Natural Product: ENC002387

NPs Basic Information

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Name
3-Methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin
Molecular Formula C11H12O4
IUPAC Name*
6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES
CC1CC2=C(C(=CC(=C2)O)OC)C(=O)O1
InChI
InChI=1S/C11H12O4/c1-6-3-7-4-8(12)5-9(14-2)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3
InChIKey
WGUHOBJSLARYHD-UHFFFAOYSA-N
Synonyms
3-Methyl-6-hydroxy-8-methoxy-3,4-dihydroisocoumarin; MEGxm0_000188; ACon1_001199; NCGC00169582-01; NCGC00169582-02; BRD-A35656996-001-01-9; 6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one; 944711-09-5; Pyrenocin A - NCGC00169582-02_C11H12O4_1H-2-Benzopyran-1-one, 3,4-dihydro-6-hydroxy-8-methoxy-3-methyl-
CAS NA
PubChem CID 16757192
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 2-benzopyrans
          • Direct Parent: 2-benzopyrans

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: 208.21 ALogp: 1.9
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.717

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.588 MDCK Permeability: 0.00001750
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.195

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.813 Plasma Protein Binding (PPB): 75.84%
Volume Distribution (VD): 0.771 Fu: 16.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.932 CYP1A2-substrate: 0.751
CYP2C19-inhibitor: 0.221 CYP2C19-substrate: 0.483
CYP2C9-inhibitor: 0.081 CYP2C9-substrate: 0.911
CYP2D6-inhibitor: 0.706 CYP2D6-substrate: 0.819
CYP3A4-inhibitor: 0.235 CYP3A4-substrate: 0.187

ADMET: Excretion

Clearance (CL): 13.563 Half-life (T1/2): 0.79

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.144
Drug-inuced Liver Injury (DILI): 0.623 AMES Toxicity: 0.039
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.378
Skin Sensitization: 0.289 Carcinogencity: 0.077
Eye Corrosion: 0.035 Eye Irritation: 0.876
Respiratory Toxicity: 0.268
*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.