1-(2,5-Dioxopyrrolidin-3-yl)-5-(hydroxymethyl)pyrrole-2-carbaldehyde

Details

• Internal ID: b192ed4b-3009-42e5-b7e5-9a5c5ece5e9a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: 1-(2,5-dioxopyrrolidin-3-yl)-5-(hydroxymethyl)pyrrole-2-carbaldehyde
• SMILES (Canonical): C1C(C(=O)NC1=O)N2C(=CC=C2C=O)CO
• SMILES (Isomeric): C1C(C(=O)NC1=O)N2C(=CC=C2C=O)CO
• InChI: InChI=1S/C10H10N2O4/c13-4-6-1-2-7(5-14)12(6)8-3-9(15)11-10(8)16/h1-2,4,8,14H,3,5H2,(H,11,15,16)
• InChI Key: QKRKWPNZCIURPD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀N₂O₄
• Molecular Weight: 222.20 g/mol
• Exact Mass: 222.06405680 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: -1.40

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	95.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.80%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.98%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.53%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.24%	97.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.03%	88.56%
CHEMBL4208	P20618	Proteasome component C5	84.57%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.58%	93.40%
CHEMBL228	P31645	Serotonin transporter	81.15%	95.51%

Plants that contains it

• Prunus domestica

Cross-Links

• PubChem: 87970734
• LOTUS: LTS0231339
• wikiData: Q105223283