Ethyl ferulate
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Ethyl ferulate
- DrugBank Accession Number
- DB11285
- Background
Not Available
- Type
- Small Molecule
- Groups
- Approved, Experimental
- Structure
- Weight
- Average: 222.2372
Monoisotopic: 222.089208936 - Chemical Formula
- C12H14O4
- Synonyms
- Ethyl 4'-hydroxy-3'-methoxycinnamate
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Mixture Products
Name Ingredients Dosage Route Labeller Marketing Start Marketing End Region Image Snowberry Ethyl 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) Cream Topical Snowberry New Zealand Ltd 2013-04-01 2013-12-31 US Snowberry Ethyl 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) Cream Topical Snowberry New Zealand Ltd 2013-04-01 2013-12-31 US
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
- External Links
- ChemSpider
- 643791
- BindingDB
- 50297424
- 1420983
- ChEMBL
- CHEMBL286796
- ZINC
- ZINC000000160496
- PDBe Ligand
- ZYC
- PDB Entries
- 3pfb / 3qm1 / 7xri
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Cream Topical - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.328 mg/mL ALOGPS logP 2.6 ALOGPS logP 2.41 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 9.87 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 55.76 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 61.02 m3·mol-1 Chemaxon Polarizability 23.57 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-2900000000-6dea8a45bf88f6603004 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00du-0950000000-4ff0702ba4043b4ef281 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0095-3940000000-92ebfa6d2268be1667a4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00li-1900000000-ea3c9c979cc951215afd Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00l2-1900000000-ecd953de772f0b57b0e0 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00li-0900000000-1467f1eb771b1677d7d3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ug4-2900000000-27697ac8c7cf18498ef2 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.7174717 predictedDarkChem Lite v0.1.0 [M-H]- 151.03435 predictedDeepCCS 1.0 (2019) [M+H]+ 167.4573717 predictedDarkChem Lite v0.1.0 [M+H]+ 153.4122 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.4224717 predictedDarkChem Lite v0.1.0 [M+Na]+ 160.10486 predictedDeepCCS 1.0 (2019)
Drug created at December 03, 2015 16:52 / Updated at June 12, 2020 16:53