[(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate

Details

• Internal ID: 000cb49e-586c-4ed8-b944-7a283a007e16
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones
• IUPAC Name: [(3R)-3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl] acetate
• SMILES (Canonical): CC(=C)C(=O)C(C=C)C(C)(C)OC(=O)C
• SMILES (Isomeric): CC(=C)C(=O)[C@H](C=C)C(C)(C)OC(=O)C
• InChI: InChI=1S/C12H18O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10H,1-2H2,3-6H3/t10-/m0/s1
• InChI Key: VPMVJFOMTNSSGR-JTQLQIEISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.20

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	89.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.93%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.30%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.15%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.64%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.39%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.37%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.18%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.18%	93.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.85%	82.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.51%	97.25%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 162950046
• LOTUS: LTS0110645
• wikiData: Q105290877