(-)-Gallocatechin
PubChem CID: 9882981
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| Compound Synonyms | (-)-Gallocatechin, 3371-27-5, ent-gallocatechin, (2S,3R)-gallocatechin, (2S,3R)-2-(3,4,5-Trihydroxyphenyl)chroman-3,5,7-triol, CHEBI:71225, (2S,3R)-2-(3,4,5-Trihydroxyphenyl)-chroman-3,5,7-triol, MFCD01632616, (2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, (2S,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol, DTXSID10432358, (2S,3R)-flavan-3,3',4',5,5',7-hexol, (2S,3R)-flavan-3,5,7,3',4',5'-hexol, (2S,3R)-(-)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, (2S,3R)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol, l-Gallocatechin, 4-Gallocatechol, C15H14O7, (-)-Gallocatechol, (-)-Gallocatechin/GC, (-)-Gallocatechin (Standard), CHEMBL264167, SCHEMBL1742127, HY-N0521R, DTXCID80383186, HY-N0521, BDBM50373220, AKOS015902103, (-)-Gallocatechin, analytical standard, FG23644, (-)-Gallocatechin, >=98% (HPLC), NCGC00390246-01, 1ST15252, AC-34046, AS-69567, DA-48555, CS-0009058, Q27139455, (2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, (2S,3R)-3,4-Dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol, (-)-Gallocatechol, 608-899-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OcccO[C@@H]cccO)ccc6)O))O)))))[C@@H]Cc6cc%10)O))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Description | Ent-gallocatechin, also known as (2s,3r)-flavan-3,3',4',5,5',7-hexol or (2s,3r)-gallocatechin, is a member of the class of compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety. Ent-gallocatechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Ent-gallocatechin can be found in common grape and tea, which makes ent-gallocatechin a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P11412, P52209, n.a. |
| Iupac Name | (2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O7 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccccc3O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMOCLSLCDHWDHP-DOMZBBRYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -2.975 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.551 |
| Synonyms | (2S,3R)-(-)-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, (2S,3R)-Flavan-3,3',4',5,5',7-hexol, (2S,3R)-Flavan-3,5,7,3',4',5'-hexol, (2S,3R)-Gallocatechin, ent-Gallocatechin, (-)-gallocatechin, l-gallocatechin |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | (-)-Gallocatechin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 306.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.0765103636363635 |
| Inchi | InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1 |
| Smiles | C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Epigallocatechins |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Adunca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Adiantum Lunulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aglaia Laxiflora (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Alstonia Spathulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Annona Cornifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Artemisia Assoana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Artemisia Carvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Astragalus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Callicarpa Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Calostephane Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 13. Outgoing r'ship
FOUND_INto/from Caragana Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Caryota Urens (Plant) Rel Props:Reference:ISBN:9788172362140 - 15. Outgoing r'ship
FOUND_INto/from Cephalaria Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Chaenomeles Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Chrysothamnus Parryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Cotyledon Secunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Crotalaria Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
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FOUND_INto/from Haplophyllum Ferganicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Hedysarum Connatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Helipterum Roseum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Hypericum Laricifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Ipomoea Digitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Lepisorus Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Lysimachia Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Marrubium Anisodon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Naucleopsis Ternstroemiiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Pastinaca Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Peltostigma Guatemalense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
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FOUND_INto/from Senegalia Catechu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 53. Outgoing r'ship
FOUND_INto/from Solanum Laxum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 54. Outgoing r'ship
FOUND_INto/from Sonchus Ortunoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 55. Outgoing r'ship
FOUND_INto/from Spatholobus Suberectus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 56. Outgoing r'ship
FOUND_INto/from Styrax Ferrugineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 57. Outgoing r'ship
FOUND_INto/from Swertia Franchetiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 58. Outgoing r'ship
FOUND_INto/from Thuja Occidentalis (Plant) Rel Props:Reference:ISBN:9788172363093 - 59. Outgoing r'ship
FOUND_INto/from Vaccinium Oxycoccos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 60. Outgoing r'ship
FOUND_INto/from Viguiera Incana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
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FOUND_INto/from Zanthoxylum Tetraspermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all