NPASS Compound

Structure

CID100887 OpenBabel06191715442D 23 25 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 2 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 2 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	316.06
Volume:	300.063
LogP:	2.742
LogD:	2.014
LogS:	-3.635
# Rotatable Bonds:	2
TPSA:	120.36
# H-Bond Aceptor:	7
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	7

MedChem Properties

QED Drug-Likeness Score:	0.535
Synthetic Accessibility Score:	2.544
Fsp3:	0.062
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	2
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.047
MDCK Permeability:	1.0654862308001611e-05
Pgp-inhibitor:	0.011
Pgp-substrate:	0.581
Human Intestinal Absorption (HIA):	0.067
20% Bioavailability (F20%):	0.817
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002
Plasma Protein Binding (PPB):	94.9066390991211%
Volume Distribution (VD):	0.538
Pgp-substrate:	11.194649696350098%

ADMET: Metabolism

CYP1A2-inhibitor:	0.956
CYP1A2-substrate:	0.82
CYP2C19-inhibitor:	0.073
CYP2C19-substrate:	0.053
CYP2C9-inhibitor:	0.615
CYP2C9-substrate:	0.719
CYP2D6-inhibitor:	0.362
CYP2D6-substrate:	0.323
CYP3A4-inhibitor:	0.267
CYP3A4-substrate:	0.104

ADMET: Excretion

Clearance (CL):	6.273
Half-life (T1/2):	0.904

ADMET: Toxicity

hERG Blockers:	0.116
Human Hepatotoxicity (H-HT):	0.052
Drug-inuced Liver Injury (DILI):	0.932
AMES Toxicity:	0.542
Rat Oral Acute Toxicity:	0.051
Maximum Recommended Daily Dose:	0.455
Skin Sensitization:	0.939
Carcinogencity:	0.08
Eye Corrosion:	0.004
Eye Irritation:	0.93
Respiratory Toxicity:	0.217

Download Data

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

Natural Product: NPC100887

Natural Product ID:	NPC100887
*Common Name:**	Eupafolin
IUPAC Name:	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
Synonyms:	6-Methoxy 5,7,3',4'-Tetrahydroxyflavone; 6-Methoxyluteolin; Eupafolin; Pedaltin
Standard InCHIKey:	FHHSEFRSDKWJKJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
SMILES:	COc1c(cc2c(c(=O)cc(c3ccc(c(c3)O)O)o2)c1O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL172350
PubChem CID:	5317284
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0002585] O-methylated flavonoids [CHEMONTID:0002591] 6-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
NPO14367	Hypericum hirsutum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/BF00597593]
NPO10304	Colletotrichum gloeosporioides	Species	Glomerellaceae	Eukaryota	Artemisia mongolica	n.a.	n.a.	PMID[11087599]
NPO16484	Muraltia heisteria	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11858755]
NPO4462	Tripterygium doianum	Species	Celastraceae	Eukaryota	n.a.	branch	n.a.	PMID[12165306]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	Whole plant	Songyang County, Zhejiang Province, China	n.a.	PMID[15387644]
NPO17691	Santalum album	Species	Santalaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15974602]
NPO22460	Vernonia pachyclada	Species	Asteraceae	Eukaryota	n.a.	Madagascar rainforest	n.a.	PMID[16180816]
NPO17782	Inula britannica	Species	Asteraceae	Eukaryota	flowers	n.a.	n.a.	PMID[16643020]
NPO14775	Eupenicillium javanicum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17711347]
NPO22874	Bombyx mori	Species	Bombycidae	Eukaryota	n.a.	n.a.	n.a.	PMID[18071251]
NPO22874	Bombyx mori	Species	Bombycidae	Eukaryota	n.a.	faeces	n.a.	PMID[18323202]
NPO14775	Eupenicillium javanicum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18771240]
NPO15819	Hunteria zeylanica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19388660]
NPO8662	Lantana fucata	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19634889]
NPO25456	Cortinarius infractus	Species	Cortinariaceae	Eukaryota	Toadstool	n.a.	n.a.	PMID[20176490]
NPO25579	Alstonia pneumatophora	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20576577]
NPO17462	Pouteria sapota	Species	Sapotaceae	Eukaryota	n.a.	ripe fruit	n.a.	PMID[21214217]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	whole plant	n.a.	PMID[21428416]
NPO15819	Hunteria zeylanica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21524573]
NPO2286	Fischerella muscicola	Species	Hapalosiphonaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22863526]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22870812]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23435948]
NPO12721	Liriodendron tulipifera	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23501116]
NPO17620	Rhodopirellula baltica	Species	Planctomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[23826385]
NPO10051	Phyla nodiflora	Species	Verbenaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[25140335]
NPO12737.1	Torreya fargesii var. yunnanensis	Varieties	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25495612]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25737008]
NPO26138	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26020634]
NPO17462	Pouteria sapota	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26057604]
NPO9124	Inula japonica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27276091]
NPO17346	Salvia plebeia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27933899]
NPO15819	Hunteria zeylanica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28362501]
NPO17346	Salvia plebeia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28960981]
NPO10304	Colletotrichum gloeosporioides	Species	Glomerellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29035525]
NPO759	Asphodelus tenuifolius	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30063349]
NPO15473	Ocotea heterochroma	Species	Lauraceae	Eukaryota	leaves	n.a.	n.a.	PMID[30188730]
NPO26138	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[8229021]
NPO4462	Tripterygium doianum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO20640	Aloysia triphylla	Species	Verbenaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO1786	Pyrus pyrifolia	Species	Rosaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO17462	Pouteria sapota	Species	Sapotaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO11291	Styrax benzoin	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7527	Isodon leucophyllus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27725	Artemisia vestita	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17346	Salvia plebeia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17106	Phyllanthus discoides	Species	Leiothrichidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5118	Zanthoxylum myriacanthum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30681	Lippia nodiflora	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18920	Hexalobus crispiflorus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12721	Liriodendron tulipifera	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1786	Pyrus pyrifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17949	Gentiana thunbergii	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17691	Santalum album	Species	Santalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22874	Bombyx mori	Species	Bombycidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29832	Eupatorium cuneifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17464	Uncaria sessilifructus	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17782	Inula britannica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9124	Inula japonica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7362	Thalictrum omeiense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3485	Eupatorium subhastatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23653	Nepeta hindostana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26138	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11583	Calycanthus floridus	Species	Calycanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15819	Hunteria zeylanica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4462	Tripterygium doianum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[Phytochemistry, 2004, 65, 2071]
NPO8594	Eupatorium glaucescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17464	Uncaria sessilifructus	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7527	Isodon leucophyllus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29082	Persicaria hydropiper	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26719	Tetrapanax papyrifer	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18920	Hexalobus crispiflorus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17106	Phyllanthus discoides	Species	Leiothrichidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11452	Pterocarpus officinalis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15771	Polygonatum prattii	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20969	Pseudognaphalium affine	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14039	Leucaena leucocephala	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5118	Zanthoxylum myriacanthum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12721	Liriodendron tulipifera	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10051	Phyla nodiflora	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11583	Calycanthus floridus	Species	Calycanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27725	Artemisia vestita	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11291	Styrax benzoin	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15819	Hunteria zeylanica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8964	Herba lagotidis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO4462	Tripterygium doianum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1252	Aglaia grandis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12737.1	Torreya fargesii var. yunnanensis	Varieties	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17949	Gentiana thunbergii	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7362	Thalictrum omeiense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23653	Nepeta hindostana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17346	Salvia plebeia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3485	Eupatorium subhastatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17782	Inula britannica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17691	Santalum album	Species	Santalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26396	Coprinopsis atramentaria	Species	Psathyrellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26138	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9124	Inula japonica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1786	Pyrus pyrifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22874	Bombyx mori	Species	Bombycidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26138	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17782	Inula britannica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12721	Liriodendron tulipifera	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17346	Salvia plebeia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17106	Phyllanthus discoides	Species	Leiothrichidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO30681	Lippia nodiflora	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23653	Nepeta hindostana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9124	Inula japonica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27725	Artemisia vestita	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17691	Santalum album	Species	Santalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11583	Calycanthus floridus	Species	Calycanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11291	Styrax benzoin	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29832	Eupatorium cuneifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22874	Bombyx mori	Species	Bombycidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14367	Hypericum hirsutum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11291	Styrax benzoin	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17691	Santalum album	Species	Santalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17782	Inula britannica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9124	Inula japonica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17792	Penicillium lapidosum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8634	Podocarpus mannii	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24861	Usnea aciculifera	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17875	Erythroxylum microphyllum	Species	Erythroxylaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6388	Mulguraea tridens	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10483	Chrysanthemum sinense	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17155	Selaginella apoda	Species	Selaginellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15473	Ocotea heterochroma	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12153	Adenia globosa	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20640	Aloysia triphylla	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22460	Vernonia pachyclada	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7527	Isodon leucophyllus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14367	Hypericum hirsutum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25456	Cortinarius infractus	Species	Cortinariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19268	Climacostomum virens	Species	Climacostomidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11583	Calycanthus floridus	Species	Calycanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23338	Cribrochalina dura	Species	Niphatidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15819	Hunteria zeylanica	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23653	Nepeta hindostana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29082	Persicaria hydropiper	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17106	Phyllanthus discoides	Species	Leiothrichidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12737.1	Torreya fargesii var. yunnanensis	Varieties	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10798	Cis punctifer	Species	Ciidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16484	Muraltia heisteria	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17464	Uncaria sessilifructus	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14201	Riccia fluitans	Species	Ricciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17407	Bauhinia splendens	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15771	Polygonatum prattii	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17620	Rhodopirellula baltica	Species	Planctomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO557	Bhesa nitidissima	Species	Centroplacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO290	Gibberella lateritium	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO18445	Puccinia coronata	Species	Pucciniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19005	Engleromyces goetzei	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO17032	Knautia silvatica	Species	Caprifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13470	Satureja odora	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2709	Flindersia dissosperma	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20969	Pseudognaphalium affine	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20993	Bystropogon mollis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25270	Trichoderma roseum	Species	Hypocreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10304	Colletotrichum gloeosporioides	Species	Glomerellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2590	Cordia elaeagnoides	Species	Cordiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26396	Coprinopsis atramentaria	Species	Psathyrellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25066	Werneria stuebelii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12613	Catunaregam tomentosa	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO851	Eupatorium lindleyanum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1786	Pyrus pyrifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17782	Inula britannica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11452	Pterocarpus officinalis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19509	Euodia lunu-ankenda	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11544	Vernonia lanuginosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7968	Artemisia kurramensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26719	Tetrapanax papyrifer	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2286	Fischerella muscicola	Species	Hapalosiphonaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO24959	Chaenomeles cathayensis	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24451	Gaylussacia frondosa	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8594	Eupatorium glaucescens	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8662	Lantana fucata	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5118	Zanthoxylum myriacanthum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15031	Senecio microglossus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17205	Laurencia thyrsifera	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26459	Lissoclinum fragile	Species	Didemnidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14775	Eupenicillium javanicum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7779	Impatiens edgeworthii	Species	Balsaminaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17105	Phaenocoma prolifera	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO540	Anaphalis araneosa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10081	Othonna sedifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16515	Siphonoglossa mexicana	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO17691	Santalum album	Species	Santalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16738	Leptogorgia gilchristi	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25551	Monodora grandiflora	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10051	Phyla nodiflora	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12721	Liriodendron tulipifera	Species	Magnoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14133	Eupatorium perfoliatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9124	Inula japonica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17346	Salvia plebeia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO669	Crepis pygmaea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25579	Alstonia pneumatophora	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24904	Mangifera gabonensis	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17640	Omphalotus nidiformis	Species	Omphalotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16763	Marrubium globosum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26138	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9265	Jasonia candicans	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7362	Thalictrum omeiense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18835	Aloe nobilis	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14039	Leucaena leucocephala	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11291	Styrax benzoin	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7566	Ptelea viscosa	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16352	Peperomia villipetiola	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22170	Actinoplanes awajinensis	Species	Micromonosporaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO7463	Ranzania japonica	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19968	Millettia ovalifolia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27725	Artemisia vestita	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6802	Rothmannia wittii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19430	Chondrococcus hornemanni	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO24761	Enicostema littorale	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16065	Micromeria japonica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9447	Tolypothrix tenuis	Species	Tolypothrichaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO9405	Siphocampylus foliosus	Species	Campanulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22874	Bombyx mori	Species	Bombycidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13706	Barleria acanthoides	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO759	Asphodelus tenuifolius	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15971	Teclea boiviniana	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25688	Mikania congesta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14027	Dacryodes normandii	Species	Burseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17949	Gentiana thunbergii	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4462	Tripterygium doianum	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18920	Hexalobus crispiflorus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1252	Aglaia grandis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17462	Pouteria sapota	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3485	Eupatorium subhastatum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10536	Rhabdonia verticillata	Species	Areschougiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8120	Episcia cupreata	Species	Gesneriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11100	Artemisia capillaris	Species	Asteraceae	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
NPO20640	NPC100887	Dried Or Powder	n.a.	2.599615402	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO42032	NPC100887	n.a.	n.a.	2.59962	n.a.	n.a.	mg/100g of FW	Database [Phenol-Explorer]

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

Biological Activity

Activity Type	# Activity
AC50	4
EC50	6
IC50	9
Others	89
Potency	57

Activity Type	# Activity
Cell Line	1
Individual Protein	64
NON-MOLECULAR	34
Organism	4
Others	56
Protein-Protein Interaction	1
SINGLE PROTEIN	1
Tissue	2
Uncleic Acid	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	94300.0	nM	PMID[453764]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	39100.0	nM	PMID[453764]
NPT4177	Individual Protein	NADPH oxidase 1	Rattus norvegicus	Activity	=	80.0	%	PMID[453766]
NPT4177	Individual Protein	NADPH oxidase 1	Rattus norvegicus	Activity	=	64.0	%	PMID[453766]
NPT4177	Individual Protein	NADPH oxidase 1	Rattus norvegicus	Activity	=	50.0	%	PMID[453766]
NPT4177	Individual Protein	NADPH oxidase 1	Rattus norvegicus	Activity	=	41.0	%	PMID[453766]
NPT4177	Individual Protein	NADPH oxidase 1	Rattus norvegicus	Activity	=	24.0	%	PMID[453766]
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	49.0	%	PMID[453767]
NPT1512	Individual Protein	Cell division protein kinase 5	Rattus norvegicus	EC50	=	40000.0	nM	PMID[453768]
NPT1580	Individual Protein	Salivary alpha-amylase	Homo sapiens	IC50	=	48000.0	nM	PMID[453769]
NPT1580	Individual Protein	Salivary alpha-amylase	Homo sapiens	Inhibition	=	99.4	%	PMID[453769]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	11220.2	nM	PMID[453771]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	8912.5	nM	PMID[453772]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	10000.0	nM	PMID[453771]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	=	6309.6	nM	PMID[453771]
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	50118.7	nM	PMID[453772]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	14125.4	nM	PMID[453771]
NPT3	Individual Protein	Thioredoxin glutathione reductase	Schistosoma mansoni	Potency	=	39810.7	nM	PMID[453771]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	50118.7	nM	PMID[453771]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	50118.7	nM	PMID[453772]
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	17740.7	nM	PMID[453772]
NPT538	Individual Protein	Niemann-Pick C1 protein	Homo sapiens	Potency	=	5623.4	nM	PMID[453771]
NPT58	Individual Protein	Bloom syndrome protein	Homo sapiens	Potency	=	44668.4	nM	PMID[453771]
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	Potency	=	6309.6	nM	PMID[453771]
NPT60	Individual Protein	Lysosomal alpha-glucosidase	Homo sapiens	Potency	=	10000.0	nM	PMID[453771]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	12589.3	nM	PMID[453772]
NPT4178	Individual Protein	M1-family aminopeptidase	Plasmodium falciparum 3D7	IC50	=	15570.0	nM	PMID[453771]
NPT61	Individual Protein	Beta-glucocerebrosidase	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[453771]
NPT532	Individual Protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	31622.8	nM	PMID[453773]
NPT2629	Individual Protein	FAD-linked sulfhydryl oxidase ALR	Homo sapiens	AC50	=	230.0	nM	PMID[453773]
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[453771]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	20587.8	nM	PMID[453771]
NPT63	Individual Protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[453771]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	12990.0	nM	PMID[453771]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[453772]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	n.a.	1995.3	nM	PMID[453772]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	n.a.	4466.8	nM	PMID[453771]
NPT65	Cell Line	HepG2	Homo sapiens	Potency	n.a.	11220.2	nM	PMID[453773]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	751.9	nM	PMID[453772]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	5011.9	nM	PMID[453773]
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	7943.3	nM	PMID[453773]
NPT484	Individual Protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	19011.5	nM	PMID[453771]
NPT534	Individual Protein	Phosphoglycerate kinase, glycosomal	Trypanosoma brucei brucei	Potency	n.a.	31622.8	nM	PMID[453773]
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	n.a.	8912.5	nM	PMID[453773]
NPT477	Individual Protein	DNA dC->dU-editing enzyme APOBEC-3G	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[453773]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	19952.6	nM	PMID[453773]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	7943.3	nM	PMID[453773]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	18356.4	nM	PMID[453773]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	23109.3	nM	PMID[453773]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[453773]
NPT535	Individual Protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[453773]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	3162.3	nM	PMID[453772]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	7079.5	nM	PMID[453771]
NPT446	Individual Protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[453773]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	<	100000.0	nM	PMID[453765]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	99.4	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	73.0	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	66.5	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	109.1	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	102.3	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	108.9	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	131.5	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	105.7	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	76.4	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	108.6	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	34.7	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	121.0	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	83.0	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	55.2	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	51.2	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	45.4	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	55.1	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	52.9	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	36.8	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	85.8	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	19.8	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	74.7	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	85.4	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	81.6	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	84.9	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	66.0	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	54.9	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	31.8	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	40.9	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	24.9	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	92.8	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	85.0	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	90.6	%	PMID[453766]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	88.6	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	41.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	98.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	104.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	51.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	42.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	12.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	50.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	39.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	54.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	45.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	46.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	40.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	19.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	87.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	83.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	86.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	77.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	71.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	69.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	78.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	23.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	29.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	18.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	102.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	96.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	82.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	103.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	105.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	94.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	90.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	99.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	97.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	101.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	93.0	%	PMID[453766]
NPT2	Others	Unspecified		Activity	=	100.0	%	PMID[453766]
NPT1593	Tissue	Liver	Rattus norvegicus	Activity	=	46.0	%	PMID[453766]
NPT1593	Tissue	Liver	Rattus norvegicus	Activity	=	15.0	%	PMID[453766]
NPT2	Others	Unspecified		IC50	=	25000.0	nM	PMID[453770]
NPT536	Uncleic Acid	microRNA 21	Homo sapiens	Potency	=	5211.9	nM	PMID[453771]
NPT795	Individual Protein	Zinc finger protein mex-5	Caenorhabditis elegans	EC50	=	36029.0	nM	PMID[453773]
NPT2	Others	Unspecified		EC50	>	110000.0	nM	PMID[453773]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	12589.3	nM	PMID[453772]
NPT797	Individual Protein	Cytoplasmic zinc-finger protein	Caenorhabditis elegans	EC50	=	93141.0	nM	PMID[453773]
NPT2	Others	Unspecified		Potency	n.a.	8912.5	nM	PMID[453771]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	1311.5	nM	PMID[453771]
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	17782.8	nM	PMID[453773]
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	7943.3	nM	PMID[453773]
NPT9	Individual Protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	3548.1	nM	PMID[453773]
NPT84	Individual Protein	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Rattus norvegicus	AC50	=	12728.0	nM	PMID[453773]
NPT2	Others	Unspecified		AC50	=	37190.0	nM	PMID[453773]
NPT2	Others	Unspecified		Potency	n.a.	6309.6	nM	PMID[453773]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	1041.8	nM	PMID[453771]
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[453773]
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	19952.6	nM	PMID[453772]
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	=	33100.0	nM	PMID[453774]
NPT27	Others	Unspecified		CC50	>	50000.0	nM	PMID[453774]
NPT821	Individual Protein	Werner syndrome ATP-dependent helicase	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[453773]
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[453773]
NPT2	Others	Unspecified		IC50	=	9885.0	nM	PMID[453771]
NPT2	Others	Unspecified		Potency	n.a.	1995.3	nM	PMID[453773]
NPT867	Individual Protein	Caspase-6	Homo sapiens	AC50	=	29320.0	nM	PMID[453771]
NPT2	Others	Unspecified		IC50	=	1835.0	nM	PMID[453771]
NPT22758	SINGLE PROTEIN	RNA-editing ligase 1, mitochondrial	Trypanosoma brucei brucei	IC50	>	96559.0	nM	PMID[453771]
NPT2	Others	Unspecified		Potency	n.a.	1122.0	nM	PMID[453773]
NPT2	Others	Unspecified		IC50	=	930.0	nM	PMID[453775]

☑ 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 NPC100887 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	517
0.1-0.2	2109
0.2-0.3	5319
0.3-0.4	11762
0.4-0.5	5179
0.5-0.6	3933
0.6-0.7	5142
0.7-0.8	4757
0.8-0.85	2013
0.85-0.9	1104
0.9-0.95	580
0.95-1	282

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC71334
1.0	High Similarity	NPC83508
1.0	High Similarity	NPC120163
1.0	High Similarity	NPC222830
1.0	High Similarity	NPC188203
1.0	High Similarity	NPC57030
1.0	High Similarity	NPC256283
1.0	High Similarity	NPC156222
1.0	High Similarity	NPC275722
1.0	High Similarity	NPC275836
1.0	High Similarity	NPC241498
1.0	High Similarity	NPC187498
1.0	High Similarity	NPC212678
1.0	High Similarity	NPC162313
1.0	High Similarity	NPC239128
1.0	High Similarity	NPC293183
1.0	High Similarity	NPC131624
1.0	High Similarity	NPC25270
1.0	High Similarity	NPC198826
1.0	High Similarity	NPC301323
0.9932	High Similarity	NPC255350
0.9932	High Similarity	NPC176775
0.9932	High Similarity	NPC274327
0.9932	High Similarity	NPC231018
0.9932	High Similarity	NPC183878
0.9932	High Similarity	NPC69394
0.9932	High Similarity	NPC160951
0.9932	High Similarity	NPC47781
0.9932	High Similarity	NPC145379
0.9932	High Similarity	NPC22519
0.9864	High Similarity	NPC146165
0.9864	High Similarity	NPC227325
0.9864	High Similarity	NPC163780
0.9864	High Similarity	NPC201136
0.9864	High Similarity	NPC167815
0.9864	High Similarity	NPC128863
0.9864	High Similarity	NPC44079
0.9864	High Similarity	NPC256612
0.9864	High Similarity	NPC213622
0.9864	High Similarity	NPC2476
0.9864	High Similarity	NPC280339
0.9864	High Similarity	NPC201451
0.9864	High Similarity	NPC4455
0.9864	High Similarity	NPC26227
0.9864	High Similarity	NPC138360
0.9864	High Similarity	NPC92659
0.9864	High Similarity	NPC50715
0.9864	High Similarity	NPC20830
0.9864	High Similarity	NPC183597
0.9864	High Similarity	NPC196439
0.9863	High Similarity	NPC142540
0.9862	High Similarity	NPC306821
0.9862	High Similarity	NPC184136
0.9797	High Similarity	NPC266960
0.9797	High Similarity	NPC43243
0.9797	High Similarity	NPC98661
0.9797	High Similarity	NPC247017
0.9797	High Similarity	NPC245546
0.9797	High Similarity	NPC49824
0.9796	High Similarity	NPC250822
0.9796	High Similarity	NPC75279
0.9796	High Similarity	NPC276409
0.9795	High Similarity	NPC226973
0.9795	High Similarity	NPC208043
0.9793	High Similarity	NPC287101
0.9793	High Similarity	NPC296197
0.9793	High Similarity	NPC17286
0.9793	High Similarity	NPC183950
0.9793	High Similarity	NPC223579
0.9793	High Similarity	NPC52005
0.9793	High Similarity	NPC137062
0.9793	High Similarity	NPC216318
0.9793	High Similarity	NPC259713
0.9732	High Similarity	NPC305663
0.9732	High Similarity	NPC287979
0.9732	High Similarity	NPC470402
0.9732	High Similarity	NPC75215
0.9732	High Similarity	NPC203891
0.9732	High Similarity	NPC227192
0.9732	High Similarity	NPC176665
0.9732	High Similarity	NPC224137
0.9732	High Similarity	NPC163524
0.9732	High Similarity	NPC101830
0.9732	High Similarity	NPC93376
0.9732	High Similarity	NPC189179
0.9732	High Similarity	NPC110070
0.973	High Similarity	NPC208197
0.973	High Similarity	NPC2928
0.9728	High Similarity	NPC39732
0.9728	High Similarity	NPC180234
0.9728	High Similarity	NPC120537
0.9728	High Similarity	NPC301123
0.9728	High Similarity	NPC199100
0.9728	High Similarity	NPC60972
0.9726	High Similarity	NPC45873
0.9724	High Similarity	NPC120464
0.9667	High Similarity	NPC143828
0.9667	High Similarity	NPC300943
0.9667	High Similarity	NPC4481
0.9667	High Similarity	NPC152166
0.9667	High Similarity	NPC204854
0.9667	High Similarity	NPC22472
0.9667	High Similarity	NPC191459
0.9667	High Similarity	NPC19687
0.9667	High Similarity	NPC7846
0.9667	High Similarity	NPC288669
0.9667	High Similarity	NPC105242
0.9667	High Similarity	NPC176300
0.9667	High Similarity	NPC253634
0.9667	High Similarity	NPC25495
0.9667	High Similarity	NPC18772
0.9667	High Similarity	NPC115798
0.9667	High Similarity	NPC9609
0.9667	High Similarity	NPC18607
0.9667	High Similarity	NPC261004
0.9667	High Similarity	NPC130894
0.9664	High Similarity	NPC472916
0.9664	High Similarity	NPC255106
0.9664	High Similarity	NPC474520
0.9664	High Similarity	NPC235165
0.9664	High Similarity	NPC292107
0.9662	High Similarity	NPC206238
0.9662	High Similarity	NPC271779
0.9662	High Similarity	NPC88645
0.9662	High Similarity	NPC292214
0.9662	High Similarity	NPC86485
0.9662	High Similarity	NPC167091
0.966	High Similarity	NPC200740
0.966	High Similarity	NPC54394
0.966	High Similarity	NPC225731
0.966	High Similarity	NPC117579
0.966	High Similarity	NPC252933
0.966	High Similarity	NPC125062
0.966	High Similarity	NPC308451
0.9658	High Similarity	NPC328119
0.9658	High Similarity	NPC48479
0.9658	High Similarity	NPC177298
0.9655	High Similarity	NPC61871
0.9655	High Similarity	NPC108406
0.9655	High Similarity	NPC239312
0.9655	High Similarity	NPC130230
0.9655	High Similarity	NPC275772
0.9655	High Similarity	NPC30647
0.9655	High Similarity	NPC55557
0.9655	High Similarity	NPC12200
0.9603	High Similarity	NPC476980
0.96	High Similarity	NPC472911
0.96	High Similarity	NPC78302
0.96	High Similarity	NPC48208
0.96	High Similarity	NPC245758
0.96	High Similarity	NPC156057
0.96	High Similarity	NPC210084
0.96	High Similarity	NPC7973
0.96	High Similarity	NPC78225
0.96	High Similarity	NPC472914
0.96	High Similarity	NPC29841
0.96	High Similarity	NPC99597
0.96	High Similarity	NPC475267
0.96	High Similarity	NPC472910
0.96	High Similarity	NPC235215
0.96	High Similarity	NPC162869
0.96	High Similarity	NPC472913
0.96	High Similarity	NPC472438
0.96	High Similarity	NPC474208
0.96	High Similarity	NPC474836
0.96	High Similarity	NPC222814
0.96	High Similarity	NPC96167
0.9597	High Similarity	NPC32557
0.9597	High Similarity	NPC189960
0.9597	High Similarity	NPC214138
0.9595	High Similarity	NPC209487
0.9595	High Similarity	NPC269451
0.9595	High Similarity	NPC245382
0.9595	High Similarity	NPC55205
0.9595	High Similarity	NPC39007
0.9595	High Similarity	NPC27208
0.9595	High Similarity	NPC131266
0.9595	High Similarity	NPC100971
0.9595	High Similarity	NPC35763
0.9595	High Similarity	NPC216769
0.9595	High Similarity	NPC181209
0.9595	High Similarity	NPC121522
0.9595	High Similarity	NPC82325
0.9595	High Similarity	NPC161277
0.9595	High Similarity	NPC100263
0.9595	High Similarity	NPC101996
0.9595	High Similarity	NPC291802
0.9595	High Similarity	NPC279989
0.9592	High Similarity	NPC61620
0.9592	High Similarity	NPC62042
0.9589	High Similarity	NPC195202
0.9589	High Similarity	NPC118726
0.9589	High Similarity	NPC12367
0.9539	High Similarity	NPC258331
0.9536	High Similarity	NPC193842
0.9533	High Similarity	NPC191146
0.9533	High Similarity	NPC100916
0.9533	High Similarity	NPC55619
0.9533	High Similarity	NPC200388
0.9533	High Similarity	NPC268161

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 NPC100887 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	477
0.1-0.2	1007
0.2-0.3	1906
0.3-0.4	2666
0.4-0.5	1670
0.5-0.6	937
0.6-0.7	334
0.7-0.8	101
0.8-0.85	32
0.85-0.9	12
0.9-0.95	4
0.95-1	4

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9932	High Similarity	NPD2801	Approved
0.9463	High Similarity	NPD1934	Approved
0.9448	High Similarity	NPD1511	Approved
0.932	High Similarity	NPD1512	Approved
0.915	High Similarity	NPD3882	Suspended
0.9145	High Similarity	NPD2393	Clinical (unspecified phase)
0.8961	High Similarity	NPD3817	Phase 2
0.8875	High Similarity	NPD3818	Discontinued
0.8868	High Similarity	NPD6168	Clinical (unspecified phase)
0.8868	High Similarity	NPD6167	Clinical (unspecified phase)
0.8868	High Similarity	NPD6166	Phase 2
0.8834	High Similarity	NPD4338	Clinical (unspecified phase)
0.882	High Similarity	NPD7054	Approved
0.8765	High Similarity	NPD7472	Approved
0.8742	High Similarity	NPD4378	Clinical (unspecified phase)
0.865	High Similarity	NPD7074	Phase 3
0.8616	High Similarity	NPD5494	Approved
0.8598	High Similarity	NPD6797	Phase 2
0.8545	High Similarity	NPD7251	Discontinued
0.8544	High Similarity	NPD4868	Clinical (unspecified phase)
0.8523	High Similarity	NPD1552	Clinical (unspecified phase)
0.8523	High Similarity	NPD1550	Clinical (unspecified phase)
0.8514	High Similarity	NPD1510	Phase 2
0.8494	Intermediate Similarity	NPD7808	Phase 3
0.8467	Intermediate Similarity	NPD1549	Phase 2
0.8462	Intermediate Similarity	NPD4380	Phase 2
0.8395	Intermediate Similarity	NPD6232	Discontinued
0.8375	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.8367	Intermediate Similarity	NPD943	Approved
0.8367	Intermediate Similarity	NPD1240	Approved
0.8365	Intermediate Similarity	NPD5402	Approved
0.8354	Intermediate Similarity	NPD7473	Discontinued
0.8333	Intermediate Similarity	NPD1247	Approved
0.8333	Intermediate Similarity	NPD2796	Approved
0.8312	Intermediate Similarity	NPD6799	Approved
0.8302	Intermediate Similarity	NPD1465	Phase 2
0.8261	Intermediate Similarity	NPD7075	Discontinued
0.8258	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.8255	Intermediate Similarity	NPD1607	Approved
0.8224	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.8187	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8144	Intermediate Similarity	NPD5844	Phase 1
0.8125	Intermediate Similarity	NPD6801	Discontinued
0.8095	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8075	Intermediate Similarity	NPD7819	Suspended
0.8067	Intermediate Similarity	NPD230	Phase 1
0.8067	Intermediate Similarity	NPD447	Suspended
0.8047	Intermediate Similarity	NPD7993	Clinical (unspecified phase)
0.8036	Intermediate Similarity	NPD7804	Clinical (unspecified phase)
0.8027	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.8025	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.8012	Intermediate Similarity	NPD3926	Phase 2
0.8	Intermediate Similarity	NPD6599	Discontinued
0.8	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD3750	Approved
0.8	Intermediate Similarity	NPD1613	Approved
0.7988	Intermediate Similarity	NPD919	Approved
0.7974	Intermediate Similarity	NPD2935	Discontinued
0.795	Intermediate Similarity	NPD7411	Suspended
0.7935	Intermediate Similarity	NPD2800	Approved
0.7925	Intermediate Similarity	NPD5403	Approved
0.7911	Intermediate Similarity	NPD5401	Approved
0.7908	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7892	Intermediate Similarity	NPD6959	Discontinued
0.7857	Intermediate Similarity	NPD1551	Phase 2
0.7818	Intermediate Similarity	NPD3749	Approved
0.7812	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.78	Intermediate Similarity	NPD3027	Phase 3
0.7791	Intermediate Similarity	NPD6559	Discontinued
0.7785	Intermediate Similarity	NPD9494	Approved
0.7771	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7764	Intermediate Similarity	NPD1653	Approved
0.7748	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7712	Intermediate Similarity	NPD1933	Approved
0.7702	Intermediate Similarity	NPD920	Approved
0.7692	Intermediate Similarity	NPD2344	Approved
0.7688	Intermediate Similarity	NPD2534	Approved
0.7688	Intermediate Similarity	NPD2532	Approved
0.7688	Intermediate Similarity	NPD2533	Approved
0.7684	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7677	Intermediate Similarity	NPD3748	Approved
0.7661	Intermediate Similarity	NPD3751	Discontinued
0.7651	Intermediate Similarity	NPD7768	Phase 2
0.7647	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7635	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7632	Intermediate Similarity	NPD2313	Discontinued
0.7625	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.761	Intermediate Similarity	NPD6190	Approved
0.7607	Intermediate Similarity	NPD3226	Approved
0.7595	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7595	Intermediate Similarity	NPD1243	Approved
0.7578	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD7199	Phase 2
0.7564	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.756	Intermediate Similarity	NPD6234	Discontinued
0.7547	Intermediate Similarity	NPD4628	Phase 3
0.7533	Intermediate Similarity	NPD1203	Approved
0.7529	Intermediate Similarity	NPD3787	Discontinued
0.7516	Intermediate Similarity	NPD6099	Approved
0.7516	Intermediate Similarity	NPD6100	Approved
0.75	Intermediate Similarity	NPD2309	Approved
0.75	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7485	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7468	Intermediate Similarity	NPD2346	Discontinued
0.7466	Intermediate Similarity	NPD1548	Phase 1
0.7453	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7452	Intermediate Similarity	NPD2799	Discontinued
0.745	Intermediate Similarity	NPD9269	Phase 2
0.7443	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD6651	Approved
0.7429	Intermediate Similarity	NPD5953	Discontinued
0.7416	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD7286	Phase 2
0.7403	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.7386	Intermediate Similarity	NPD7685	Pre-registration
0.7383	Intermediate Similarity	NPD422	Phase 1
0.7372	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD6844	Discontinued
0.7365	Intermediate Similarity	NPD37	Approved
0.7337	Intermediate Similarity	NPD4965	Approved
0.7337	Intermediate Similarity	NPD4967	Phase 2
0.7337	Intermediate Similarity	NPD4966	Approved
0.7333	Intermediate Similarity	NPD9717	Approved
0.7301	Intermediate Similarity	NPD7390	Discontinued
0.729	Intermediate Similarity	NPD3268	Approved
0.7283	Intermediate Similarity	NPD5242	Approved
0.7273	Intermediate Similarity	NPD6832	Phase 2
0.7273	Intermediate Similarity	NPD4908	Phase 1
0.7267	Intermediate Similarity	NPD1610	Phase 2
0.7267	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7257	Intermediate Similarity	NPD7228	Approved
0.7255	Intermediate Similarity	NPD2798	Approved
0.7244	Intermediate Similarity	NPD6233	Phase 2
0.7237	Intermediate Similarity	NPD3225	Approved
0.7233	Intermediate Similarity	NPD7033	Discontinued
0.7233	Intermediate Similarity	NPD4308	Phase 3
0.7222	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7219	Intermediate Similarity	NPD1608	Approved
0.7208	Intermediate Similarity	NPD3018	Phase 2
0.7202	Intermediate Similarity	NPD6385	Approved
0.7202	Intermediate Similarity	NPD6386	Approved
0.7195	Intermediate Similarity	NPD4357	Discontinued
0.719	Intermediate Similarity	NPD2797	Approved
0.7182	Intermediate Similarity	NPD8434	Phase 2
0.7181	Intermediate Similarity	NPD9268	Approved
0.7179	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7179	Intermediate Similarity	NPD411	Approved
0.7176	Intermediate Similarity	NPD5353	Approved
0.7162	Intermediate Similarity	NPD5536	Phase 2
0.716	Intermediate Similarity	NPD2654	Approved
0.7152	Intermediate Similarity	NPD7422	Clinical (unspecified phase)
0.7151	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD2403	Approved
0.7135	Intermediate Similarity	NPD4363	Phase 3
0.7135	Intermediate Similarity	NPD4360	Phase 2
0.7128	Intermediate Similarity	NPD6778	Approved
0.7128	Intermediate Similarity	NPD6780	Approved
0.7128	Intermediate Similarity	NPD6776	Approved
0.7128	Intermediate Similarity	NPD6782	Approved
0.7128	Intermediate Similarity	NPD6781	Approved
0.7128	Intermediate Similarity	NPD6777	Approved
0.7128	Intermediate Similarity	NPD6779	Approved
0.7126	Intermediate Similarity	NPD5710	Approved
0.7126	Intermediate Similarity	NPD5711	Approved
0.7111	Intermediate Similarity	NPD8313	Approved
0.7111	Intermediate Similarity	NPD8312	Approved
0.7108	Intermediate Similarity	NPD1940	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD1481	Phase 2
0.7103	Intermediate Similarity	NPD228	Approved
0.7097	Intermediate Similarity	NPD2861	Phase 2
0.7078	Intermediate Similarity	NPD3266	Approved
0.7078	Intermediate Similarity	NPD1470	Approved
0.7078	Intermediate Similarity	NPD3267	Approved
0.7076	Intermediate Similarity	NPD4288	Approved
0.707	Intermediate Similarity	NPD6798	Discontinued
0.7059	Intermediate Similarity	NPD2982	Phase 2
0.7059	Intermediate Similarity	NPD2983	Phase 2
0.7056	Intermediate Similarity	NPD7549	Discontinued
0.7055	Intermediate Similarity	NPD1652	Phase 2
0.7048	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD1535	Discovery
0.7039	Intermediate Similarity	NPD1201	Approved
0.7035	Intermediate Similarity	NPD2899	Discontinued
0.7029	Intermediate Similarity	NPD7229	Phase 3
0.702	Intermediate Similarity	NPD17	Approved
0.7016	Intermediate Similarity	NPD7435	Discontinued
0.7006	Intermediate Similarity	NPD4625	Phase 3
0.7005	Intermediate Similarity	NPD4362	Clinical (unspecified phase)
0.7005	Intermediate Similarity	NPD4361	Phase 2
0.7	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD9545	Approved
0.6995	Remote Similarity	NPD7584	Approved
0.6995	Remote Similarity	NPD8150	Discontinued
0.6993	Remote Similarity	NPD2981	Phase 2
0.6981	Remote Similarity	NPD1558	Phase 1
0.6981	Remote Similarity	NPD4307	Phase 2
0.698	Remote Similarity	NPD9493	Approved
0.6977	Remote Similarity	NPD2296	Approved
0.697	Remote Similarity	NPD2354	Approved
0.6962	Remote Similarity	NPD1296	Phase 2

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