Meleic acid monomethyl ester

Details

• Internal ID: 141645d7-5e7d-44b4-a268-96234a1db859
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 4-methoxy-4-oxobut-2-enoic acid
• SMILES (Canonical): COC(=O)C=CC(=O)O
• SMILES (Isomeric): COC(=O)C=CC(=O)O
• InChI: InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)
• InChI Key: NKHAVTQWNUWKEO-UHFFFAOYSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₆O₄
• Molecular Weight: 130.10 g/mol
• Exact Mass: 130.02660867 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.40

Synonyms

• MFCD00045905
• MFCD00063174
• Meleic acid monomethyl ester
• 2-Butenedioic acid methyl ester
• CHEMBL4577612
• DTXSID50859787
• AKOS030228471
• (Z)-4-Methoxy-4-oxo-2-butenoic Acid
• SY039225
• SY107858
• FT-0628119
• FT-0668592

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3785	Q8TDS4	Hydroxycarboxylic acid receptor 2	180 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.59%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.53%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.18%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.13%	99.17%

Plants that contains it

• Maclura cochinchinensis
• Rothmannia longiflora
• Tagetes minuta

Cross-Links

• PubChem: 61799
• LOTUS: LTS0191084
• wikiData: Q83129032