(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol

Details

• Internal ID: 5a572bb6-b93e-4cf9-aa7c-81c23f0afa47
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol
• SMILES (Canonical): C(C1C(C(C(C(N1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@H]([C@H](N1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C13H25NO10/c15-1-4-7(17)10(20)8(18)5(14-4)3-23-13-12(22)11(21)9(19)6(2-16)24-13/h4-22H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-,13-/m1/s1
• InChI Key: VCIPQQCYKMORDY-KBYFLBCBSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₅NO₁₀
• Molecular Weight: 355.34 g/mol
• Exact Mass: 355.14784599 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: -4.60

Synonyms

• PUGMWU0AL6
• UNII-PUGMWU0AL6
• CHEMBL478209
• 104343-33-1
• MDL-25637
• NSC630254
• Mdl 25637
• .BETA.-D-GLUCOPYRANOSIDE, ((2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)-2-PIPERIDINYL)METHYL
• .beta.-D-glucopyranoside, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-piperidinyl]methyl
• 7-O-b-D-Glucopyranosyl-a-homonojirimycin
• (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]piperidine-3,4,5-triol
• SCHEMBL305712
• BDBM50263042
• PD183164
• 7-O-.BETA.-D-GLUCOPYRANOSYL-.ALPHA.-HOMONOJIRIMYCIN
• 2,6-Dideoxy-2,6-imino-7-O-(beta-D-glucopyranosyl)-D-glycero-L-gulo-heptitol
• 2,6-DIDEOXY-2,6-IMINO-7-O-.BETA.-D-GLUCOPYRANOSYL-D-GLYCERO-L-GULO-HEPTITOL
• D-glycero-L-gulo-Heptitol, 2,6-dideoxy-7-O-beta-D-glucopyranosyl-2,6-imino-
• (2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]piperidine-3,4,5-triol
• 2,6-Dideoxy-2,6-imino-7-O-.beta.-D-glucopyranosyl-D-glycero-L-gulo-heptitol hydrochloride hydrate

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	92.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.70%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.98%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.28%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	84.04%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.27%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	82.13%	97.79%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	80.11%	87.38%

Plants that contains it

• Commelina communis
• Lobelia sessilifolia
• Suregada glomerulata

Cross-Links

• PubChem: 457676
• LOTUS: LTS0247838
• wikiData: Q105283721