5-Oxo-4-(2,3,4-trihydroxyoxolan-2-yl)pyrrolidine-2-carboxylic acid

Details

• Internal ID: 843b58d4-15d8-445b-9fa1-8e33255ce1a3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: 5-oxo-4-(2,3,4-trihydroxyoxolan-2-yl)pyrrolidine-2-carboxylic acid
• SMILES (Canonical): C1C(C(=O)NC1C(=O)O)C2(C(C(CO2)O)O)O
• SMILES (Isomeric): C1C(C(=O)NC1C(=O)O)C2(C(C(CO2)O)O)O
• InChI: InChI=1S/C9H13NO7/c11-5-2-17-9(16,6(5)12)3-1-4(8(14)15)10-7(3)13/h3-6,11-12,16H,1-2H2,(H,10,13)(H,14,15)
• InChI Key: ZFMUVQSKECLHAK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃NO₇
• Molecular Weight: 247.20 g/mol
• Exact Mass: 247.06920175 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: -3.00

Synonyms

There are no found synonyms.

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	94.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.54%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.12%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.85%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.28%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.64%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.62%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	82.40%	83.82%
CHEMBL299	P17252	Protein kinase C alpha	80.30%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.11%	95.56%

Plants that contains it

• Rumex obtusifolius

Cross-Links

• PubChem: 162928959
• LOTUS: LTS0130510
• wikiData: Q105374453