2,4,6-tri-O-galloylglucose
PubChem CID: 194754
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| Compound Synonyms | 2,4,6-Tri-O-galloyl-D-glucose, 108043-99-8, 2,4,6-Tgdg, 2,4,6-Tri-O-galloylglucose, SCHEMBL6763222, DTXSID50910605, [(2R,3R,4S,5R)-2,4-dihydroxy-6-oxo-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate, 2,4,6-Tris-O-(3,4,5-trihydroxybenzoyl)hexose |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 319.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC(CCCC(C)C1CCCCC1)CC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | O=C[C@@H][C@H][C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O))OC=O)cccO)ccc6)O))O))))))))O))OC=O)cccO)ccc6)O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OCCC(CCOC(O)C1CCCCC1)OC(O)C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4S,5R)-2,4-dihydroxy-6-oxo-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]hexyl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H24O18 |
| Scaffold Graph Node Bond Level | O=C(OCCC(CCOC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1 |
| Inchi Key | LPHKXVRBKUUXIA-RKGYPADOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | 2,4,6-tri-o-galloyl-d-glucose, 2,4,6-tri-o-galloylglucose |
| Esol Class | Soluble |
| Functional Groups | CC=O, CO, cC(=O)OC, cO |
| Compound Name | 2,4,6-tri-O-galloylglucose |
| Exact Mass | 636.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.096 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 636.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H24O18/c28-7-19(44-26(41)10-3-14(31)21(37)15(32)4-10)23(39)24(45-27(42)11-5-16(33)22(38)17(34)6-11)18(35)8-43-25(40)9-1-12(29)20(36)13(30)2-9/h1-7,18-19,23-24,29-39H,8H2/t18-,19+,23-,24-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Bergenia Purpurascens (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/2069701