SCS-C006018
methyl linoleate
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Unsaturated 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
Janibacter sp.
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Micrococcales
Family
Intrasporangiaceae
Genus
Janibacter
Species
Janibacter sp.
Zhongsha Islands
· 3448 m
· 13°08′40″ N, 114°38′21″ E
DOI:
10.3390/molecules28052133
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
268.4 Da
Threshold ≤ 500
ALogP
5.72
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C17H32O2
Molecular Weight:
268.4410 Da
SMILES:
CCCCCCC/C=C\CCCCCCCC(=O)O
InChIKey:
QSBYPNXLFMSGKH-HJWRWDBZSA-N
InChI:
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8-
Calculated Properties
ALogP:
5.718 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
14
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.8235 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006018
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Unsaturated 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 |
|---|---|---|---|---|
| Antibacterial | inhibition | Bacillus subtilis, Bacillus thuringiensis, Staphylococcus aureus and Escherichia coli | All isolated compounds were tested for antibacterial activity against three Gram-positive and one Gram-negative bacteria (Bacillus subtilis, Bacillus thuringiensis, Staphylococcus aureus and Escherichia coli), resulting in that none of which exhibited obvious antibacterial activity. | 10.3390/molecules28052133 Molecules |
| Enzyme inhibition | activation | α-glucosidase | the fatty acids, especially compound 12, seemed to significantly increase the conversion of PNPG to PNP catalyzed by α-glucosidase in comparison with the negative control. | 10.3390/molecules28052133 Molecules |