methyl (3E,9Z,12Z)-octadeca-3,9,12-trienoate

Details

• Internal ID: 1bdb3e63-6755-43f7-b02a-73b861ac8b18
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: methyl (3E,9Z,12Z)-octadeca-3,9,12-trienoate
• InChI: InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,16-17H,3-6,9,12-15,18H2,1-2H3/b8-7-,11-10-,17-16+
• InChI Key: YIBMJQICEPWMPO-YPIVHUJKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₂
• Molecular Weight: 292.50 g/mol
• Exact Mass: 292.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.40

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
CHEMBL3060	Q9Y345	Glycine transporter 2	96.77%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.69%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.56%	94.33%
CHEMBL230	P35354	Cyclooxygenase-2	87.40%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.68%	92.08%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	84.53%	90.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.98%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.57%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.33%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	81.37%	97.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.51%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.32%	93.56%

Plants that contains it

• Arctium minus

Cross-Links

• PubChem: 131855636
• LOTUS: LTS0081034
• wikiData: Q105348721