Catechin 7-glucoside

Details

• Internal ID: d2e99d99-0320-493e-b802-b0e99e8d1125
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O
• SMILES (Isomeric): C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O
• InChI: InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2
• InChI Key: VLFIBROLAXKPQK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₁₁
• Molecular Weight: 452.40 g/mol
• Exact Mass: 452.13186158 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -1.40

Synonyms

• Catechin 7-O-beta-D-glucopyranoside
• Catechim 7-O-beta-D-xyloside
• CHEBI:191435
• 2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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	99.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.73%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.12%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.45%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.31%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	88.96%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.78%	98.95%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.02%	96.37%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.01%	95.89%
CHEMBL4208	P20618	Proteasome component C5	84.88%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.41%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.29%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.49%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.08%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.91%	95.56%

Plants that contains it

• Abies nephrolepis
• Betula papyrifera
• Borago officinalis
• Excoecaria agallocha
• Fagopyrum esculentum
• Pseudotsuga menziesii
• Vigna angularis

Cross-Links

• PubChem: 14282767
• LOTUS: LTS0075745
• wikiData: Q105288345