Calystegin B2
AlkaPlorer ID: AK007974
Synonym: '', 'Calystegine B3', 'Calystegine B2', 'Calystegin B2', '(+)-Calystegine B3', 'Calystegine B4'
IUPAC Name: (1R,2R,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Structure
SMILES: O[C@@H]1[C@@H](O)[C@H]2CC[C@](O)(N2)[C@@H]1O
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-/m1/s1
InChIKey: FXFBVZOJVHCEDO-IECVIRLLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Mandragora autumnalis | Mandragora | Solanaceae | Solanales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 175.18400000000003
TPSA？: 92.95
MolLogP？: -2.476699999999999
Number of H-Donors: 5
Number of H-Acceptors: 5
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Beta-glucocerebrosidase | Activity | nan | None | 10.1016/j.bmc.2014.02.057 |
| Homo sapiens | Beta-glucocerebrosidase | IC50 | 616000.0 | nM | 10.1016/j.bmc.2014.02.057 |
| Homo sapiens | Beta-glucocerebrosidase | Ki | 199000.0 | nM | 10.1016/j.bmc.2014.02.057 |