SCS-C006041
5-hydroxymethyl-2-furancarboxylic acid methyl ester
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
Myrothecium sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Stachybotryaceae
Genus
Myrothecium
Species
Myrothecium sp.
South China Sea
· 2130 m
DOI:
10.3390/md18120597
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
156.1 Da
Threshold ≤ 500
ALogP
0.56
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C7H8O4
Molecular Weight:
156.1370 Da
SMILES:
COC(=O)c1ccc(CO)o1
InChIKey:
GCVVHNKBMLQFCY-UHFFFAOYSA-N
InChI:
InChI=1S/C7H8O4/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3,8H,4H2,1H3
Calculated Properties
ALogP:
0.558 lipophilicity
TPSA:
59.67 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006041
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.