Acetonitrile, ((2S,3R,4S,6R)-6-(beta-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (2Z)-

Details

• Internal ID: a2911bb4-922c-484b-a79c-527ff740b466
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
• SMILES (Canonical): COC1CC(C(=CC#N)C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CO[C@H]1C[C@H](/C(=C\C#N)/[C@@H]([C@H]1OC)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10-,11+,12-,13+,14-,15+,16-/m1/s1
• InChI Key: KURSRHBVYUACKS-XGYNEUJOSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₅NO₉
• Molecular Weight: 375.37 g/mol
• Exact Mass: 375.15293138 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: -3.30

Synonyms

• 51771-52-9
• O51H15R39K
• (2Z)-2-[(2S,3R,4S,6R)-2-hydroxy-3,4-dimethoxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
• SCHEMBL161237
• UNII-O51H15R39K
• CHEBI:167987
• DTXSID901027519
• 2-(Cyanomethylene)-3-hydroxy-4,5-dimethoxycyclohexyl beta-D-glucoside
• AKOS040763670
• Acetonitrile, ((2S,3R,4S,6R)-6-(beta-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (2Z)-
• Acetonitrile, (6-(beta-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (1Z,2-alpha,3-beta,4-beta,6-beta)-
• Q2287286
• ACETONITRILE, 2-((2S,3R,4S,6R)-6-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXY-3,4-DIMETHOXYCYCLOHEXYLIDENE)-, (2Z)-

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.76%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.07%	97.09%
CHEMBL1871	P10275	Androgen Receptor	88.28%	96.43%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.83%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.85%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.60%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.39%	99.17%

Plants that contains it

• Ehretia philippinensis

Cross-Links

• PubChem: 6437384
• LOTUS: LTS0074497
• wikiData: Q2287286