EGCG Octaacetate
PubChem CID: 11787645
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| Compound Synonyms | EGCG Octaacetate, 148707-39-5, AcEGCG, CHEMBL235389, [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triacetyloxybenzoate, 5-((((2R,3R)-5,7-Diacetoxy-2-(3,4,5-triacetoxyphenyl)chroman-3-yl)oxy)carbonyl)benzene-1,2,3-triyl triacetate, SCHEMBL9885103, CHEBI:228867, Epigallocatechin gallate octaacetate, HY-N6263, BDBM50091244, AKOS037514978, AS-82534, DA-73150, CS-0032799, G13785, (2R,3R)-5,7-bis(acetyloxy)-2-[3,4,5-tris(acetyloxy)phenyl]-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-tris(acetyloxy)benzoate |
|---|---|
| Topological Polar Surface Area | 246.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a., P08183 |
| Iupac Name | [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triacetyloxybenzoate |
| Prediction Hob | 0.0 |
| Target Id | NPT668 |
| Xlogp | 3.1 |
| Molecular Formula | C38H34O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVHJCTSSYQPWEV-VSJLXWSYSA-N |
| Fcsp3 | 0.2894736842105263 |
| Logs | -5.78 |
| Rotatable Bond Count | 20.0 |
| Logd | 1.504 |
| Compound Name | EGCG Octaacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.169 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 794.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.627344410526316 |
| Inchi | InChI=1S/C38H34O19/c1-16(39)48-26-13-28(49-17(2)40)27-15-34(57-38(47)25-11-32(52-20(5)43)37(55-23(8)46)33(12-25)53-21(6)44)35(56-29(27)14-26)24-9-30(50-18(3)41)36(54-22(7)45)31(10-24)51-19(4)42/h9-14,34-35H,15H2,1-8H3/t34-,35-/m1/s1 |
| Smiles | CC(=O)OC1=CC2=C(C[C@H]([C@H](O2)C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CC(=C(C(=C4)OC(=O)C)OC(=O)C)OC(=O)C)C(=C1)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calopogonium Mucunoides (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Erigeron Philadelphicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all