2-hydroxyethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

Details

• Internal ID: d5592fd0-11ea-4435-8a77-a1de1a498a0c
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: 2-hydroxyethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCCO
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OCCO
• InChI: InChI=1S/C14H18O6/c1-17-11-8-10(4-5-13(16)20-7-6-15)9-12(18-2)14(11)19-3/h4-5,8-9,15H,6-7H2,1-3H3/b5-4+
• InChI Key: ILJWQZPOVCBREW-SNAWJCMRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₆
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.11033829 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 1.40

Synonyms

There are no found synonyms.

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	96.27%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.41%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.06%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.44%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.37%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.27%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.30%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.38%	94.45%

Plants that contains it

• Oxalis pes-caprae

Cross-Links

• PubChem: 23656640
• LOTUS: LTS0165409
• wikiData: Q105115230