Jaceidin 4'-O-sulfate
PubChem CID: 44259879
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| Compound Synonyms | Jaceidin 4'-O-sulfate, (4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl) hydrogen sulfate, [4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] hydrogen sulfate, Jaceidin 4'-O-sulphate, Jaceidin 4'-O-sulfuric acid, Jaceidin 4'-O-sulphuric acid, LMPK12113033, 92446-23-6 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] hydrogen sulfate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C18H16O11S |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFEOXGUEAFLJJM-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.693 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.619 |
| Compound Name | Jaceidin 4'-O-sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.041 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.041 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.589635066666668 |
| Inchi | InChI=1S/C18H16O11S/c1-25-11-6-8(4-5-10(11)29-30(22,23)24)16-18(27-3)15(21)13-12(28-16)7-9(19)17(26-2)14(13)20/h4-7,19-20H,1-3H3,(H,22,23,24) |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)OS(=O)(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rugosus (Plant) Rel Props:Source_db:cmaup_ingredients