Methyloropheate

Details

• Internal ID: 1b6e029c-4e50-4595-b110-08a50122a4b2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl octadec-17-en-9,11,13-triynoate
• SMILES (Canonical): COC(=O)CCCCCCCC#CC#CC#CCCC=C
• SMILES (Isomeric): COC(=O)CCCCCCCC#CC#CC#CCCC=C
• InChI: InChI=1S/C19H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3H,1,4-5,12-18H2,2H3
• InChI Key: PKNRJGAFIWZODZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₂
• Molecular Weight: 284.40 g/mol
• Exact Mass: 284.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.50

Synonyms

• CHEMBL1080661

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	96.49%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.65%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.77%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.54%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.20%	95.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.52%	89.34%
CHEMBL2581	P07339	Cathepsin D	84.28%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.25%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.67%	91.19%

Plants that contains it

• Mitrephora glabra

Cross-Links

• PubChem: 44606074
• LOTUS: LTS0264451
• wikiData: Q105210519