2,3-di-O-galloyl--d-glucose
PubChem CID: 21146989
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| Compound Synonyms | 2,3-di-O-galloyl--d-glucose, SCHEMBL5664340 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 252.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCC(C)C1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Gallotannins, Simple phenolic acids |
| Deep Smiles | OC[C@H][C@H][C@@H][C@@H]OC=O)cccO)ccc6)O))O)))))))C=O)))OC=O)cccO)ccc6)O))O))))))))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OCCOC(O)C1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3S,4R,5R)-4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxybenzoyl)oxyhexan-2-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H20O14 |
| Scaffold Graph Node Bond Level | O=C(OCCOC(=O)c1ccccc1)c1ccccc1 |
| Inchi Key | VMUAPFBVKYTMFJ-LTCOOKNTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | 2,3-di-o-galloyl-d-glucose |
| Esol Class | Very soluble |
| Functional Groups | CC=O, CO, cC(=O)OC, cO |
| Compound Name | 2,3-di-O-galloyl--d-glucose |
| Exact Mass | 484.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.085 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 484.4 |
| 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/C20H20O14/c21-5-13(27)17(30)18(34-20(32)8-3-11(25)16(29)12(26)4-8)14(6-22)33-19(31)7-1-9(23)15(28)10(24)2-7/h1-4,6,13-14,17-18,21,23-30H,5H2/t13-,14+,17-,18-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)OC(=O)C2=CC(=C(C(=C2)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 Euphorbia Thymifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Schima Wallichii (Plant) Rel Props:Reference:ISBN:9788172363093