[5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl] sulfate
PubChem CID: 91934637
Connections displayed (default: 10).
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| Compound Synonyms | Percicarin, CHEMBL471479, BDBM50292353 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C16H11O10S- |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZFNXFXZXWDYMZ-UHFFFAOYSA-M |
| Fcsp3 | 0.0625 |
| Logs | -2.784 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.955 |
| Compound Name | [5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 395.007 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 395.007 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 395.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2971087185185186 |
| Inchi | InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23)/p-1 |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)[O-])O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Persicaria Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients