetic Accessibility Score:	2.059
Fsp3:	0.118
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.738
MDCK Permeability:	2.247893098683562e-05
Pgp-inhibitor:	0.829
Pgp-substrate:	0.009
Human Intestinal Absorption (HIA):	0.009
20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.031
Plasma Protein Binding (PPB):	93.65923309326172%
Volume Distribution (VD):	0.723
Pgp-substrate:	6.910534381866455%

ADMET: Metabolism

CYP1A2-inhibitor:	0.976
CYP1A2-substrate:	0.949
CYP2C19-inhibitor:	0.85
CYP2C19-substrate:	0.098
CYP2C9-inhibitor:	0.819
CYP2C9-substrate:	0.942
CYP2D6-inhibitor:	0.708
CYP2D6-substrate:	0.935
CYP3A4-inhibitor:	0.77
CYP3A4-substrate:	0.272

ADMET: Excretion

Clearance (CL):	4.896
Half-life (T1/2):	0.252

ADMET: Toxicity

hERG Blockers:	0.097
Human Hepatotoxicity (H-HT):	0.122
Drug-inuced Liver Injury (DILI):	0.911
AMES Toxicity:	0.638
Rat Oral Acute Toxicity:	0.052
Maximum Recommended Daily Dose:	0.65
Skin Sensitization:	0.727
Carcinogencity:	0.139
Eye Corrosion:	0.006
Eye Irritation:	0.91
Respiratory Toxicity:	0.623

Download Data

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

Natural Product: NPC29353

Natural Product ID:	NPC29353
*Common Name:**	Apigenin Dimethylether
IUPAC Name:	5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
Synonyms:	NSC-94547
Standard InCHIKey:	LZERJKGWTQYMBB-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3
SMILES:	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL350958
PubChem CID:	5281601
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0002585] O-methylated flavonoids [CHEMONTID:0002592] 7-O-methylated flavonoids

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

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO22715	Alpinia oxyphylla	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/0031-9422(81)85171-0]
NPO22258	Chrysanthemum indicum	Species	Asteraceae	Eukaryota	Flowers	n.a.	n.a.	DOI[10.5897/JMPR.9000078]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	n.a.	root	n.a.	PMID[10514313]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	roots	n.a.	n.a.	PMID[10514313]
NPO28014	Garcinia gaudichaudii	Species	Clusiaceae	Eukaryota	n.a.	bark	n.a.	PMID[11101460]
NPO27986	Lonchocarpus chiricanus	Species	Fabaceae	Eukaryota	Root barks	n.a.	n.a.	PMID[11421729]
NPO22715	Alpinia oxyphylla	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11514174]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	roots	n.a.	n.a.	PMID[11575962]
NPO22258	Chrysanthemum indicum	Species	Asteraceae	Eukaryota	n.a.	flower	n.a.	PMID[12130858]
NPO22715	Alpinia oxyphylla	Species	Zingiberaceae	Eukaryota	fruit	Hainan Island, China	1998	PMID[12398545]
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14584959]
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14643329]
NPO2804	Calophyllum inophyllum	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15678383]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	leaf	n.a.	PMID[15894448]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	root	n.a.	PMID[15894448]
NPO2804	Calophyllum inophyllum	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16045947]
NPO27695	Centaurea sonchifolia	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[1624943]
NPO27718	Peperomia dindygulensis	Species	Piperaceae	Eukaryota	whole plant	Yunnan Province, China	2002-FEB	PMID[16309318]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	aerial parts	purchased in Juhuacun herbal market, Kunming, Yunnan Province, China	2002-Oct	PMID[16562826]
NPO27718	Peperomia dindygulensis	Species	Piperaceae	Eukaryota	whole plant	Yunnan Province, China	2002-FEB	PMID[16724842]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[16755060]
NPO24855	Callicarpa americana	Species	Lamiaceae	Eukaryota	fruiting branches	n.a.	n.a.	PMID[17279798]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[17666848]
NPO8764	Laurencia decumbens	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17711344]
NPO27600	Boesenbergia pandurata	Species	Zingiberaceae	Eukaryota	rhizomes	Pindaya Township, Shan State, Myanmar	2004-NOV	PMID[17896818]
NPO15696	Polytrichastrum alpinum	Species	Polytrichaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18053716]
NPO9975	Ekebergia capensis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18220356]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[18239311]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18357994]
NPO8653	Leuconostoc mesenteroides	Species	Leuconostocaceae	Bacteria	n.a.	n.a.	n.a.	PMID[19025748]
NPO24671	Lycopodium japonicum	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19245240]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19481938]
NPO3037	Derris indica	Species	Fabaceae	Eukaryota	root	n.a.	n.a.	PMID[19515570]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19785430]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19948405]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19962306]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20078074]
NPO2804	Calophyllum inophyllum	Species	Calophyllaceae	Eukaryota	n.a.	stem	n.a.	PMID[20188156]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21598983]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	flower	n.a.	PMID[21916433]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	leaf	n.a.	PMID[22026410]
NPO22715	Alpinia oxyphylla	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22277277]
NPO3123	Anthemis cretica	Species	Asteraceae	Eukaryota	n.a.	aerial part	n.a.	PMID[22351977]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[23558238]
NPO22715	Alpinia oxyphylla	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23583435]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	seed	n.a.	PMID[23672042]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	whole plants	Nanning District, Guangxi Province, China	2012-Sep	PMID[25647077]
NPO22715	Alpinia oxyphylla	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25757283]
NPO26138	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26020634]
NPO22258	Chrysanthemum indicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26099993]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	aerial parts	Seoul, Korea	n.a.	PMID[26331882]
NPO448	Millettia usaramensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26651537]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27228307]
NPO27600	Boesenbergia pandurata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27508308]
NPO27600	Boesenbergia pandurata	Species	Zingiberaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[28099006]
NPO22258	Chrysanthemum indicum	Species	Asteraceae	Eukaryota	Flowers	n.a.	n.a.	PMID[28156114]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28294615]
NPO22258	Chrysanthemum indicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29400471]
NPO22258	Chrysanthemum indicum	Species	Asteraceae	Eukaryota	Aerial Parts	n.a.	n.a.	PMID[30726671]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	Roots	n.a.	n.a.	PMID[31150241]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31291099]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31860304]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32223193]
NPO19745	Esox lucius	Species	Esocidae	Eukaryota	n.a.	n.a.	n.a.	PMID[3349210]
NPO41035	Rhus undulata	Species	Anacardiaceae	Eukaryota	Roots	n.a.	n.a.	PMID[6241941]
NPO2804	Calophyllum inophyllum	Species	Calophyllaceae	Eukaryota	n.a.	Malaysian	n.a.	PMID[7506311]
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8176404]
NPO26138	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[8229021]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8377022]
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9548847]
NPO19745	Esox lucius	Species	Esocidae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO19745	Esox lucius	Species	Esocidae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26138	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16710	Pandanus tectorius	Species	Pandanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2804	Calophyllum inophyllum	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22715	Alpinia oxyphylla	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24671	Lycopodium japonicum	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22258	Chrysanthemum indicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22500	Stephania dielsiana	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27842	Gentiana makinoi	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21600	Aconitum variegatum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22258	Chrysanthemum indicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2804	Calophyllum inophyllum	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21600	Aconitum variegatum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO448	Millettia usaramensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26138	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22715	Alpinia oxyphylla	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27882	Boswellia ovalifoliolata	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16710	Pandanus tectorius	Species	Pandanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28014	Garcinia gaudichaudii	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3123	Anthemis cretica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28741	Afrocarpus gracilior	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24671	Lycopodium japonicum	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27397	Drymaria cordata	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27842	Gentiana makinoi	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22500	Stephania dielsiana	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23156	Maclura cochinchinensis	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24671	Lycopodium japonicum	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26138	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22258	Chrysanthemum indicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21600	Aconitum variegatum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22715	Alpinia oxyphylla	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16710	Pandanus tectorius	Species	Pandanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22258	Chrysanthemum indicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22715	Alpinia oxyphylla	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO27637	Heliotropium scabrum	Species	Heliotropiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24855	Callicarpa americana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16298	Quercus marilandica	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2030	Mimosa pigra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11576	Glycosmis macrophylla	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27695	Centaurea sonchifolia	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO27882	Boswellia ovalifoliolata	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10922	Pentaclethra macrophylla	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22715	Alpinia oxyphylla	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27439	Letharia vulpina	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO865	Dendrobium loddigesii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25499	Campanula choziatowskyi	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27184	Bonellia macrocarpa	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22500	Stephania dielsiana	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27600	Boesenbergia pandurata	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27780	Flavobacterium johnsoniae	Species	Flavobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO26138	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27816	Pterocaulon serrulatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25835	Parmotrema nilgherrense	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28289	Nepytia freemani	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8653	Leuconostoc mesenteroides	Species	Leuconostocaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16710	Pandanus tectorius	Species	Pandanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO526	Salvia sessei	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10991	Maackia tashiroi	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12796	Periploca sepium	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10638	Plectranthus myrianthus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13135	Campylotropis hirtella	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6731	Ononis spinosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6940	Roseivirga echinicomitans	Species	Flammeovirgaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO19383	Lactarius mitissimus	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27135	Tubularia larynx	Species	Tubulariidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5043	Eria japonica	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17337	Centaurea scoparia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27234	Thalassiosira weissflogii	Species	Thalassiosiraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3873	Crotalaria candicans	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27362	Hypericum elodes	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24671	Lycopodium japonicum	Species	Lycopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15696	Polytrichastrum alpinum	Species	Polytrichaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13138	Acamptopappus shockleyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13728	Metanarthecium luteoviride	Species	Nartheciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8961	Bethencourtia palmensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21534	Ostrya carpinifolia	Species	Betulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9319	Pterocaulon virgatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6289	Ceropegia dichotoma	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1184	Colchicum filifolium	Species	Colchicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27397	Drymaria cordata	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19590	Daedaleopsis tricolor	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28313	Mentzelia decapetala	Species	Loasaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28044	Erythrina hypaphorus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27986	Lonchocarpus chiricanus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9975	Ekebergia capensis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28066	Aloe speciosa	Species	Xanthorrhoeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5456	Juniperus drupacea	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22258	Chrysanthemum indicum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28741	Afrocarpus gracilior	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27614	Salix rosmarinifolia	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3123	Anthemis cretica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14453	Schizonella melanogramma	Species	Ustilaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26553	Lemonia spectabilis	Species	Lemoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19745	Esox lucius	Species	Esocidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16156	Mucuna holtonii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28063	Beilschmiedia madang	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7773	Crinum moorei	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25626	Euphorbia latazi	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27702	Matricaria sabulosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21720	Talaromyces variabilis	Species	Trichocomaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2495	Agave xylonacantha	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2804	Calophyllum inophyllum	Species	Calophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27888	Sarcococca saligna	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26103	Streptomyces bobili	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO28014	Garcinia gaudichaudii	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4164	Salvia virgata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27338	Senecio platyphylloides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27642	Podocarpus dacrydioides	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8934	Gypsophila perfoliata	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7822.1	Eucalyptus globulus subsp. bicostata	Subspecies	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11843	Stephania zippeliana	Species	Menispermaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5970.1	Petunia axillaris subsp. parodii	Subspecies	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26342	Dialium excelsum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27718	Peperomia dindygulensis	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28206	Aniba santalodora	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26321	Salvia patens	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12565	Hypericum polyanthemum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27613	Helleborus macranthus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21600	Aconitum variegatum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1815	Breonia chinensis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12205	Eucalyptus apodophylla	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6766	Antiphiona pinnatisecta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9532	Vernonia cistifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20584	Cheilanthes fragrans	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28083	Salvia lavanduloides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1373	Pulsatilla chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8764	Laurencia decumbens	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10605	Tristania conferta	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28385	Iris kashmiriana	Species	Tarachodidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27401	Aniba riparia	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2012	Turnera diffusa	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27057	Matsucoccus josephi	Species	Margarodidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25048	Streblognathus aethiopicus	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25237	Angelica saxatilis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11190	Veronica polita	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11849	Cynoglossum macrostylum	Species	Boraginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17271	Aegialitis annulata	Species	Plumbaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO448	Millettia usaramensis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22691	Mentha cardiaca	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27455	Dysidea fragilis	Species	Dysideidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9704	Sonneratia caseolaris	Species	Lythraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27145	Euphorbia hylonoma	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27916	Hardenbergia violacea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23156	Maclura cochinchinensis	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27842	Gentiana makinoi	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9136	Pseudocyclosorus subochthodes	Species	Thelypteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22405	Litsea monopetala	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28133	Geigeria filifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23384	Rhodiola semenovii	Species	Crassulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28426	Etmopterus spinax	Species	Etmopteridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9756	Daphne genkwa	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9354	Lepechinia urbanii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26476	Preussia terricola	Species	Sporormiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12091	Martensia denticulata	Species	Delesseriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27854	Sphaeria rousseliana	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO27506	Orgyia pseudotsugata	Species	Lymantriidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1257	Distephanus angulifolius	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14756	Ilex goshiensis	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28412	Amorphophallus konjac	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27953	Eugenia formosa	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9567	Enicosanthum cupulare	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21344	Fadogia agrestis	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19826	Helicoverpa armigera	Species	0ctuidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28003	Astragalus circassicus	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
ED50	1
IC50	3
Others	15

Activity Type	# Activity
Cell Line	7
Individual Protein	6
Organism	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	Displacement	<	10.0	%	PMID[473704]
NPT1316	Individual Protein	Adenosine A2a receptor	Rattus norvegicus	Displacement	<	10.0	%	PMID[473704]
NPT218	Individual Protein	Adenosine A3 receptor	Homo sapiens	Displacement	=	69.0	%	PMID[473704]
NPT91	Cell Line	KB	Homo sapiens	ED50	=	45.0	ug ml-1	PMID[473707]
NPT1475	Cell Line	WI-38 VA13	Homo sapiens	IC50	=	38.9	ug.mL-1	PMID[473708]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	5.8	%	PMID[473714]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	12.2	%	PMID[473714]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	19.0	%	PMID[473714]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	6.8	%	PMID[473714]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	7.7	%	PMID[473714]
NPT1380	Individual Protein	Avian myoblastosis virus polyprotein II	Avian myeloblastosis virus	Inhibition	=	54.8	%	PMID[473715]
NPT3839	Individual Protein	Voltage-gated potassium channel subunit Kv1.5	Homo sapiens	Inhibition	<	50.0	%	PMID[473716]
NPT140	Organism	Artemia	Artemia	LC50	>	700.0	ppm	PMID[473706]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED25	=	75.0	mg kg-1	PMID[473709]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	25.0	%	PMID[473709]
NPT2	Others	Unspecified		ID50	>	500.0	ug ml-1	PMID[473710]
NPT991	Individual Protein	Trypanothione reductase	Trypanosoma cruzi	Inhibition	=	12.0	%	PMID[473711]
NPT2	Others	Unspecified		IC50	=	4.4	%	PMID[473712]
NPT20	Organism	Candida albicans	Candida albicans	IC50	=	51.64	ug.mL-1	PMID[473717]

☑ 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 NPC29353 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	399
0.1-0.2	1807
0.2-0.3	4693
0.3-0.4	11696
0.4-0.5	5971
0.5-0.6	4178
0.6-0.7	5850
0.7-0.8	4178
0.8-0.85	1840
0.85-0.9	1429
0.9-0.95	586
0.95-1	70

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC124784
1.0	High Similarity	NPC473887
1.0	High Similarity	NPC47815
1.0	High Similarity	NPC127447
1.0	High Similarity	NPC234133
1.0	High Similarity	NPC194281
1.0	High Similarity	NPC231772
0.9924	High Similarity	NPC250266
0.9924	High Similarity	NPC266597
0.9847	High Similarity	NPC13408
0.9774	High Similarity	NPC152042
0.9774	High Similarity	NPC143799
0.9774	High Similarity	NPC241838
0.9774	High Similarity	NPC78913
0.9774	High Similarity	NPC18260
0.9769	High Similarity	NPC274121
0.9769	High Similarity	NPC50898
0.9769	High Similarity	NPC78540
0.9769	High Similarity	NPC213216
0.9701	High Similarity	NPC184536
0.9701	High Similarity	NPC146679
0.9701	High Similarity	NPC159275
0.9701	High Similarity	NPC241100
0.9701	High Similarity	NPC59951
0.9701	High Similarity	NPC269652
0.9701	High Similarity	NPC281207
0.9701	High Similarity	NPC103342
0.9701	High Similarity	NPC103904
0.9701	High Similarity	NPC230285
0.9699	High Similarity	NPC188947
0.9699	High Similarity	NPC99333
0.9699	High Similarity	NPC201395
0.9699	High Similarity	NPC280284
0.9695	High Similarity	NPC172262
0.963	High Similarity	NPC90582
0.963	High Similarity	NPC262094
0.963	High Similarity	NPC110969
0.963	High Similarity	NPC282300
0.963	High Similarity	NPC136840
0.9627	High Similarity	NPC301217
0.9627	High Similarity	NPC303633
0.9627	High Similarity	NPC53181
0.9627	High Similarity	NPC329203
0.9627	High Similarity	NPC216978
0.9627	High Similarity	NPC310135
0.9627	High Similarity	NPC222342
0.9627	High Similarity	NPC20709
0.9627	High Similarity	NPC96565
0.9627	High Similarity	NPC217186
0.9627	High Similarity	NPC55018
0.9627	High Similarity	NPC220062
0.9627	High Similarity	NPC225153
0.9627	High Similarity	NPC265871
0.9627	High Similarity	NPC274784
0.9627	High Similarity	NPC150648
0.9624	High Similarity	NPC290291
0.9624	High Similarity	NPC228661
0.9624	High Similarity	NPC188879
0.9624	High Similarity	NPC275055
0.9618	High Similarity	NPC57601
0.9615	High Similarity	NPC475589
0.9615	High Similarity	NPC31872
0.9615	High Similarity	NPC473584
0.9615	High Similarity	NPC113006
0.9615	High Similarity	NPC278556
0.9559	High Similarity	NPC226636
0.9559	High Similarity	NPC11561
0.9556	High Similarity	NPC6407
0.9556	High Similarity	NPC284550
0.9556	High Similarity	NPC129853
0.9556	High Similarity	NPC150522
0.9556	High Similarity	NPC76445
0.9556	High Similarity	NPC110228
0.9556	High Similarity	NPC270883
0.9556	High Similarity	NPC261227
0.9556	High Similarity	NPC188243
0.9556	High Similarity	NPC172986
0.9552	High Similarity	NPC124269
0.9552	High Similarity	NPC276905
0.9552	High Similarity	NPC118813
0.9549	High Similarity	NPC240593
0.9549	High Similarity	NPC187432
0.9549	High Similarity	NPC256042
0.9549	High Similarity	NPC281917
0.9549	High Similarity	NPC216361
0.9549	High Similarity	NPC116775
0.9542	High Similarity	NPC101294
0.9542	High Similarity	NPC129132
0.9542	High Similarity	NPC205468
0.9542	High Similarity	NPC87231
0.9542	High Similarity	NPC473655
0.9542	High Similarity	NPC25937
0.9542	High Similarity	NPC212631
0.9542	High Similarity	NPC10971
0.9542	High Similarity	NPC257756
0.9538	High Similarity	NPC137264
0.9538	High Similarity	NPC270369
0.9538	High Similarity	NPC5515
0.9489	High Similarity	NPC470216
0.9485	High Similarity	NPC3188
0.9485	High Similarity	NPC118840
0.9485	High Similarity	NPC4743
0.9485	High Similarity	NPC324386
0.9485	High Similarity	NPC147688
0.9485	High Similarity	NPC213322
0.9485	High Similarity	NPC205006
0.9485	High Similarity	NPC103362
0.9485	High Similarity	NPC312391
0.9485	High Similarity	NPC64908
0.9485	High Similarity	NPC156590
0.9481	High Similarity	NPC140890
0.9481	High Similarity	NPC261234
0.9478	High Similarity	NPC209560
0.9478	High Similarity	NPC294409
0.9478	High Similarity	NPC181124
0.9478	High Similarity	NPC162680
0.9478	High Similarity	NPC7013
0.9478	High Similarity	NPC243083
0.9478	High Similarity	NPC287246
0.9478	High Similarity	NPC12296
0.9478	High Similarity	NPC296490
0.9478	High Similarity	NPC13768
0.9478	High Similarity	NPC299379
0.9478	High Similarity	NPC303644
0.9478	High Similarity	NPC295261
0.9478	High Similarity	NPC79943
0.9478	High Similarity	NPC107586
0.9478	High Similarity	NPC116632
0.9478	High Similarity	NPC32441
0.9474	High Similarity	NPC239495
0.9474	High Similarity	NPC9985
0.947	High Similarity	NPC223457
0.947	High Similarity	NPC242294
0.947	High Similarity	NPC175098
0.947	High Similarity	NPC144051
0.947	High Similarity	NPC204960
0.947	High Similarity	NPC294593
0.947	High Similarity	NPC139813
0.947	High Similarity	NPC82225
0.947	High Similarity	NPC337373
0.947	High Similarity	NPC159623
0.947	High Similarity	NPC188646
0.947	High Similarity	NPC18877
0.947	High Similarity	NPC56031
0.947	High Similarity	NPC312318
0.947	High Similarity	NPC20560
0.947	High Similarity	NPC472365
0.947	High Similarity	NPC28753
0.947	High Similarity	NPC263670
0.947	High Similarity	NPC192304
0.9466	High Similarity	NPC262359
0.9466	High Similarity	NPC308037
0.9466	High Similarity	NPC64359
0.9466	High Similarity	NPC284424
0.9462	High Similarity	NPC115998
0.9462	High Similarity	NPC39753
0.942	High Similarity	NPC319752
0.942	High Similarity	NPC311741
0.942	High Similarity	NPC234629
0.942	High Similarity	NPC273538
0.942	High Similarity	NPC216538
0.9416	High Similarity	NPC167624
0.9416	High Similarity	NPC59739
0.9416	High Similarity	NPC76338
0.9416	High Similarity	NPC62840
0.9416	High Similarity	NPC220998
0.9416	High Similarity	NPC78803
0.9416	High Similarity	NPC228504
0.9416	High Similarity	NPC227579
0.9416	High Similarity	NPC161506
0.9416	High Similarity	NPC78
0.9416	High Similarity	NPC10937
0.9416	High Similarity	NPC223500
0.9416	High Similarity	NPC214236
0.9416	High Similarity	NPC328164
0.9416	High Similarity	NPC177354
0.9416	High Similarity	NPC64915
0.9416	High Similarity	NPC40833
0.9416	High Similarity	NPC1089
0.9416	High Similarity	NPC125855
0.9416	High Similarity	NPC182852
0.9416	High Similarity	NPC296917
0.9416	High Similarity	NPC200694
0.9416	High Similarity	NPC306829
0.9416	High Similarity	NPC66515
0.9416	High Similarity	NPC76372
0.9416	High Similarity	NPC148757
0.9416	High Similarity	NPC32739
0.9416	High Similarity	NPC166482
0.9416	High Similarity	NPC202981
0.9416	High Similarity	NPC473042
0.9416	High Similarity	NPC324134
0.9416	High Similarity	NPC107572
0.9416	High Similarity	NPC299080
0.9416	High Similarity	NPC265040
0.9416	High Similarity	NPC293852
0.9416	High Similarity	NPC37496
0.9416	High Similarity	NPC166934
0.9416	High Similarity	NPC194432
0.9416	High Similarity	NPC217083

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 NPC29353 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	386
0.1-0.2	965
0.2-0.3	1517
0.3-0.4	2675
0.4-0.5	1870
0.5-0.6	1190
0.6-0.7	355
0.7-0.8	122
0.8-0.85	40
0.85-0.9	20
0.9-0.95	10
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9478	High Similarity	NPD1552	Clinical (unspecified phase)
0.9478	High Similarity	NPD1550	Clinical (unspecified phase)
0.942	High Similarity	NPD4378	Clinical (unspecified phase)
0.9407	High Similarity	NPD1549	Phase 2
0.9328	High Similarity	NPD1510	Phase 2
0.9318	High Similarity	NPD1240	Approved
0.9179	High Similarity	NPD1607	Approved
0.9143	High Similarity	NPD7410	Clinical (unspecified phase)
0.9118	High Similarity	NPD2796	Approved
0.9071	High Similarity	NPD1511	Approved
0.8944	High Similarity	NPD1512	Approved
0.8904	High Similarity	NPD2801	Approved
0.8836	High Similarity	NPD1934	Approved
0.8803	High Similarity	NPD6799	Approved
0.8776	High Similarity	NPD2393	Clinical (unspecified phase)
0.8767	High Similarity	NPD7411	Suspended
0.8723	High Similarity	NPD3750	Approved
0.8716	High Similarity	NPD8443	Clinical (unspecified phase)
0.8714	High Similarity	NPD970	Clinical (unspecified phase)
0.8699	High Similarity	NPD4380	Phase 2
0.8603	High Similarity	NPD6859	Clinical (unspecified phase)
0.86	High Similarity	NPD4381	Clinical (unspecified phase)
0.86	High Similarity	NPD7075	Discontinued
0.8581	High Similarity	NPD6801	Discontinued
0.8571	High Similarity	NPD1551	Phase 2
0.8533	High Similarity	NPD3882	Suspended
0.8523	High Similarity	NPD7096	Clinical (unspecified phase)
0.8523	High Similarity	NPD7819	Suspended
0.8467	Intermediate Similarity	NPD3817	Phase 2
0.8446	Intermediate Similarity	NPD6599	Discontinued
0.8392	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.8392	Intermediate Similarity	NPD2800	Approved
0.837	Intermediate Similarity	NPD1203	Approved
0.8369	Intermediate Similarity	NPD3748	Approved
0.8367	Intermediate Similarity	NPD5403	Approved
0.8356	Intermediate Similarity	NPD5401	Approved
0.8355	Intermediate Similarity	NPD3749	Approved
0.8333	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.8321	Intermediate Similarity	NPD1548	Phase 1
0.8289	Intermediate Similarity	NPD7768	Phase 2
0.8269	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD6166	Phase 2
0.8269	Intermediate Similarity	NPD6167	Clinical (unspecified phase)
0.8269	Intermediate Similarity	NPD6168	Clinical (unspecified phase)
0.8264	Intermediate Similarity	NPD1243	Approved
0.8252	Intermediate Similarity	NPD2344	Approved
0.8228	Intermediate Similarity	NPD7054	Approved
0.8228	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8227	Intermediate Similarity	NPD6651	Approved
0.8209	Intermediate Similarity	NPD422	Phase 1
0.8194	Intermediate Similarity	NPD6959	Discontinued
0.8176	Intermediate Similarity	NPD7472	Approved
0.8165	Intermediate Similarity	NPD3818	Discontinued
0.8148	Intermediate Similarity	NPD9717	Approved
0.8125	Intermediate Similarity	NPD6797	Phase 2
0.8121	Intermediate Similarity	NPD920	Approved
0.8095	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD7251	Discontinued
0.8074	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.8071	Intermediate Similarity	NPD2313	Discontinued
0.8071	Intermediate Similarity	NPD3268	Approved
0.8063	Intermediate Similarity	NPD7074	Phase 3
0.8058	Intermediate Similarity	NPD6832	Phase 2
0.8056	Intermediate Similarity	NPD2935	Discontinued
0.8029	Intermediate Similarity	NPD3225	Approved
0.8027	Intermediate Similarity	NPD2309	Approved
0.8025	Intermediate Similarity	NPD7808	Phase 3
0.8025	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7987	Intermediate Similarity	NPD5402	Approved
0.7986	Intermediate Similarity	NPD7033	Discontinued
0.7986	Intermediate Similarity	NPD2799	Discontinued
0.7971	Intermediate Similarity	NPD2797	Approved
0.7958	Intermediate Similarity	NPD943	Approved
0.7941	Intermediate Similarity	NPD1610	Phase 2
0.7935	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7931	Intermediate Similarity	NPD6099	Approved
0.7931	Intermediate Similarity	NPD6100	Approved
0.7929	Intermediate Similarity	NPD4908	Phase 1
0.7914	Intermediate Similarity	NPD4338	Clinical (unspecified phase)
0.7914	Intermediate Similarity	NPD2798	Approved
0.7911	Intermediate Similarity	NPD6232	Discontinued
0.7901	Intermediate Similarity	NPD5953	Discontinued
0.7898	Intermediate Similarity	NPD5494	Approved
0.7891	Intermediate Similarity	NPD2654	Approved
0.7888	Intermediate Similarity	NPD7286	Phase 2
0.7875	Intermediate Similarity	NPD7473	Discontinued
0.7867	Intermediate Similarity	NPD2532	Approved
0.7867	Intermediate Similarity	NPD2534	Approved
0.7867	Intermediate Similarity	NPD2533	Approved
0.7862	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD4308	Phase 3
0.7842	Intermediate Similarity	NPD3267	Approved
0.7842	Intermediate Similarity	NPD3266	Approved
0.7838	Intermediate Similarity	NPD4628	Phase 3
0.7817	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD1933	Approved
0.7778	Intermediate Similarity	NPD9545	Approved
0.7778	Intermediate Similarity	NPD3226	Approved
0.7761	Intermediate Similarity	NPD9493	Approved
0.7744	Intermediate Similarity	NPD6559	Discontinued
0.7722	Intermediate Similarity	NPD919	Approved
0.7692	Intermediate Similarity	NPD1296	Phase 2
0.7669	Intermediate Similarity	NPD1241	Discontinued
0.7655	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7643	Intermediate Similarity	NPD4288	Approved
0.764	Intermediate Similarity	NPD3926	Phase 2
0.7635	Intermediate Similarity	NPD2346	Discontinued
0.7626	Intermediate Similarity	NPD1608	Approved
0.7626	Intermediate Similarity	NPD3972	Approved
0.7625	Intermediate Similarity	NPD1247	Approved
0.76	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD4307	Phase 2
0.758	Intermediate Similarity	NPD1465	Phase 2
0.7569	Intermediate Similarity	NPD411	Approved
0.7566	Intermediate Similarity	NPD7390	Discontinued
0.7561	Intermediate Similarity	NPD5844	Phase 1
0.7558	Intermediate Similarity	NPD4363	Phase 3
0.7558	Intermediate Similarity	NPD4360	Phase 2
0.7552	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7535	Intermediate Similarity	NPD1019	Discontinued
0.7534	Intermediate Similarity	NPD5124	Phase 1
0.7534	Intermediate Similarity	NPD230	Phase 1
0.7534	Intermediate Similarity	NPD447	Suspended
0.7534	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7532	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7514	Intermediate Similarity	NPD4361	Phase 2
0.7514	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1481	Phase 2
0.7483	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7471	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.747	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.7466	Intermediate Similarity	NPD1613	Approved
0.7466	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7448	Intermediate Similarity	NPD6798	Discontinued
0.7448	Intermediate Similarity	NPD3764	Approved
0.7431	Intermediate Similarity	NPD1008	Clinical (unspecified phase)
0.7429	Intermediate Similarity	NPD1535	Discovery
0.7429	Intermediate Similarity	NPD1201	Approved
0.7421	Intermediate Similarity	NPD2296	Approved
0.741	Intermediate Similarity	NPD17	Approved
0.741	Intermediate Similarity	NPD1729	Discontinued
0.7403	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7391	Intermediate Similarity	NPD1894	Discontinued
0.7383	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD4625	Phase 3
0.7378	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7343	Intermediate Similarity	NPD1470	Approved
0.7338	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7326	Intermediate Similarity	NPD4287	Approved
0.7324	Intermediate Similarity	NPD4749	Approved
0.7321	Intermediate Similarity	NPD6104	Discontinued
0.732	Intermediate Similarity	NPD2354	Approved
0.7303	Intermediate Similarity	NPD1652	Phase 2
0.7296	Intermediate Similarity	NPD6844	Discontinued
0.7289	Intermediate Similarity	NPD3751	Discontinued
0.7285	Intermediate Similarity	NPD1471	Phase 3
0.7279	Intermediate Similarity	NPD6233	Phase 2
0.7273	Intermediate Similarity	NPD1876	Approved
0.7256	Intermediate Similarity	NPD5711	Approved
0.7256	Intermediate Similarity	NPD5710	Approved
0.7233	Intermediate Similarity	NPD5890	Approved
0.7233	Intermediate Similarity	NPD5889	Approved
0.723	Intermediate Similarity	NPD3142	Approved
0.723	Intermediate Similarity	NPD3140	Approved
0.7226	Intermediate Similarity	NPD7212	Phase 2
0.7226	Intermediate Similarity	NPD7213	Phase 3
0.7222	Intermediate Similarity	NPD1164	Approved
0.7222	Intermediate Similarity	NPD6971	Discontinued
0.7215	Intermediate Similarity	NPD7458	Discontinued
0.7195	Intermediate Similarity	NPD7199	Phase 2
0.7186	Intermediate Similarity	NPD5940	Clinical (unspecified phase)
0.7181	Intermediate Similarity	NPD6355	Discontinued
0.7179	Intermediate Similarity	NPD7447	Phase 1
0.7179	Intermediate Similarity	NPD4662	Approved
0.7179	Intermediate Similarity	NPD4661	Approved
0.7171	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD2353	Approved
0.717	Intermediate Similarity	NPD6585	Discontinued
0.7169	Intermediate Similarity	NPD2403	Approved
0.7164	Intermediate Similarity	NPD9266	Approved
0.7164	Intermediate Similarity	NPD74	Approved
0.7161	Intermediate Similarity	NPD7440	Discontinued
0.7152	Intermediate Similarity	NPD7229	Phase 3
0.7152	Intermediate Similarity	NPD3787	Discontinued
0.7151	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3027	Phase 3
0.7143	Intermediate Similarity	NPD7003	Approved
0.7123	Intermediate Similarity	NPD2861	Phase 2
0.7123	Intermediate Similarity	NPD9494	Approved
0.7108	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7107	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD5408	Approved
0.7105	Intermediate Similarity	NPD5405	Approved
0.7105	Intermediate Similarity	NPD5404	Approved
0.7105	Intermediate Similarity	NPD5406	Approved
0.7104	Intermediate Similarity	NPD7584	Approved
0.7097	Intermediate Similarity	NPD3887	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