Natural Product: ENC000675

NPs Basic Information

Download MOL File
Name
Isocoumarin
Molecular Formula C9H6O2
IUPAC Name*
isochromen-1-one
SMILES
C1=CC=C2C(=C1)C=COC2=O
InChI
InChI=1S/C9H6O2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H
InChIKey
IQZZFVDIZRWADY-UHFFFAOYSA-N
Synonyms
Isocoumarin; 1H-2-Benzopyran-1-one; 491-31-6; 1H-isochromen-1-one; isochromen-1-one; 3,4-Benzo-2-pyrone; CHEBI:38759; SR89982S3E; Isocoumarins; UNII-SR89982S3E; SCHEMBL76183; CHEMBL457811; DTXSID8060080; ZINC1846628; MFCD08061387; AKOS006285714; AS-76786; FT-0607868; N10038; EN300-6487432; Q412756; Benzoic acid, 2-(2-hydroxyethenyl)-, delta-lactone; Z1198175817
CAS 491-31-6
PubChem CID 68108
ChEMBL ID CHEMBL457811
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Isocoumarins and derivati
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Isocoumarins and derivati

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: 146.14 ALogp: 1.9
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.571

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.402 MDCK Permeability: 0.00003110
Pgp-inhibitor: 0.001 Pgp-substrate: 0.439
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.343
30% Bioavailability (F30%): 0.845

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.216 Plasma Protein Binding (PPB): 89.66%
Volume Distribution (VD): 0.628 Fu: 12.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.973 CYP1A2-substrate: 0.62
CYP2C19-inhibitor: 0.761 CYP2C19-substrate: 0.192
CYP2C9-inhibitor: 0.269 CYP2C9-substrate: 0.56
CYP2D6-inhibitor: 0.038 CYP2D6-substrate: 0.677
CYP3A4-inhibitor: 0.021 CYP3A4-substrate: 0.208

ADMET: Excretion

Clearance (CL): 4.801 Half-life (T1/2): 0.576

ADMET: Toxicity

hERG Blockers: 0.164 Human Hepatotoxicity (H-HT): 0.081
Drug-inuced Liver Injury (DILI): 0.852 AMES Toxicity: 0.182
Rat Oral Acute Toxicity: 0.775 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.232 Carcinogencity: 0.822
Eye Corrosion: 0.627 Eye Irritation: 0.992
Respiratory Toxicity: 0.683
*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
ENC000167 0.488 D0K1XK 0.367
ENC000025 0.488 D0O6IZ 0.356
ENC005617 0.431 D0B1FE 0.339
ENC000041 0.405 D02WCI 0.333
ENC002806 0.404 D0D5GG 0.327
ENC000169 0.391 D04JEE 0.323
ENC003033 0.389 D08SKH 0.322
ENC000047 0.378 D09ZIS 0.315
ENC000892 0.372 D0QV5T 0.314
ENC000678 0.368 D03GET 0.308
*Note: the compound similarity was calculated by RDKIT.