SCS-C001291
3,4-diphenylfuran-2(5H)-one
Pathway: Shikimates and Phenylpropanoids
Superclass: Terphenyls
Class: p-Terphenyls
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus flavipes AIL8
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus flavipes
Daya Bay
DOI:
10.1016/j.fitote.2014.03.021
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.3 Da
Threshold ≤ 500
ALogP
3.15
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H12O2
Molecular Weight:
236.2600 Da
SMILES:
O=C1OCC(c2ccccc2)=C1c1ccccc1
InChIKey:
CPBAHTZRJQATEJ-UHFFFAOYSA-N
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
Calculated Properties
ALogP:
3.154 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0625 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001291
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Terphenyls
NPClassifier Class:
p-Terphenyls
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.