Details of the Drug

General Information of Drug (ID: DMMBA70)

Drug Name

CALYSTEGINE B2

Synonyms

Calystegine B2; (1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL; 8-Aza-bicyclo[3.2.1]octane-1,2,3,4-tetraol; (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol; 127414-85-1; CGB; Calystegine B(2); 2cbv; 1,2,3,4-Tetrahydroxy-nor-tropane; CID124434; SCHEMBL2435745; CHEMBL526330; BDBM36389; MolPort-006-169-861; ZINC12504453; (2-endo,3-exo,4-endo)-8-Azabicyclo(3.2.1)octane-1,2,3,4-tetrol; AKOS030531595; DB04658; LS-190985; W-200999; 8-Aza-bicyclo[3.2.1]octane-1,2,3,4-tetraol, 14

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

175.18

Logarithm of the Partition Coefficient (xlogp)

-2.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C7H13NO4
IUPAC Name: (1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
Canonical SMILES: C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O
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

Cross-matching ID

PubChem CID: 124434
CAS Number: 127414-85-1
DrugBank ID: DB04658
TTD ID: D0S4DV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Alpha-galactosidase A (GLA)	TTIS03D	AGAL_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Identification of the glycosidase inhibitors swainsonine and calystegine B2 in Weir vine (Ipomoea sp. Q6 [aff. calobra]) and correlation with toxicity. J Nat Prod. 1995 Jun;58(6):878-86.