[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate
PubChem CID: 44134699
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | BDBM84980, AC-390, AKOS015963174 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H18O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJONSYFOVDKINV-UHFFFAOYSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -2.688 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.506 |
| Compound Name | [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 2,3,4-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 458.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9051613636363647 |
| Inchi | InChI=1S/C22H18O11/c23-9-5-13(25)11-7-17(33-22(31)10-1-2-12(24)20(30)18(10)28)21(32-16(11)6-9)8-3-14(26)19(29)15(27)4-8/h1-6,17,21,23-30H,7H2 |
| Smiles | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=C(C(=C(C=C4)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients