Natural Product: ENC001542

NPs Basic Information

Download MOL File
Name
3,4-Dehydro-6-hydroxymellein
Molecular Formula C10H8O4
IUPAC Name*
6,8-dihydroxy-3-methylisochromen-1-one
SMILES
CC1=CC2=CC(=CC(=C2C(=O)O1)O)O
InChI
InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3
InChIKey
OHHKDUWFPNAEHQ-UHFFFAOYSA-N
Synonyms
3,4-Dehydro-6-hydroxymellein; 1204-37-1; 6,8-dihydroxy-3-methylisochromen-1-one; 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl-; 6,8-dihydroxy-3-methylisocoumarin; CHEBI:1369; CHEMBL559789; C03830; 6,8-Dihydroxy-3-methyl-1H-2-benzopyran-1-one; 6,8-dihydroxy-3-methyl-isochromen-1-one; 6,8-dihydroxy-3-methyl-1H-isochromen-1-one; AC1NQXBQ; Saccharonol A; SureCN1520526; MEGxm0_000264; SCHEMBL1520526; ACon1_002418; DTXSID50415064; ZINC6522158; BDBM50485548; NCGC00169867-01; BRD-K15024928-001-01-5; Q27105447; 6,8-Dihydroxy-3-methylisocoumarin, >=95% (LC/MS-UV)
CAS 1204-37-1
PubChem CID 5280627
ChEMBL ID CHEMBL559789
*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

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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: 192.17 ALogp: 2.1
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.67

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.76 MDCK Permeability: 0.00001120
Pgp-inhibitor: 0 Pgp-substrate: 0.992
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.801
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.063 Plasma Protein Binding (PPB): 87.28%
Volume Distribution (VD): 0.627 Fu: 15.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.808
CYP2C19-inhibitor: 0.179 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.291 CYP2C9-substrate: 0.93
CYP2D6-inhibitor: 0.451 CYP2D6-substrate: 0.609
CYP3A4-inhibitor: 0.144 CYP3A4-substrate: 0.141

ADMET: Excretion

Clearance (CL): 9.641 Half-life (T1/2): 0.828

ADMET: Toxicity

hERG Blockers: 0.024 Human Hepatotoxicity (H-HT): 0.098
Drug-inuced Liver Injury (DILI): 0.85 AMES Toxicity: 0.095
Rat Oral Acute Toxicity: 0.097 Maximum Recommended Daily Dose: 0.796
Skin Sensitization: 0.894 Carcinogencity: 0.053
Eye Corrosion: 0.821 Eye Irritation: 0.977
Respiratory Toxicity: 0.304
*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.