Catechin 7-O-gallate
PubChem CID: 471393
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| Compound Synonyms | Catechin 7-O-gallate, 7-o-galloylcatechin, (+)-Catechin-7-gallate, (+)-Catechin-7-O-gallate, CHEMBL4218102, DTXSID501315750, LMPK12020096, 89702-01-2, [(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-chroman-7-yl] 3,4,5-trihydroxybenzoate, 3,4,5-Trihydroxy-benzoic acid (2R,3S)-2-(3,4-dihydroxy-phenyl)-3,5-dihydroxy-1-benzopyran-7-yl ester |
|---|---|
| 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,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKIHBIBUCQPPBY-GHTZIAJQSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -3.996 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.461 |
| Compound Name | Catechin 7-O-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/c23-13-2-1-9(3-15(13)25)21-18(28)8-12-14(24)6-11(7-19(12)32-21)31-22(30)10-4-16(26)20(29)17(27)5-10/h1-7,18,21,23-29H,8H2/t18-,21+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bunias Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trichosanthes Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients