CHEBI:18082 - 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1,2,3,4,6-pentakis-O-galloyl-β-D-glucose
ChEBI ID CHEBI:18082
ChEBI ASCII Name 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose
Definition A galloyl-β-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:477, CHEBI:11132, CHEBI:18854
Supplier Information eMolecules:4368379, ZINC000004098511
Download Molfile XML SDF
Formula C41H32O26
Net Charge 0
Average Mass 940.67720
Monoisotopic Mass 940.11818
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
SMILES Oc1cc(cc(O)c1O)C(=O)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
Metabolite of Species Details
Terminalia chebula (NCBI:txid155022) Found in fruit (BTO:0000486). See: PubMed
Pelargonium inquinans (NCBI:txid158598) See: PubMed
Paeonia lactiflora (NCBI:txid35924) Found in Root (BTO:0001188). See: PubMed
Paeonia suffruticosa (NCBI:txid45171) See: PubMed
Acer truncatum (NCBI:txid47965) Found in leaf (BTO:0000713). See: PubMed
Juglans mandshurica (NCBI:txid91218) Found in bark (BTO:0001301). See: PubMed
Roles Classification
Chemical Role(s): radical scavenger
A role played by a substance that can react readily with, and thereby eliminate, radicals.
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
Application(s): 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.
hepatoprotective agent
Any compound that is able to prevent damage to the liver.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
1,2,3,4,6-penta-O-galloyl-β-D-glucopyranose ChEBI
1,2,3,4,6-penta-O-galloyl-β-D-glucopyranoside ChEBI
1,2,3,4,6-penta-O-galloyl-β-D-glucose ChEBI
1,2,3,4,6-penta-O-galloyl-β-D-glucoside ChEBI
1,2,3,4,6-pentagalloyl-β-D-glucopyranose ChEBI
1,2,3,4,6-pentagalloyl-β-D-glucopyranoside ChEBI
1,2,3,4,6-pentagalloyl-β-D-glucose ChEBI
1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose KEGG COMPOUND
1,2,3,4,6-Pgg ChemIDplus
β-1,2,3,4,6-pentagalloylglucose ChEBI
β-D-glucopyranose pentakis(3,4,5-trihydroxybenzoate) ChemIDplus
penta-O-galloyl-β-D-glucopyranose ChEBI
penta-O-galloyl-β-D-glucose ChEBI
Pentagalloyl-beta-D-glucose KEGG COMPOUND
Pentagalloylglucose KEGG COMPOUND
Manual Xrefs Databases
12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC MetaCyc
58735 ChemSpider
C00002933 KNApSAcK
C04576 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
14937-32-7 CAS Registry Number KEGG COMPOUND
14937-32-7 CAS Registry Number ChemIDplus
79674 Beilstein Registry Number Beilstein
Citations Types Sources
14609132 PubMed citation Europe PMC
15105050 PubMed citation Europe PMC
16253226 PubMed citation Europe PMC
17015965 PubMed citation Europe PMC
17141590 PubMed citation Europe PMC
18386256 PubMed citation Europe PMC
18622905 PubMed citation Europe PMC
19374853 PubMed citation Europe PMC
19457098 PubMed citation Europe PMC
19576177 PubMed citation Europe PMC
20369791 PubMed citation Europe PMC
20606300 PubMed citation Europe PMC
21085110 PubMed citation Europe PMC
21173176 PubMed citation Europe PMC
24404334 PubMed citation Europe PMC
29472861 PubMed citation Europe PMC
30760754 PubMed citation Europe PMC
32957961 PubMed citation Europe PMC
Last Modified
29 September 2021