[3-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl] sulfate
PubChem CID: 5321986
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl] sulfate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H19O10S- |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKGLTSPFQHSIDD-ZZXKWVIFSA-M |
| Fcsp3 | 0.25 |
| Logs | -2.211 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.511 |
| Compound Name | [3-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl] sulfate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 451.07 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 451.07 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 451.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.365911412903227 |
| Inchi | InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/p-1/b6-3+ |
| Smiles | COC1=CC2=C(C=C1)OCC(C2OS(=O)(=O)[O-])C3=C(C(=CC(=C3)/C=C/C(=O)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients