5,7,4'-Tri-O-methylcatechin

Details

• Internal ID: c90b3f43-ef3a-4449-9d5b-31568039ae22
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins
• IUPAC Name: 2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
• SMILES (Canonical): COC1=C(C=C(C=C1)C2C(CC3=C(O2)C=C(C=C3OC)OC)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)C2C(CC3=C(O2)C=C(C=C3OC)OC)O)O
• InChI: InChI=1S/C18H20O6/c1-21-11-7-16(23-3)12-9-14(20)18(24-17(12)8-11)10-4-5-15(22-2)13(19)6-10/h4-8,14,18-20H,9H2,1-3H3
• InChI Key: WCBCDLSKTYUDDL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 1.30

Synonyms

• 105330-59-4
• 2-(3-hydroxy-4-methoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
• 3,3'-Dihydroxy-4',5,7-trimethoxyflavan
• 2-(3-Hydroxy-4-methoxyphenyl)-5,7-dimethoxychroman-3-ol
• starbld0005268
• SCHEMBL1973504
• 4',5,7-Tri-O-methylcatechin
• CHEBI:175243

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	97.31%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.69%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.07%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	91.34%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.62%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.40%	99.15%
CHEMBL2535	P11166	Glucose transporter	88.05%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.92%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.73%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.59%	86.33%
CHEMBL3438	Q05513	Protein kinase C zeta	85.91%	88.48%
CHEMBL4208	P20618	Proteasome component C5	84.67%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.34%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.55%	82.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.63%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.26%	94.45%

Plants that contains it

• Byrsonima microphylla

Cross-Links

• PubChem: 67233312
• LOTUS: LTS0069323
• wikiData: Q105301281