3-hydroxy-2,4-dimethoxy-2-(2-phenylethenyl)-3H-pyran-6-one

Details

• Internal ID: 634b02f9-633f-46fd-a85c-624dcdcce907
• Taxonomy: Phenylpropanoids and polyketides > Kavalactones
• IUPAC Name: 3-hydroxy-2,4-dimethoxy-2-(2-phenylethenyl)-3H-pyran-6-one
• SMILES (Canonical): COC1=CC(=O)OC(C1O)(C=CC2=CC=CC=C2)OC
• SMILES (Isomeric): COC1=CC(=O)OC(C1O)(C=CC2=CC=CC=C2)OC
• InChI: InChI=1S/C15H16O5/c1-18-12-10-13(16)20-15(19-2,14(12)17)9-8-11-6-4-3-5-7-11/h3-10,14,17H,1-2H3
• InChI Key: MHYAXKUAGKFFHV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.20

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	96.81%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.32%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.00%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.97%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.42%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.44%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.39%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	85.62%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.63%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.57%	98.95%

Plants that contains it

• Piper sanctum

Cross-Links

• PubChem: 163058094
• LOTUS: LTS0090092
• wikiData: Q105164402