3'-Galloylprodelphinidin B2
PubChem CID: 14520967
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| Compound Synonyms | 3'-Galloylprodelphinidin B2 |
|---|---|
| Topological Polar Surface Area | 328.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 55.0 |
| Description | Isolated from commercial oolong tea (Camellia sinensis variety viridis). Prodelphinidin B4 3'-gallate is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23141 |
| Iupac Name | [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Class | Flavonoids |
| Xlogp | 2.8 |
| Superclass | Phenylpropanoids and polyketides |
| Is Pains | True |
| Subclass | Biflavonoids and polyflavonoids |
| Molecular Formula | C37H30O18 |
| Inchi Key | JSBXKZFDEDBAQA-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3'-Galloylprodelphinidin B4, Gallocatechin-(4alpha->8)-epigallocatechin-3-O-gallate, Prodelphinidin B4 3'-gallate, Epigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate, 5,7-Dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid, Prodelphinidin b4 3'-gallic acid |
| Compound Name | 3'-Galloylprodelphinidin B2 |
| Kingdom | Organic compounds |
| Exact Mass | 762.143 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 762.143 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 762.6 |
| 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/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2 |
| Smiles | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)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