Natural Product: ENC002461

NPs Basic Information

Download MOL File
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

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002470 0.690 D07MGA 0.364
ENC000936 0.662 D06GCK 0.333
ENC002375 0.618 D04AIT 0.300
ENC005979 0.615 D0B0AX 0.287
ENC004806 0.615 D0K8KX 0.280
ENC002683 0.597 D0C6DT 0.273
ENC006012 0.597 D01XNB 0.273
ENC005938 0.577 D0W7JZ 0.271
ENC006073 0.573 D02XJY 0.271
ENC005978 0.556 D09GYT 0.269
*Note: the compound similarity was calculated by RDKIT.