1-O-3,4-dimethoxy-5-hydroxyphenyl-(6-O-3,5-dimethoxygalloyl)-beta-D-glucopyranoside

Details

• Internal ID: 846c5a17-c073-419d-8739-8a5598a489f6
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4,5-dimethoxyphenoxy)oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C(=O)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)OC)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)OC)O)O)O)O
• InChI: InChI=1S/C23H28O13/c1-30-13-5-10(6-14(31-2)17(13)25)22(29)34-9-16-18(26)19(27)20(28)23(36-16)35-11-7-12(24)21(33-4)15(8-11)32-3/h5-8,16,18-20,23-28H,9H2,1-4H3/t16-,18-,19+,20-,23-/m1/s1
• InChI Key: JWKGAUAMNHWOKC-PUIBNRJISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₁₃
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.15299094 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 0.60

Synonyms

• 1-O-3,4-dimethoxy-5-hydroxyphenyl-(6-O-3,5-dimethoxygalloyl)-beta-D-glucopyranoside
• CHEMBL1782850
• DTXSID301124911
• Q27135973
• 3-hydroxy-4,5-dimethoxyphenyl 6-O-(4-hydroxy-3,5-dimethoxybenzoyl)-beta-D-glucopyranoside
• beta-D-Glucopyranoside, 3-hydroxy-4,5-dimethoxyphenyl, 6-(4-hydroxy-3,5-dimethoxybenzoate)
• 1291069-92-5

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	97.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.62%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.44%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.95%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.24%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.41%	96.00%
CHEMBL4208	P20618	Proteasome component C5	88.07%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	87.04%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.35%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.09%	95.89%
CHEMBL3194	P02766	Transthyretin	85.31%	90.71%
CHEMBL2535	P11166	Glucose transporter	82.17%	98.75%
CHEMBL5255	O00206	Toll-like receptor 4	81.39%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.26%	92.62%

Plants that contains it

• Polyspora chrysandra

Cross-Links

• PubChem: 53356306
• LOTUS: LTS0152232
• wikiData: Q27135973