6-O-Galloylglucose
PubChem CID: 128839
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| Compound Synonyms | 6-O-Galloylglucose, 13186-19-1, 6-O-Galloyl-D-glucose, D-Glucose, 6-gallate, [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate, D-Glucose, 6-(3,4,5-trihydroxybenzoate), ((2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl) 3,4,5-trihydroxybenzoate, SCHEMBL3228891, CHEMBL1221848, DTXSID30927372, 6-O-(3,4,5-Trihydroxybenzoyl)hexose, (2R,3R,4S,5R)-2,3,4,5-TETRAHYDROXY-6-OXOHEXYL 3,4,5-TRIHYDROXYBENZOATE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Gallotannins, Simple phenolic acids |
| Deep Smiles | O=C[C@@H][C@H][C@@H][C@@H]COC=O)cccO)ccc6)O))O))))))))O))O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O10 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMZJCCHIPATQCN-LUTQBAROSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3846153846153846 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 6-o-galloyl-glucose |
| Esol Class | Very soluble |
| Functional Groups | CC=O, CO, cC(=O)OC, cO |
| Compound Name | 6-O-Galloylglucose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.074 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 332.26 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.1412616782608697 |
| Inchi | InChI=1S/C13H16O10/c14-3-8(17)11(20)12(21)9(18)4-23-13(22)5-1-6(15)10(19)7(16)2-5/h1-3,8-9,11-12,15-21H,4H2/t8-,9+,11+,12+/m0/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)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 Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Geranium Pratense (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all