1,6-Digalloyl-beta-D-glucopyranose

Details

• Internal ID: 2411378f-ac9a-4cce-a4c0-429baaccc821
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-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)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)O)O)O
• InChI: InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2
• InChI Key: LYGRISUQIZNHGM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₁₄
• Molecular Weight: 484.40 g/mol
• Exact Mass: 484.08530531 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: -0.80

Synonyms

• [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• Compound NP-007447
• 4-Quinoxaline mono-N-oxide
• SCHEMBL13430932
• AKOS040739485

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	98.82%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.80%	95.64%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.61%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.44%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.00%	99.17%
CHEMBL3194	P02766	Transthyretin	90.91%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	89.61%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.15%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.86%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.37%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.50%	91.49%
CHEMBL5255	O00206	Toll-like receptor 4	84.12%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.19%	95.17%
CHEMBL2581	P07339	Cathepsin D	81.72%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.93%	89.34%

Plants that contains it

• Acacia mearnsii
• Camellia japonica
• Camellia reticulata
• Elaeagnus umbellata
• Epilobium hirsutum
• Eucalyptus consideniana
• Euphorbia jolkinii
• Geranium thunbergii
• Mallotus japonicus
• Melaleuca ericifolia
• Oenothera laciniata
• Phyllanthus amarus
• Phyllanthus emblica
• Phyllanthus virgatus
• Platycarya strobilacea
• Rhynchosia volubilis
• Sloanea rhodantha
• Terminalia chebula
• Vachellia nilotica
• Vachellia tortilis subsp. raddiana

Cross-Links

• PubChem: 3332212
• LOTUS: LTS0089653
• wikiData: Q105159307