6-Deoxy-DMDP

Details

• Internal ID: 681e19f3-49ba-4a75-ab34-b2a26808c268
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines
• IUPAC Name: (2R,3R,4R,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-KVTDHHQDSA-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

• 147060-64-8
• 6-Deoxy-DMDP
• (2R,3R,4R,5R)-2-(HYDROXYMETHYL)-5-METHYLPYRROLIDINE-3,4-DIOL
• 2,5-imino-1,2,5-trideoxy-D-mannitol
• SCHEMBL2437315
• BDBM50242267
• AKOS006350917
• (2r,3r,4r,5r)-2-methyl-5-(hydroxymethyl)pyrrolidine-3,4-diol

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: 10057640
• NPASS: NPC57846
• ChEMBL: CHEMBL443158
• LOTUS: LTS0015507
• wikiData: Q105352708