Epigallocatechin 3,5-digallate
PubChem CID: 467299
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| Compound Synonyms | EPIGALLOCATECHIN 3,5-DIGALLATE, 37484-73-4, (-)-epigallocatechin 3,5-digallate, Epigallocatechin 3,5,-di-O-gallate, EGCDG, Spectrum_000198, SpecPlus_000282, Spectrum2_000577, Spectrum3_000681, Spectrum4_001521, Spectrum5_000022, BSPBio_002401, KBioGR_001922, KBioSS_000678, DivK1c_006378, SPBio_000394, CHEMBL349338, SCHEMBL13287219, BDBM92480, Epigallocatechin 3,5-di-gallate, KBio1_001322, KBio2_000678, KBio2_003246, KBio2_005814, KBio3_001621, 3,5-Di-O-galloylepigallocatechin, CHEBI:136605, DTXSID301297609, Epigallocatechin 3,5-di-O-gallate, Epigallocatechin-3,5-Digallate, C, CCG-38502, LMPK12020125, (-)-Epigallocatechin 3,5-di-gallate, (-)-epigallocatechin 3,5-di-O-gallate, NCGC00178673-01, [(2R,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, SR-05000002765, SR-05000002765-1, [(2R,3R)-7-hydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)chroman-5-yl] 3,4,5-trihydroxybenzoate, 7-Hydroxy-2-(3,4,5-trihydroxyphenyl)-5-(3,4,5-trihydroxyphenylcarbonyloxy)chroman-3-yl 3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, 1,1'-[(2R,3R)-3,4-dihydro-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5-diyl] ester |
|---|---|
| Topological Polar Surface Area | 264.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 44.0 |
| Description | Isolated from tea (Thea sinensis). Epigallocatechin 3,5-digallate is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 2.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Molecular Formula | C29H22O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKUDRJTZBDEGNP-YIXXDRMTSA-N |
| Fcsp3 | 0.1034482758620689 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | (-)-Epigallocatechin 3,5-di-gallate, 3,5-Di-O-galloylepigallocatechin, Epigallocatechin 3,5-di-gallate, Epigallocatechin 3,5-di-O-gallate, Epigallocatechin 3,5-digallate, (-)-Epigallocatechin 3,5-di-gallic acid, Chikusetsusaponin L8, Epigallocatechin 3,5,-di-O-gallic acid, Epigallocatechin 3,5-digallic acid |
| Compound Name | Epigallocatechin 3,5-digallate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.096 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -5.412512363636366 |
| Inchi | InChI=1S/C29H22O15/c30-13-7-21-14(22(8-13)43-28(40)11-3-17(33)25(38)18(34)4-11)9-23(27(42-21)10-1-15(31)24(37)16(32)2-10)44-29(41)12-5-19(35)26(39)20(36)6-12/h1-8,23,27,30-39H,9H2/t23-,27-/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)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Catechin gallates |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all