Natural Product: ENC001750

NPs Basic Information

Download MOL File
Name
Griseoxanthone C
Molecular Formula C15H12O5
IUPAC Name*
1,6-dihydroxy-3-methoxy-8-methylxanthen-9-one
SMILES
CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)OC)O)O
InChI
InChI=1S/C15H12O5/c1-7-3-8(16)4-11-13(7)15(18)14-10(17)5-9(19-2)6-12(14)20-11/h3-6,16-17H,1-2H3
InChIKey
UIKVQKMDLQHSKA-UHFFFAOYSA-N
Synonyms
Griseoxanthone C; 3569-83-3; 1,6-dihydroxy-3-methoxy-8-methylxanthen-9-one; 1,6-Dihydroxy-3-methoxy-8-methyl-9H-xanthen-9-one; MJH6MPF38T; 9H-Xanthen-9-one, 1,6-dihydroxy-3-methoxy-8-methyl-; Xanthen-9-one, 1,6-dihydroxy-3-methoxy-8-methyl-; UNII-MJH6MPF38T; CHEMBL4081067; CHEBI:181512; DTXSID001234012; ZINC14815320; 3,8-dihydroxy-6-methoxy-1-methylxanthone; 1,6-dihydroxy-3-methoxy-8-methyl-xanthen-9-one; 1,6-Dihydroxy-3-methoxy-8-methyl-9H-xanthen-9-one #; NCGC00380279-01!1,6-dihydroxy-3-methoxy-8-methylxanthen-9-one
CAS 3569-83-3
PubChem CID 5377910
ChEMBL ID CHEMBL4081067
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthones

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: 272.25 ALogp: 3.1
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.663

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.926 MDCK Permeability: 0.00000897
Pgp-inhibitor: 0.002 Pgp-substrate: 0.985
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.932

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.014 Plasma Protein Binding (PPB): 93.31%
Volume Distribution (VD): 0.844 Fu: 9.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.98 CYP1A2-substrate: 0.942
CYP2C19-inhibitor: 0.548 CYP2C19-substrate: 0.07
CYP2C9-inhibitor: 0.669 CYP2C9-substrate: 0.947
CYP2D6-inhibitor: 0.793 CYP2D6-substrate: 0.894
CYP3A4-inhibitor: 0.466 CYP3A4-substrate: 0.138

ADMET: Excretion

Clearance (CL): 5.11 Half-life (T1/2): 0.686

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.09
Drug-inuced Liver Injury (DILI): 0.907 AMES Toxicity: 0.483
Rat Oral Acute Toxicity: 0.073 Maximum Recommended Daily Dose: 0.912
Skin Sensitization: 0.841 Carcinogencity: 0.029
Eye Corrosion: 0.264 Eye Irritation: 0.98
Respiratory Toxicity: 0.417
*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
ENC002523 0.774 D0K8KX 0.420
ENC001574 0.754 D04AIT 0.413
ENC001653 0.746 D06GCK 0.363
ENC004846 0.746 D07MGA 0.333
ENC005191 0.746 D0FA2O 0.275
ENC005808 0.746 D0G4KG 0.271
ENC006013 0.738 D04UTT 0.267
ENC005647 0.672 D0AZ8C 0.254
ENC005648 0.672 D0G5UB 0.250
ENC005649 0.647 D0TC7C 0.238
*Note: the compound similarity was calculated by RDKIT.