1,2,6-Trigalloyl-beta-D-glucopyranose

Details

• Internal ID: 30c232f3-974a-430a-9565-7757f68e16d0
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [3,4-dihydroxy-5,6-bis[(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)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)O
• InChI: InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2
• InChI Key: LLENXGNWVNSBQG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₄O₁₈
• Molecular Weight: 636.50 g/mol
• Exact Mass: 636.09626391 g/mol
• Topological Polar Surface Area (TPSA): 311.00 Ų
• XlogP: 0.40

Synonyms

• beta-D-Glucopyranose, 1,2,6-tris(3,4,5-trihydroxybenzoate)
• 1,2,6-Trigalloyl-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	98.70%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.90%	95.64%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.98%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL3194	P02766	Transthyretin	91.76%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.63%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.35%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	89.23%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.93%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	86.44%	92.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.17%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.99%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.89%	94.00%
CHEMBL2581	P07339	Cathepsin D	83.83%	98.95%
CHEMBL4208	P20618	Proteasome component C5	82.94%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.27%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.02%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.71%	95.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.33%	80.78%

Plants that contains it

• Alnus hirsuta
• Alnus sieboldiana
• Balanophora japonica
• Balanophora laxiflora
• Cornus officinalis
• Epilobium hirsutum
• Eucalyptus camaldulensis subsp. camaldulensis
• Euphorbia chamaesyce
• Euphorbia fischeriana
• Euphorbia helioscopia
• Euphorbia humifusa
• Euphorbia maculata
• Excoecaria agallocha
• Heuchera cylindrica
• Hippophae rhamnoides
• Juglans mandshurica
• Liquidambar formosana
• Loropetalum chinense
• Monochaetum multiflorum
• Oenothera laciniata
• Paeonia lactiflora
• Punica granatum
• Quercus aliena
• Quercus infectoria
• Sanguisorba officinalis
• Stachyurus praecox

Cross-Links

• PubChem: 3357644
• LOTUS: LTS0063924
• wikiData: Q105153461