Ruberpyrrole

Details

• Internal ID: 61524d10-5b05-41cf-89ce-7fdd7bcb36a5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: 3-[5-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoic acid
• InChI: InChI=1S/C12H15NO6/c1-18-10(16)5-8-7(3-4-9(14)15)6-13-11(8)12(17)19-2/h6,13H,3-5H2,1-2H3,(H,14,15)
• InChI Key: HIARXNDFUNZRAY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅NO₆
• Molecular Weight: 269.25 g/mol
• Exact Mass: 269.08993720 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 0.40

Synonyms

• 3-[5-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl]propanoic acid
• 3-(5-methoxycarbonyl-4-(2-methoxy-2-oxoethyl)-1H-pyrrol-3-yl)propanoic acid
• RefChem:180161
• CHEBI:210396
• 3-(4-(2-methoxy-2-oxoethyl)-5-(methoxycarbonyl)-1h-pyrrol-3-yl)propanoic acid

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	95.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	94.66%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.20%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	86.83%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.45%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.32%	85.14%
CHEMBL4208	P20618	Proteasome component C5	84.22%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.08%	86.33%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	82.07%	95.55%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139592983
• LOTUS: LTS0235645
• wikiData: Q105028731