[(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate

Details

• Internal ID: f45f4c33-81f5-45b7-94c5-f86391e6b95d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate
• SMILES (Canonical): CCC(=O)OCC(=CC(C=C)C(=C)C)C
• SMILES (Isomeric): CCC(=O)OC/C(=C/[C@H](C=C)C(=C)C)/C
• InChI: InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8+/t12-/m0/s1
• InChI Key: UYACSVLHQPEITQ-OBIHZWKSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.00

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	96.27%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.62%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.15%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.10%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.33%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.00%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.05%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.23%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.12%	96.38%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.52%	82.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.77%	91.11%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 101415510
• LOTUS: LTS0030623
• wikiData: Q105281240