Methyl octadeca-9,12,15-trien-6-ynoate

Details

• Internal ID: 022fdb85-fa75-4027-bfde-00339ea3266c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl octadeca-9,12,15-trien-6-ynoate
• SMILES (Canonical): CCC=CCC=CCC=CCC#CCCCCC(=O)OC
• SMILES (Isomeric): CCC=CCC=CCC=CCC#CCCCCC(=O)OC
• InChI: InChI=1S/C19H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,10-11H,3,6,9,12,15-18H2,1-2H3
• InChI Key: FEGFXBKBZCJHCW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.56%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.48%	99.17%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	92.56%	90.75%
CHEMBL2581	P07339	Cathepsin D	87.70%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.98%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.06%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.48%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	84.20%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.85%	91.11%

Plants that contains it

• Riccia fluitans

Cross-Links

• PubChem: 163015177
• LOTUS: LTS0085583
• wikiData: Q104993952