Natural Product: ENC001050

NPs Basic Information

Download MOL File
Name
3,4-diphenyl-5H-furan-2-one
Molecular Formula C16H12O2
IUPAC Name*
3,4-diphenyl-2H-furan-5-one
SMILES
C1C(=C(C(=O)O1)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C16H12O2/c17-16-15(13-9-5-2-6-10-13)14(11-18-16)12-7-3-1-4-8-12/h1-10H,11H2
InChIKey
CPBAHTZRJQATEJ-UHFFFAOYSA-N
Synonyms
3,4-diphenyl-5H-furan-2-one; 5635-16-5; 3,4-Diphenylfuran-2(5H)-one; 3,4-diphenyl-2H-furan-5-one; 3,4-diphenyl-2,5-dihydrofuran-2-one; 3,4-diphenyl-2(5H)-furanone; CHEMBL1470821; NSC400730; Oprea1_147483; MLS001176843; SCHEMBL5071823; 2,3-diphenyl-2-buten-4-olide; DTXSID20322231; 3,4-diphenyl-2-(5H)-furanone; HMS2924F08; 3,4-diphenyl-2-(5H )-furanone; ZINC1593509; BDBM50033276; AKOS000117101; NSC-400730; SMR000591842; CS-0220371; EN300-06503; Z56943516
CAS 5635-16-5
PubChem CID 344049
ChEMBL ID CHEMBL1470821
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Stilbenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Stilbenes

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: 236.26 ALogp: 3.0
HBD: 0 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 3
Heavy Atoms: 18 QED Weighted: 0.738

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.615 MDCK Permeability: 0.00002470
Pgp-inhibitor: 0.002 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.598
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.167 Plasma Protein Binding (PPB): 99.70%
Volume Distribution (VD): 0.659 Fu: 1.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.981 CYP1A2-substrate: 0.111
CYP2C19-inhibitor: 0.521 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.387 CYP2C9-substrate: 0.783
CYP2D6-inhibitor: 0.082 CYP2D6-substrate: 0.473
CYP3A4-inhibitor: 0.105 CYP3A4-substrate: 0.163

ADMET: Excretion

Clearance (CL): 9.112 Half-life (T1/2): 0.341

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.076
Drug-inuced Liver Injury (DILI): 0.963 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.36 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.083 Carcinogencity: 0.095
Eye Corrosion: 0.003 Eye Irritation: 0.214
Respiratory Toxicity: 0.16
*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
ENC003032 0.521 D05VLS 0.620
ENC004517 0.494 D0M9DC 0.500
ENC004519 0.494 D0E4DW 0.421
ENC004518 0.494 D08FTG 0.417
ENC000321 0.482 D0B1FE 0.408
ENC003342 0.458 D0G1VX 0.408
ENC000732 0.449 D09VXM 0.395
ENC000093 0.446 D04DXN 0.382
ENC001109 0.440 D0QV5T 0.378
ENC003697 0.427 D0Y7EM 0.375
*Note: the compound similarity was calculated by RDKIT.