Structure

Physi-Chem Properties

Molecular Weight:  292.24
Volume:  344.215
LogP:  3.597
LogD:  3.934
LogS:  -3.37
# Rotatable Bonds:  14
TPSA:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  2

MedChem Properties

QED Drug-Likeness Score:  0.245
Synthetic Accessibility Score:  2.595
Fsp3:  0.632
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.881
MDCK Permeability:  0.00010224860307062045
Pgp-inhibitor:  0.0
Pgp-substrate:  0.0
Human Intestinal Absorption (HIA):  0.033
20% Bioavailability (F20%):  1.0
30% Bioavailability (F30%):  1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.682
Plasma Protein Binding (PPB):  97.7950668334961%
Volume Distribution (VD):  2.592
Pgp-substrate:  1.492881417274475%

ADMET: Metabolism

CYP1A2-inhibitor:  0.789
CYP1A2-substrate:  0.848
CYP2C19-inhibitor:  0.603
CYP2C19-substrate:  0.379
CYP2C9-inhibitor:  0.555
CYP2C9-substrate:  0.948
CYP2D6-inhibitor:  0.703
CYP2D6-substrate:  0.922
CYP3A4-inhibitor:  0.881
CYP3A4-substrate:  0.157

ADMET: Excretion

Clearance (CL):  5.068
Half-life (T1/2):  0.926

ADMET: Toxicity

hERG Blockers:  0.088
Human Hepatotoxicity (H-HT):  0.309
Drug-inuced Liver Injury (DILI):  0.031
AMES Toxicity:  0.839
Rat Oral Acute Toxicity:  0.012
Maximum Recommended Daily Dose:  0.225
Skin Sensitization:  0.957
Carcinogencity:  0.721
Eye Corrosion:  0.136
Eye Irritation:  0.176
Respiratory Toxicity:  0.757

Download Data

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

  Natural Product: NPC139545

Natural Product ID:  NPC139545
Common Name*:   Methyl Linolenate
IUPAC Name:   methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Synonyms:   Methyl Linolenate
Standard InCHIKey:  DVWSXZIHSUZZKJ-YSTUJMKBSA-N
Standard InCHI:  InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12-18H2,1-2H3/b5-4-,8-7-,11-10-
SMILES:  CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL1172198
PubChem CID:   5319706
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0003909] Fatty Acyls
        • [CHEMONTID:0000504] Lineolic acids and derivatives

*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
NPO25114 Linum usitatissimum Species Linaceae Eukaryota Seeds n.a. DOI[10.1002/ejlt.201100207]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flowers n.a. n.a. DOI[10.1002/elan.200403102]
NPO1482 Gossypium barbadense Species Malvaceae Eukaryota n.a. Zambia; France; West Africa; USA; South Africa n.a. DOI[10.1002/jsfa.2731]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. root n.a. DOI[10.1007/s11418-007-0221-0]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota n.a. n.a. n.a. DOI[10.1007/s11746-997-0093-1]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flowers n.a. n.a. DOI[10.1016/j.foodchem.2012.02.124]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0014-5793(03)00033-4]
NPO15117 Chromolaena odorata Species Asteraceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(00)88710-5]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/S0031-9422(99)00119-3]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. DOI[10.1021/ac991142i]
NPO1482 Gossypium barbadense Species Malvaceae Eukaryota n.a. n.a. n.a. DOI[10.1021/ie801365k]
NPO23656 Typha latifolia Species Typhaceae Eukaryota n.a. n.a. n.a. DOI[10.1021/np50070a031]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. DOI[10.1034/j.1399-3054.2003.00030.x]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. DOI[10.1046/j.1365-3040.2001.00686.x]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. DOI[10.1074/jbc.274.1.397]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. DOI[10.1074/jbc.M302362200]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. DOI[10.1074/jbc.M314195200]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. DOI[10.1074/jbc.M411109200]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. DOI[10.1104/pp.103.022368]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota Seeds n.a. DOI[10.5219/332]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[10952545]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. leaf n.a. PMID[10952545]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[11005203]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flowers n.a. n.a. PMID[11077184]
NPO6363 Conyza filaginoides Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[11374974]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. PMID[12502328]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[12637544]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[12805618]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[14745019]
NPO24753 Ballota limbata Species Lamiaceae Eukaryota n.a. whole plant n.a. PMID[15056960]
NPO24588 Phellinus igniarius Species Hymenochaetaceae Eukaryota n.a. n.a. n.a. PMID[15165144]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[15280363]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[15820655]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[15834012]
NPO24588 Phellinus igniarius Species Hymenochaetaceae Eukaryota n.a. n.a. n.a. PMID[15844878]
NPO25104 Grindelia scorzonerifolia Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[15844947]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota aerial parts n.a. n.a. PMID[15844959]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. leaf n.a. PMID[15894448]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. root n.a. PMID[15894448]
NPO20454 Bidens pilosa Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[16041399]
NPO24588 Phellinus igniarius Species Hymenochaetaceae Eukaryota n.a. n.a. n.a. PMID[16209522]
NPO7436 Annona foetida Species Annonaceae Eukaryota n.a. n.a. n.a. PMID[16499336]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota aerial parts purchased in Juhuacun herbal market, Kunming, Yunnan Province, China 2002-Oct PMID[16562826]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[1684022]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. PMID[17157006]
NPO24588 Phellinus igniarius Species Hymenochaetaceae Eukaryota n.a. n.a. n.a. PMID[17279797]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flowers n.a. n.a. PMID[17328234]
NPO28581 Aspergillus fumisynnematus Species Aspergillaceae Eukaryota n.a. n.a. n.a. PMID[17523650]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[17611796]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[18057039]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[18235971]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[18318836]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flower buds n.a. n.a. PMID[18321056]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. n.a. n.a. PMID[18357994]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. leaf n.a. PMID[18409045]
NPO9392 Elaeodendron alluaudianum Species Celastraceae Eukaryota n.a. stem n.a. PMID[19058971]
NPO9392 Elaeodendron alluaudianum Species Celastraceae Eukaryota n.a. Madagascar Rainforest n.a. PMID[19058971]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. PMID[19217780]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. leaf n.a. PMID[19521717]
NPO24811 Cibotium barometz Species Cibotiaceae Eukaryota rhizomes n.a. n.a. PMID[19739599]
NPO29141 Panax ginseng Species Araliaceae Eukaryota flower buds n.a. n.a. PMID[19926279]
NPO23924 Psilotum nudum Species Psilotaceae Eukaryota n.a. n.a. n.a. PMID[20488581]
NPO24588 Phellinus igniarius Species Hymenochaetaceae Eukaryota n.a. n.a. n.a. PMID[20583752]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. PMID[20815207]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. root n.a. PMID[2092947]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[21193570]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[21194489]
NPO29141 Panax ginseng Species Araliaceae Eukaryota berry n.a. n.a. PMID[21216145]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. bark n.a. PMID[21319773]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. leaf n.a. PMID[21319773]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. root n.a. PMID[21319773]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[21395888]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. leaf n.a. PMID[21598983]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[21800258]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. flower n.a. PMID[21804227]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. flower bud n.a. PMID[21942812]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota flower buds Henan province, China 2005-MAY PMID[21942812]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. leaf n.a. PMID[22026410]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. leaf n.a. PMID[22207282]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. PMID[22281186]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota n.a. n.a. n.a. PMID[22537213]
NPO1482 Gossypium barbadense Species Malvaceae Eukaryota n.a. n.a. n.a. PMID[22537213]
NPO15117 Chromolaena odorata Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[23186307]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. leaf n.a. PMID[23265495]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[23370715]
NPO24718 Streptomyces parvulus Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[23423168]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. root n.a. PMID[23806866]
NPO23440 Aconitum napellus Species Ranunculaceae Eukaryota n.a. n.a. n.a. PMID[23876370]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[23950498]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. root n.a. PMID[24163311]
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[24176362]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota Flower buds n.a. n.a. PMID[24279769]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[24285094]
NPO29141 Panax ginseng Species Araliaceae Eukaryota leaves n.a. n.a. PMID[24290061]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. twig n.a. PMID[24354205]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. leaf n.a. PMID[24354205]
NPO12182 Murraya exotica Species Rutaceae Eukaryota n.a. leaf n.a. PMID[24354205]
NPO12182 Murraya exotica Species Rutaceae Eukaryota n.a. twig n.a. PMID[24354205]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota n.a. n.a. n.a. PMID[24417583]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. Konya, Turkey 2007-APR PMID[24901948]
NPO28265 Morus alba Species Moraceae Eukaryota root bark University of Veterinary and Pharmaceutical Sciences Brno (UVPS Brno), Brno, Czech Republic 2011-APR PMID[24901948]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[24968750]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[25152999]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. root n.a. PMID[25457500]
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota seeds n.a. n.a. PMID[25466198]
NPO18155 Salvia argentea Species Lamiaceae Eukaryota n.a. aerial part n.a. PMID[25880372]
NPO28265 Morus alba Species Moraceae Eukaryota leaves Chungbuk, Korea n.a. PMID[25935644]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. root n.a. PMID[25981820]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota roots n.a. n.a. PMID[26259802]
NPO29141 Panax ginseng Species Araliaceae Eukaryota stems-leaves n.a. n.a. PMID[26420067]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[26521454]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota Seeds n.a. n.a. PMID[26923696]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. latex n.a. PMID[27294120]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. root n.a. PMID[27363486]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[27432888]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. PMID[27588326]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. stem n.a. PMID[27914541]
NPO13199 Syzygium jambos Species Myrtaceae Eukaryota n.a. whole plant n.a. PMID[28294414]
NPO30426 Syzygium antisepticum Species Myrtaceae Eukaryota n.a. whole plant n.a. PMID[28294414]
NPO29141 Panax ginseng Species Araliaceae Eukaryota Flower Buds n.a. n.a. PMID[28345906]
NPO12182 Murraya exotica Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[29303577]
NPO28265 Morus alba Species Moraceae Eukaryota Root barks n.a. n.a. PMID[3097265]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. PMID[32129622]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. PMID[3373224]
NPO20454 Bidens pilosa Species Asteraceae Eukaryota n.a. n.a. n.a. PMID[469551]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. PMID[7775984]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. PMID[8278506]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. n.a. n.a. PMID[8377022]
NPO23108 Pinus flexilis Species Pinaceae Eukaryota n.a. n.a. n.a. PMID[9834165]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO14149 Saccharina japonica Species Laminariaceae Eukaryota n.a. n.a. Database[FooDB]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota n.a. n.a. Database[FooDB]
NPO14149 Saccharina japonica Species Laminariaceae Eukaryota n.a. n.a. Database[FooDB]
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota n.a. n.a. Database[FooDB]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota n.a. n.a. Database[FooDB]
NPO13199 Syzygium jambos Species Myrtaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota Seed Oil n.a. n.a. Database[FooDB]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. Database[FooDB]
NPO13199 Syzygium jambos Species Myrtaceae Eukaryota n.a. n.a. Database[FooDB]
NPO23440 Aconitum napellus Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23538 Ephedra distachya Species Ephedraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9493 Lactuca virosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24811 Cibotium barometz Species Cibotiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23656 Typha latifolia Species Typhaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24588 Phellinus igniarius Species Hymenochaetaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13199 Syzygium jambos Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24190 Uncaria sterrophylla Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23286 Galium mollugo Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23924 Psilotum nudum Species Psilotaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22685 Astragalus bisulcatus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24771 Boenninghausenia albiflora Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[MetaboLights]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. root n.a. Database[MetaboLights]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5502 Rhaponticum repens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23656 Typha latifolia Species Typhaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24588 Phellinus igniarius Species Hymenochaetaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24753 Ballota limbata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22685 Astragalus bisulcatus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14149 Saccharina japonica Species Laminariaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23286 Galium mollugo Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24811 Cibotium barometz Species Cibotiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15117 Chromolaena odorata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23440 Aconitum napellus Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23924 Psilotum nudum Species Psilotaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9493 Lactuca virosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8652 Onychium japonicum Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24771 Boenninghausenia albiflora Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23538 Ephedra distachya Species Ephedraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12182 Murraya exotica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23853 Senegalia mellifera Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13199 Syzygium jambos Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25266 Baccharoides lasiopus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO24190 Uncaria sterrophylla Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23538 Ephedra distachya Species Ephedraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24588 Phellinus igniarius Species Hymenochaetaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO13199 Syzygium jambos Species Myrtaceae 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]
NPO24771 Boenninghausenia albiflora Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24811 Cibotium barometz Species Cibotiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20297 Arnebia guttata Species Boraginaceae 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]
NPO23440 Aconitum napellus Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23656 Typha latifolia Species Typhaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24321 Vicia amoena Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22685 Astragalus bisulcatus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3107 Bupleurum falcatum Species Apiaceae 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]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12182 Murraya exotica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO14149 Saccharina japonica Species Laminariaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae 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]
NPO2715 Murraya paniculata Species Rutaceae 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]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24811 Cibotium barometz Species Cibotiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2715 Murraya paniculata Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3899 Spodoptera frugiperda Species 0ctuidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24811 Cibotium barometz Species Cibotiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21796 Lepidium graminifolium Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24491 Flindersia xanthoxyla Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28265 Morus alba Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24935 Coronilla cretica Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13596 Lambertella corni-maris Species Rutstroemiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13694 Rhodococcus erythropolis Species 0cardiaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO1484 Bupleurum scorzonerifolium Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1482 Gossypium barbadense Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24558 Calea lantanoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24687 Sabadilla officinalis n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO12182 Murraya exotica Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25266 Baccharoides lasiopus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7852 Senecio mairetianus Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10260 Tubifera dimorphotheca Species Reticulariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10007 Desmostachya bipinnata Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29141 Panax ginseng Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8491 Piper montealegreanum Species Piperaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6363 Conyza filaginoides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5502 Rhaponticum repens Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24718 Streptomyces parvulus Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO23286 Galium mollugo Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO29401 Bupleurum chinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23108 Pinus flexilis Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23656 Typha latifolia Species Typhaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27288 Citrus maxima Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17874 Mus striatus Species Muridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25114 Linum usitatissimum Species Linaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23144 Brachyglottis bidwillii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24112 Pisaster giganteus Species Asteriidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24657 Bothriocline ripensis Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28581 Aspergillus fumisynnematus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1515 Lonicera japonica Species Caprifoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4134 Campanula persicifolia Species Campanulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22025 Drosera indica Species Droseraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20454 Bidens pilosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11776 Lithospermum erythrorhizon Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23440 Aconitum napellus Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19819 Trichoderma viride Species Hypocreaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13199 Syzygium jambos Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24753 Ballota limbata Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24321 Vicia amoena Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25190 Lonchocarpus atropurpureus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25150 Haliclona cribricutis Species Chalinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24405 Farlowia mollis Species Dumontiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5615 Dipteryx alata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7066 Gomesa radicans Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19691 Mycena fagetorum Species Tricholomataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11421 Arnebia euchroma Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25065 Gardenia imperialis Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24899 Chroogomphus helveticus Species Gomphidiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9875 Primula spectabilis Species Primulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22685 Astragalus bisulcatus Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23538 Ephedra distachya Species Ephedraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24522 Sepia officinalis Species Sepiidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25104 Grindelia scorzonerifolia Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25129 Tricholoma acerbum Species Tricholomataceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO249 Dysosma pleianthum Species Berberidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7539 Raphanus sativus Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23924 Psilotum nudum Species Psilotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18155 Salvia argentea Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24968 Delphinus globiceps Species Delphinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8652 Onychium japonicum Species Pteridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1709 Pyrola virens Species Ericaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15117 Chromolaena odorata Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23853 Senegalia mellifera Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24190 Uncaria sterrophylla Species Rubiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19866 Arabidopsis thaliana Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24771 Boenninghausenia albiflora Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9392 Elaeodendron alluaudianum Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23749 Achillea nana Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3107 Bupleurum falcatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24020 Raputia praetermissa n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO25225 Radianthus kuekenthali n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO18007 Agrimonia pilosa Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22911 Enterococcus faecalis Species Enterococcaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO20297 Arnebia guttata Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23365 Drummondita hassellii Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7436 Annona foetida Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8957 Mananthes patentiflora n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO14149 Saccharina japonica Species Laminariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24588 Phellinus igniarius Species Hymenochaetaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9493 Lactuca virosa Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18951 Ligusticum sinense Species Apiaceae 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 22750.97 nM PMID[523941]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 45498.81 nM PMID[523941]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 87498.38 nM PMID[523941]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 99311.6 nM PMID[523941]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 18923.44 nM PMID[523941]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT168 Cell Line P388 Mus musculus GI50 n.a. 10000.0 nM PMID[523941]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 67608.3 nM PMID[523941]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 91622.05 nM PMID[523941]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT552 Cell Line P388/ADR Mus musculus GI50 n.a. 28248.8 nM PMID[523941]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 45814.19 nM PMID[523941]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 61094.2 nM PMID[523941]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT738 Cell Line SN12K1 Homo sapiens GI50 n.a. 100000.0 nM PMID[523941]
NPT2 Others Unspecified Potency n.a. 10962.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 76958.8 nM PubChem BioAssay data set
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. deltaA = 0.25 n.a. PMID[523940]

☑ 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 NPC139545 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC309606
1.0 High Similarity NPC39633
0.9608 High Similarity NPC128061
0.9608 High Similarity NPC228473
0.9608 High Similarity NPC200845
0.9608 High Similarity NPC223677
0.9608 High Similarity NPC28779
0.9608 High Similarity NPC10316
0.9592 High Similarity NPC262968
0.9388 High Similarity NPC224227
0.9216 High Similarity NPC71761
0.9038 High Similarity NPC424
0.9038 High Similarity NPC281972
0.9038 High Similarity NPC85813
0.9038 High Similarity NPC154245
0.9038 High Similarity NPC87564
0.9038 High Similarity NPC25417
0.9038 High Similarity NPC261831
0.9038 High Similarity NPC88966
0.9038 High Similarity NPC32467
0.9038 High Similarity NPC290563
0.9038 High Similarity NPC6095
0.898 High Similarity NPC216130
0.8846 High Similarity NPC1813
0.8846 High Similarity NPC139029
0.8846 High Similarity NPC70387
0.8846 High Similarity NPC321062
0.8846 High Similarity NPC36061
0.8846 High Similarity NPC294548
0.875 High Similarity NPC229252
0.875 High Similarity NPC143857
0.8704 High Similarity NPC18951
0.8704 High Similarity NPC477201
0.8654 High Similarity NPC92114
0.8654 High Similarity NPC161366
0.8654 High Similarity NPC281245
0.8596 High Similarity NPC201939
0.8448 Intermediate Similarity NPC54925
0.8431 Intermediate Similarity NPC207815
0.8421 Intermediate Similarity NPC243532
0.8364 Intermediate Similarity NPC187777
0.8364 Intermediate Similarity NPC179764
0.8305 Intermediate Similarity NPC68343
0.8305 Intermediate Similarity NPC328089
0.8269 Intermediate Similarity NPC59051
0.8246 Intermediate Similarity NPC274927
0.8246 Intermediate Similarity NPC106851
0.8214 Intermediate Similarity NPC225929
0.8182 Intermediate Similarity NPC54766
0.8182 Intermediate Similarity NPC274290
0.8182 Intermediate Similarity NPC473863
0.8077 Intermediate Similarity NPC163345
0.8077 Intermediate Similarity NPC5413
0.8077 Intermediate Similarity NPC149821
0.7966 Intermediate Similarity NPC328776
0.7966 Intermediate Similarity NPC320305
0.7963 Intermediate Similarity NPC310746
0.7903 Intermediate Similarity NPC148192
0.7903 Intermediate Similarity NPC127091
0.7903 Intermediate Similarity NPC475443
0.7903 Intermediate Similarity NPC271921
0.7903 Intermediate Similarity NPC22101
0.7903 Intermediate Similarity NPC473829
0.7903 Intermediate Similarity NPC104537
0.7903 Intermediate Similarity NPC330426
0.7885 Intermediate Similarity NPC207292
0.7885 Intermediate Similarity NPC180534
0.7885 Intermediate Similarity NPC91495
0.7869 Intermediate Similarity NPC255863
0.7869 Intermediate Similarity NPC318420
0.7869 Intermediate Similarity NPC245947
0.7869 Intermediate Similarity NPC136164
0.7869 Intermediate Similarity NPC326268
0.7857 Intermediate Similarity NPC474672
0.7857 Intermediate Similarity NPC52264
0.7797 Intermediate Similarity NPC235242
0.7797 Intermediate Similarity NPC45097
0.7797 Intermediate Similarity NPC174447
0.7797 Intermediate Similarity NPC122521
0.7797 Intermediate Similarity NPC251042
0.7778 Intermediate Similarity NPC48218
0.7778 Intermediate Similarity NPC473559
0.7778 Intermediate Similarity NPC324981
0.7778 Intermediate Similarity NPC141481
0.7705 Intermediate Similarity NPC470320
0.7692 Intermediate Similarity NPC110234
0.7692 Intermediate Similarity NPC44363
0.7692 Intermediate Similarity NPC163751
0.7679 Intermediate Similarity NPC87394
0.7679 Intermediate Similarity NPC137538
0.7667 Intermediate Similarity NPC174560
0.7667 Intermediate Similarity NPC125312
0.7667 Intermediate Similarity NPC40082
0.7667 Intermediate Similarity NPC321838
0.7656 Intermediate Similarity NPC317583
0.7656 Intermediate Similarity NPC473772
0.7636 Intermediate Similarity NPC216407
0.7636 Intermediate Similarity NPC18357
0.7619 Intermediate Similarity NPC26500
0.7619 Intermediate Similarity NPC99619
0.7551 Intermediate Similarity NPC28598
0.7551 Intermediate Similarity NPC161097
0.7538 Intermediate Similarity NPC476660
0.7538 Intermediate Similarity NPC42526
0.75 Intermediate Similarity NPC218477
0.75 Intermediate Similarity NPC239754
0.75 Intermediate Similarity NPC117572
0.746 Intermediate Similarity NPC304665
0.746 Intermediate Similarity NPC154728
0.746 Intermediate Similarity NPC126899
0.7458 Intermediate Similarity NPC34416
0.7458 Intermediate Similarity NPC267817
0.7455 Intermediate Similarity NPC28205
0.7455 Intermediate Similarity NPC470412
0.7455 Intermediate Similarity NPC470410
0.7455 Intermediate Similarity NPC284212
0.7419 Intermediate Similarity NPC226592
0.7407 Intermediate Similarity NPC98284
0.7407 Intermediate Similarity NPC250919
0.7313 Intermediate Similarity NPC474705
0.7313 Intermediate Similarity NPC167145
0.7313 Intermediate Similarity NPC470237
0.7288 Intermediate Similarity NPC211752
0.7288 Intermediate Similarity NPC323597
0.7288 Intermediate Similarity NPC323498
0.7273 Intermediate Similarity NPC475310
0.7255 Intermediate Similarity NPC236579
0.7255 Intermediate Similarity NPC203531
0.7241 Intermediate Similarity NPC477984
0.7213 Intermediate Similarity NPC299730
0.7213 Intermediate Similarity NPC328311
0.7213 Intermediate Similarity NPC327112
0.7206 Intermediate Similarity NPC166797
0.7206 Intermediate Similarity NPC474321
0.7206 Intermediate Similarity NPC330016
0.72 Intermediate Similarity NPC12156
0.7188 Intermediate Similarity NPC16119
0.7188 Intermediate Similarity NPC284447
0.7167 Intermediate Similarity NPC469373
0.7164 Intermediate Similarity NPC84038
0.7143 Intermediate Similarity NPC477458
0.7143 Intermediate Similarity NPC201622
0.7143 Intermediate Similarity NPC34883
0.7143 Intermediate Similarity NPC54980
0.7143 Intermediate Similarity NPC22903
0.7143 Intermediate Similarity NPC48162
0.7143 Intermediate Similarity NPC305660
0.7121 Intermediate Similarity NPC143396
0.7121 Intermediate Similarity NPC199557
0.7119 Intermediate Similarity NPC327388
0.7119 Intermediate Similarity NPC325977
0.7115 Intermediate Similarity NPC270796
0.7101 Intermediate Similarity NPC228978
0.7097 Intermediate Similarity NPC477829
0.7077 Intermediate Similarity NPC474619
0.7049 Intermediate Similarity NPC474267
0.7031 Intermediate Similarity NPC98897
0.7031 Intermediate Similarity NPC476657
0.7031 Intermediate Similarity NPC476654
0.7031 Intermediate Similarity NPC476655
0.7018 Intermediate Similarity NPC170167
0.7 Intermediate Similarity NPC474447
0.7 Intermediate Similarity NPC31551
0.7 Intermediate Similarity NPC239127
0.7 Intermediate Similarity NPC323436
0.7 Intermediate Similarity NPC219536
0.6984 Remote Similarity NPC477707
0.6981 Remote Similarity NPC287231
0.6981 Remote Similarity NPC47363
0.697 Remote Similarity NPC134385
0.697 Remote Similarity NPC476614
0.6957 Remote Similarity NPC227396
0.6957 Remote Similarity NPC306928
0.6949 Remote Similarity NPC45626
0.6935 Remote Similarity NPC81896
0.6935 Remote Similarity NPC321919
0.6923 Remote Similarity NPC476656
0.6923 Remote Similarity NPC476659
0.6912 Remote Similarity NPC186531
0.6912 Remote Similarity NPC320119
0.6901 Remote Similarity NPC145898
0.6885 Remote Similarity NPC329819
0.6875 Remote Similarity NPC234767
0.6875 Remote Similarity NPC474400
0.6875 Remote Similarity NPC34622
0.6866 Remote Similarity NPC296522
0.6866 Remote Similarity NPC144511
0.6866 Remote Similarity NPC470436
0.6863 Remote Similarity NPC149299
0.6863 Remote Similarity NPC256163
0.6863 Remote Similarity NPC250028
0.6863 Remote Similarity NPC40597
0.6863 Remote Similarity NPC165533
0.6857 Remote Similarity NPC469414
0.6857 Remote Similarity NPC329826
0.6857 Remote Similarity NPC255060
0.6857 Remote Similarity NPC244166
0.6857 Remote Similarity NPC324762
0.6852 Remote Similarity NPC76976
0.6852 Remote Similarity NPC30195

  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 NPC139545 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.9592 High Similarity NPD29 Approved
0.9592 High Similarity NPD28 Approved
0.9038 High Similarity NPD3194 Approved
0.9038 High Similarity NPD3196 Approved
0.9038 High Similarity NPD3195 Phase 2
0.9038 High Similarity NPD4266 Approved
0.8846 High Similarity NPD3172 Approved
0.8571 High Similarity NPD3174 Discontinued
0.8235 Intermediate Similarity NPD5343 Approved
0.8077 Intermediate Similarity NPD3173 Approved
0.8 Intermediate Similarity NPD3197 Phase 1
0.7885 Intermediate Similarity NPD622 Approved
0.7647 Intermediate Similarity NPD6097 Approved
0.7647 Intermediate Similarity NPD6096 Approved
0.75 Intermediate Similarity NPD4222 Approved
0.75 Intermediate Similarity NPD39 Approved
0.7213 Intermediate Similarity NPD4246 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD6108 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD3206 Approved
0.7115 Intermediate Similarity NPD5326 Phase 3
0.7101 Intermediate Similarity NPD8039 Approved
0.6981 Remote Similarity NPD2699 Approved
0.6842 Remote Similarity NPD6927 Phase 3
0.6731 Remote Similarity NPD2270 Approved
0.6613 Remote Similarity NPD6109 Phase 1
0.6575 Remote Similarity NPD3732 Approved
0.6567 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6533 Remote Similarity NPD5369 Approved
0.6447 Remote Similarity NPD6435 Approved
0.6438 Remote Similarity NPD4756 Discovery
0.6418 Remote Similarity NPD7331 Phase 2
0.64 Remote Similarity NPD5368 Approved
0.6364 Remote Similarity NPD3199 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7154 Phase 3
0.6364 Remote Similarity NPD5362 Discontinued
0.6351 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6346 Remote Similarity NPD633 Phase 3
0.6346 Remote Similarity NPD9448 Phase 2
0.6316 Remote Similarity NPD6125 Clinical (unspecified phase)
0.6234 Remote Similarity NPD4270 Approved
0.6234 Remote Similarity NPD4269 Approved
0.6212 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6184 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6184 Remote Similarity NPD4252 Approved
0.6133 Remote Similarity NPD4271 Approved
0.6133 Remote Similarity NPD4268 Approved
0.6125 Remote Similarity NPD5786 Approved
0.6038 Remote Similarity NPD9655 Approved
0.6038 Remote Similarity NPD5783 Phase 3
0.6029 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6026 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6 Remote Similarity NPD5363 Approved
0.6 Remote Similarity NPD387 Clinical (unspecified phase)
0.5974 Remote Similarity NPD4819 Approved
0.5974 Remote Similarity NPD4821 Approved
0.5974 Remote Similarity NPD4820 Approved
0.5974 Remote Similarity NPD4822 Approved
0.5968 Remote Similarity NPD3728 Approved
0.5968 Remote Similarity NPD3730 Approved
0.5942 Remote Similarity NPD3704 Approved
0.5926 Remote Similarity NPD7521 Approved
0.5926 Remote Similarity NPD7146 Approved
0.5926 Remote Similarity NPD6409 Approved
0.5926 Remote Similarity NPD5330 Approved
0.5926 Remote Similarity NPD6422 Discontinued
0.5926 Remote Similarity NPD6684 Approved
0.5926 Remote Similarity NPD7334 Approved
0.5904 Remote Similarity NPD6101 Approved
0.5904 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5882 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5833 Remote Similarity NPD5785 Approved
0.5797 Remote Similarity NPD7341 Phase 2
0.5783 Remote Similarity NPD7513 Clinical (unspecified phase)
0.5783 Remote Similarity NPD6672 Approved
0.5783 Remote Similarity NPD5737 Approved
0.5783 Remote Similarity NPD6903 Approved
0.5765 Remote Similarity NPD7983 Approved
0.5765 Remote Similarity NPD6411 Approved
0.575 Remote Similarity NPD5331 Approved
0.575 Remote Similarity NPD5332 Approved
0.5732 Remote Similarity NPD6098 Approved
0.5714 Remote Similarity NPD3729 Clinical (unspecified phase)
0.5714 Remote Similarity NPD5370 Suspended
0.5698 Remote Similarity NPD5778 Approved
0.5698 Remote Similarity NPD5779 Approved
0.5696 Remote Similarity NPD4790 Discontinued
0.5692 Remote Similarity NPD8779 Phase 3
0.569 Remote Similarity NPD634 Phase 3
0.5667 Remote Similarity NPD4220 Pre-registration
0.5663 Remote Similarity NPD4250 Approved
0.5663 Remote Similarity NPD4251 Approved
0.5663 Remote Similarity NPD3573 Approved
0.5647 Remote Similarity NPD6698 Approved
0.5647 Remote Similarity NPD3673 Approved
0.5647 Remote Similarity NPD46 Approved
0.5647 Remote Similarity NPD3672 Approved
0.5645 Remote Similarity NPD3186 Phase 1
0.5625 Remote Similarity NPD4627 Clinical (unspecified phase)
0.5625 Remote Similarity NPD5209 Approved
0.561 Remote Similarity NPD1694 Approved
0.561 Remote Similarity NPD1733 Clinical (unspecified phase)

  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