[(2E,4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate

Details

• Internal ID: 1cb4b0c8-2b02-4780-9178-d1c9196e095b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(2E,4R)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] acetate
• SMILES (Canonical): CC(=C)C(C=C)C=C(C)COC(=O)C
• SMILES (Isomeric): CC(=C)[C@H](C=C)/C=C(\C)/COC(=O)C
• InChI: InChI=1S/C12H18O2/c1-6-12(9(2)3)7-10(4)8-14-11(5)13/h6-7,12H,1-2,8H2,3-5H3/b10-7+/t12-/m1/s1
• InChI Key: MYZPBDIATBBLPX-OFFHKIPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50

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	95.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.68%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.10%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.08%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.94%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.83%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.25%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.18%	94.73%

Plants that contains it

• Artemisia tridentata
• Glebionis coronaria
• Tanacetum vulgare

Cross-Links

• PubChem: 162943767
• LOTUS: LTS0214838
• wikiData: Q105175320