Natural Product: ENC002799

NPs Basic Information

Download MOL File
Name
Purpurester B
Molecular Formula C12H12O4
IUPAC Name*
(3Z)-5,6-dihydroxy-7-methyl-3-propylidene-2-benzofuran-1-one
SMILES
CC/C=C\1/C2=CC(=C(C(=C2C(=O)O1)C)O)O
InChI
InChI=1S/C12H12O4/c1-3-4-9-7-5-8(13)11(14)6(2)10(7)12(15)16-9/h4-5,13-14H,3H2,1-2H3/b9-4-
InChIKey
JRDMQQKXYDXSJG-WTKPLQERSA-N
Synonyms
Purpurester B; CHEBI:69473; CHEMBL1823112; DTXSID201158894; Q27137812; (3Z)-5,6-dihydroxy-7-methyl-3-propylidene-2-benzofuran-1(3H)-one; 1(3H)-Isobenzofuranone, 5,6-dihydroxy-7-methyl-3-propylidene-, (3Z)-; 1333907-64-4
CAS 1333907-64-4
PubChem CID 54672241
ChEMBL ID CHEMBL1823112
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Hydroxybenzoic acid deriv

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 220.22 ALogp: 2.3
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.563

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.882 MDCK Permeability: 0.00001520
Pgp-inhibitor: 0.001 Pgp-substrate: 0.034
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.046

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.016 Plasma Protein Binding (PPB): 98.45%
Volume Distribution (VD): 0.542 Fu: 6.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.917 CYP1A2-substrate: 0.835
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.081
CYP2C9-inhibitor: 0.294 CYP2C9-substrate: 0.663
CYP2D6-inhibitor: 0.347 CYP2D6-substrate: 0.495
CYP3A4-inhibitor: 0.06 CYP3A4-substrate: 0.116

ADMET: Excretion

Clearance (CL): 15.021 Half-life (T1/2): 0.911

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.72
Drug-inuced Liver Injury (DILI): 0.972 AMES Toxicity: 0.203
Rat Oral Acute Toxicity: 0.467 Maximum Recommended Daily Dose: 0.918
Skin Sensitization: 0.926 Carcinogencity: 0.797
Eye Corrosion: 0.661 Eye Irritation: 0.921
Respiratory Toxicity: 0.58
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.