2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol

Details

• Internal ID: f44d102f-d3ae-440e-aace-c4044928bcac
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: 2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol
• SMILES (Canonical): CN1CC(C(C(C1CO)O)O)O
• SMILES (Isomeric): CN1CC(C(C(C1CO)O)O)O
• InChI: InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2-3H2,1H3
• InChI Key: AAKDPDFZMNYDLR-UHFFFAOYSA-N
• Popularity: 48 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₅NO₄
• Molecular Weight: 177.20 g/mol
• Exact Mass: 177.10010796 g/mol
• Topological Polar Surface Area (TPSA): 84.20 Ų
• XlogP: -1.90

Synonyms

• 2-(hydroxymethyl)-1-methylpiperidine-3,4,5-triol
• CHEMBL418746
• N-Methylmoranolin
• 1,5-Dideoxy-1,5-imino-1-methyl-D-sorbitol
• MeDNJ
• N-Methyl-DNJ
• NMDNJ
• N-Methyldesoxynojirimycin
• MOR 14;N-Methyl-1-deoxynojirimycin;N-Methylmoranolin
• Lopac0_000773
• 2-(Hydroxymethyl)-1-methyl-3,4,5-piperidinetriol
• SCHEMBL11159128
• AAKDPDFZMNYDLR-UHFFFAOYSA-N
• CHEBI:166564
• HMS3261I17
• Tox21_500368
• BDBM50076963
• AKOS030240812
• CCG-204858
• LP00368
• SDCCGSBI-0050751.P002
• NCGC00015651-02
• NCGC00261053-01
• 1,5-dideoxy-1,5-(methylimino)-d-glucitol
• FT-0671655
• M 1777
• 1,5-Dideoxy-1,5-(methylimino)-D-glucitol, 9CI
• 2-Hydroxymethyl-1-methyl-piperidine-3,4,5-triol
• SR-01000075982
• 2-hydroxymethyl-3,4,5-trihydroxy-N-methylpiperidine
• SR-01000075982-1
• (3R,5R)-2-Hydroxymethyl-1-methyl-piperidine-3,4,5-triol

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.77%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.74%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.33%	97.09%

Plants that contains it

• Morus alba

Cross-Links

• PubChem: 4381
• LOTUS: LTS0114981
• wikiData: Q104907982