Compound Summary
Pentagalloylglucose
Compound Information
Pentagalloylglucose
Compound Name: | Pentagalloylglucose |
Compound CID: | 65238 |
Synonyms: | Pentagalloylglucose 14937-32-7 1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose 1,2,3,4,6-Pentagalloylglucose Pentagalloyl glucose More... |
Iupac Name: | [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
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 |
Canonical Smiles: | 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)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O |
Isomeric Smiles: | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O |
Molecular Weight: | 940.7 |
Molecular Formula: | C41H32O26 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
Pentagalloylglucose
Molecular Weight: | 940.7 |
Molecular Formula: | C41H32O26 |
Hydrogen Bond Donor Count: | 15 |
Hydrogen Bond Acceptor Count: | 26 |
Rotatable Bond Count: | 16 |
Heavy Atom Count: | 67 |
Complexity: | 1680 |
Synonyms
Pentagalloylglucose
| Pentagalloylglucose | Pentagalloylglucose |
|---|---|
Pentagalloylglucose |
14937-32-7 |
1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose |
1,2,3,4,6-Pentagalloylglucose |
Pentagalloyl glucose |
1,2,3,4,6-Penta-O-galloyl-beta-D-glucose |
1,2,3,4,6-Pgg |
1,2,3,4,6-o-Pentagalloylglucose |
UNII-3UI3K8W93I |
1,2,3,4,6-Pentakis-O-galloyl-beta-D-glucose |
beta-D-Glucopyranose pentakis(3,4,5-trihydroxybenzoate) |
3UI3K8W93I |
CHEMBL382408 |
CHEBI:18082 |
Beta-1,2,3,4,6-Pentagalloylglucose |
1,2,3,4,6-pentakis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose |
beta-Penta-O-galloyl-glucose |
1,2,3,4,6-Penta-O-galloyl-b-D-glucose |
penta-O-galloyl-beta-d-glucose hydrate |
beta-D-pentagalloylglucose |
1,2,3,4,6-Penta-O-galloylglucose |
1,2,3,4,6-Penta-O-galloyl beta-glucopyranose |
(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(3,4,5-trihydroxybenzoyl)oxytetrahydropyran-2-ylmethyl 3,4,5-trihydroxybenzoate |
Pentagalloyl-beta-D-glucose |
Penta-O-galloyl-b-D-glucose |
SCHEMBL640108 |
MEGxp0_001051 |
ACon1_000145 |
HY-N0527 |
BDBM50241052 |
s9399 |
AKOS015896803 |
ZINC169292785 |
CCG-270584 |
CS-5018 |
NCGC00180839-01 |
NCGC00180839-02 |
1,2,3,4,6-Pentagalloyl beta-D-glucose |
AC-34850 |
BS-15460 |
N2156 |
C04576 |
Q4545645 |
5GG |
Experimental Data
Pentagalloylglucose
| Species | Dose | Unit | Control(Avg days) | Treatment(Avg days) | Avg/Med Lifespan Change(%) | Control(Max days) | Treatment(Max days) | Max Lifespan Change(%) | Significant | Strain | Gender | PubMed | Avg/Med Lifespan Change tab |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | 50.000000000000000 | umol/L | S | N2 | 33683565 | ||||||||
| Caenorhabditis elegans | 160.000000000000000 | umol/L | S | N2 | 33683565 | ||||||||
| Caenorhabditis elegans | 80.000000000000000 | umol/L | NS | N2 | 33683565 | Inactive | |||||||
| Caenorhabditis elegans | 40.000000000000000 | umol/L | NS | N2 | 33683565 | Inactive | |||||||
| Caenorhabditis elegans | 120.000000000000000 | umol/L | S | N2 | 33683565 | ||||||||
| Caenorhabditis elegans | 100.000000000000000 | umol/L | 16.000000000000000 | 19.600000000000000 | 0.230000000000000 | 23.000000000000000 | S | N2 | 24404334 | Active | |||
| Caenorhabditis elegans | 100.000000000000000 | umol/L | 15.700000000000000 | S | N2 | 33683565 | Active |
Experimental Data Visualization
Pentagalloylglucose
Statistics Data
Pentagalloylglucose
| Species | Avg/Med Lifespan Change(%) | Max Lifespan Change(%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | 15.700000000000000 | 23.000000000000000 | 2 | 7 |
Statistics Data Visualization
Pentagalloylglucose
