(-)-calystegine B2
PubChem CID: 23642747
Connections displayed (default: 10).
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| Compound Synonyms | (-)-calystegine B2, CHEMBL513797 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,3S,4R,5S)-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-REQIZBSHSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.338 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.902 |
| Compound Name | (-)-calystegine 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 | C1C[C@@]2([C@H]([C@H]([C@@H]([C@H]1N2)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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all