Octadec-6-enoic acid

Details

• Internal ID: e4b58452-b157-4572-a668-cadac305d0a1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: octadec-6-enoic acid
• SMILES (Canonical): CCCCCCCCCCCC=CCCCCC(=O)O
• SMILES (Isomeric): CCCCCCCCCCCC=CCCCCC(=O)O
• InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)
• InChI Key: CNVZJPUDSLNTQU-UHFFFAOYSA-N
• Popularity: 32 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄O₂
• Molecular Weight: 282.50 g/mol
• Exact Mass: 282.255880323 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.30

Synonyms

• 6-Octadecenoic acid, (6Z)-
• DTXSID00862261
• AKOS028109020
• FT-0632468
• FT-0773295
• D91785
• Q27116669

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	600 nM	IC50	via Super-PRED
CHEMBL2219	P35236	Protein-tyrosine phosphatase LC-PTP	801 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.56%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.16%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	94.14%	89.63%
CHEMBL1781	P11387	DNA topoisomerase I	93.36%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.65%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.24%	96.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.84%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.86%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.06%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.12%	93.56%

Plants that contains it

• Carum carvi
• Myrrhis odorata

Cross-Links

• PubChem: 11634
• LOTUS: LTS0109168
• wikiData: Q27116669