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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: | geroprotector Any compound that supports healthy aging, slows the biological aging process, or extends lifespan. anti-inflammatory agent Any compound that has anti-inflammatory effects. hepatoprotective agent Any compound that is able to prevent damage to the liver. antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. radiation protective agent Any compound that is able to protect normal cells from the damage caused by radiation therapy. |
| 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 |
|---|