SCS-C006017
(Z)-heptadec-9-enoic acid
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Branched 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
256.4 Da
Threshold ≤ 500
ALogP
5.41
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C16H32O2
Molecular Weight:
256.4300 Da
SMILES:
CC(C)CCCCCCCCCCCCC(=O)O
InChIKey:
ZONJATNKKGGVSU-UHFFFAOYSA-N
InChI:
InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)
Calculated Properties
ALogP:
5.408 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
13
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.9375 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006017
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Branched 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 | 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 |