SCS-C002608
5-(1-hydroxy-pentyl)-furan-2-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
Coriolopsis sp.
(NA)
Kingdom
Fungi
Phylum
Basidiomycota
Class
Agaricomycetes
Order
Polyporales
Family
Polyporaceae
Genus
Coriolopsis
Species
NA
Dongzhaigang
DOI:
10.3390/molecules22020261
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
198.2 Da
Threshold ≤ 500
ALogP
1.68
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:
C10H14O4
Molecular Weight:
198.2180 Da
SMILES:
CCC(O)CCc1ccc(C(=O)O)o1
InChIKey:
AOHGHEJKVCPNMS-UHFFFAOYSA-N
InChI:
InChI=1S/C10H14O4/c1-2-7(11)3-4-8-5-6-9(14-8)10(12)13/h5-7,11H,2-4H2,1H3,(H,12,13)
Calculated Properties
ALogP:
1.681 lipophilicity
TPSA:
70.67 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002608
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.