2,5-Imino-2,5,6-Trideoxy-D-Manno-Heptitol

Details

• Internal ID: 14dd2c8c-88de-4ae6-bb35-e6f805f5f207
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines
• IUPAC Name: (2R,3R,4R,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
• InChI: InChI=1S/C7H15NO4/c9-2-1-4-6(11)7(12)5(3-10)8-4/h4-12H,1-3H2/t4-,5-,6-,7-/m1/s1
• InChI Key: AGFACLQFIYFFOI-DBRKOABJSA-N
• Popularity: 4 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): 93.00 Ų
• XlogP: -2.00

Synonyms

• RefChem:83015
• (2R,3R,4R,5R)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
• CHEMBL407337
• SCHEMBL2437378
• BDBM50234571
• PD180175

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
CHEMBL5272	P35573	Glycogen debranching enzyme	11000 nM	IC50	PMID: 20303767

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.76%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.33%	97.25%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	84.60%	94.55%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.55%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	81.46%	95.93%

Plants that contains it

• Hyacinthus orientalis

Cross-Links

• PubChem: 10374978
• NPASS: NPC116377
• ChEMBL: CHEMBL407337
• LOTUS: LTS0069615
• wikiData: Q104911724