Myricetin hexamethyl ether

Details

• Internal ID: e2fc6656-be36-446d-beae-5d15b3887ac0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 3,5,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC(=C(C(=C3)OC)OC)OC)OC
• SMILES (Isomeric): COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC(=C(C(=C3)OC)OC)OC)OC
• InChI: InChI=1S/C21H22O8/c1-23-12-9-13(24-2)17-14(10-12)29-19(21(28-6)18(17)22)11-7-15(25-3)20(27-5)16(8-11)26-4/h7-10H,1-6H3
• InChI Key: CMRBCUQYNLDSKE-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₈
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.13146766 g/mol
• Topological Polar Surface Area (TPSA): 81.70 Ų
• XlogP: 3.20

Synonyms

• Myricetin hexamethyl ether
• Hexamethylmyricetin
• Flavone, 3,3',4',5,5',7-hexamethoxy-
• 14813-27-5
• M5J17BI02D
• UNII-M5J17BI02D
• 3,5,7,3',4',5'-Hexamethoxyflavone
• 4H-1-Benzopyran-4-one, 3,5,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)-
• CHEMBL357089
• 3,5,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• 2-(3,4,5-Trimethoxyphenyl)-3,5,7-trimethoxy-4H-1-benzopyran-4-one
• 3,5,7-Trimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one
• Hexamethyl myricetin
• SCHEMBL20464068
• CMRBCUQYNLDSKE-UHFFFAOYSA-N
• BDBM50049405
• LMPK12112795
• 3,3',4',5,5',7-Hexamethoxyflavone
• 3,5,7-Trimethoxy-2-(3,4,5-trimethoxy-phenyl)-chromen-4-one
• 3,5,7-Trimethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one #

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	95.40%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.86%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.58%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.29%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.52%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.09%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.32%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	82.99%	94.73%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.94%	94.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.34%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	81.00%	93.31%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.80%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.74%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	80.34%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.01%	93.99%

Plants that contains it

• Ficus altissima
• Murraya paniculata

Cross-Links

• PubChem: 634113
• LOTUS: LTS0232725
• wikiData: Q104965068