Eupalitin 3-O-sulfate
PubChem CID: 44259774
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| Compound Synonyms | Eupalitin 3-O-sulfate, (5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl) hydrogen sulfate, [5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate, Eupalitin 3-O-sulphate, Eupalitin 3-O-sulfuric acid, Eupalitin 3-O-sulphuric acid, LMPK12112883, 111316-16-6 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-oxochromen-3-yl] hydrogen sulfate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C17H14O10S |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLELFVGSHOFEAD-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -2.437 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.245 |
| Compound Name | Eupalitin 3-O-sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.031 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.031 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.510264342857143 |
| Inchi | InChI=1S/C17H14O10S/c1-24-11-7-10-12(13(19)16(11)25-2)14(20)17(27-28(21,22)23)15(26-10)8-3-5-9(18)6-4-8/h3-7,18-19H,1-2H3,(H,21,22,23) |
| Smiles | COC1=C(C(=C2C(=C1)OC(=C(C2=O)OS(=O)(=O)O)C3=CC=C(C=C3)O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Kunmingensis (Plant) Rel Props:Source_db:cmaup_ingredients