(-)-Epicatechin-5-gallate
PubChem CID: 70697735
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| Compound Synonyms | (-)-epicatechin-5-gallate, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl 3,4,5-trihydroxybenzoate, (+)-atechin 5-gallate, CHEBI:65848, DTXSID401111802, Q27134342, (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-3,7-dihydroxy-2H-1-benzopyran-5-yl 3,4,5-trihydroxybenzoate, 1170306-87-2 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVJJFMLUMNSUFN-DYESRHJHSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -4.349 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.141 |
| Compound Name | (-)-Epicatechin-5-gallate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 442.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4027812000000006 |
| Inchi | InChI=1S/C22H18O10/c23-11-6-18-12(8-17(28)21(31-18)9-1-2-13(24)14(25)3-9)19(7-11)32-22(30)10-4-15(26)20(29)16(27)5-10/h1-7,17,21,23-29H,8H2/t17-,21-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Orostachys Fimbriata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Orostachys Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients