Zosterin
PubChem CID: 42607696
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| Compound Synonyms | Zosterin, 4,2'-Dihydroxy-4',6'-diacetoxydihydrochalcone 2'-O-glucoside, LMPK12120521 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [3-acetyloxy-4-[3-(4-hydroxyphenyl)propanoyl]-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C25H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSNHVWVKOWDUAG-CNLCSGRYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.746 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.4 |
| Compound Name | Zosterin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.889719400000001 |
| Inchi | InChI=1S/C25H28O12/c1-12(27)34-16-9-18(35-13(2)28)21(17(30)8-5-14-3-6-15(29)7-4-14)19(10-16)36-25-24(33)23(32)22(31)20(11-26)37-25/h3-4,6-7,9-10,20,22-26,29,31-33H,5,8,11H2,1-2H3/t20?,22-,23+,24?,25-/m1/s1 |
| Smiles | CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)C(=O)CCC2=CC=C(C=C2)O)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zostera Marina (Plant) Rel Props:Source_db:cmaup_ingredients