(S)-1-(beta-D-Glucopyranosyloxy)-2-cyclopentene-1-carbonitrile

Details

• Internal ID: c83104b9-5854-412c-b119-c0d192d36a6c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides
• IUPAC Name: 1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-ene-1-carbonitrile
• SMILES (Canonical): C1CC(C=C1)(C#N)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1CC(C=C1)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C12H17NO6/c13-6-12(3-1-2-4-12)19-11-10(17)9(16)8(15)7(5-14)18-11/h1,3,7-11,14-17H,2,4-5H2/t7-,8-,9+,10-,11+,12?/m1/s1
• InChI Key: HBCFZAXOSTUEHA-NDGJQHBWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₆
• Molecular Weight: 271.27 g/mol
• Exact Mass: 271.10558726 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -1.20

Synonyms

• 34323-06-3
• DTXSID30955877
• (S)-1-(beta-D-Glucopyranosyloxy)-2-cyclopentene-1-carbonitrile
• 2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-, (S)-
• 1-(Hexopyranosyloxy)cyclopent-2-ene-1-carbonitrile

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	97.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.49%	97.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	91.16%	95.83%
CHEMBL226	P30542	Adenosine A1 receptor	90.19%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	89.57%	90.17%
CHEMBL1871	P10275	Androgen Receptor	82.42%	96.43%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.53%	86.92%

Plants that contains it

• Adenia globosa
• Malesherbia angustisecta
• Passiflora foetida
• Passiflora suberosa
• Passiflora tetrandra
• Turnera ulmifolia

Cross-Links

• PubChem: 56842796
• LOTUS: LTS0269796
• wikiData: Q82935662