5,8-Dihydroxy-3,6,7-trimethoxyflavone

Details

• Internal ID: a61bca4a-8a76-4c04-a93b-59be0510843f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 5,8-dihydroxy-3,6,7-trimethoxy-2-phenylchromen-4-one
• SMILES (Canonical): COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC=CC=C3)OC)O)OC
• SMILES (Isomeric): COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC=CC=C3)OC)O)OC
• InChI: InChI=1S/C18H16O7/c1-22-16-11(19)10-12(20)17(23-2)18(24-3)13(21)15(10)25-14(16)9-7-5-4-6-8-9/h4-8,20-21H,1-3H3
• InChI Key: UJPCZWVHMQYZNR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₇
• Molecular Weight: 344.30 g/mol
• Exact Mass: 344.08960285 g/mol
• Topological Polar Surface Area (TPSA): 94.40 Ų
• XlogP: 3.10

Synonyms

• LMPK12113293

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	98.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.47%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.67%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.29%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.93%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.89%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.73%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.03%	89.00%
CHEMBL3959	P16083	Quinone reductase 2	83.87%	89.49%

Plants that contains it

• Pseudognaphalium gaudichaudianum

Cross-Links

• PubChem: 15290567
• LOTUS: LTS0155447
• wikiData: Q105274081