8-Hydroxy-5,6,7,3',4',5'-hexamethoxyflavone

Details

• Internal ID: 17cd37e9-183d-4947-a40c-91d76c8e3b2f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 8-hydroxy-5,6,7-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)O
• InChI: InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-18(30-12)16(23)20(28-5)21(29-6)19(15)27-4/h7-9,23H,1-6H3
• InChI Key: OQDRNXWYFPDFEO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₉
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.12638228 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.70

Synonyms

• LMPK12111492

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	96.52%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.00%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.85%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.11%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.93%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.87%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.06%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.30%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.83%	93.99%
CHEMBL3194	P02766	Transthyretin	82.11%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.33%	99.15%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	80.66%	98.11%

Plants that contains it

• Ageratum conyzoides

Cross-Links

• PubChem: 15224755
• LOTUS: LTS0059149
• wikiData: Q105196734