2-hydroxyethyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: c823be15-7f5f-4246-b9a3-dba8f91af41f
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: 2-hydroxyethyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OCCO)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C\C(=O)OCCO)O
• InChI: InChI=1S/C11H12O4/c12-7-8-15-11(14)6-3-9-1-4-10(13)5-2-9/h1-6,12-13H,7-8H2/b6-3-
• InChI Key: RBPFUQFYWYCYPN-UTCJRWHESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.10

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.06%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.36%	91.11%
CHEMBL3194	P02766	Transthyretin	92.03%	90.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	91.07%	89.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.71%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.90%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.27%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	85.97%	98.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.81%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.62%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.68%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.01%	93.10%

Plants that contains it

• Aristolochia cucurbitifolia

Cross-Links

• PubChem: 10512539
• LOTUS: LTS0161184
• wikiData: Q105233246