2-formyl-5-hydroxymethyl-N-isobutylpyrrole

Details

• Internal ID: 55feada2-63da-4a5a-8c66-a2e20ff19312
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes
• IUPAC Name: 5-(hydroxymethyl)-1-(2-methylpropyl)pyrrole-2-carbaldehyde
• InChI: InChI=1S/C10H15NO2/c1-8(2)5-11-9(6-12)3-4-10(11)7-13/h3-4,6,8,13H,5,7H2,1-2H3
• InChI Key: KRUIYHHWGBWCLH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅NO₂
• Molecular Weight: 181.23 g/mol
• Exact Mass: 181.110278721 g/mol
• Topological Polar Surface Area (TPSA): 42.20 Ų
• XlogP: 0.90

Synonyms

• KRUIYHHWGBWCLH-UHFFFAOYSA-N
• 2-formyl-5-hydroxymethyl-N-isobutylpyrrole
• 1-isobutyl-2-formyl-5-hydroxymethylpyrrole

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	96.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.86%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.02%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.61%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.48%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.28%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.12%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.38%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 91748315
• LOTUS: LTS0083104
• wikiData: Q105145239