(2S)-2-hydroxy-4-methyl-1-[(2S)-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]-2H-pyrrol-5-one

Details

• Internal ID: 710220f2-f13f-4290-b8a7-dc4aa4c08c6d
• Taxonomy: Organoheterocyclic compounds > Pyrrolines
• IUPAC Name: (2S)-2-hydroxy-4-methyl-1-[(2S)-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]-2H-pyrrol-5-one
• SMILES (Canonical): CC1=CC(NC1=O)N2C(C=C(C2=O)C)O
• SMILES (Isomeric): CC1=C[C@@H](NC1=O)N2[C@H](C=C(C2=O)C)O
• InChI: InChI=1S/C10H12N2O3/c1-5-3-7(11-9(5)14)12-8(13)4-6(2)10(12)15/h3-4,7-8,13H,1-2H3,(H,11,14)/t7-,8-/m0/s1
• InChI Key: NRRUIDNYDPVJEP-YUMQZZPRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂O₃
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.08479225 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: -0.40

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
CHEMBL2581	P07339	Cathepsin D	91.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.07%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.80%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.16%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.73%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.69%	94.45%

Plants that contains it

• Lilium candidum

Cross-Links

• PubChem: 163027269
• LOTUS: LTS0136088
• wikiData: Q105184787