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CHEBI:18082 - 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose
| Formula | C41H32O26 |
| Net Charge | 0 |
| Average Mass | 940.681 |
| Monoisotopic Mass | 940.11818 |
| SMILES | O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 |
| InChI | InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1 |
| InChIKey | QJYNZEYHSMRWBK-NIKIMHBISA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Terminalia chebula (ncbitaxon:155022) | fruit (BTO:0000486) | PubMed (20369791) | |
| Paeonia suffruticosa (ncbitaxon:45171) | - | PubMed (19457098) | |
| Acer truncatum (ncbitaxon:47965) | leaf (BTO:0000713) | PubMed (17141590) | |
| Pelargonium inquinans (ncbitaxon:158598) | - | PubMed (18386256) | |
| Paeonia lactiflora (ncbitaxon:35924) | Root (BTO:0001188) | PubMed (17015965) | |
| Juglans mandshurica (ncbitaxon:91218) | bark (BTO:0001301) | PubMed (19576177) |
| Roles Classification |
|---|
| Chemical Role: | radical scavenger A role played by a substance that can react readily with, and thereby eliminate, radicals. |
| Biological Role: | plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. |
| Applications: | hepatoprotective agent Any compound that is able to prevent damage to the liver. geroprotector Any compound that supports healthy aging, slows the biological aging process, or extends lifespan. radiation protective agent Any compound that is able to protect normal cells from the damage caused by radiation therapy. antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. anti-inflammatory agent Any compound that has anti-inflammatory effects. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role anti-inflammatory agent (CHEBI:67079) |
| 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role antineoplastic agent (CHEBI:35610) |
| 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role geroprotector (CHEBI:176497) |
| 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role hepatoprotective agent (CHEBI:62868) |
| 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role plant metabolite (CHEBI:76924) |
| 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role radiation protective agent (CHEBI:66987) |
| 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) has role radical scavenger (CHEBI:48578) |
| 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) is a gallate ester (CHEBI:37576) |
| 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) is a galloyl β-D-glucose (CHEBI:24183) |
| 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) is conjugate acid of 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose(1−) (CHEBI:145902) |
| Incoming Relation(s) |
| 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose(1−) (CHEBI:145902) is conjugate base of 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose (CHEBI:18082) |
| IUPAC Name |
|---|
| 1,2,3,4,6-pentakis-O-(3,4,5-trihydroxybenzoyl)-β-D-glucopyranose |
| Synonyms | Source |
|---|---|
| 1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose | KEGG COMPOUND |
| Pentagalloyl-beta-D-glucose | KEGG COMPOUND |
| 1,2,3,4,6-Pgg | ChemIDplus |
| β-D-glucopyranose pentakis(3,4,5-trihydroxybenzoate) | ChemIDplus |
| Pentagalloylglucose | KEGG COMPOUND |
| 1,2,3,4,6-pentagalloyl-β-D-glucose | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| C04576 | KEGG COMPOUND |
| C00002933 | KNApSAcK |
| 58735 | ChemSpider |
| 12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC | MetaCyc |
| Registry Numbers | Sources |
|---|---|
| Beilstein:79674 | Beilstein |
| CAS:14937-32-7 | KEGG COMPOUND |
| CAS:14937-32-7 | ChemIDplus |
| Citations |
|---|