epigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate
PubChem CID: 467305
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| Compound Synonyms | epigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate, CHEBI:68142, [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-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, CHEMBL161077, SCHEMBL13934799, DTXSID201301146, Prodelphinidin B 2, 3a(2)-O-gallate, 86588-88-7, Q27136632, [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl]chroman-3-yl] 3,4,5-trihydroxybenzoate, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8-(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-yl)chroman-3-yl 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 328.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3R,4R)-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 |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C37H30O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSBXKZFDEDBAQA-WUFIRYPCSA-N |
| Fcsp3 | 0.1621621621621621 |
| Logs | -5.015 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.825 |
| Compound Name | epigallocatechin-(4beta->8)-epigallocatechin-3-O-gallate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 762.143 |
| Formal Charge | 0.0 |
| 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 |
| Esol | -6.352536163636366 |
| 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/t26-,29-,33-,34-,35-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](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 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alyxia Reinwardtii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Centaurea Linifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cneoridium Dumosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Limonium Gmelinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Machilus Macrantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Morella Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Serratula Inermis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Vitellaria Paradoxa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all