Structure

Physi-Chem Properties

Molecular Weight:  186.03
Volume:  183.695
LogP:  2.252
LogD:  2.406
LogS:  -3.433
# Rotatable Bonds:  0
TPSA:  43.35
# H-Bond Aceptor:  3
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.506
Synthetic Accessibility Score:  2.329
Fsp3:  0.0
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.737
MDCK Permeability:  2.1692205336876214e-05
Pgp-inhibitor:  0.009
Pgp-substrate:  0.991
Human Intestinal Absorption (HIA):  0.006
20% Bioavailability (F20%):  0.992
30% Bioavailability (F30%):  1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.034
Plasma Protein Binding (PPB):  91.61832427978516%
Volume Distribution (VD):  1.383
Pgp-substrate:  10.721539497375488%

ADMET: Metabolism

CYP1A2-inhibitor:  0.988
CYP1A2-substrate:  0.762
CYP2C19-inhibitor:  0.484
CYP2C19-substrate:  0.064
CYP2C9-inhibitor:  0.082
CYP2C9-substrate:  0.795
CYP2D6-inhibitor:  0.789
CYP2D6-substrate:  0.845
CYP3A4-inhibitor:  0.469
CYP3A4-substrate:  0.223

ADMET: Excretion

Clearance (CL):  11.451
Half-life (T1/2):  0.6

ADMET: Toxicity

hERG Blockers:  0.258
Human Hepatotoxicity (H-HT):  0.163
Drug-inuced Liver Injury (DILI):  0.907
AMES Toxicity:  0.048
Rat Oral Acute Toxicity:  0.527
Maximum Recommended Daily Dose:  0.791
Skin Sensitization:  0.189
Carcinogencity:  0.906
Eye Corrosion:  0.132
Eye Irritation:  0.981
Respiratory Toxicity:  0.526

Download Data

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

  Natural Product: NPC51146

Natural Product ID:  NPC51146
Common Name*:   Psoralen
IUPAC Name:   furo[3,2-g]chromen-7-one
Synonyms:   Psoralen
Standard InCHIKey:  ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H
SMILES:  O=c1ccc2c(o1)cc1c(c2)cco1
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL164660
PubChem CID:   6199
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000261] Phenylpropanoids and polyketides
      • [CHEMONTID:0000145] Coumarins and derivatives
        • [CHEMONTID:0000358] Furanocoumarins
          • [CHEMONTID:0002569] Linear furanocoumarins
            • [CHEMONTID:0000202] Psoralens

*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
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. DOI[10.1016/0045-6535(91)90110-Y]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2004.07.004]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2004.07.004]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2005.08.001]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. DOI[10.1016/j.jfca.2005.08.001]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. retail stores, supermarkets and market stalls in Forssa and in the Helsinki area 2003–2005 DOI[10.1016/j.jfca.2006.05.007]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. DOI[10.5012/bkcs.2003.24.11.1699]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. 1996-Sep PMID[10352947]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. 1996-Sep PMID[10352947]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. callus n.a. PMID[10552648]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. fruit n.a. PMID[10785419]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. root n.a. PMID[11374978]
NPO3973 Flammulina velutipes Species Physalacriaceae Eukaryota n.a. n.a. n.a. PMID[11473426]
NPO22234 Ficus carica Species Moraceae Eukaryota n.a. n.a. n.a. PMID[11473446]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. PMID[12510838]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota leaves n.a. n.a. PMID[12568545]
NPO16675 Peucedanum japonicum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[1453177]
NPO23852 Cryptocarya obovata Species Lauraceae Eukaryota n.a. fruit n.a. PMID[15165150]
NPO23852 Cryptocarya obovata Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[15165150]
NPO23852 Cryptocarya obovata Species Lauraceae Eukaryota n.a. trunk bark n.a. PMID[15165150]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. PMID[15646793]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[15679317]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[15877880]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota roots purchased from Kiu Shun Trading Ltd., Vancouver, Canada 2000 PMID[16643021]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[17238120]
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[17703773]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. root n.a. PMID[17997069]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. leaf n.a. PMID[18214349]
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota seeds n.a. n.a. PMID[18359631]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[18405608]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. Northeastern Regional Plant Introduction Station at Geneva 1966, 1967, and 1968 crop seasons PMID[18460139]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[18460139]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[18661821]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota n.a. n.a. n.a. PMID[19191562]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[19778086]
NPO13341 Bryopsis pennata Species Bryopsidaceae Eukaryota n.a. Hawaiian n.a. PMID[19916528]
NPO23924 Psilotum nudum Species Psilotaceae Eukaryota n.a. n.a. n.a. PMID[20488581]
NPO23852 Cryptocarya obovata Species Lauraceae Eukaryota n.a. n.a. n.a. PMID[20558060]
NPO19592 Michelia alba Species Magnoliaceae Eukaryota leaves n.a. n.a. PMID[20584613]
NPO28809 Cullen corylifolium Species Fabaceae Eukaryota n.a. fruit n.a. PMID[20663508]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. seed n.a. PMID[21049975]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21417376]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21625478]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21625478]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21627108]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. root n.a. PMID[21657081]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. exocarp n.a. PMID[21800857]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21800857]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21800857]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21800857]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[21800857]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. root n.a. PMID[21800857]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota fruits n.a. n.a. PMID[22932311]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. fruit n.a. PMID[23721280]
NPO28809 Cullen corylifolium Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[24507928]
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[24813739]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[25538068]
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota Fruits n.a. n.a. PMID[25710081]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[26521454]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[27400088]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[27444348]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota Whole Plants n.a. n.a. PMID[28093914]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[2831703]
NPO40718 Indian beech tree Strain n.a. n.a. n.a. n.a. n.a. PMID[30108931]
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[3069958]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota Roots n.a. n.a. PMID[31464439]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. PMID[6821187]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. root n.a. PMID[7700984]
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota n.a. seed n.a. PMID[8759164]
NPO28809 Cullen corylifolium Species Fabaceae Eukaryota n.a. n.a. n.a. PMID[9544566]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[Article]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota Root Essent. Oil n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO25369 Levisticum officinale Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO25369 Levisticum officinale Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO3973 Flammulina velutipes Species Physalacriaceae Eukaryota n.a. n.a. Database[FooDB]
NPO22234 Ficus carica Species Moraceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO42013 Foeniculum vulgare Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Leaf Wax n.a. n.a. Database[FooDB]
NPO22234 Ficus carica Species Moraceae Eukaryota n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO25369 Levisticum officinale Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO42013 Foeniculum vulgare Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO42013 Foeniculum vulgare Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota Roots n.a. Database[FooDB]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Roots n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Pt n.a. n.a. Database[FooDB]
NPO25369 Levisticum officinale Species Apiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO22234 Ficus carica Species Moraceae Eukaryota Fruits n.a. Database[FooDB]
NPO25369 Levisticum officinale Species Apiaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Seed Essent. Oil n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO22234 Ficus carica Species Moraceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO26721 Apium graveolens Species Apiaceae Eukaryota Roots n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Fruit n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO42013 Foeniculum vulgare Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO22234 Ficus carica Species Moraceae Eukaryota Latex Exudate n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. Database[FooDB]
NPO22234 Ficus carica Species Moraceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO163 Daucus carota Species Apiaceae Eukaryota Tissue Culture n.a. n.a. Database[FooDB]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO662 Angelica officinalis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13291 Changium smyrnioides Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO17479 Aconitum tanguticum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22234 Ficus carica Species Moraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23924 Psilotum nudum Species Psilotaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12662 Torilis japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19592 Michelia alba Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15147 Ficus simplicissima Species Moraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO25369 Levisticum officinale Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO29912 Heracleum lanatum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO25369 Levisticum officinale Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO42013 Foeniculum vulgare Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO16129 Radix glehniae Species Lymnaeidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO25369 Levisticum officinale Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22234 Ficus carica Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO1470 Fructus psoraleae corylifoliae n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15147 Ficus simplicissima Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13291 Changium smyrnioides Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO16675 Peucedanum japonicum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO27048 Pyropia tenera Species Bangiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO17479 Aconitum tanguticum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12730 Heracleum maximum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO163 Daucus carota 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]
NPO19592 Michelia alba Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO662 Angelica officinalis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO28809 Cullen corylifolium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12662 Torilis japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22234 Ficus carica Species Moraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO15462 Angelica sinensis Species Apiaceae 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]
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO30150 Psoralea corylifolia Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO19592 Michelia alba Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO3854 Ruta graveolens Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO12662 Torilis japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO3127 Aralia continentalis Species Araliaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2154 Ligusticum tenuissimum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO13291 Changium smyrnioides Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO24758 Angelica dahurica Species Apiaceae 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]
NPO28809 Cullen corylifolium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO900 Cnidium monieri Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16675 Peucedanum japonicum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO16755 Saposhnikovia divaricata Species Apiaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO17654 Silene gallica Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19322 Davallia solida Species Davalliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO21653 Grewia asiatica Species Malvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18724 Polyalthia stenopetala Species Annonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27114 Aconitum habaense Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13834 Lecidea carpathica Species Lecideaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7745 Agathis macrophylla Species Araucariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26105 Panax spinosus Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24758 Angelica dahurica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO25369 Levisticum officinale Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22273 Angelica pubescens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16296 Macrococculus pomiferus Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18478 Vernonia scorpioides Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO14898 Platypodium elegans Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26721 Apium graveolens Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2629 Cystoseira caespitosa Species Sargassaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3127 Aralia continentalis Species Araliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4340 Peucedanum praeruptorum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO20792 Tephrosia nitens Species Geometridae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11438 Angelica gigas Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12730 Heracleum maximum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27144 Daiswa dunniana Species Melanthiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10468 Ficus beecheyana Species Ficidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16675 Peucedanum japonicum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12356 Aphelandra chamissoniana Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17479 Aconitum tanguticum Species Ranunculaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15544 Cnidium monnieri Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13642 Pastinaca sativa Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28809 Cullen corylifolium Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3026 Strophanthus hispidus Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1117 Hypholoma capnoides Species Strophariaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23924 Psilotum nudum Species Psilotaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19592 Michelia alba Species Magnoliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO17344 Strychnos henningsii Species Loganiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2921 Angelica acutiloba Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO28571 Amaracus dictamnus n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO163 Daucus carota Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9366 Rosa transmorrisonensis Species Rosaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18951 Ligusticum sinense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19586 Bougainvillea glabra Species Nyctaginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO7000 Echium italicum Species Boraginaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18218 Acanthophyllum sordidum Species Caryophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15147 Ficus simplicissima Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23852 Cryptocarya obovata Species Lauraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12662 Torilis japonica Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO16614 Zanthoxylum spinosum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13451 Pseudotsuga japonica Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18809 Lyophyllum connatum Species Lyophyllaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO18945 Aloe castanea Species Asphodelaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19532 Pinus formosana Species Pinaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6203 Aliivibrio fischeri Species Vibrionaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO18864 Cryptostegia grandiflora Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO24248.1 Lactarius deliciosus var. deterrimus Varieties Russulaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22234 Ficus carica Species Moraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO662 Angelica officinalis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5954 Petroselinum crispum Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO15462 Angelica sinensis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11474 Ligusticum jeholense Species Apiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5253 Salvia oxyodon Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19389 Roemeria refracta Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3973 Flammulina velutipes Species Physalacriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO27048 Pyropia tenera Species Bangiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO13341 Bryopsis pennata Species Bryopsidaceae 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
NPO25369 NPC51146 Other Fruit 0.3 0.3 0.3 mg/100g Database [DUKE]
NPO5954 NPC51146 Raw Fruit 0.55 0.1 1 mg/100g Database [DUKE]
NPO22234 NPC51146 Other (raw) Leaf 410 410 410 mg/100g Database [DUKE]
NPO5954 NPC51146 Raw Leaf 0.25 0.25 0.25 mg/100g Database [DUKE]
NPO26721 NPC51146 Raw Pt 0.009 0.003 0.015 mg/100g Database [DUKE]
NPO163 NPC51146 Raw Root 0.03 0.03 0.03 mg/100g Database [DUKE]
NPO13642 NPC51146 Raw Root 0.88 0.71 1.05 mg/100g Database [DUKE]
NPO42013 NPC51146 Other (raw) Seed 0.05 0 0.1 mg/100g Database [DUKE]
NPO163 NPC51146 Raw Shoot 0.08 0.08 0.08 mg/100g Database [DUKE]
NPO5954 NPC51146 Dried Or Powder n.a. 6.259999871 n.a. n.a. mg/100g Database [PHENOL EXPLORER]
NPO26721 NPC51146 Raw n.a. 0.100142858 n.a. n.a. mg/100g Database [PHENOL EXPLORER]
NPO5954 NPC51146 Raw n.a. 3.269999981 n.a. n.a. mg/100g Database [PHENOL EXPLORER]
NPO26721 NPC51146 n.a. n.a. 0.09743 n.a. n.a. mg/100g of FW Database [Phenol-Explorer]
NPO5954 NPC51146 n.a. n.a. 3.27 n.a. n.a. mg/100g of FW Database [Phenol-Explorer]
NPO5954 NPC51146 n.a. n.a. 6.26 n.a. n.a. mg/100g of FW Database [Phenol-Explorer]

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

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1490 Cell Line Ehrlich Mus musculus D50 = 0.0000000000000000091 n.a. PMID[501387]
NPT1490 Cell Line Ehrlich Mus musculus D50 = 0.000000000000000014 n.a. PMID[501387]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 16000.0 nM PMID[501388]
NPT114 Cell Line LoVo Homo sapiens IC50 = 16000.0 nM PMID[501388]
NPT71 Cell Line HEK293 Homo sapiens IC50 > 167000.0 nM PMID[501393]
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens IC50 = 3000.0 nM PMID[501394]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 31622.8 nM PMID[501396]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 31622.8 nM PMID[501396]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Potency = 3981.1 nM PMID[501397]
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 12589.3 nM PMID[501397]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 31622.8 nM PMID[501397]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 31622.8 nM PMID[501396]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Potency = 1995.3 nM PMID[501397]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Potency = 7943.3 nM PMID[501397]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Ki = 600.0 nM PMID[501398]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Kinact = 0.3 min-1 PMID[501398]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Partition ratio = 46.0 n.a. PMID[501398]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Partition ratio = 71.2 n.a. PMID[501398]
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 2818.4 nM PMID[501400]
NPT319 Cell Line B16 Mus musculus IC50 > 200.0 ug.mL-1 PMID[501402]
NPT261 Individual Protein Monoamine oxidase A Homo sapiens IC50 = 21300.0 nM PMID[501403]
NPT111 Cell Line K562 Homo sapiens IC50 = 131000.0 nM PMID[501404]
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 45600.0 nM PMID[501404]
NPT139 Cell Line HT-29 Homo sapiens IC50 = 41700.0 nM PMID[501404]
NPT204 Individual Protein Acetylcholinesterase Homo sapiens IC50 = 6480.0 nM PMID[501404]
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 251188.6 nM PMID[501400]
NPT81 Cell Line A549 Homo sapiens IC50 > 10000.0 nM PMID[501405]
NPT111 Cell Line K562 Homo sapiens IC50 > 10000.0 nM PMID[501405]
NPT1603 Individual Protein Cytochrome P450 1A1 Homo sapiens Inhibition = 69.0 % PMID[501409]
NPT65 Cell Line HepG2 Homo sapiens Activity = 55.5 % PMID[501411]
NPT65 Cell Line HepG2 Homo sapiens Activity = 101.4 % PMID[501411]
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus IC50 = 29500.0 nM PMID[501412]
NPT582 Individual Protein Monoamine oxidase B Homo sapiens IC50 > 60000.0 nM PMID[501412]
NPT261 Individual Protein Monoamine oxidase A Homo sapiens IC50 > 20000.0 nM PMID[501412]
NPT582 Individual Protein Monoamine oxidase B Homo sapiens Activity = 78.3 % PMID[501412]
NPT261 Individual Protein Monoamine oxidase A Homo sapiens Activity = 71.0 % PMID[501412]
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium Inhibition = 60.0 % PMID[501389]
NPT2 Others Unspecified Inhibition = 100.0 % PMID[501391]
NPT2 Others Unspecified IC50 = 11000.0 nM PMID[501391]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Ratio = 1.52 n.a. PMID[501392]
NPT471 Organism Trypanosoma brucei brucei Trypanosoma brucei brucei Inhibition = 50.3 % PMID[501393]
NPT327 Organism Microsporum gypseum Microsporum gypseum MIC > 64.0 ug.mL-1 PMID[501395]
NPT329 Organism Trichophyton rubrum Trichophyton rubrum MIC > 64.0 ug.mL-1 PMID[501395]
NPT610 Others Molecular identity unknown MIC > 64.0 ug.mL-1 PMID[501395]
NPT20 Organism Candida albicans Candida albicans MIC > 64.0 ug.mL-1 PMID[501395]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC > 64.0 ug.mL-1 PMID[501395]
NPT19 Organism Escherichia coli Escherichia coli MIC > 64.0 ug.mL-1 PMID[501395]
NPT2909 Organism Shigella flexneri Shigella flexneri MIC > 64.0 ug.mL-1 PMID[501395]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC > 64.0 ug.mL-1 PMID[501395]
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC > 64.0 ug.mL-1 PMID[501395]
NPT729 Organism Micrococcus luteus Micrococcus luteus MIC > 64.0 ug.mL-1 PMID[501395]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 64.0 ug.mL-1 PMID[501395]
NPT452 Organism Helicobacter pylori SS1 Helicobacter pylori SS1 MIC = 6.25 ug.mL-1 PMID[501395]
NPT2 Others Unspecified Potency = 8912.5 nM PMID[501396]
NPT2 Others Unspecified IC50 = 3.0 nM PMID[501399]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 465.4 nM PMID[501400]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 13115.4 nM PMID[501400]
NPT740 Individual Protein Beta-secretase 1 Homo sapiens IC50 > 500000.0 nM PMID[501401]
NPT740 Individual Protein Beta-secretase 1 Homo sapiens Inhibition = 19.3 % PMID[501401]
NPT2 Others Unspecified IC50 = 35800.0 nM PMID[501403]
NPT2 Others Unspecified IC50 = 329500.0 nM PMID[501405]
NPT593 Organism Bursaphelenchus xylophilus Bursaphelenchus xylophilus IC50 = 1390180000.0 nM PMID[501407]
NPT1272 Organism Panagrellus redivivus Panagrellus redivivus IC50 = 972800000.0 nM PMID[501407]
NPT530 Organism Caenorhabditis elegans Caenorhabditis elegans IC50 = 641370000.0 nM PMID[501407]
NPT35 Others n.a. Activity = 17.0 % PMID[501408]
NPT35 Others n.a. solubility = 1.4 10'-8mol PMID[501408]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -9.6 % PMID[501410]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 32.3 % PMID[501413]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 13.52 % PMID[501414]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 9.673 % PMID[501415]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.02 % PMID[501416]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.83 % PMID[501417]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.06 % PMID[501418]

☑ 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 NPC51146 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 NPC166858
0.9855 High Similarity NPC246903
0.9645 High Similarity NPC266743
0.9577 High Similarity NPC88445
0.9574 High Similarity NPC304443
0.9574 High Similarity NPC74539
0.951 High Similarity NPC191104
0.9496 High Similarity NPC254010
0.9493 High Similarity NPC262635
0.9429 High Similarity NPC313036
0.9375 High Similarity NPC155882
0.9315 High Similarity NPC131725
0.9296 High Similarity NPC208584
0.9231 High Similarity NPC190572
0.9128 High Similarity NPC269495
0.9122 High Similarity NPC295608
0.9122 High Similarity NPC250769
0.9122 High Similarity NPC278010
0.9103 High Similarity NPC306788
0.9067 High Similarity NPC33320
0.9048 High Similarity NPC98028
0.9034 High Similarity NPC198427
0.9014 High Similarity NPC470856
0.9007 High Similarity NPC243509
0.9007 High Similarity NPC49009
0.9007 High Similarity NPC169
0.9007 High Similarity NPC36414
0.9 High Similarity NPC29638
0.9 High Similarity NPC270044
0.898 High Similarity NPC135303
0.898 High Similarity NPC148423
0.8958 High Similarity NPC17262
0.8947 High Similarity NPC216092
0.8947 High Similarity NPC14822
0.8944 High Similarity NPC136095
0.8936 High Similarity NPC253616
0.8919 High Similarity NPC472407
0.8882 High Similarity NPC303210
0.8882 High Similarity NPC95472
0.8882 High Similarity NPC239270
0.8865 High Similarity NPC268081
0.8865 High Similarity NPC472516
0.8859 High Similarity NPC130015
0.8859 High Similarity NPC38361
0.8851 High Similarity NPC472406
0.8831 High Similarity NPC179464
0.8831 High Similarity NPC15819
0.8811 High Similarity NPC472515
0.8803 High Similarity NPC103001
0.88 High Similarity NPC41719
0.8792 High Similarity NPC116604
0.8786 High Similarity NPC247743
0.8774 High Similarity NPC179015
0.8774 High Similarity NPC173149
0.8766 High Similarity NPC234536
0.8766 High Similarity NPC78612
0.8742 High Similarity NPC233776
0.8733 High Similarity NPC263676
0.8718 High Similarity NPC210460
0.8718 High Similarity NPC155264
0.8718 High Similarity NPC193881
0.8718 High Similarity NPC67450
0.8714 High Similarity NPC229646
0.8707 High Similarity NPC300267
0.8707 High Similarity NPC51641
0.8699 High Similarity NPC225884
0.8681 High Similarity NPC473209
0.8675 High Similarity NPC122365
0.8658 High Similarity NPC296030
0.8658 High Similarity NPC39929
0.8652 High Similarity NPC292998
0.8649 High Similarity NPC130581
0.8649 High Similarity NPC12148
0.8643 High Similarity NPC175159
0.863 High Similarity NPC53192
0.8623 High Similarity NPC50583
0.8621 High Similarity NPC28337
0.8609 High Similarity NPC253872
0.8601 High Similarity NPC254741
0.8591 High Similarity NPC272194
0.8591 High Similarity NPC135325
0.8581 High Similarity NPC210826
0.8571 High Similarity NPC472517
0.8571 High Similarity NPC302181
0.8562 High Similarity NPC19860
0.8562 High Similarity NPC160015
0.8562 High Similarity NPC247677
0.8553 High Similarity NPC473194
0.8553 High Similarity NPC51404
0.8552 High Similarity NPC137009
0.8543 High Similarity NPC290671
0.8543 High Similarity NPC156244
0.8542 High Similarity NPC38153
0.8542 High Similarity NPC332594
0.8533 High Similarity NPC37226
0.8533 High Similarity NPC226644
0.8533 High Similarity NPC221868
0.8533 High Similarity NPC37208
0.8516 High Similarity NPC115432
0.8516 High Similarity NPC260296
0.8514 High Similarity NPC230943
0.8514 High Similarity NPC171656
0.8511 High Similarity NPC284424
0.8506 High Similarity NPC296957
0.8506 High Similarity NPC260902
0.8497 Intermediate Similarity NPC474542
0.8493 Intermediate Similarity NPC472409
0.8487 Intermediate Similarity NPC67654
0.8487 Intermediate Similarity NPC41326
0.8472 Intermediate Similarity NPC161196
0.8467 Intermediate Similarity NPC168085
0.8462 Intermediate Similarity NPC264293
0.8462 Intermediate Similarity NPC229128
0.8462 Intermediate Similarity NPC66705
0.8456 Intermediate Similarity NPC470322
0.8456 Intermediate Similarity NPC154217
0.8456 Intermediate Similarity NPC473927
0.8452 Intermediate Similarity NPC244750
0.8452 Intermediate Similarity NPC476350
0.8452 Intermediate Similarity NPC476349
0.8451 Intermediate Similarity NPC55147
0.8451 Intermediate Similarity NPC182428
0.8447 Intermediate Similarity NPC72455
0.8447 Intermediate Similarity NPC233956
0.8442 Intermediate Similarity NPC470625
0.8438 Intermediate Similarity NPC281835
0.8438 Intermediate Similarity NPC144288
0.8435 Intermediate Similarity NPC22467
0.8431 Intermediate Similarity NPC213608
0.8431 Intermediate Similarity NPC1477
0.8425 Intermediate Similarity NPC37206
0.8425 Intermediate Similarity NPC11566
0.8421 Intermediate Similarity NPC170169
0.8417 Intermediate Similarity NPC475496
0.8417 Intermediate Similarity NPC49852
0.8414 Intermediate Similarity NPC157855
0.8414 Intermediate Similarity NPC259685
0.8411 Intermediate Similarity NPC317492
0.8411 Intermediate Similarity NPC164299
0.8408 Intermediate Similarity NPC193998
0.8403 Intermediate Similarity NPC60667
0.8403 Intermediate Similarity NPC151113
0.8403 Intermediate Similarity NPC46869
0.84 Intermediate Similarity NPC282335
0.84 Intermediate Similarity NPC218300
0.8392 Intermediate Similarity NPC223354
0.8389 Intermediate Similarity NPC196137
0.8389 Intermediate Similarity NPC155144
0.8389 Intermediate Similarity NPC469953
0.8389 Intermediate Similarity NPC179970
0.8389 Intermediate Similarity NPC1886
0.8389 Intermediate Similarity NPC294365
0.8387 Intermediate Similarity NPC65504
0.838 Intermediate Similarity NPC278556
0.8378 Intermediate Similarity NPC36181
0.8377 Intermediate Similarity NPC198490
0.8377 Intermediate Similarity NPC473193
0.8377 Intermediate Similarity NPC108937
0.8377 Intermediate Similarity NPC279218
0.8366 Intermediate Similarity NPC5871
0.8365 Intermediate Similarity NPC323137
0.8357 Intermediate Similarity NPC473907
0.8356 Intermediate Similarity NPC17848
0.8355 Intermediate Similarity NPC474735
0.8355 Intermediate Similarity NPC230713
0.8355 Intermediate Similarity NPC78335
0.8354 Intermediate Similarity NPC155640
0.8354 Intermediate Similarity NPC65846
0.8345 Intermediate Similarity NPC234109
0.8345 Intermediate Similarity NPC188327
0.8344 Intermediate Similarity NPC304387
0.8344 Intermediate Similarity NPC107244
0.8344 Intermediate Similarity NPC325176
0.8333 Intermediate Similarity NPC255073
0.8333 Intermediate Similarity NPC125920
0.8333 Intermediate Similarity NPC181388
0.8333 Intermediate Similarity NPC125269
0.8323 Intermediate Similarity NPC475797
0.8323 Intermediate Similarity NPC474738
0.8323 Intermediate Similarity NPC78554
0.8323 Intermediate Similarity NPC321372
0.8323 Intermediate Similarity NPC474609
0.8323 Intermediate Similarity NPC469936
0.8323 Intermediate Similarity NPC13879
0.8323 Intermediate Similarity NPC109967
0.8323 Intermediate Similarity NPC129053
0.8322 Intermediate Similarity NPC87609
0.8322 Intermediate Similarity NPC112791
0.8322 Intermediate Similarity NPC59522
0.8322 Intermediate Similarity NPC196459
0.8322 Intermediate Similarity NPC184702
0.8322 Intermediate Similarity NPC188632
0.8322 Intermediate Similarity NPC94794
0.8322 Intermediate Similarity NPC473655
0.8322 Intermediate Similarity NPC54503
0.8322 Intermediate Similarity NPC101294
0.8322 Intermediate Similarity NPC470296
0.8313 Intermediate Similarity NPC167479
0.8313 Intermediate Similarity NPC320789
0.8312 Intermediate Similarity NPC183874

  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 NPC51146 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
1.0 High Similarity NPD643 Clinical (unspecified phase)
0.9855 High Similarity NPD642 Clinical (unspecified phase)
0.9574 High Similarity NPD920 Approved
0.9493 High Similarity NPD1243 Approved
0.9067 High Similarity NPD919 Approved
0.8601 High Similarity NPD2796 Approved
0.8462 Intermediate Similarity NPD1247 Approved
0.8276 Intermediate Similarity NPD1510 Phase 2
0.8269 Intermediate Similarity NPD3749 Approved
0.8231 Intermediate Similarity NPD1549 Phase 2
0.8219 Intermediate Similarity NPD1551 Phase 2
0.82 Intermediate Similarity NPD6799 Approved
0.8194 Intermediate Similarity NPD7819 Suspended
0.8194 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.8182 Intermediate Similarity NPD7411 Suspended
0.8163 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8163 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8151 Intermediate Similarity NPD3748 Approved
0.8146 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8129 Intermediate Similarity NPD6801 Discontinued
0.8125 Intermediate Similarity NPD1240 Approved
0.8038 Intermediate Similarity NPD7075 Discontinued
0.8014 Intermediate Similarity NPD1607 Approved
0.8 Intermediate Similarity NPD6599 Discontinued
0.7919 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7908 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7892 Intermediate Similarity NPD6559 Discontinued
0.7885 Intermediate Similarity NPD4380 Phase 2
0.7881 Intermediate Similarity NPD3750 Approved
0.7867 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7862 Intermediate Similarity NPD7768 Phase 2
0.7853 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7847 Intermediate Similarity NPD6832 Phase 2
0.7826 Intermediate Similarity NPD5494 Approved
0.7815 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.78 Intermediate Similarity NPD2344 Approved
0.7799 Intermediate Similarity NPD3817 Phase 2
0.7792 Intermediate Similarity NPD5401 Approved
0.774 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.774 Intermediate Similarity NPD1296 Phase 2
0.774 Intermediate Similarity NPD2313 Discontinued
0.7736 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.773 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD1511 Approved
0.7702 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7697 Intermediate Similarity NPD2800 Approved
0.7692 Intermediate Similarity NPD5403 Approved
0.7688 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7683 Intermediate Similarity NPD3926 Phase 2
0.7677 Intermediate Similarity NPD2533 Approved
0.7677 Intermediate Similarity NPD2534 Approved
0.7677 Intermediate Similarity NPD2532 Approved
0.7667 Intermediate Similarity NPD2799 Discontinued
0.7651 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.764 Intermediate Similarity NPD3882 Suspended
0.7639 Intermediate Similarity NPD1203 Approved
0.7628 Intermediate Similarity NPD1512 Approved
0.7597 Intermediate Similarity NPD2309 Approved
0.7586 Intermediate Similarity NPD1019 Discontinued
0.7584 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7562 Intermediate Similarity NPD1934 Approved
0.7552 Intermediate Similarity NPD9717 Approved
0.7545 Intermediate Similarity NPD3818 Discontinued
0.7515 Intermediate Similarity NPD5953 Discontinued
0.75 Intermediate Similarity NPD2935 Discontinued
0.7483 Intermediate Similarity NPD422 Phase 1
0.7469 Intermediate Similarity NPD5402 Approved
0.7468 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7451 Intermediate Similarity NPD1471 Phase 3
0.741 Intermediate Similarity NPD6808 Phase 2
0.7407 Intermediate Similarity NPD2801 Approved
0.74 Intermediate Similarity NPD4307 Phase 2
0.7397 Intermediate Similarity NPD3266 Approved
0.7397 Intermediate Similarity NPD3267 Approved
0.7396 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7396 Intermediate Similarity NPD7286 Phase 2
0.7396 Intermediate Similarity NPD5844 Phase 1
0.7375 Intermediate Similarity NPD3226 Approved
0.7355 Intermediate Similarity NPD2654 Approved
0.7349 Intermediate Similarity NPD6959 Discontinued
0.7346 Intermediate Similarity NPD6280 Approved
0.7346 Intermediate Similarity NPD6279 Approved
0.7343 Intermediate Similarity NPD17 Approved
0.7338 Intermediate Similarity NPD1241 Discontinued
0.7326 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD4628 Phase 3
0.7305 Intermediate Similarity NPD6232 Discontinued
0.7301 Intermediate Similarity NPD1465 Phase 2
0.7278 Intermediate Similarity NPD7473 Discontinued
0.7273 Intermediate Similarity NPD4287 Approved
0.7267 Intermediate Similarity NPD411 Approved
0.7251 Intermediate Similarity NPD1729 Discontinued
0.7248 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD1933 Approved
0.723 Intermediate Similarity NPD2798 Approved
0.7226 Intermediate Similarity NPD2346 Discontinued
0.7208 Intermediate Similarity NPD7033 Discontinued
0.7208 Intermediate Similarity NPD4308 Phase 3
0.7203 Intermediate Similarity NPD9545 Approved
0.7192 Intermediate Similarity NPD1608 Approved
0.719 Intermediate Similarity NPD6651 Approved
0.7178 Intermediate Similarity NPD5890 Approved
0.7178 Intermediate Similarity NPD5889 Approved
0.7162 Intermediate Similarity NPD1164 Approved
0.7162 Intermediate Similarity NPD2797 Approved
0.7152 Intermediate Similarity NPD4288 Approved
0.7152 Intermediate Similarity NPD3268 Approved
0.7132 Intermediate Similarity NPD9697 Approved
0.7126 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7124 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7124 Intermediate Similarity NPD5124 Phase 1
0.7124 Intermediate Similarity NPD447 Suspended
0.7118 Intermediate Similarity NPD6166 Phase 2
0.7118 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7118 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD5710 Approved
0.7101 Intermediate Similarity NPD5711 Approved
0.7101 Intermediate Similarity NPD7229 Phase 3
0.7095 Intermediate Similarity NPD3225 Approved
0.7093 Intermediate Similarity NPD7054 Approved
0.7083 Intermediate Similarity NPD1548 Phase 1
0.7075 Intermediate Similarity NPD3972 Approved
0.7063 Intermediate Similarity NPD9493 Approved
0.7062 Intermediate Similarity NPD8434 Phase 2
0.7059 Intermediate Similarity NPD943 Approved
0.7052 Intermediate Similarity NPD7074 Phase 3
0.7052 Intermediate Similarity NPD7472 Approved
0.7048 Intermediate Similarity NPD2296 Approved
0.7024 Intermediate Similarity NPD5537 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7013 Intermediate Similarity NPD230 Phase 1
0.7012 Intermediate Similarity NPD6585 Discontinued
0.7011 Intermediate Similarity NPD6797 Phase 2
0.7007 Intermediate Similarity NPD1610 Phase 2
0.7007 Intermediate Similarity NPD1281 Approved
0.6987 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6985 Remote Similarity NPD9261 Approved
0.6981 Remote Similarity NPD6398 Clinical (unspecified phase)
0.698 Remote Similarity NPD1876 Approved
0.6971 Remote Similarity NPD7251 Discontinued
0.6951 Remote Similarity NPD5808 Clinical (unspecified phase)
0.694 Remote Similarity NPD8090 Clinical (unspecified phase)
0.6937 Remote Similarity NPD3887 Approved
0.6932 Remote Similarity NPD7808 Phase 3
0.6928 Remote Similarity NPD3764 Approved
0.6919 Remote Similarity NPD2403 Approved
0.6914 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6899 Remote Similarity NPD2355 Clinical (unspecified phase)
0.6899 Remote Similarity NPD2353 Approved
0.6885 Remote Similarity NPD4362 Clinical (unspecified phase)
0.6885 Remote Similarity NPD4361 Phase 2
0.6875 Remote Similarity NPD7003 Approved
0.6871 Remote Similarity NPD6273 Approved
0.6867 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6867 Remote Similarity NPD1283 Approved
0.6849 Remote Similarity NPD1894 Discontinued
0.6848 Remote Similarity NPD7458 Discontinued
0.6845 Remote Similarity NPD5616 Clinical (unspecified phase)
0.6842 Remote Similarity NPD7199 Phase 2
0.6839 Remote Similarity NPD3140 Approved
0.6839 Remote Similarity NPD3142 Approved
0.6835 Remote Similarity NPD4477 Approved
0.6835 Remote Similarity NPD4476 Approved
0.6832 Remote Similarity NPD3295 Clinical (unspecified phase)
0.6818 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6818 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6813 Remote Similarity NPD1652 Phase 2
0.6803 Remote Similarity NPD5691 Approved
0.6803 Remote Similarity NPD1651 Approved
0.6795 Remote Similarity NPD6355 Discontinued
0.6792 Remote Similarity NPD6004 Phase 3
0.6792 Remote Similarity NPD6005 Phase 3
0.6792 Remote Similarity NPD6002 Phase 3
0.6792 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6792 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6786 Remote Similarity NPD9267 Approved
0.6786 Remote Similarity NPD9263 Approved
0.6786 Remote Similarity NPD5760 Phase 2
0.6786 Remote Similarity NPD5761 Phase 2
0.6786 Remote Similarity NPD9264 Approved
0.6763 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6763 Remote Similarity NPD5242 Approved
0.6757 Remote Similarity NPD1778 Approved
0.6748 Remote Similarity NPD6143 Clinical (unspecified phase)
0.6739 Remote Similarity NPD4360 Phase 2
0.6739 Remote Similarity NPD4363 Phase 3
0.6738 Remote Similarity NPD9266 Approved
0.6738 Remote Similarity NPD74 Approved
0.6731 Remote Similarity NPD2979 Phase 3
0.673 Remote Similarity NPD6099 Approved
0.673 Remote Similarity NPD5406 Approved
0.673 Remote Similarity NPD6100 Approved
0.673 Remote Similarity NPD5405 Approved
0.673 Remote Similarity NPD5408 Approved
0.673 Remote Similarity NPD5404 Approved
0.6728 Remote Similarity NPD2354 Approved
0.6711 Remote Similarity NPD1049 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