SCS-C002250
5,5'-oxy-dimethylene-bis(2-furaldehyde)
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Furans
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
Phomopsis sp.
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
NA
Zhuhai
CNKI: Chemical Research and Application,2011,Vol.23,No.12.
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.0 Da
Threshold ≤ 500
ALogP
2.21
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H10O5
Molecular Weight:
234.0000 Da
SMILES:
O=Cc1ccc(COCc2ccc(C=O)o2)o1
InChIKey:
TZTWOBUHCLWLNK-UHFFFAOYSA-N
InChI:
InChI=1S/C12H10O5/c13-5-9-1-3-11(16-9)7-15-8-12-4-2-10(6-14)17-12/h1-6H,7-8H2
Calculated Properties
ALogP:
2.214 lipophilicity
TPSA:
69.65 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002250
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Furans
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.