2-[3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]butanedioic acid

Details

• Internal ID: 1e9c8478-0c58-4c87-b0af-5e8bfd80826c
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: 2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]butanedioic acid
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC(CC(=O)O)C(=O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)
• InChI Key: DUDGAPSRYCQPBG-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₉
• Molecular Weight: 340.28 g/mol
• Exact Mass: 340.07943208 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 0.90

Synonyms

• 2-[3-(4-Hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]butanedioic 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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.40%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.05%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.25%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.36%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.53%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	90.20%	90.20%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.49%	89.00%
CHEMBL3194	P02766	Transthyretin	84.02%	90.71%

Plants that contains it

• Arabidopsis thaliana
• Brassica napus

Cross-Links

• PubChem: 53779314
• LOTUS: LTS0119068
• wikiData: Q104989173