Natural Product: ENC002093

NPs Basic Information

Download MOL File
Name
asperpyrone C
Molecular Formula C32H26O10
IUPAC Name*
5-hydroxy-7-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxobenzo[h]chromen-6-yl)-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
SMILES
CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C(C5=C(C6=C4C=C(C=C6OC)OC)OC(=CC5=O)C)O)OC
InChI
InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)32-27(30(25)36)19(34)8-14(2)42-32/h7-12,35-36H,1-6H3
InChIKey
YVLPJBAIVAPEFU-UHFFFAOYSA-N
Synonyms
asperpyrone C; 491869-00-2; CHEMBL446958; CHEBI:133762; DTXSID801101372; (7R)-5-Hydroxy-7-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-4H-naphtho[1,2-b]pyran-6-yl)-6,8-dimethoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one; 5-hydroxy-7-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxo-4H-naphtho[1,2-b]pyran-6-yl)-6,8-dimethoxy-2-methyl-4H-naphtho[2,3-b]pyran-4-one; 5-hydroxy-7-(5-hydroxy-8,10-dimethoxy-2-methyl-4-oxobenzo[h]chromen-6-yl)-6,8-dimethoxy-2-methylbenzo[g]chromen-4-one
CAS 491869-00-2
PubChem CID 10995389
ChEMBL ID CHEMBL446958
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: Naphthopyranones
          • Direct Parent: Naphthopyranones

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: 570.5 ALogp: 6.3
HBD: 2 HBA: 10
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 130.0 Aromatic Rings: 6
Heavy Atoms: 42 QED Weighted: 0.187

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.079 MDCK Permeability: 0.00002390
Pgp-inhibitor: 0.97 Pgp-substrate: 0.095
Human Intestinal Absorption (HIA): 0.359 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.329

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 64.57%
Volume Distribution (VD): 0.449 Fu: 48.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.177 CYP1A2-substrate: 0.989
CYP2C19-inhibitor: 0.455 CYP2C19-substrate: 0.597
CYP2C9-inhibitor: 0.757 CYP2C9-substrate: 0.937
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.909
CYP3A4-inhibitor: 0.087 CYP3A4-substrate: 0.254

ADMET: Excretion

Clearance (CL): 2.657 Half-life (T1/2): 0.122

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.128
Drug-inuced Liver Injury (DILI): 0.982 AMES Toxicity: 0.124
Rat Oral Acute Toxicity: 0.199 Maximum Recommended Daily Dose: 0.897
Skin Sensitization: 0.192 Carcinogencity: 0.018
Eye Corrosion: 0.003 Eye Irritation: 0.396
Respiratory Toxicity: 0.089
*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
ENC001501 0.933 D06GCK 0.381
ENC002002 0.841 D0G4KG 0.290
ENC000922 0.832 D02LZB 0.282
ENC003507 0.832 D09DHY 0.281
ENC003154 0.798 D0NJ3V 0.272
ENC000912 0.775 D0V8HJ 0.249
ENC003149 0.733 D0D4HN 0.248
ENC001411 0.709 D0Y6CE 0.245
ENC000984 0.708 D0Y7TS 0.240
ENC003048 0.671 D0V6OA 0.240
*Note: the compound similarity was calculated by RDKIT.