(10E)-9-oxooctadeca-10,12-dienoic acid

Details

• Internal ID: 999eb343-d0ff-4d0a-a657-7232dd8a28e4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: (10E)-9-oxooctadeca-10,12-dienoic acid
• SMILES (Canonical): CCCCCC=CC=CC(=O)CCCCCCCC(=O)O
• SMILES (Isomeric): CCCCCC=C/C=C/C(=O)CCCCCCCC(=O)O
• InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6?,14-11+
• InChI Key: LUZSWWYKKLTDHU-KPWHUNMNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.20

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
CHEMBL230	P35354	Cyclooxygenase-2	99.19%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.67%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.86%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	92.31%	90.17%
CHEMBL1781	P11387	DNA topoisomerase I	91.03%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.30%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.12%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.57%	91.11%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.96%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.60%	97.29%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	81.31%	92.26%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.17%	89.34%

Plants that contains it

• Capsicum annuum
• Glycine max

Cross-Links

• PubChem: 132892553
• LOTUS: LTS0008577
• wikiData: Q105157731