Epicatechin 5,3'-dimethyl ether

Details

• Internal ID: 39b7623e-fcea-4328-8767-def9f657a88d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins
• IUPAC Name: (2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromene-3,7-diol
• SMILES (Canonical): COC1=CC(=CC2=C1CC(C(O2)C3=CC(=C(C=C3)O)OC)O)O
• SMILES (Isomeric): COC1=CC(=CC2=C1C[C@H]([C@H](O2)C3=CC(=C(C=C3)O)OC)O)O
• InChI: InChI=1S/C17H18O6/c1-21-14-6-10(18)7-15-11(14)8-13(20)17(23-15)9-3-4-12(19)16(5-9)22-2/h3-7,13,17-20H,8H2,1-2H3/t13-,17-/m1/s1
• InChI Key: BVMRDMUAFYCABS-CXAGYDPISA-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

• SCHEMBL862110
• LMPK12020139

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	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	95.19%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.06%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL2535	P11166	Glucose transporter	89.50%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.44%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.35%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.18%	99.15%
CHEMBL3438	Q05513	Protein kinase C zeta	87.05%	88.48%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.80%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.79%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.83%	92.94%
CHEMBL4208	P20618	Proteasome component C5	82.91%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.81%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.59%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.26%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.25%	97.14%

Plants that contains it

• Lindera umbellata

Cross-Links

• PubChem: 21626709
• LOTUS: LTS0133031
• wikiData: Q76512026