SCS-C001452
2-methyl-6-oxohept-2-enoic acid
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Oxo fatty acids
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
Streptomyces sp. SCSIO 66814
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
South China Sea
DOI:
10.3390/md22040181
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
156.2 Da
Threshold ≤ 500
ALogP
1.39
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H12O3
Molecular Weight:
156.1800 Da
SMILES:
CC(=O)CCC=C(C)C(=O)O
InChIKey:
AIPOIGNUARAYDP-UHFFFAOYSA-N
InChI:
InChI=1S/C8H12O3/c1-6(8(10)11)4-3-5-7(2)9/h4H,3,5H2,1-2H3,(H,10,11)
Calculated Properties
ALogP:
1.387 lipophilicity
TPSA:
54.37 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001452
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Oxo fatty acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Inactive / negative | — | — | inactive | 10.3390/md22040181 Marine Drugs |