[2-[(2S)-2-acetyloxiran-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: b3907af0-2974-4035-8b2a-6d8cf60ce542
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [2-[(2S)-2-acetyloxiran-2-yl]-5-methylphenyl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1=C(C=CC(=C1)C)C2(CO2)C(=O)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC1=C(C=CC(=C1)C)[C@]2(CO2)C(=O)C
• InChI: InChI=1S/C16H18O4/c1-5-11(3)15(18)20-14-8-10(2)6-7-13(14)16(9-19-16)12(4)17/h5-8H,9H2,1-4H3/b11-5-/t16-/m0/s1
• InChI Key: LONAZUBXVNGNKH-XKGFZTIGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 2.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.45%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.97%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.70%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.66%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.87%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.36%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.37%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.41%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	80.96%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	80.39%	91.19%

Plants that contains it

• Hofmeisteria schaffneri

Cross-Links

• PubChem: 163187268
• LOTUS: LTS0133097
• wikiData: Q105154817