SCS-C005548
5-hydroxy-3-methoxy-5-methyl-4-butylfuran-2(5H)-one
Pathway: Polyketides | Shikimates and Phenylpropanoids
Glycoside
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
Setosphaeria sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Setosphaeria
Species
NA
South China Sea
DOI:
10.1021/acs.jnatprod.8b00345
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
200.2 Da
Threshold ≤ 500
ALogP
1.34
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:
C10H16O4
Molecular Weight:
200.2340 Da
SMILES:
CCCCC1=C(OC)C(=O)OC1(C)O
InChIKey:
IWSCEYNNZLAWIU-UHFFFAOYSA-N
InChI:
InChI=1S/C10H16O4/c1-4-5-6-7-8(13-3)9(11)14-10(7,2)12/h12H,4-6H2,1-3H3
Calculated Properties
ALogP:
1.342 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005548
NPClassifier Pathway:
Polyketides
Shikimates and Phenylpropanoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.