4-Glucogallic acid
PubChem CID: 10088114
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| Compound Synonyms | 4-Glucogallic acid, 84274-52-2, 3,5-Dihydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzoic acid, Gallic acid 4-O-beta-D-glucopyranoside, Gallic acid 4-O-beta-D-glucopyranoside, Min., 4-(Beta-d-glucopyranosyloxy)-3,5-dihydroxy-benzoic acid, 4-(beta-D-Glucopyranosyloxy)-3,5-dihydroxybenzoic acid, Gallic acid 4-O-glucoside, S8KS7C35KN, SCHEMBL3140292, CHEBI:192296, DTXSID801225437, G70381, Gallic acid 4-O-beta-D-glucopyranoside, Min. 95%, Benzoic acid, 4-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-, 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid, 3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]OccO)cccc6O)))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Isolated from commercial rhubarb (Rheum subspecies) and the fruit of Arbutus unedo [CCD]. Gallic acid 4-glucoside is found in many foods, some of which are gooseberry, strawberry, blackcurrant, and jostaberry. |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -1.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O10 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPSNWSNUXIIKHO-YANYRWCTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.271 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.708 |
| Synonyms | 3,4,5-Trihydroxybenzoic acid, 4-O-b-D-Glucopyranoside, Gallic acid 4-glucoside, Gallic acid 4-O-glucoside, 4-Glucogallate, 3,5-Dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate, Gallate 4-glucoside, glucogallic-acid |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(=O)O, cO, cO[C@@H](C)OC |
| Compound Name | 4-Glucogallic acid |
| Kingdom | Organic compounds |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.7706616782608696 |
| Inchi | InChI=1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/t7-,8-,9+,10-,13+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C(=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Phenolic glycosides |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all