SCS-C002652
5-(1-hydroxy-pent-4-enyl)-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
226.3 Da
Threshold ≤ 500
ALogP
2.07
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H18O4
Molecular Weight:
226.2720 Da
SMILES:
CCCCC(=O)c1ccc(C(O)C(C)O)o1
InChIKey:
OPYJFZAEBBEQJG-UHFFFAOYSA-N
InChI:
InChI=1S/C12H18O4/c1-3-4-5-9(14)10-6-7-11(16-10)12(15)8(2)13/h6-8,12-13,15H,3-5H2,1-2H3
Calculated Properties
ALogP:
2.067 lipophilicity
TPSA:
70.67 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.5833 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002652
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.