Calystegin B2
PubChem CID: 443000
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Calystegin B2, (2S,3R,4R)-8-azabicyclo[3.2.1]octane-2,3,4,5-tetrol, C10851, (2R,3R,4S)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol, AC1L9DU2, (2S,3R,4R)-8-azabicyclo(3.2.1)octane-2,3,4,5-tetrol, 8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol, CHEBI:3337, DTXSID60925886, AKOS040736063, Q27106031 |
|---|---|
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,4S)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | -2.4 |
| Molecular Formula | C7H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXFBVZOJVHCEDO-NMACYSKISA-N |
| Fcsp3 | 1.0 |
| Logs | -0.326 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.653 |
| Compound Name | Calystegin B2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 175.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 175.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6047592000000002 |
| Inchi | InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7?/m0/s1 |
| Smiles | C1CC2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients