5-(3-Ethyloxiran-2-yl)-4-methoxy-6-methylpyran-2-one

Details

• Internal ID: ec498725-b9f6-40b3-9c7b-7668b12ae894
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5-(3-ethyloxiran-2-yl)-4-methoxy-6-methylpyran-2-one
• SMILES (Canonical): CCC1C(O1)C2=C(OC(=O)C=C2OC)C
• SMILES (Isomeric): CCC1C(O1)C2=C(OC(=O)C=C2OC)C
• InChI: InChI=1S/C11H14O4/c1-4-7-11(15-7)10-6(2)14-9(12)5-8(10)13-3/h5,7,11H,4H2,1-3H3
• InChI Key: IYJDUUVTPFVIKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 0.80

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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.26%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.74%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.39%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.23%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.50%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.39%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.03%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.71%	92.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.87%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.29%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.19%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162976125
• LOTUS: LTS0094012
• wikiData: Q104169257