12-Oxooctadec-9-enoic acid

Details

• Internal ID: 5348513f-6f69-4e9f-b29e-80faf3df5d9a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: 12-oxooctadec-9-enoic acid
• InChI: InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12H,2-8,10-11,13-16H2,1H3,(H,20,21)
• InChI Key: QHEOVCWNVASAFS-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₃
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.23514488 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.30

Synonyms

• NCIOpen2_002583
• SCHEMBL8836987

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
CHEMBL3060	Q9Y345	Glycine transporter 2	97.97%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	97.24%	89.63%
CHEMBL2581	P07339	Cathepsin D	95.34%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.31%	92.08%
CHEMBL1781	P11387	DNA topoisomerase I	93.55%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.16%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.67%	90.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.86%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.18%	96.95%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	85.55%	92.26%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.41%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.14%	93.56%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	83.06%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.14%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.07%	93.00%

Plants that contains it

• Galeopsis bifida

Cross-Links

• PubChem: 94899
• LOTUS: LTS0182602
• wikiData: Q105220873