Octadec-7-en-5-ynoic acid

Details

• Internal ID: 5dae42da-5231-4425-8779-477dfcca1244
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: octadec-7-en-5-ynoic acid
• SMILES (Canonical): CCCCCCCCCCC=CC#CCCCC(=O)O
• SMILES (Isomeric): CCCCCCCCCCC=CC#CCCCC(=O)O
• InChI: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h11-12H,2-10,15-17H2,1H3,(H,19,20)
• InChI Key: DSZQZURPKJVVGY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₂
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.83%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.10%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.39%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	93.70%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.47%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	92.35%	97.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.55%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.53%	91.11%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.43%	92.26%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.16%	93.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.96%	91.81%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.39%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.70%	97.29%

Plants that contains it

• Capparis zeylanica

Cross-Links

• PubChem: 85992168
• LOTUS: LTS0084268
• wikiData: Q104988147