[2-[2-(3-Methylbutanoyloxy)phenyl]oxiran-2-yl]methyl 3-methylbutanoate

Details

• Internal ID: 7d2c0c7c-d1d1-4bf1-b671-7679a6c12582
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [2-[2-(3-methylbutanoyloxy)phenyl]oxiran-2-yl]methyl 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCC1(CO1)C2=CC=CC=C2OC(=O)CC(C)C
• SMILES (Isomeric): CC(C)CC(=O)OCC1(CO1)C2=CC=CC=C2OC(=O)CC(C)C
• InChI: InChI=1S/C19H26O5/c1-13(2)9-17(20)22-11-19(12-23-19)15-7-5-6-8-16(15)24-18(21)10-14(3)4/h5-8,13-14H,9-12H2,1-4H3
• InChI Key: RGDJYUJULIUHAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₅
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.17802393 g/mol
• Topological Polar Surface Area (TPSA): 65.10 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	97.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.21%	82.69%
CHEMBL5028	O14672	ADAM10	84.51%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.13%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.18%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	81.66%	94.73%

Plants that contains it

• Callilepis salicifolia

Cross-Links

• PubChem: 162978814
• LOTUS: LTS0253579
• wikiData: Q105235782