3,5-Dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one

Details

• Internal ID: 382dbed2-e1ee-4731-bd12-9c034d3a47ca
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: 3,5-dihydroxy-1-(3-methyl-2,5-dihydrofuran-2-yl)pyrrolidin-2-one
• SMILES (Canonical): CC1=CCOC1N2C(CC(C2=O)O)O
• SMILES (Isomeric): CC1=CCOC1N2C(CC(C2=O)O)O
• InChI: InChI=1S/C9H13NO4/c1-5-2-3-14-9(5)10-7(12)4-6(11)8(10)13/h2,6-7,9,11-12H,3-4H2,1H3
• InChI Key: DEFSJMDKJOFVBS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃NO₄
• Molecular Weight: 199.20 g/mol
• Exact Mass: 199.08445790 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: -1.20

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	90.89%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL1978	P11511	Cytochrome P450 19A1	86.09%	91.76%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.28%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.96%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.79%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.54%	90.71%
CHEMBL1871	P10275	Androgen Receptor	81.53%	96.43%
CHEMBL2581	P07339	Cathepsin D	80.40%	98.95%

Plants that contains it

• Hemerocallis fulva

Cross-Links

• PubChem: 14779024
• LOTUS: LTS0022108
• wikiData: Q104977161