(3R,5R)-3,5-dihydroxy-1-[(2R)-3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrrolidin-2-one

Details

• Internal ID: d12828a1-4627-4ee6-84bc-dd916481932a
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: (3R,5R)-3,5-dihydroxy-1-[(2R)-3-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrrolidin-2-one
• SMILES (Canonical): C1C=C(C(O1)N2C(CC(C2=O)O)O)CO
• SMILES (Isomeric): C1C=C([C@@H](O1)N2[C@@H](C[C@H](C2=O)O)O)CO
• InChI: InChI=1S/C9H13NO5/c11-4-5-1-2-15-9(5)10-7(13)3-6(12)8(10)14/h1,6-7,9,11-13H,2-4H2/t6-,7-,9-/m1/s1
• InChI Key: UQDNRNARHGVYKC-ZXFLCMHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃NO₅
• Molecular Weight: 215.20 g/mol
• Exact Mass: 215.07937252 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: -2.40

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	93.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.32%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.80%	97.09%
CHEMBL1978	P11511	Cytochrome P450 19A1	87.28%	91.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.55%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.66%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.31%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.48%	98.46%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.29%	94.45%

Plants that contains it

• Hemerocallis fulva

Cross-Links

• PubChem: 162926368
• LOTUS: LTS0191254
• wikiData: Q105277179