[2-[(2R)-2-(acetyloxymethyl)oxiran-2-yl]-5-(2-methylpropanoyloxymethyl)phenyl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 0f1ab587-f431-4229-934a-d9f481bd8cbb
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [2-[(2R)-2-(acetyloxymethyl)oxiran-2-yl]-5-(2-methylpropanoyloxymethyl)phenyl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1=C(C=CC(=C1)COC(=O)C(C)C)C2(CO2)COC(=O)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC1=C(C=CC(=C1)COC(=O)C(C)C)[C@@]2(CO2)COC(=O)C
• InChI: InChI=1S/C21H26O7/c1-6-14(4)20(24)28-18-9-16(10-25-19(23)13(2)3)7-8-17(18)21(12-27-21)11-26-15(5)22/h6-9,13H,10-12H2,1-5H3/b14-6-/t21-/m0/s1
• InChI Key: YRRJFKMEPWJMEN-XLPSYMGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₇
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.16785316 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: 2.80

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	98.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.90%	94.45%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	92.64%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.33%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.30%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.21%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.12%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.00%	92.62%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	85.97%	91.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.87%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.77%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.61%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.04%	97.25%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.40%	85.31%
CHEMBL3401	O75469	Pregnane X receptor	84.08%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	82.06%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.07%	90.71%

Plants that contains it

• Doronicum hungaricum

Cross-Links

• PubChem: 163188438
• LOTUS: LTS0180531
• wikiData: Q105353016