(2S,3S,4S,5R)-2-(Hydroxymethyl)-5-methylpyrrolidine-3,4-diol

Details

• Internal ID: 5f6878c2-46d9-45e7-ad95-ed2a5caa0c5a
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines
• IUPAC Name: (2S,3S,4S,5R)-2-(hydroxymethyl)-5-methylpyrrolidine-3,4-diol
• SMILES (Canonical): CC1C(C(C(N1)CO)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H]([C@@H](N1)CO)O)O
• InChI: InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(2-8)7-3/h3-10H,2H2,1H3/t3-,4+,5+,6+/m1/s1
• InChI Key: YRBKDBZXOAEMOT-VANKVMQKSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₃
• Molecular Weight: 147.17 g/mol
• Exact Mass: 147.08954328 g/mol
• Topological Polar Surface Area (TPSA): 72.70 Ų
• XlogP: -1.30

Synonyms

• 330594-46-2
• (2S,3S,4S,5R)-2-(Hydroxymethyl)-5-methylpyrrolidine-3,4-diol
• 2,5-Imino-1,2,5-trideoxy-L-glucitol
• SCHEMBL1650553
• BDBM50242268
• AKOS006353866

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	94.07%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.53%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.75%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	84.25%	97.79%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	82.65%	94.55%
CHEMBL2581	P07339	Cathepsin D	82.34%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	80.49%	95.93%

Plants that contains it

• Angylocalyx pynaertii

Cross-Links

• PubChem: 12085983
• NPASS: NPC30126
• ChEMBL: CHEMBL502230
• LOTUS: LTS0153438
• wikiData: Q105352710