Deoxygalactonojirimycin, Hydrochloride

Details

• Internal ID: 76719552-b1e6-4a1e-9bf4-614e4e6e36dd
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: 2-(hydroxymethyl)piperidine-3,4,5-triol;hydrochloride
• SMILES (Canonical): C1C(C(C(C(N1)CO)O)O)O.Cl
• SMILES (Isomeric): C1C(C(C(C(N1)CO)O)O)O.Cl
• InChI: InChI=1S/C6H13NO4.ClH/c8-2-3-5(10)6(11)4(9)1-7-3;/h3-11H,1-2H2;1H
• InChI Key: ZJIHMALTJRDNQI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄ClNO₄
• Molecular Weight: 199.63 g/mol
• Exact Mass: 199.0611356 g/mol
• Topological Polar Surface Area (TPSA): 93.00 Ų
• XlogP: 0.00

Synonyms

• 355138-93-1
• 3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, hydrochloride (1:1), (2S,3R,4R,5S)-
• Deoxygalactonojirimycin, Hydrochloride
• NSC658776
• CHEMBL1489392
• 1219134-37-8
• D-Galactitol,5-dideoxy-1,5-imino
• Tox21_500444
• CCG-221748
• LP00444
• NSC-658776
• SB17422
• SB18975
• NCGC00093860-01
• NCGC00261129-01
• LS-13210
• PD015371
• EU-0100444
• D 9305
• SR-01000075843
• SR-01000075843-1
• DNM; 1,5-Dideoxy-1,5-imino-D-sorbitol hydrochloride

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2608	P10253	Lysosomal alpha-glucosidase	199.5 nM; 281.8 nM; 199.5 nM	Potency; Potency; Potency	via CMAUP; via CMAUP; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.42%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.62%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.82%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.34%	97.25%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	88.14%	94.55%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.11%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.49%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.74%	96.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.11%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.56%	95.93%

Plants that contains it

• Morus alba
• Morus indica
• Taxillus chinensis

Cross-Links

• PubChem: 377339
• NPASS: NPC150680
• ChEMBL: CHEMBL1489392