Ethyl ferulate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Ethyl ferulate
Accession Number
DB11285
Type
Small Molecule
Groups
Approved, Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Ethyl 4'-hydroxy-3'-methoxycinnamate
Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing End
SnowberryEthyl ferulate (.6 g/10g) + Kaempferia galanga root (.7 g/10g) + Larix sibirica wood (.3 g/10g) + Zinc oxide (2.2 g/10g)CreamTopicalSnowberry New Zealand Ltd2013-04-01Not applicableUs
SnowberryEthyl ferulate (.7 g/10g) + Kaempferia galanga root (.7 g/10g) + Larix sibirica wood (.3 g/10g) + Zinc oxide (1.6 g/10g)CreamTopicalSnowberry New Zealand Ltd2013-04-01Not applicableUs
Categories
UNII
5B8915UELW
CAS number
4046-02-0
Weight
Average: 222.2372
Monoisotopic: 222.089208936
Chemical Formula
C12H14O4
InChI Key
ATJVZXXHKSYELS-FNORWQNLSA-N
InChI
InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+
IUPAC Name
ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OCC

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Additional Data Available
Adverse Effects

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Additional Data Available
Contraindications

Structured data covering drug contraindications. Each contraindication describes a scenario in which the drug is not to be used. Includes restrictions on co-administration, contraindicated populations, and more.

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Additional Data Available
Blackbox Warnings

Structured data representing warnings from the black box section of drug labels. These warnings cover important and dangerous risks, contraindications, or adverse effects.

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Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
643791
BindingDB
50297424
ChEMBL
CHEMBL286796
HET
ZYC
PDB Entries
3pfb / 3qm1

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
FormRouteStrength
CreamTopical
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.328 mg/mLALOGPS
logP2.6ALOGPS
logP2.41ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.87ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.02 m3·mol-1ChemAxon
Polarizability23.57 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Cinnamic acids and derivatives
Sub Class
Hydroxycinnamic acids and derivatives
Direct Parent
Coumaric acids and derivatives
Alternative Parents
Cinnamic acid esters / Methoxyphenols / Styrenes / Phenoxy compounds / Methoxybenzenes / Anisoles / Fatty acid esters / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Enoate esters
show 4 more
Substituents
Coumaric acid or derivatives / Cinnamic acid ester / Methoxyphenol / Phenoxy compound / Anisole / Methoxybenzene / Phenol ether / Styrene / 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on December 03, 2015 09:52 / Updated on June 04, 2019 07:18