NAV

Ethyl ferulate

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

Identification

Generic Name
Ethyl ferulate
DrugBank Accession Number
DB11285
Background

Not Available

Type
Small Molecule
Groups
Approved, Experimental
Structure
3D
Similar Structures
Weight
Average: 222.2372
Monoisotopic: 222.089208936
Chemical Formula
C12H14O4
Synonyms
  • Ethyl 4'-hydroxy-3'-methoxycinnamate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
No interactions found.

Products

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Mixture Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
SnowberryEthyl ferulate (0.7 g/10g) + Kaempferia galanga root (0.7 g/10g) + Larix sibirica wood (0.3 g/10g) + Zinc oxide (1.6 g/10g)CreamTopicalSnowberry New Zealand Ltd2013-04-012013-12-31US flag
SnowberryEthyl ferulate (0.6 g/10g) + Kaempferia galanga root (0.7 g/10g) + Larix sibirica wood (0.3 g/10g) + Zinc oxide (2.2 g/10g)CreamTopicalSnowberry New Zealand Ltd2013-04-012013-12-31US flag

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Alpha,beta-unsaturated carboxylic ester / Anisole / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cinnamic acid ester
show 17 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
5B8915UELW
CAS number
4046-02-0
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

References

General References
Not Available
ChemSpider
643791
BindingDB
50297424
RxNav
1420983
ChEMBL
CHEMBL286796
ZINC
ZINC000000160496
PDBe Ligand
ZYC
PDB Entries
3pfb / 3qm1 / 7xri

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-004i-2900000000-6dea8a45bf88f6603004
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00du-0950000000-4ff0702ba4043b4ef281
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0095-3940000000-92ebfa6d2268be1667a4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00li-1900000000-ea3c9c979cc951215afd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00l2-1900000000-ecd953de772f0b57b0e0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00li-0900000000-1467f1eb771b1677d7d3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ug4-2900000000-27697ac8c7cf18498ef2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-167.7174717
predicted
DarkChem Lite v0.1.0
[M-H]-151.03435
predicted
DeepCCS 1.0 (2019)
[M+H]+167.4573717
predicted
DarkChem Lite v0.1.0
[M+H]+153.4122
predicted
DeepCCS 1.0 (2019)
[M+Na]+167.4224717
predicted
DarkChem Lite v0.1.0
[M+Na]+160.10486
predicted
DeepCCS 1.0 (2019)

Drug created at December 03, 2015 16:52 / Updated at June 12, 2020 16:53