3-[(2S)-2-hydroxy-3-methoxy-1-methyl-5-oxo-2H-pyrrol-4-yl]-4-methoxy-1-methylpyrrole-2,5-dione

Details

• Internal ID: 550a80c8-c44d-4808-8db1-1c7794bfa3a2
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Maleimides
• IUPAC Name: 3-[(2S)-2-hydroxy-3-methoxy-1-methyl-5-oxo-2H-pyrrol-4-yl]-4-methoxy-1-methylpyrrole-2,5-dione
• SMILES (Canonical): CN1C(C(=C(C1=O)C2=C(C(=O)N(C2=O)C)OC)OC)O
• SMILES (Isomeric): CN1[C@H](C(=C(C1=O)C2=C(C(=O)N(C2=O)C)OC)OC)O
• InChI: InChI=1S/C12H14N2O6/c1-13-9(15)5(7(19-3)11(13)17)6-8(20-4)12(18)14(2)10(6)16/h11,17H,1-4H3/t11-/m0/s1
• InChI Key: ORTYNVRHBHRAKL-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄N₂O₆
• Molecular Weight: 282.25 g/mol
• Exact Mass: 282.08518617 g/mol
• Topological Polar Surface Area (TPSA): 96.40 Ų
• XlogP: -1.70

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	95.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.98%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.70%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.85%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.25%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.76%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.33%	94.00%

Plants that contains it

• Speranskia tuberculata

Cross-Links

• PubChem: 162991221
• LOTUS: LTS0133886
• wikiData: Q105198447