Molecule

Calystegine B2

AlkaPlorer ID: AK007971

Synonym: None

IUPAC Name: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2

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-IBISWUOJSA-N

PubChem CID: 124434

LOTUS: LTS0001773

NPASS: NPC137554

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Morus alba	Morus	Moraceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Morus bombycis	Morus	Moraceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 175.18399999999997

TPSA？: 92.95

MolLogP？: -2.4767

Number of H-Donors: 5

Number of H-Acceptors: 5

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Agrobacterium rhizogenes	Agrobacterium rhizogenes	Activity	nan	None	10.1021/np960409v
Agrobacterium tumefaciens	Agrobacterium tumefaciens	Activity	nan	None	10.1021/np960409v
Aspergillus niger	Alpha-galactosidase	Inhibition	50.0	%	10.1021/np50120a009
Homo sapiens	Beta-glucocerebrosidase	Activity	68.0	%	10.1016/j.bmc.2014.02.057
Homo sapiens	Beta-glucocerebrosidase	FC	1.7	None	10.1016/j.bmc.2014.02.057
Homo sapiens	Beta-glucocerebrosidase	IC50	1000.0	nM	10.1016/j.bmcl.2010.12.106
Homo sapiens	Beta-glucocerebrosidase	IC50	5100.0	nM	10.1016/j.bmc.2014.02.057
Homo sapiens	Beta-glucocerebrosidase	Ki	3800.0	nM	10.1016/j.bmc.2014.02.057
Medicago sativa	Medicago sativa	Activity	12.0	%	10.1021/np960409v
Medicago sativa	Medicago sativa	Activity	37.0	%	10.1021/np960409v
Medicago sativa	Medicago sativa	Activity	40.0	%	10.1021/np960409v
Medicago sativa	Medicago sativa	Activity	46.0	%	10.1021/np960409v
Medicago sativa	Medicago sativa	Inhibition	50.0	%	10.1021/np960409v
Sinorhizobium meliloti	Sinorhizobium meliloti	Activity	nan	None	10.1021/np960409v
None	Unchecked	Inhibition	50.0	%	10.1021/np50120a009
None	Unchecked	Ki	4000.0	nM	10.1021/np960409v
None	Unchecked	Ki	7000.0	nM	10.1021/np960409v