Natural Product: ENC001495

NPs Basic Information

Download MOL File
Name
Eugenitin
Molecular Formula C12H12O4
IUPAC Name*
5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one
SMILES
CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C)O
InChI
InChI=1S/C12H12O4/c1-6-4-8(13)11-10(16-6)5-9(15-3)7(2)12(11)14/h4-5,14H,1-3H3
InChIKey
RGTSAUBIQAKKLC-UHFFFAOYSA-N
Synonyms
Eugenitin; 480-12-6; 5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one; CHEBI:67491; 5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one; Eugenetin; EUGENITIN(RG); MLS004257385; CHEMBL3104955; DTXSID30197376; 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,6-dimethyl-; SMR003082516; D85078; Q5408353; 5-hydroxy-7-methoxy-2,6-dimethyl-4h -1-benzopyran-4-one; 5-Hydroxy-7-methoxy-2,6-dimethyl-4H-1-Benzopyran-4-one
CAS 480-12-6
PubChem CID 3083581
ChEMBL ID CHEMBL3104955
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Chromones

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: 2.5
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.802

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.772 MDCK Permeability: 0.00001330
Pgp-inhibitor: 0.001 Pgp-substrate: 0.723
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.044

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.085 Plasma Protein Binding (PPB): 86.12%
Volume Distribution (VD): 0.737 Fu: 13.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.94 CYP1A2-substrate: 0.971
CYP2C19-inhibitor: 0.315 CYP2C19-substrate: 0.836
CYP2C9-inhibitor: 0.287 CYP2C9-substrate: 0.834
CYP2D6-inhibitor: 0.063 CYP2D6-substrate: 0.87
CYP3A4-inhibitor: 0.11 CYP3A4-substrate: 0.394

ADMET: Excretion

Clearance (CL): 5.501 Half-life (T1/2): 0.539

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.1
Drug-inuced Liver Injury (DILI): 0.401 AMES Toxicity: 0.434
Rat Oral Acute Toxicity: 0.215 Maximum Recommended Daily Dose: 0.344
Skin Sensitization: 0.647 Carcinogencity: 0.099
Eye Corrosion: 0.022 Eye Irritation: 0.942
Respiratory Toxicity: 0.305
*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.