4',7-Di-O-methylcatechin

Details

• Internal ID: de498146-cb96-42f2-83e0-5c96d3bc137d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins
• IUPAC Name: 2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene-3,5-diol
• SMILES (Canonical): COC1=C(C=C(C=C1)C2C(CC3=C(C=C(C=C3O2)OC)O)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)C2C(CC3=C(C=C(C=C3O2)OC)O)O)O
• InChI: InChI=1S/C17H18O6/c1-21-10-6-12(18)11-8-14(20)17(23-16(11)7-10)9-3-4-15(22-2)13(19)5-9/h3-7,14,17-20H,8H2,1-2H3
• InChI Key: MWTVZZZJXLZCEN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: 1.00

Synonyms

• SCHEMBL1975181
• CHEBI:168455
• 3,3',5-Trihydroxy-4',7-dimethoxyflavan
• 2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromene-3,5-diol

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.44%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.95%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.65%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.15%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.17%	98.75%
CHEMBL3438	Q05513	Protein kinase C zeta	88.57%	88.48%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.28%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.72%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.56%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.65%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.70%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.45%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.60%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.27%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.27%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.13%	95.78%
CHEMBL2581	P07339	Cathepsin D	80.94%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	80.93%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 67233966
• LOTUS: LTS0233241
• wikiData: Q105173804