2-(Hydroxymethyl)piperidine-3,4,5-triol

Details

• Internal ID: 5a0bf011-132c-4292-a10c-15044c08ebf2
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: 2-(hydroxymethyl)piperidine-3,4,5-triol
• SMILES (Canonical): C1C(C(C(C(N1)CO)O)O)O
• SMILES (Isomeric): C1C(C(C(C(N1)CO)O)O)O
• InChI: InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2
• InChI Key: LXBIFEVIBLOUGU-UHFFFAOYSA-N
• Popularity: 26 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₄
• Molecular Weight: 163.17 g/mol
• Exact Mass: 163.08445790 g/mol
• Topological Polar Surface Area (TPSA): 93.00 Ų
• XlogP: -2.30

Synonyms

• 70956-02-4
• 2-hydroxymethyl-3,4,5-trihydroxypiperidine
• 1oim
• Antibiotic S-GI
• 1-Deoxy-Nojirimycin
• Duvoglustat (hydrochloride)
• Migalasta
• MFCD00063474
• Lopac0_000444
• CHEMBL11510
• SCHEMBL2163281
• SCHEMBL19628194
• SCHEMBL21104989
• 1-Deoxygalactonojirimycin (DGJ)
• DTXSID50864871
• LXBIFEVIBLOUGU-UHFFFAOYSA-N
• BDBM113762
• HMS3865G03
• BCP08136
• BCP15236
• NOJ
• CCG-204536
• SB47592
• SDCCGSBI-0050429.P002
• NCGC00015383-02
• NCGC00015383-03
• NCGC00162154-01
• LS-13202
• NCI60_020666
• PD056777
• SY032317
• DUVOGLUSTAT; Moranoline; deoxynojirimycin
• 1,5-Dideoxy-1,5-imino-D-glucitol, 9CI
• FT-0665842
• FT-0694346
• Duvoglustat pound>>BAY-h-5955 pound>>D-1-Deoxynojirimycin pound>>1-dNM pound>>Moranoline

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
CHEMBL2524	P06280	Alpha-galactosidase A	13 nM	IC50	via Super-PRED
CHEMBL2608	P10253	Lysosomal alpha-glucosidase	82.3 nM; 36.6 nM	Potency; Potency	via Super-PRED; via Super-PRED
CHEMBL2074	O43451	Maltase-glucoamylase	40 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.10%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.70%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.39%	96.09%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	90.52%	94.55%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.89%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.83%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	82.32%	95.93%

Plants that contains it

• Adenophora triphylla var. japonica
• Angylocalyx pynaertii
• Commelina communis
• Dorstenia psilurus
• Lonchocarpus sericeus
• Morus alba

Cross-Links

• PubChem: 1374
• LOTUS: LTS0029077
• wikiData: Q105158746