Heptamethoxyflavone

Details

• Internal ID: cbdab655-adc4-413e-b031-386762926ead
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 2-(2,3-dimethoxyphenyl)-3,5,6,7,8-pentamethoxychromen-4-one
• SMILES (Canonical): COC1=CC=CC(=C1OC)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC
• SMILES (Isomeric): COC1=CC=CC(=C1OC)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC
• InChI: InChI=1S/C22H24O9/c1-24-12-10-8-9-11(15(12)25-2)16-19(27-4)14(23)13-17(26-3)20(28-5)22(30-7)21(29-6)18(13)31-16/h8-10H,1-7H3
• InChI Key: DGPHAUBUAGDZCS-UHFFFAOYSA-N
• Popularity: 70 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₉
• Molecular Weight: 432.40 g/mol
• Exact Mass: 432.14203234 g/mol
• Topological Polar Surface Area (TPSA): 90.90 Ų
• XlogP: 3.20

Synonyms

• SCHEMBL775094

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.47%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.22%	86.33%
CHEMBL2535	P11166	Glucose transporter	91.57%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.18%	94.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.74%	94.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.15%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.27%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.10%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.48%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.91%	96.67%
CHEMBL1255126	O15151	Protein Mdm4	81.04%	90.20%

Plants that contains it

• Citrus × aurantium

Cross-Links

• PubChem: 44229628
• LOTUS: LTS0165147
• wikiData: Q104978979