8,11-Octadecadienoic acid

Details

• Internal ID: 2859ff74-4060-4bb0-aaa4-78165d386221
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: (8E,11E)-octadeca-8,11-dienoic acid
• SMILES (Canonical): CCCCCCC=CCC=CCCCCCCC(=O)O
• SMILES (Isomeric): CCCCCC/C=C/C/C=C/CCCCCCC(=O)O
• InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8,10-11H,2-6,9,12-17H2,1H3,(H,19,20)/b8-7+,11-10+
• InChI Key: WBTBKRBXTLZUJG-ZDVGBALWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₂
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.80

Synonyms

• C18:2n-7,10
• (8E,11E)-octadeca-8,11-dienoic acid
• 2197-52-6
• SCHEMBL891599
• LMFA01030336

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
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	158.5 nM	Potency	via Super-PRED
CHEMBL4422	O14842	Free fatty acid receptor 1	540 nM	EC50	via Super-PRED
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	316.23 nM	EC50	via Super-PRED
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	4.8 nM	Kd	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	177.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.02%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.79%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.05%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	94.84%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.03%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	92.92%	97.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.48%	90.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.44%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.54%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.76%	96.95%

Plants that contains it

• Descurainia sophia
• Lepidium apetalum
• Plantago asiatica
• Plantago depressa

Cross-Links

• PubChem: 5312487
• NPASS: NPC135194