Natural Product: ENC002461

NPs Basic Information

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Name
Griseophenone C
Molecular Formula C16H16O6
IUPAC Name*
(2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone
SMILES
CC1=CC(=CC(=C1C(=O)C2=C(C=C(C=C2O)OC)O)OC)O
InChI
InChI=1S/C16H16O6/c1-8-4-9(17)5-13(22-3)14(8)16(20)15-11(18)6-10(21-2)7-12(15)19/h4-7,17-19H,1-3H3
InChIKey
XZDCIORWACLZKX-UHFFFAOYSA-N
Synonyms
Griseophenone C; MEGxm0_000310; CHEMBL4128685; ACon0_001032; ACon1_001487; CHEBI:81997; ZINC14647533; NCGC00180454-01; C18836; BRD-K80248306-001-01-2; Q27155677; (2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone; NCGC00180454-03!(2,6-dihydroxy-4-methoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone
CAS NA
PubChem CID 23757122
ChEMBL ID CHEMBL4128685
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzophenones
          • Direct Parent: Benzophenones

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: 304.29 ALogp: 3.1
HBD: 3 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 96.2 Aromatic Rings: 2
Heavy Atoms: 22 QED Weighted: 0.751

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.184 MDCK Permeability: 0.00000937
Pgp-inhibitor: 0.005 Pgp-substrate: 0.031
Human Intestinal Absorption (HIA): 0.03 20% Bioavailability (F20%): 0.406
30% Bioavailability (F30%): 0.793

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.028 Plasma Protein Binding (PPB): 99.08%
Volume Distribution (VD): 0.582 Fu: 2.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.959 CYP1A2-substrate: 0.932
CYP2C19-inhibitor: 0.248 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.486 CYP2C9-substrate: 0.906
CYP2D6-inhibitor: 0.494 CYP2D6-substrate: 0.863
CYP3A4-inhibitor: 0.748 CYP3A4-substrate: 0.196

ADMET: Excretion

Clearance (CL): 13.327 Half-life (T1/2): 0.685

ADMET: Toxicity

hERG Blockers: 0.049 Human Hepatotoxicity (H-HT): 0.045
Drug-inuced Liver Injury (DILI): 0.946 AMES Toxicity: 0.618
Rat Oral Acute Toxicity: 0.192 Maximum Recommended Daily Dose: 0.91
Skin Sensitization: 0.636 Carcinogencity: 0.05
Eye Corrosion: 0.007 Eye Irritation: 0.971
Respiratory Toxicity: 0.403
*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.