(3R,5R)-5-hydroxy-3-methoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one

Details

• Internal ID: 6af98cd7-1681-4a02-9667-a20c4d2cea3c
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: (3R,5R)-5-hydroxy-3-methoxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one
• SMILES (Canonical): CC1=CCOC1N2C(CC(C2=O)OC)O
• SMILES (Isomeric): CC1=CCOC1N2[C@@H](C[C@H](C2=O)OC)O
• InChI: InChI=1S/C10H15NO4/c1-6-3-4-15-10(6)11-8(12)5-7(14-2)9(11)13/h3,7-8,10,12H,4-5H2,1-2H3/t7-,8-,10?/m1/s1
• InChI Key: OLEANCUQCIYNEG-SZBHIRRCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅NO₄
• Molecular Weight: 213.23 g/mol
• Exact Mass: 213.10010796 g/mol
• Topological Polar Surface Area (TPSA): 59.00 Ų
• XlogP: -0.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.37%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.79%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.00%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.17%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.87%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.11%	94.00%
CHEMBL1871	P10275	Androgen Receptor	83.50%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.41%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.14%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.31%	97.14%

Plants that contains it

• Hemerocallis fulva

Cross-Links

• PubChem: 101588713
• LOTUS: LTS0125494
• wikiData: Q104402903