methyl (2Z,8Z)-10-[(E)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate

Details

• Internal ID: 29a0f302-f668-4b65-84b0-bf35cad3d761
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: methyl (2Z,8Z)-10-[(E)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate
• SMILES (Canonical): CC=C(C)C(=O)OCC=CC#CC#CC=CC(=O)OC
• SMILES (Isomeric): C/C=C(\C)/C(=O)OC/C=C\C#CC#C/C=C\C(=O)OC
• InChI: InChI=1S/C16H16O4/c1-4-14(2)16(18)20-13-11-9-7-5-6-8-10-12-15(17)19-3/h4,9-12H,13H2,1-3H3/b11-9-,12-10-,14-4+
• InChI Key: BYGJMPLSVFUVSR-RXEUAHTNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₄
• Molecular Weight: 272.29 g/mol
• Exact Mass: 272.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.90

Synonyms

• Methyl 10-(2-methylbut-2-enoyloxy)(2Z,8Z)deca-2,8-dien-4,6-diynoate

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	94.90%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.79%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.05%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.72%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.60%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.96%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.53%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.70%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	81.57%	90.17%

Plants that contains it

• Baccharis paniculata
• Bellis perennis
• Solidago canadensis
• Solidago chilensis

Cross-Links

• PubChem: 6475132
• LOTUS: LTS0225654
• wikiData: Q104949234