2-Propenal, 3-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-, (2E)-

Details

• Internal ID: 7e23f1d8-1c16-417b-bbee-8db9d819b5e6
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal
• SMILES (Canonical): CC1=C(OC(=O)C=C1OC)C=CC=O
• SMILES (Isomeric): CC1=C(OC(=O)C=C1OC)/C=C/C=O
• InChI: InChI=1S/C10H10O4/c1-7-8(4-3-5-11)14-10(12)6-9(7)13-2/h3-6H,1-2H3/b4-3+
• InChI Key: AIRRMJKMFDZHMS-ONEGZZNKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.30

Synonyms

• NSC621097
• 2-Propenal, 3-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-, (2E)-
• 79498-33-2
• CHEMBL2003397
• (E)-3-(4-methoxy-3-methyl-6-oxopyran-2-yl)prop-2-enal
• CHEBI:203449
• NSC-621097

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.77%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.62%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.68%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.64%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.82%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.24%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	82.63%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.37%	94.45%
CHEMBL4208	P20618	Proteasome component C5	81.86%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.29%	89.00%
CHEMBL2581	P07339	Cathepsin D	80.22%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5387141
• LOTUS: LTS0134487
• wikiData: Q77377797