1,2,4,6-Tetragalloyl-beta-D-glucopyranose

Details

• Internal ID: 0326cc47-01cd-451b-a870-7bc5ab2dd071
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
• InChI: InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-28(54-31(49)11-3-16(37)24(44)17(38)4-11)27(47)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2
• InChI Key: YXZYFHXWEOAXLF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₈O₂₂
• Molecular Weight: 788.60 g/mol
• Exact Mass: 788.10722252 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: 1.50

Synonyms

• 1,2,4,6-Tetragalloyl-beta-D-glucopyranose

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	98.51%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.90%	83.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.78%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL3194	P02766	Transthyretin	90.98%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	90.34%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	90.22%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.87%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.08%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.50%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.23%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	86.23%	92.50%
CHEMBL4208	P20618	Proteasome component C5	85.59%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.89%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.45%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.98%	96.95%

Plants that contains it

• Bergenia purpurascens
• Eucalyptus viminalis
• Eugenia uniflora
• Euphorbia humifusa
• Juglans sigillata
• Liquidambar formosana
• Macaranga sinensis
• Mallotus japonicus
• Melastoma malabathricum
• Monochaetum multiflorum
• Phyllanthus emblica
• Phyllanthus niruri
• Punica granatum
• Quercus aliena
• Woodfordia fruticosa

Cross-Links

• PubChem: 14464350
• LOTUS: LTS0268749
• wikiData: Q105368347