Methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Details

• Internal ID: 1a700ad6-6fa8-43d7-8d1a-db8b86a371cd
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C=CC(=O)OC
• InChI: InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3
• InChI Key: KLXHCGFNNUQTEY-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 2.10

Synonyms

• Methyl 3-(3,4,5-trimethoxyphenyl)-2-propenoate; NSC 648088
• CHEBI:181127
• AKOS030228166
• NCI60_016677
• 3-(3,4,5-trimethoxyphenyl)-2-propenoic acid methyl ester

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.30%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.24%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.12%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.37%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.01%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	82.16%	90.20%
CHEMBL2535	P11166	Glucose transporter	80.76%	98.75%

Plants that contains it

• Aragoa lucidula
• Hedysarum polybotrys
• Peperomia oreophila
• Piper macropiper
• Piper swartzianum
• Piper tuberculatum

Cross-Links

• PubChem: 146047
• LOTUS: LTS0091546
• wikiData: Q104170405