8-C-Ascorbylepigallocatechin 3-gallate
PubChem CID: 14520973
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| Compound Synonyms | 8-C-Ascorbylepigallocatechin 3-gallate, 8-C-Ascorbylepigallocatechin 3-O-gallate, 8-C-Ascorbyl epigallocatechin 3-O-gallate |
|---|---|
| Topological Polar Surface Area | 294.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 45.0 |
| Description | Constituent of commercial oolong tea (Camellia sinensis variety viridis). 8-C-Ascorbylepigallocatechin 3-gallate is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),8-trien-5-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Is Pains | True |
| Molecular Formula | C28H24O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DKFWYWRZDCPNOB-UHFFFAOYSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 6.0 |
| Synonyms | 8-C-Ascorbyl epigallocatechin 3-O-gallate, 8-C-Ascorbylepigallocatechin 3-O-gallate |
| Compound Name | 8-C-Ascorbylepigallocatechin 3-gallate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.101 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 632.101 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 632.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5227946000000023 |
| Inchi | InChI=1S/C28H24O17/c29-7-16(35)24-28(41)27(40,26(39)44-24)19-17(45-28)6-11(30)10-5-18(42-25(38)9-3-14(33)21(37)15(34)4-9)22(43-23(10)19)8-1-12(31)20(36)13(32)2-8/h1-4,6,16,18,22,24,29-37,40-41H,5,7H2 |
| Smiles | C1C(C(OC2=C1C(=CC3=C2C4(C(=O)OC(C4(O3)O)C(CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all