7-O-Galloyltricetiflavan
PubChem CID: 11669392
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| Compound Synonyms | 7-O-Galloyltricetiflavan, CHEBI:65943, 7-O-galloyltricetifavan, 7-O-Galloyltricetinflavan, tricetiflavan-7-O-gallate, CHEMBL498441, 5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl 3,4,5-trihydroxybenzoate, BDBM50482093, [5-hydroxy-2-(3,4,5-trihydroxyphenyl)chroman-7-yl] 3,4,5-trihydroxybenzoate, Q27134444, [5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P03468 |
| Iupac Name | [5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQLJWQWRTLHKGO-UHFFFAOYSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -4.037 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.734 |
| Compound Name | 7-O-Galloyltricetiflavan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 442.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.461181200000001 |
| Inchi | InChI=1S/C22H18O10/c23-13-7-11(31-22(30)10-5-16(26)21(29)17(27)6-10)8-19-12(13)1-2-18(32-19)9-3-14(24)20(28)15(25)4-9/h3-8,18,23-29H,1-2H2 |
| Smiles | C1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pithecellobium Clypearia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all