Beta-Glucogallin
PubChem CID: 124021
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| Compound Synonyms | beta-Glucogallin, 13405-60-2, 1-O-Galloyl-beta-D-glucose, 1-Galloyl-beta-glucose, .beta.-Glucogallin, 554-37-0, .beta.-D-Glucogallin, galloyl glucose, CHEBI:15834, 1-galloyl-beta-D-glucose, 4X7JGS9BFY, 1-Galloyl-.beta.-glucose, b-glucogallin, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate, GALLIC GLUCOSIDE, GALLOTANNIN 1, 1-Galloyl-glucose, .beta.-D-Glucopyranose, 1-(3,4,5-trihydroxybenzoate), CHEMBL480283, .BETA.-GLUCOGALLIN [MI], GALLYL GLUCOSIDE, .BETA.-, 1(.BETA.)-O-GALLOYLGLUCOSE, .BETA.-GLUCOGALLIN, (-)-, 1-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose, beta-D-Glucopyranose, 1-(3,4,5-trihydroxybenzoate), .BETA.-D-GLUCOSE 1-(3,4,5-TRIHYDROXYBENZOATE), 1-Galloylglucose, UNII-4X7JGS9BFY, 1-O-Galloyl-b-D-glucose, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 3,4,5-trihydroxybenzoate, D-Glucose 1-(3,4,5-trihydroxybenzoate), Glucopyranose, 1-gallate, .beta.-D-, gaillic acid, ?-D-glucopyranosyl ester, BETA-D-GLUCOGALLIN, .beta.-D-Glucose, 1-gallate, SCHEMBL1263104, GALLYL GLUCOSIDE, BETA-, 1-O-Galloyl-.beta.-D-glucose, 1(BETA)-O-GALLOYLGLUCOSE, BETA-GLUCOGALLIN, (-)-, DTXSID00928396, BDBM50260536, AKOS027439204, MG13684, 1-O-(3,4,5-Trihydroxybenzoyl)hexopyranose, HY-133708, CS-0129906, C01158, G76777, 1-O-Galloyl-beta-D-glucose, analytical standard, BETA-D-GLUCOSE 1-(3,4,5-TRIHYDROXYBENZOATE), Glucogallic acid, 1-O-(3,4,5-Trihydroxybenzoyl)-?-D-glucopyranose, beta-Glucogallin, (2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl 3,4,5-trihydroxybenzoate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate, 611-686-1 |
|---|---|
| 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 | CC(CC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)cccO)ccc6)O))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Tannins |
| Description | Galloyl glucose, also known as 1-galloyl-beta-D-glucose or beta-glucogallin, is a member of the class of compounds known as tannins. Tannins are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Galloyl glucose is soluble (in water) and a very weakly acidic compound (based on its pKa). Galloyl glucose can be found in a number of food items such as pomegranate, strawberry, redcurrant, and rubus (blackberry, raspberry), which makes galloyl glucose a potential biomarker for the consumption of these food products. Galloyl glucose is formed by a gallate 1-beta-glucosyltransferase (UDP-glucose: gallate glucosyltransferase), an enzyme performing the esterification of two substrates, UDP-glucose and gallate to yield two products, UDP and glucogallin. This enzyme can be found in oak leaf preparations . |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q72547, Q04759, n.a., P15121, P45376, Q194T1, P03313 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT41 |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O10 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDVRUDXLQBVIKP-HQHREHCSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4615384615384615 |
| Logs | -0.948 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.362 |
| Synonyms | 1-galloyl-beta-glucose, beta glucogallin, beta-d-glucogallin, beta-glucogallin, galloyl glucose, galloylglucose, glucogallin, β-glucogallin |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(=O)O[C@@H](C)OC, cO |
| Compound Name | Beta-Glucogallin |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -0.9344616782608696 |
| Inchi | InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| 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 Acacia Farnesiana (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Acacia Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Heterophylloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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FOUND_INto/from Anaphalis Lactea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Anchusa Azurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Aristolochia Zollingeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Artemisia Bigelovii (Plant) Rel Props:Source_db:npass_chem_all - 16. Outgoing r'ship
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FOUND_INto/from Balanophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Balanophora Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Bartramia Pomiformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Beilschmiedia Anacardioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
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FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Reference:ISBN:9788171360536 - 28. Outgoing r'ship
FOUND_INto/from Callicarpa Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
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FOUND_INto/from Carica Pennata (Plant) Rel Props:Source_db:npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Caulerpa Peltata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
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FOUND_INto/from Centaurea Cadmea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Cephalaria Grossheimii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Cephalaria Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 37. Outgoing r'ship
FOUND_INto/from Cerinthe Minor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Chaiturus Marrubiastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
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FOUND_INto/from Ehretia Dicksonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 59. Outgoing r'ship
FOUND_INto/from Erythrophleum Ivorense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Euphorbia Turczaninowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Felicia Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
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FOUND_INto/from Gleichenia Quadripartita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Glycosmis Pseudoracemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 65. Outgoing r'ship
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FOUND_INto/from Grangea Maderaspatana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 68. Outgoing r'ship
FOUND_INto/from Haplophyllum Ferganicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 69. Outgoing r'ship
FOUND_INto/from Hedyosmum Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 70. Outgoing r'ship
FOUND_INto/from Helichrysum Chionosphaerum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 71. Outgoing r'ship
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FOUND_INto/from Hylotelephium Telephium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 73. Outgoing r'ship
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FOUND_INto/from Lespedeza Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 86. Outgoing r'ship
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FOUND_INto/from Lupinus Corymbosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 89. Outgoing r'ship
FOUND_INto/from Lupinus Verbasciformis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 90. Outgoing r'ship
FOUND_INto/from Magnolia Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 91. Outgoing r'ship
FOUND_INto/from Mallotus Repandus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 92. Outgoing r'ship
FOUND_INto/from Mandragora Autumnalis (Plant) Rel Props:Source_db:npass_chem_all - 93. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788172362461 - 94. Outgoing r'ship
FOUND_INto/from Matricaria Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 95. Outgoing r'ship
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FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 106. Outgoing r'ship
FOUND_INto/from Petunia Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 107. Outgoing r'ship
FOUND_INto/from Peucedanum Oroselinum (Plant) Rel Props:Source_db:npass_chem_all - 108. Outgoing r'ship
FOUND_INto/from Photinia Serratifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 109. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 110. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 111. Outgoing r'ship
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FOUND_INto/from Plantago Alpina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 113. Outgoing r'ship
FOUND_INto/from Plectranthus Caninus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 114. Outgoing r'ship
FOUND_INto/from Psorospermum Adamauense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 115. Outgoing r'ship
FOUND_INto/from Pteris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 116. Outgoing r'ship
FOUND_INto/from Pulicaria Wightiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 117. Outgoing r'ship
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FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 119. Outgoing r'ship
FOUND_INto/from Quercus Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 120. Outgoing r'ship
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FOUND_INto/from Rheum Emodi (Plant) Rel Props:Reference:ISBN:9788172363130 - 123. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 124. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 125. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 126. Outgoing r'ship
FOUND_INto/from Rhododendron Dahuricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 127. Outgoing r'ship
FOUND_INto/from Ribes Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 128. Outgoing r'ship
FOUND_INto/from Rosa Pomifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 129. Outgoing r'ship
FOUND_INto/from Salvia Greggii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 130. Outgoing r'ship
FOUND_INto/from Scopolia Hladnikiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 131. Outgoing r'ship
FOUND_INto/from Senecio Behnii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 132. Outgoing r'ship
FOUND_INto/from Senecio Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 133. Outgoing r'ship
FOUND_INto/from Senecio Praecox (Plant) Rel Props:Source_db:npass_chem_all - 134. Outgoing r'ship
FOUND_INto/from Senecio Renardii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 135. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 136. Outgoing r'ship
FOUND_INto/from Sextonia Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 137. Outgoing r'ship
FOUND_INto/from Sonchus Ortunoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 138. Outgoing r'ship
FOUND_INto/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 139. Outgoing r'ship
FOUND_INto/from Styrax Ferrugineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 140. Outgoing r'ship
FOUND_INto/from Tagetes Filifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 141. Outgoing r'ship
FOUND_INto/from Tanacetum Coccineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 142. Outgoing r'ship
FOUND_INto/from Terminalia Bellirica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 143. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 144. Outgoing r'ship
FOUND_INto/from Tetradium Glabrifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 145. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 146. Outgoing r'ship
FOUND_INto/from Triaenophora Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 147. Outgoing r'ship
FOUND_INto/from Valeriana Hardwickii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 148. Outgoing r'ship
FOUND_INto/from Veratrum Dahuricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 149. Outgoing r'ship
FOUND_INto/from Verbascum Thapsiforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 150. Outgoing r'ship
FOUND_INto/from Vernonia Menthaefolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 151. Outgoing r'ship
FOUND_INto/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 152. Outgoing r'ship
FOUND_INto/from Virola Multinervia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 153. Outgoing r'ship
FOUND_INto/from Yucca Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all