[5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3-sulfonatooxychromen-7-yl] sulfate
PubChem CID: 21676171
Connections displayed (default: 10).
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| Topological Polar Surface Area | 226.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3-sulfonatooxychromen-7-yl] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C16H10O13S2-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGSYMGVPRBHBAV-UHFFFAOYSA-L |
| Fcsp3 | 0.0625 |
| Logs | -1.113 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.054 |
| Compound Name | [5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3-sulfonatooxychromen-7-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 473.956 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 473.956 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 474.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.220672883870969 |
| Inchi | InChI=1S/C16H12O13S2/c1-26-11-3-2-7(4-9(11)17)15-16(29-31(23,24)25)14(19)13-10(18)5-8(6-12(13)27-15)28-30(20,21)22/h2-6,17-18H,1H3,(H,20,21,22)(H,23,24,25)/p-2 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alphitonia Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Arisarum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Sieberiana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glossocalyx Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Helianthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Indigofera Linnaei (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Quercus Gilva (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Reaumuria Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Syringa Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients