SCS-C001183
streptopentanoic acid
Pathway: Fatty acids
Superclass: Fatty esters
Class: Wax monoesters
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. MDW-06
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
Beibu Gulf
DOI:
10.19540/j.cnki.cjcmm.20190222.010
· China J. Chin. Mater. Med
Drug-likeness (Lipinski Ro5)
Molecular Weight
186.2 Da
Threshold ≤ 500
ALogP
1.22
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H14O4
Molecular Weight:
186.2070 Da
SMILES:
C/C=C(\C[C@H](C)C(=O)O)C(=O)OC
InChIKey:
LKVFHXGKNJOTIV-PDKRUMACSA-N
InChI:
InChI=1S/C9H14O4/c1-4-7(9(12)13-3)5-6(2)8(10)11/h4,6H,5H2,1-3H3,(H,10,11)/b7-4+/t6-/m0/s1
Calculated Properties
ALogP:
1.216 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5556 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001183
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty esters
NPClassifier Class:
Wax monoesters
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 |
|---|---|---|---|---|
| Antioxidant | inhibition_percent | DPPH free radical | 36.4 % | 10.19540/j.cnki.cjcmm.20190222.010 China J. Chin. Mater. Med |