[2-(3,5-Dihydroxy-4-phenoxycarbonyloxy-phenyl)-5-hydroxy-chroman-7-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 11706751
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| Compound Synonyms | CHEMBL452635, 7,4'-O-Di-galloyltricetiflavan, [2-(3,5-dihydroxy-4-phenoxycarbonyloxy-phenyl)-5-hydroxy-chroman-7-yl] 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-(3,5-dihydroxy-4-phenoxycarbonyloxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C29H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLAANOKIZGGKIT-UHFFFAOYSA-N |
| Fcsp3 | 0.1034482758620689 |
| Logs | -4.074 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.928 |
| Compound Name | [2-(3,5-Dihydroxy-4-phenoxycarbonyloxy-phenyl)-5-hydroxy-chroman-7-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 562.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.262865331707319 |
| Inchi | InChI=1S/C29H22O12/c30-19-12-17(38-28(36)15-10-20(31)26(35)21(32)11-15)13-25-18(19)6-7-24(40-25)14-8-22(33)27(23(34)9-14)41-29(37)39-16-4-2-1-3-5-16/h1-5,8-13,24,30-35H,6-7H2 |
| Smiles | C1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)O)OC(=O)OC4=CC=CC=C4)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| Nring | 5.0 |
| 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