Epicatechin(4b->8)epigallocatechin 3-O-gallate
PubChem CID: 14521001
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| Compound Synonyms | Epicatechin(4b->8)epigallocatechin 3-O-gallate, Epicatechin-(4beta->8)-epigallocatechin 3-O-gallate |
|---|---|
| Topological Polar Surface Area | 308.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 54.0 |
| Description | Isolated from Camellia sinensis variety viridis (oolong tea). Catechin-(4alpha->8)-epigallocatechin 3'-gallate is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 3.2 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C37H30O17 |
| Inchi Key | BUOLDWJIICQRBU-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Catechin-(4alpha->8)-epigallocatechin 3'-gallate, Catechin(4a->8)epigallocatechin 3-O-gallate, Epicatechin-(4b->8)-epigallocatechin 3-O-gallate, Epicatechin-(4b->8)-epigallocatechin 3-O-gallic acid, Epicatechin-(4beta->8)-epigallocatechin 3-O-gallic acid, Epicatechin-(4β->8)-epigallocatechin 3-O-gallate, Epicatechin-(4β->8)-epigallocatechin 3-O-gallic acid, Epicatechin(4b->8)epigallocatechin 3-O-gallate, 8-[2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid, Catechin-(4a->8)-epigallocatechin 3'-gallate, Catechin-(4a->8)-epigallocatechin 3'-gallic acid, Catechin-(4alpha->8)-epigallocatechin 3'-gallic acid, Catechin-(4α->8)-epigallocatechin 3'-gallate, Catechin-(4α->8)-epigallocatechin 3'-gallic acid |
| Compound Name | Epicatechin(4b->8)epigallocatechin 3-O-gallate |
| Kingdom | Organic compounds |
| Exact Mass | 746.148 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 746.148 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 746.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(12-1-2-17(39)19(41)3-12)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)13-4-22(44)31(48)23(45)5-13/h1-9,11,27,30,33-35,38-50H,10H2 |
| Smiles | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all