NPs Basic Information

Name
4-Methoxyfurano[2'',3'':6,7]aurone
Molecular Formula C18H12O4
IUPAC Name*
2-benzylidene-4-methoxyfuro[2,3-g][1]benzofuran-3-one
SMILES
COC1=C2C(=C3C=COC3=C1)OC(=CC4=CC=CC=C4)C2=O
InChI
InChI=1S/C18H12O4/c1-20-14-10-13-12(7-8-21-13)18-16(14)17(19)15(22-18)9-11-5-3-2-4-6-11/h2-10H,1H3
InChIKey
BOHPRJVZPGQJKI-UHFFFAOYSA-N
Synonyms
4-Methoxyfurano[2'',3'':6,7]aurone; LMPK12130025
CAS NA
PubChem CID 42607757
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Aurone flavonoids
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Aurone flavonoids

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: 292.3 ALogp: 4.0
HBD: 0 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 48.7 Aromatic Rings: 4
Heavy Atoms: 22 QED Weighted: 0.644

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.015 MDCK Permeability: 0.00001930
Pgp-inhibitor: 0.946 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.791
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.059 Plasma Protein Binding (PPB): 98.92%
Volume Distribution (VD): 0.529 Fu: 1.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.979 CYP1A2-substrate: 0.673
CYP2C19-inhibitor: 0.944 CYP2C19-substrate: 0.113
CYP2C9-inhibitor: 0.883 CYP2C9-substrate: 0.808
CYP2D6-inhibitor: 0.359 CYP2D6-substrate: 0.623
CYP3A4-inhibitor: 0.686 CYP3A4-substrate: 0.238

ADMET: Excretion

Clearance (CL): 6.692 Half-life (T1/2): 0.183

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.16
Drug-inuced Liver Injury (DILI): 0.732 AMES Toxicity: 0.349
Rat Oral Acute Toxicity: 0.849 Maximum Recommended Daily Dose: 0.893
Skin Sensitization: 0.41 Carcinogencity: 0.783
Eye Corrosion: 0.003 Eye Irritation: 0.8
Respiratory Toxicity: 0.9
*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
ENC002585 0.662 D0R2OA 0.363
ENC000078 0.392 D0B8MZ 0.343
ENC001442 0.378 D08CCE 0.333
ENC005445 0.375 D0L1WV 0.329
ENC001557 0.374 D09VXM 0.310
ENC003616 0.371 D08SKH 0.310
ENC005446 0.360 D0QV5T 0.305
ENC003390 0.360 D0G9YH 0.297
ENC003482 0.360 D09WKB 0.297
ENC001109 0.352 D0J6WW 0.295
*Note: the compound similarity was calculated by RDKIT.