Osmaronin

Details

• Internal ID: 9f4e62a1-a2d1-4c7d-9cf3-742e347f5324
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
• SMILES (Canonical): CC(=CC#N)COC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C/C(=C/C#N)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C11H17NO6/c1-6(2-3-12)5-17-11-10(16)9(15)8(14)7(4-13)18-11/h2,7-11,13-16H,4-5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1
• InChI Key: DAVUWBZDLSJMFA-GMLQCYRESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇NO₆
• Molecular Weight: 259.26 g/mol
• Exact Mass: 259.10558726 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -1.60

Synonyms

• (Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
• 160551-60-0
• CHEBI:173851
• DTXSID501206472
• (2Z)-4-(beta-D-Glucopyranosyloxy)-3-methyl-2-butenenitrile

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	94.43%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.70%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.43%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	85.85%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.53%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.23%	96.00%
CHEMBL3589	P55263	Adenosine kinase	82.77%	98.05%

Plants that contains it

• Hordeum vulgare
• Oemleria cerasiformis

Cross-Links

• PubChem: 11032594
• LOTUS: LTS0112934
• wikiData: Q104403150