11-Methoxyyangonin

Details

• Internal ID: c8f09ab5-2f0e-48a8-963a-9e4bab0b71b0
• Taxonomy: Phenylpropanoids and polyketides > Kavalactones
• IUPAC Name: 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxypyran-2-one
• SMILES (Canonical): COC1=C(C=C(C=C1)C=CC2=CC(=CC(=O)O2)OC)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC)OC
• InChI: InChI=1S/C16H16O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-10H,1-3H3/b6-4+
• InChI Key: GBJRDULCMRSYSL-GQCTYLIASA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₅
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.09977361 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 2.70

Synonyms

• Trimethylhispidin
• 2743-14-8
• 56070-89-4
• NSC212503
• 6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxypyran-2-one
• 6-(3,4-Dimethoxystyryl)-4-methoxy-2H-pyran-2-one
• (E)-6-(3,4-Dimethoxystyryl)-4-methoxy-2H-pyran-2-one
• Compound TCFN92660
• Hispidin, tri-O-methyl-
• HISPIDIN, TRIMETHYL-
• SCHEMBL9016238
• CHEMBL1946686
• CHEBI:157720
• GBJRDULCMRSYSL-GQCTYLIASA-N
• HY-N7207
• AKOS030537192
• AKOS040763798
• NSC-212503
• MS-24118
• PD166573
• CS-0105186
• F17681
• 6-[(E)-2-(3,4-dimethoxyphenyl)vinyl]-4-methoxy-pyran-2-one
• 6-[(E)-2-(3,4-Dimethoxyphenyl)vinyl]-4-methoxy-2H-pyran-2-one
• 2H-Pyran-2-one, 6-[(1E)-2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxy-
• 2H-Pyran-2-one, 6-[2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxy-, (E)-

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.60%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.87%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.95%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.35%	91.11%
CHEMBL3194	P02766	Transthyretin	85.45%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.21%	89.00%
CHEMBL4208	P20618	Proteasome component C5	84.16%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.90%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.50%	94.00%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.10%	92.38%
CHEMBL2535	P11166	Glucose transporter	82.09%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.99%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	80.83%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.10%	94.45%

Plants that contains it

• Aniba kappleri
• Aniba permollis
• Aniba riparia

Cross-Links

• PubChem: 5458436
• LOTUS: LTS0077228
• wikiData: Q105005893