SCS-C006518
5-hydroxymethylfuran-3-carboxylic acid
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
Aspergillus flavus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus flavus
South China Sea
DOI:
10.3390/md20070432
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
142.1 Da
Threshold ≤ 500
ALogP
0.47
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C6H6O4
Molecular Weight:
142.1100 Da
SMILES:
O=C(O)c1coc(CO)c1
InChIKey:
ZEACFIAQNKKVPN-UHFFFAOYSA-N
InChI:
InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)
Calculated Properties
ALogP:
0.470 lipophilicity
TPSA:
70.67 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006518
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.