Zizybeoside II
PubChem CID: 11968322
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| Compound Synonyms | Zizybeoside II, 81417-79-0, DTXSID701317340 |
|---|---|
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C25H38O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEDWWZCYHCGAKV-GLYPXOCNSA-N |
| Fcsp3 | 0.76 |
| Logs | -1.32 |
| Rotatable Bond Count | 10.0 |
| Logd | -2.04 |
| Compound Name | Zizybeoside II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5238832829268318 |
| Inchi | InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-/m1/s1 |
| Smiles | C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients