Natural Product: ENC001085

NPs Basic Information

Download MOL File
Name
Cajanol
Molecular Formula C17H16O6
IUPAC Name*
5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
SMILES
COC1=CC(=C2C(=C1)OCC(C2=O)C3=C(C=C(C=C3)O)OC)O
InChI
InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3
InChIKey
RYYWWFXWFMYKJM-UHFFFAOYSA-N
Synonyms
Cajanol; 61020-70-0; U192S21MNA; UNII-U192S21MNA; SCHEMBL571648; DTXSID00976519; LMPK12050499; 5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one; 2,3-DIHYDRO-5-HYDROXY-3-(4-HYDROXY-2-METHOXYPHENYL)-7-METHOXY-4H-1-BENZOPYRAN-4-ONE; XC161666; 4',5-Dihydroxy-2',7-dimethoxyisoflavanone; 5-hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7 -methoxychroman-4-one; 5-Hydroxy-3-(4-hydroxy-2-methoxyphenyl)-7-methoxy-2,3-dihydro-4H-1-benzopyran-4-one; 4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-5-HYDROXY-3-(4-HYDROXY-2-METHOXYPHENYL)-7-METHOXY-
CAS 61020-70-0
PubChem CID 442670
ChEMBL ID CHEMBL1689287
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isoflavonoids
        • Subclass: O-methylated isoflavonoid
          • Direct Parent: 7-O-methylated isoflavono

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 316.3 ALogp: 2.9
HBD: 2 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 85.2 Aromatic Rings: 3
Heavy Atoms: 23 QED Weighted: 0.904

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.812 MDCK Permeability: 0.00001850
Pgp-inhibitor: 0.007 Pgp-substrate: 0.05
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.047

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.038 Plasma Protein Binding (PPB): 98.58%
Volume Distribution (VD): 0.571 Fu: 2.38%

ADMET: Metabolism

CYP1A2-inhibitor: 0.962 CYP1A2-substrate: 0.942
CYP2C19-inhibitor: 0.797 CYP2C19-substrate: 0.489
CYP2C9-inhibitor: 0.743 CYP2C9-substrate: 0.951
CYP2D6-inhibitor: 0.753 CYP2D6-substrate: 0.92
CYP3A4-inhibitor: 0.888 CYP3A4-substrate: 0.495

ADMET: Excretion

Clearance (CL): 11.115 Half-life (T1/2): 0.392

ADMET: Toxicity

hERG Blockers: 0.07 Human Hepatotoxicity (H-HT): 0.164
Drug-inuced Liver Injury (DILI): 0.663 AMES Toxicity: 0.204
Rat Oral Acute Toxicity: 0.408 Maximum Recommended Daily Dose: 0.717
Skin Sensitization: 0.593 Carcinogencity: 0.162
Eye Corrosion: 0.003 Eye Irritation: 0.408
Respiratory Toxicity: 0.384
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000700 0.437 D07MGA 0.437
ENC002461 0.430 D06GCK 0.371
ENC001772 0.430 D0F7CS 0.339
ENC000938 0.409 D0L1JW 0.333
ENC002134 0.409 D0AZ8C 0.317
ENC001631 0.409 D0D4HN 0.307
ENC003661 0.402 D0W8WB 0.305
ENC006013 0.402 D0I9HF 0.300
ENC002517 0.402 D02LZB 0.299
ENC001770 0.386 D04TDQ 0.296
*Note: the compound similarity was calculated by RDKIT.