SCS-C002462
methyl (9Z,12Z)-octadeca-9,12-dienoate
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
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
Muricella sibogae
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Muricella
Species
Muricella sibogae
Weizhou Island
· -15~-30m
Chinese Journal of Marine Drugs, 2016, 35(1), 65-68.
Drug-likeness (Lipinski Ro5)
Molecular Weight
294.5 Da
Threshold ≤ 500
ALogP
5.97
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C19H34O2
Molecular Weight:
294.5000 Da
SMILES:
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC
InChIKey:
WTTJVINHCBCLGX-NQLNTKRDSA-N
InChI:
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
Calculated Properties
ALogP:
5.973 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
14
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.7368 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002462
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 |
|---|---|---|---|---|
| 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 | inhibition | α-glucosidase | all compounds were evaluated for α-glucosidase inhibitory activity, and all of which did not show inhibitory effects at the concentration of 166.7 μg/mL (Table S13). | 10.3390/molecules28052133 Molecules |