[4-(3-Methyloxiran-2-yl)phenyl] 3-methylpentanoate

Details

• Internal ID: e2b82281-78c6-4fc1-8726-b4d97fa247bb
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [4-(3-methyloxiran-2-yl)phenyl] 3-methylpentanoate
• SMILES (Canonical): CCC(C)CC(=O)OC1=CC=C(C=C1)C2C(O2)C
• SMILES (Isomeric): CCC(C)CC(=O)OC1=CC=C(C=C1)C2C(O2)C
• InChI: InChI=1S/C15H20O3/c1-4-10(2)9-14(16)18-13-7-5-12(6-8-13)15-11(3)17-15/h5-8,10-11,15H,4,9H2,1-3H3
• InChI Key: FFUFLYAPXFJSBF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 3.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.26%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.94%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.23%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.84%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.31%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.99%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.16%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.96%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.01%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.83%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.93%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.34%	90.71%

Plants that contains it

• Anisopappus pinnatifida

Cross-Links

• PubChem: 14287120
• LOTUS: LTS0210421
• wikiData: Q104994676