Etherolenic acid

Details

• Internal ID: 3022a3dd-c54d-4857-a8ca-3c6587a03170
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (9Z,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-dienoic acid
• SMILES (Canonical): CCC=CC=COC=CC=CCCCCCCCC(=O)O
• SMILES (Isomeric): CC/C=C\C=C\O/C=C/C=C\CCCCCCCC(=O)O
• InChI: InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20)/b4-3-,11-9-,16-13+,17-14+
• InChI Key: QWRJRLCIDLDGLM-GTTHPXIQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₃
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.40

Synonyms

• 12-(1'E,3'Z-Hexadienyloxy)-9Z,11E-dodecadienoic acid
• CHEBI:80443
• LMFA10000003
• Q27149491
• (9Z,11E)-12-[(1E,3Z)-hexa-1,3-dienoxy]dodeca-9,11-dienoic acid
• (9Z,11E,1'E,3'Z)-12-(1',3'-Hexadienyloxy)-9,11-dodecadienoic acid
• 12-[1' (E),3' (Z)-HEXADIENYLOXY]-9(Z), 11(E)-DODECADIENOIC ACID

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	97.06%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.95%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	86.99%	97.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.25%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	85.05%	90.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	84.60%	92.26%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.57%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.25%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.05%	100.00%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 23724709
• LOTUS: LTS0219721
• wikiData: Q27149491