NPASS Compound

Structure

CID131624 OpenBabel06191715492D 21 23 0 0 0 0 0 0 0 0999 V2000 -2.5981 -1.5000 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 -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 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 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 -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 -2.5981 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 -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 -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 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 18 2 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	284.07
Volume:	282.482
LogP:	3.486
LogD:	2.902
LogS:	-3.781
# Rotatable Bonds:	2
TPSA:	79.9
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	5

MedChem Properties

QED Drug-Likeness Score:	0.756
Synthetic Accessibility Score:	2.288
Fsp3:	0.062
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	1
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.884
MDCK Permeability:	1.589528073964175e-05
Pgp-inhibitor:	0.454
Pgp-substrate:	0.019
Human Intestinal Absorption (HIA):	0.012
20% Bioavailability (F20%):	0.008
30% Bioavailability (F30%):	0.962

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.012
Plasma Protein Binding (PPB):	96.63146209716797%
Volume Distribution (VD):	0.557
Pgp-substrate:	5.989288330078125%

ADMET: Metabolism

CYP1A2-inhibitor:	0.975
CYP1A2-substrate:	0.812
CYP2C19-inhibitor:	0.588
CYP2C19-substrate:	0.066
CYP2C9-inhibitor:	0.792
CYP2C9-substrate:	0.861
CYP2D6-inhibitor:	0.685
CYP2D6-substrate:	0.296
CYP3A4-inhibitor:	0.477
CYP3A4-substrate:	0.144

ADMET: Excretion

Clearance (CL):	4.507
Half-life (T1/2):	0.727

ADMET: Toxicity

hERG Blockers:	0.02
Human Hepatotoxicity (H-HT):	0.085
Drug-inuced Liver Injury (DILI):	0.966
AMES Toxicity:	0.653
Rat Oral Acute Toxicity:	0.122
Maximum Recommended Daily Dose:	0.083
Skin Sensitization:	0.858
Carcinogencity:	0.447
Eye Corrosion:	0.005
Eye Irritation:	0.882
Respiratory Toxicity:	0.481

Download Data

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

Natural Product: NPC131624

Natural Product ID:	NPC131624
*Common Name:**	Wogonin
IUPAC Name:	5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one
Synonyms:	Wogonin
Standard InCHIKey:	XLTFNNCXVBYBSX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3
SMILES:	COc1c(O)cc(c2c1oc(cc2=O)c1ccccc1)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL16171
PubChem CID:	5281703
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0002585] O-methylated flavonoids [CHEMONTID:0002593] 8-O-methylated flavonoids

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

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	2007; 2008	DOI[10.1007/s11746-010-1589-7]
NPO24846	Astragalus membranaceus	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	DOI[10.1021/np50075a009]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[11000020]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	cotyledon	n.a.	PMID[11283027]
NPO21324	Plantago major	Species	Plantaginaceae	Eukaryota	Whole Plant	the surroundings of Uppsala, Sweden	1998-SEP	PMID[11421736]
NPO21324	Plantago major	Species	Plantaginaceae	Eukaryota	Entire plants	the surroundings of Uppsala, Sweden	1998-SEP	PMID[11421736]
NPO10830	Dictamnus dasycarpus	Species	Rutaceae	Eukaryota	Root barks	n.a.	n.a.	PMID[11473427]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	seed	n.a.	PMID[12670184]
NPO9096	Scutellaria lateriflora	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12713409]
NPO14915	Uvaria acuminata	Species	Annonaceae	Eukaryota	n.a.	root	n.a.	PMID[14709883]
NPO11597	Stellaria dichotoma	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15387643]
NPO11597.1	Stellaria dichotoma var. lanceolata	Under-species	Caryophyllaceae	Eukaryota	n.a.	root	n.a.	PMID[15467234]
NPO15715	Astragalus mongholicus	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[15763368]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	root	n.a.	PMID[15894448]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	leaf	n.a.	PMID[15894448]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[16309325]
NPO11597	Stellaria dichotoma	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16309326]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	aerial parts	purchased in Juhuacun herbal market, Kunming, Yunnan Province, China	2002-Oct	PMID[16562826]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	Seoul, Korea	2000-Jun	PMID[16643034]
NPO20111	Anthemis auriculata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16643047]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[16755060]
NPO24846	Astragalus membranaceus	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[17253088]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[17666848]
NPO16755	Saposhnikovia divaricata	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17703773]
NPO10830	Dictamnus dasycarpus	Species	Rutaceae	Eukaryota	root bark	n.a.	n.a.	PMID[18198838]
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]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	fruit	n.a.	n.a.	PMID[18505286]
NPO20111	Anthemis auriculata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19299148]
NPO9096	Scutellaria lateriflora	Species	Lamiaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[19555121]
NPO9096	Scutellaria lateriflora	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19555121]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	fruit	n.a.	n.a.	PMID[19650637]
NPO11748	Eunicea knighti	Species	Plexauridae	Eukaryota	n.a.	Santa Marta Bay, Colombian Caribbean	2007-MAY	PMID[19778088]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19785430]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19829679]
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]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[21087019]
NPO11597.1	Stellaria dichotoma var. lanceolata	Under-species	Caryophyllaceae	Eukaryota	roots	n.a.	n.a.	PMID[21090796]
NPO11597.1	Stellaria dichotoma var. lanceolata	Under-species	Caryophyllaceae	Eukaryota	n.a.	root	n.a.	PMID[21090796]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	seed	n.a.	PMID[21348467]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[21401114]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21598983]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	leaf	n.a.	PMID[22026410]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22314230]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[22537213]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	fruits	n.a.	n.a.	PMID[23305920]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23521110]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	seed	n.a.	PMID[23672042]
NPO21324	Plantago major	Species	Plantaginaceae	Eukaryota	n.a.	seed	n.a.	PMID[24895551]
NPO24846	Astragalus membranaceus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25068786]
NPO9096	Scutellaria lateriflora	Species	Lamiaceae	Eukaryota	aerial part	n.a.	n.a.	PMID[25442304]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	whole plants	Nanning District, Guangxi Province, China	2012-Sep	PMID[25647077]
NPO3428	Undaria pinnatifida	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25749794]
NPO15715	Astragalus mongholicus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25844502]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	roots	n.a.	n.a.	PMID[26259802]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	aerial parts	Seoul, Korea	n.a.	PMID[26331882]
NPO16850	Eucommia ulmoides	Species	Eucommiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26767291]
NPO16850	Eucommia ulmoides	Species	Eucommiaceae	Eukaryota	n.a.	bark	n.a.	PMID[26767291]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Peanut Skins	n.a.	n.a.	PMID[28231711]
NPO24846	Astragalus membranaceus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30758201]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32141747]
NPO17543	Stizophyllum riparium	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[3598599]
NPO19198	Kalmia latifolia	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[521818]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	kernel	n.a.	PMID[7092570]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8377022]
NPO29667	Scutellariae radix	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[9214730]
NPO21324	Plantago major	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9784154]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9834167]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO3428	Undaria pinnatifida	Species	Alariaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.		Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.		n.a.	n.a.	Database[FooDB]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Leaf	n.a.	n.a.	Database[FooDB]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Oil	n.a.	n.a.	Database[FooDB]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Seed	n.a.	n.a.	Database[FooDB]
NPO21324	Plantago major	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19994	Scutellaria viscidula	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25459	Scutellaria rehderiana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1161	Physalis minima	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21524	Scutellaria hypericifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24846	Astragalus membranaceus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO13473	Anodendron affine	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5431	Scutellaria likiangensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14915	Uvaria acuminata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16850	Eucommia ulmoides	Species	Eucommiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22242	Phellodendron chinense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3428	Undaria pinnatifida	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11597.1	Stellaria dichotoma var. lanceolata	Under-species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15715	Astragalus mongholicus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19198	Kalmia latifolia	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16755	Saposhnikovia divaricata	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12972	Scutellaria epilobifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10830	Dictamnus dasycarpus	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19498	Caesalpinia tinctoria	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22077	Dioscorea tokoro	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15715	Astragalus mongholicus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Oils	n.a.		Database[Phenol-Explorer]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Seeds	n.a.		Database[Phenol-Explorer]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19198	Kalmia latifolia	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15715	Astragalus mongholicus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5431	Scutellaria likiangensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14915	Uvaria acuminata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22242	Phellodendron chinense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19498	Caesalpinia tinctoria	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12972	Scutellaria epilobifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11597.1	Stellaria dichotoma var. lanceolata	Under-species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16850	Eucommia ulmoides	Species	Eucommiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13473	Anodendron affine	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25459	Scutellaria rehderiana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10830	Dictamnus dasycarpus	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21324	Plantago major	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1161	Physalis minima	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22077	Dioscorea tokoro	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3428	Undaria pinnatifida	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19994	Scutellaria viscidula	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24846	Astragalus membranaceus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16755	Saposhnikovia divaricata	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21524	Scutellaria hypericifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16850	Eucommia ulmoides	Species	Eucommiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5431	Scutellaria likiangensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19994	Scutellaria viscidula	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22077	Dioscorea tokoro	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3428	Undaria pinnatifida	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11597	Stellaria dichotoma	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	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]
NPO10830	Dictamnus dasycarpus	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	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]
NPO24846	Astragalus membranaceus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1161	Physalis minima	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO31378	Scutellaria balcalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21524	Scutellaria hypericifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15715	Astragalus mongholicus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22242	Phellodendron chinense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25459	Scutellaria rehderiana	Species	Lamiaceae	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]
NPO21324	Plantago major	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19198	Kalmia latifolia	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Title]
NPO16755	Saposhnikovia divaricata	Species	Apiaceae	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]
NPO24846	Astragalus membranaceus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22242	Phellodendron chinense	Species	Rutaceae	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]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10830	Dictamnus dasycarpus	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16850	Eucommia ulmoides	Species	Eucommiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29008	Coptis teeta	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11597	Stellaria dichotoma	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO15715	Astragalus mongholicus	Species	Fabaceae	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]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19498	Caesalpinia tinctoria	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22077	Dioscorea tokoro	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22622	Coptis deltoidea	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1161	Physalis minima	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5649	Coptis chinensis	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16610	Chromodoris hamiltoni	Species	Chromodorididae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19198	Kalmia latifolia	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10830	Dictamnus dasycarpus	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14691.1	Crambe hispanica subsp. abyssinica	Subspecies	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17023	Cusparia macrocarpa	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15715	Astragalus mongholicus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11597	Stellaria dichotoma	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13757	Coptis japonica	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16730	Helichrysum lindleyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23030	Dalbergia nigra	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5431	Scutellaria likiangensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22720	Kopsia hainanensis	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3428	Undaria pinnatifida	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21324	Plantago major	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1020	Petrosimonia monandra	Species	Chenopodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19994	Scutellaria viscidula	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11748	Eunicea knighti	Species	Plexauridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14915	Uvaria acuminata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3962	Parinari campestris	Species	Chrysobalanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29008	Coptis teeta	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23145	Andropogon jwarancusa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22340	Medicosma cunninghamii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25459	Scutellaria rehderiana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24254	Euphorbia sapinii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO9096	Scutellaria lateriflora	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22242	Phellodendron chinense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26084	Vincetoxicum amplexicaule	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20846	Sophora japonica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3578	Andrographis paniculata	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13473	Anodendron affine	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24846	Astragalus membranaceus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20111	Anthemis auriculata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21928	Clathrotropis brachypetala	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9518	Gardenia jasminoides	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21524	Scutellaria hypericifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16850	Eucommia ulmoides	Species	Eucommiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15658	Utricularia vulgaris	Species	Lentibulariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22522	Senecio speciosus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17543	Stizophyllum riparium	Species	Bignoniaceae	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
GI50	58
IC50	37
Ki	1
MIC	3
Others	24
Potency	15

Activity Type	# Activity
Cell Line	81
Individual Protein	31
NON-MOLECULAR	1
Organism	6
Others	10
Protein Complex	10
Protein Family	1
SINGLE PROTEIN	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT581	Individual Protein	Cyclooxygenase-2	Mus musculus	Inhibition	=	98.8	%	PMID[469747]
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	1080.0	nM	PMID[469747]
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	50.2	%	PMID[469748]
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	IC50	=	176100.0	nM	PMID[469748]
NPT581	Individual Protein	Cyclooxygenase-2	Mus musculus	Inhibition	=	103.0	%	PMID[469750]
NPT581	Individual Protein	Cyclooxygenase-2	Mus musculus	IC50	=	1070.0	nM	PMID[469750]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	111.0	%	PMID[469750]
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	IC50	=	46000.0	nM	PMID[469752]
NPT1785	Individual Protein	Serotonin 7 (5-HT7) receptor	Homo sapiens	IC50	>	350000.0	nM	PMID[469753]
NPT3089	Cell Line	SW1353	Homo sapiens	IC50	=	39000.0	nM	PMID[469754]
NPT226	Individual Protein	Beta-2 adrenergic receptor	Homo sapiens	Potency	n.a.	20596.2	nM	PMID[469756]
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	37933.0	nM	PMID[469756]
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[469756]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	19.2	%	PMID[469757]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	9.6	%	PMID[469757]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	7.8	%	PMID[469757]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	16.6	%	PMID[469757]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	1000.0	nM	PMID[469756]
NPT65	Cell Line	HepG2	Homo sapiens	Potency	n.a.	17782.8	nM	PMID[469756]
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[469756]
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	37.3	%	PMID[469758]
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Activity	=	36.36	%	PMID[469758]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	90573.26	nM	PMID[469759]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	84722.74	nM	PMID[469759]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	42559.84	nM	PMID[469759]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	2582.26	nM	PMID[469759]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	31405.09	nM	PMID[469759]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	21527.82	nM	PMID[469759]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[469759]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	42461.96	nM	PMID[469759]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	23550.49	nM	PMID[469759]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	85310.01	nM	PMID[469759]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	34197.94	nM	PMID[469759]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	25118.86	nM	PMID[469759]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	24490.63	nM	PMID[469759]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	21677.04	nM	PMID[469759]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	36057.86	nM	PMID[469759]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	60534.09	nM	PMID[469759]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	63241.19	nM	PMID[469759]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	52360.04	nM	PMID[469759]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	49659.23	nM	PMID[469759]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	58748.94	nM	PMID[469759]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[469759]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	22080.05	nM	PMID[469759]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	54075.43	nM	PMID[469759]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	60813.5	nM	PMID[469759]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	40550.85	nM	PMID[469759]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	69023.98	nM	PMID[469759]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	33962.53	nM	PMID[469759]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	55847.02	nM	PMID[469759]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	17458.22	nM	PMID[469759]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	77446.18	nM	PMID[469759]
NPT457	Cell Line	BT-549	Homo sapiens	GI50	n.a.	55207.74	nM	PMID[469759]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	22438.82	nM	PMID[469759]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	43651.58	nM	PMID[469759]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	42854.85	nM	PMID[469759]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	35237.09	nM	PMID[469759]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	56104.8	nM	PMID[469759]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	35075.19	nM	PMID[469759]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	37931.5	nM	PMID[469759]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	24322.04	nM	PMID[469759]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	35563.13	nM	PMID[469759]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	61517.69	nM	PMID[469759]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	n.a.	51050.5	nM	PMID[469759]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	77803.66	nM	PMID[469759]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	26242.19	nM	PMID[469759]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	35075.19	nM	PMID[469759]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	48640.72	nM	PMID[469759]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	65463.62	nM	PMID[469759]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	34514.37	nM	PMID[469759]
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	n.a.	18663.8	nM	PMID[469759]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	29444.22	nM	PMID[469759]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	51880.0	nM	PMID[469759]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	87902.25	nM	PMID[469759]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	26977.39	nM	PMID[469759]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	40926.07	nM	PMID[469759]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	100000.0	nM	PMID[469759]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	51880.0	nM	PMID[469759]
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	n.a.	17498.47	nM	PMID[469759]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	64268.77	nM	PMID[469759]
NPT270	Individual Protein	Nitric oxide synthase, inducible	Mus musculus	Inhibition	=	40.0	%	PMID[469760]
NPT270	Individual Protein	Nitric oxide synthase, inducible	Mus musculus	IC50	=	7800.0	nM	PMID[469760]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	16360.1	nM	PMID[469756]
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[469756]
NPT157	Individual Protein	Breast cancer type 1 susceptibility protein	Homo sapiens	Potency	n.a.	17782.8	nM	PMID[469756]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-1.48	%	PMID[469761]
NPT1380	Individual Protein	Avian myoblastosis virus polyprotein II	Avian myeloblastosis virus	Inhibition	=	36.8	%	PMID[469762]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	29092.9	nM	PMID[469756]
NPT446	Individual Protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency	n.a.	125892.5	nM	PMID[469756]
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	IC50	=	46000.0	nM	PMID[469765]
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	IC50	=	46000.0	nM	PMID[469766]
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	35060.0	nM	PMID[469767]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	39550.0	nM	PMID[469767]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	37890.0	nM	PMID[469767]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	19000.0	nM	PMID[469768]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	15800.0	nM	PMID[469768]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	19054.61	nM	PMID[469768]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	20100.0	nM	PMID[469769]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	28000.0	nM	PMID[469769]
NPT319	Cell Line	B16	Mus musculus	IC50	=	26400.0	nM	PMID[469769]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	19500.0	nM	PMID[469769]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	17600.0	nM	PMID[469772]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	42300.0	nM	PMID[469772]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	27300.0	nM	PMID[469772]
NPT1649	Cell Line	MV4-11	Homo sapiens	IC50	=	30700.0	nM	PMID[469772]
NPT1371	Individual Protein	Cyclin-dependent kinase 2	Homo sapiens	IC50	=	1460.0	nM	PMID[469773]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	30000.0	nM	PMID[469774]
NPT1385	Individual Protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	4.0	%	PMID[469775]
NPT1385	Individual Protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	10.0	%	PMID[469775]
NPT1385	Individual Protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	Inhibition	=	19.0	%	PMID[469775]
NPT2	Others	Unspecified		IC50	>	100000.0	nM	PMID[469745]
NPT996	Protein Complex	GABA-A receptor; anion channel	Homo sapiens	Ki	=	2041.74	nM	PMID[469746]
NPT2	Others	Unspecified		logKi	=	0.182	n.a.	PMID[469749]
NPT1644	Protein Family	Trypsin	Homo sapiens	IC50	=	105000.0	nM	PMID[469751]
NPT2	Others	Unspecified		Potency	n.a.	9200.0	nM	PMID[469756]
NPT2	Others	Unspecified		Potency	n.a.	12589.3	nM	PMID[469756]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	-5.86	%	PMID[469761]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	ED50	=	2.0	umol/cm2	PMID[469763]
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	IC50	=	4.0	ug.mL-1	PMID[469764]
NPT963	Organism	Hepatitis B virus	Hepatitis B virus	Inhibition	=	45.4	%	PMID[469764]
NPT2	Others	Unspecified		Potency	n.a.	11220.2	nM	PMID[469756]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	36870.0	nM	PMID[469767]
NPT27	Others	Unspecified		IC50	>	40000.0	nM	PMID[469767]
NPT2	Others	Unspecified		IC50	=	16500.0	nM	PMID[469768]
NPT21762	SINGLE PROTEIN	Lysine-specific histone demethylase 1	Homo sapiens	IC50	=	8870.0	nM	PMID[469770]
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	=	60.0	ug.mL-1	PMID[469771]
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	=	60.0	ug.mL-1	PMID[469771]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	230.0	ug.mL-1	PMID[469771]
NPT4158	Protein Complex	CDK2/Cyclin A	Homo sapiens	Inhibition	=	40.7	%	PMID[469772]
NPT4092	Protein Complex	CDK9/cyclin T1	Homo sapiens	Inhibition	=	67.8	%	PMID[469772]
NPT35	Others	n.a.		Solubility	=	149.0	ug.mL-1	PMID[469772]
NPT35	Others	n.a.		Solubility	=	13.0	ug.mL-1	PMID[469772]
NPT35	Others	n.a.		LogD	=	1.18	n.a.	PMID[469772]
NPT4092	Protein Complex	CDK9/cyclin T1	Homo sapiens	IC50	=	190.0	nM	PMID[469772]
NPT4092	Protein Complex	CDK9/cyclin T1	Homo sapiens	IC50	=	198.0	nM	PMID[469772]
NPT4158	Protein Complex	CDK2/Cyclin A	Homo sapiens	IC50	=	1460.0	nM	PMID[469772]
NPT4092	Protein Complex	CDK9/cyclin T1	Homo sapiens	IC50	=	190.0	nM	PMID[469773]
NPT24345	PROTEIN COMPLEX	CDK7/Cyclin H/MNAT1	Homo sapiens	IC50	=	12300.0	nM	PMID[469773]

☑ 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 NPC131624 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	526
0.1-0.2	2169
0.2-0.3	5584
0.3-0.4	11476
0.4-0.5	5249
0.5-0.6	4195
0.6-0.7	5187
0.7-0.8	4710
0.8-0.85	1815
0.85-0.9	992
0.9-0.95	538
0.95-1	256

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	NPC100887
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	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 NPC131624 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	479
0.1-0.2	1044
0.2-0.3	1952
0.3-0.4	2685
0.4-0.5	1607
0.5-0.6	935
0.6-0.7	301
0.7-0.8	96
0.8-0.85	32
0.85-0.9	11
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