2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-(4-hydroxyphenyl)ethyl ester, (E)-; 4-Hydroxyphenethyl trans-ferulate

Details

• Internal ID: 096b6aa6-8936-4a9e-b179-46b51c549756
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=C(C=C2)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=C(C=C2)O)O
• InChI: InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3
• InChI Key: JMSFLLZUCIXALN-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₅
• Molecular Weight: 314.30 g/mol
• Exact Mass: 314.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.40

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3594	Q16790	Carbonic anhydrase IX	810 nM	Ki	via Super-PRED
CHEMBL4789	P35218	Carbonic anhydrase VA	810 nM	Ki	via Super-PRED
CHEMBL3969	Q9Y2D0	Carbonic anhydrase VB	670 nM	Ki	via Super-PRED
CHEMBL3025	P23280	Carbonic anhydrase VI	770 nM	Ki	via Super-PRED
CHEMBL2326	P43166	Carbonic anhydrase VII	620 nM	Ki	via Super-PRED
CHEMBL3510	Q9ULX7	Carbonic anhydrase XIV	720 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.80%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.73%	91.11%
CHEMBL3194	P02766	Transthyretin	95.72%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.20%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.81%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.86%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.32%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.25%	98.75%
CHEMBL4208	P20618	Proteasome component C5	86.33%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.88%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.65%	96.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.10%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.35%	89.00%

Plants that contains it

• Angelica sinensis
• Chaerophyllum hirsutum
• Coriandrum sativum
• Glehnia littoralis
• Hansenia forbesii
• Heracleum maximum
• Oenanthe javanica
• Sida spinosa

Cross-Links

• PubChem: 20979927
• LOTUS: LTS0196798
• wikiData: Q105131627