5,6,7,8,3',4',5'-Heptamethoxyflavone

Details

• Internal ID: 4fab13a6-ca11-4f1a-84dc-a3cbc4361ebe
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids
• IUPAC Name: 5,6,7,8-tetramethoxy-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)OC
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC
• InChI: InChI=1S/C22H24O9/c1-24-14-8-11(9-15(25-2)17(14)26-3)13-10-12(23)16-18(27-4)20(28-5)22(30-7)21(29-6)19(16)31-13/h8-10H,1-7H3
• InChI Key: UAELIRBOLQZEAT-UHFFFAOYSA-N
• Popularity: 19 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: 3.00

Synonyms

• 5,6,7,8,3',4',5'-heptamethoxyflavone
• 5'-Methoxynobiletin
• 5,6,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
• NSC67580
• NSC-67580
• FE42EJY6FF
• CHEBI:79477
• 4H-1-Benzopyran-4-one, 5,6,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)-
• 5,6,7,8-Tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
• 2-(3,4,5-Trimethoxyphenyl)-5,6,7,8-tetramethoxy-4H-1-benzopyran-4-one
• 4H-1-Benzopyran-4-one,5,6,7,8-tetramethoxy-2-(3,4,5-trimethoxyphenyl)-
• 5,6,7,8-Tetramethoxy-2-(3,4,5-trimethoxyphenyl)-4H-1-benzopyran-4-one
• NSC 67580
• UNII-FE42EJY6FF
• HEPATAMETHOXYFLAVONE
• NCIMech_000172
• CHEMBL310982
• SCHEMBL6839166
• DTXSID10219909
• GARDENIN A MONOMETHYL ETHER
• CCG-35323
• LMPK12111494
• AKOS030553627
• NCI60_026742
• HY-134602
• CS-0145760
• Q27148553

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	94.88%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.72%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.08%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.88%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.19%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.15%	91.11%
CHEMBL2581	P07339	Cathepsin D	82.92%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.64%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.36%	99.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.27%	94.03%

Plants that contains it

• Ageratum conyzoides
• Ageratum corymbosum
• Blumea fistulosa

Cross-Links

• PubChem: 72815
• LOTUS: LTS0053830
• wikiData: Q27148553