[2-(3-hydroxy-5-methoxy-2-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate

Details

• Internal ID: bf90cf92-afff-4886-8ea1-ec546b960c2c
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives
• IUPAC Name: [2-(3-hydroxy-5-methoxy-2-oxopyrrolidin-1-yl)-2,5-dihydrofuran-3-yl]methyl 1H-pyrrole-2-carboxylate
• SMILES (Canonical): COC1CC(C(=O)N1C2C(=CCO2)COC(=O)C3=CC=CN3)O
• SMILES (Isomeric): COC1CC(C(=O)N1C2C(=CCO2)COC(=O)C3=CC=CN3)O
• InChI: InChI=1S/C15H18N2O6/c1-21-12-7-11(18)13(19)17(12)14-9(4-6-22-14)8-23-15(20)10-3-2-5-16-10/h2-5,11-12,14,16,18H,6-8H2,1H3
• InChI Key: XXNXFWDNPYKFDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈N₂O₆
• Molecular Weight: 322.31 g/mol
• Exact Mass: 322.11648630 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -0.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.80%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.39%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.09%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.45%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.99%	97.28%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.82%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.60%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.51%	97.25%

Plants that contains it

• Brachystemma calycinum

Cross-Links

• PubChem: 21672075
• LOTUS: LTS0208749
• wikiData: Q105344121