Suprofen glucuronide

Details

• Internal ID: 5fc24cd1-fdae-44b9-94ff-7aae106901e2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides
• IUPAC Name: 3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
• SMILES (Canonical): CC(C)(CC#N)OC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CC(C)(CC#N)OC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C11H19NO6/c1-11(2,3-4-12)18-10-9(16)8(15)7(14)6(5-13)17-10/h6-10,13-16H,3,5H2,1-2H3
• InChI Key: GDSYPXWUHMRTHT-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉NO₆
• Molecular Weight: 261.27 g/mol
• Exact Mass: 261.12123733 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: -1.90

Synonyms

• Epidermin?
• 3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
• CHEBI:190074

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	94.84%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.78%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	86.28%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.71%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	83.54%	95.93%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.86%	93.65%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.79%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.76%	99.17%
CHEMBL3589	P55263	Adenosine kinase	81.45%	98.05%

Plants that contains it

• Hordeum vulgare

Cross-Links

• PubChem: 14559840
• LOTUS: LTS0076191
• wikiData: Q105006940