4-Methoxy-3,5-dimethyl-6-(4-methylhexa-2,4-dien-2-yl)pyran-2-one

Details

• Internal ID: 79304f28-26d4-439c-b8df-f77185a81bbc
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-3,5-dimethyl-6-(4-methylhexa-2,4-dien-2-yl)pyran-2-one
• SMILES (Canonical): CC=C(C)C=C(C)C1=C(C(=C(C(=O)O1)C)OC)C
• SMILES (Isomeric): CC=C(C)C=C(C)C1=C(C(=C(C(=O)O1)C)OC)C
• InChI: InChI=1S/C15H20O3/c1-7-9(2)8-10(3)13-11(4)14(17-6)12(5)15(16)18-13/h7-8H,1-6H3
• InChI Key: IFHBFWLMLSPISM-UHFFFAOYSA-N
• Popularity: 1 reference 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): 35.50 Ų
• XlogP: 3.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.85%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.54%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	84.41%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.41%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.55%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.19%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72819849
• LOTUS: LTS0069324
• wikiData: Q105112152