Identification
- Generic Name
- Isoferulic acid
- DrugBank Accession Number
- DB07109
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Isoferulic acid (DB07109)
- Weight
- Average: 194.184
Monoisotopic: 194.057908808 - Chemical Formula
- C10H10O4
- Synonyms
- Hesperetic acid
- Isoferulic acid
- External IDs
- NSC-51987
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UO-methyltransferase Not Available Synechocystis sp. (strain PCC 6803 / Kazusa) - 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.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
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Cinnamic acids and derivatives
- Sub Class
- Hydroxycinnamic acids and derivatives
- Direct Parent
- Hydroxycinnamic acids
- Alternative Parents
- Coumaric acids and derivatives / Cinnamic acids / Methoxyphenols / Styrenes / Phenoxy compounds / Methoxybenzenes / Anisoles / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids show 5 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Benzenoid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cinnamic acid show 15 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- ferulic acids (CHEBI:27794)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- XSQ2K2G7MC
- CAS number
- 537-73-5
- InChI Key
- QURCVMIEKCOAJU-HWKANZROSA-N
- InChI
- InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
- IUPAC Name
- (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
- SMILES
- COC1=C(O)C=C(\C=C\C(O)=O)C=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000955
- KEGG Compound
- C10470
- PubChem Compound
- 736186
- PubChem Substance
- 99443580
- ChemSpider
- 643318
- BindingDB
- 50241245
- ChEBI
- 27794
- ChEMBL
- CHEMBL233295
- ZINC
- ZINC000000156055
- PDBe Ligand
- 4FE
- Wikipedia
- Isoferulic_acid
- PDB Entries
- 3cbg
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.871 mg/mL ALOGPS logP 1.56 ALOGPS logP 1.67 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 3.58 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 51.5 m3·mol-1 Chemaxon Polarizability 19.36 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
Property Value Probability Human Intestinal Absorption + 0.9614 Blood Brain Barrier - 0.5305 Caco-2 permeable + 0.7183 P-glycoprotein substrate Non-substrate 0.5662 P-glycoprotein inhibitor I Non-inhibitor 0.9018 P-glycoprotein inhibitor II Non-inhibitor 0.8895 Renal organic cation transporter Non-inhibitor 0.9086 CYP450 2C9 substrate Non-substrate 0.7464 CYP450 2D6 substrate Non-substrate 0.8922 CYP450 3A4 substrate Non-substrate 0.6289 CYP450 1A2 substrate Non-inhibitor 0.7513 CYP450 2C9 inhibitor Non-inhibitor 0.5793 CYP450 2D6 inhibitor Non-inhibitor 0.9588 CYP450 2C19 inhibitor Non-inhibitor 0.6276 CYP450 3A4 inhibitor Non-inhibitor 0.924 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7745 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.9076 Biodegradation Ready biodegradable 0.7554 Rat acute toxicity 1.4314 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9754 hERG inhibition (predictor II) Non-inhibitor 0.9575
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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- Kind
- Protein
- Organism
- Synechocystis sp. (strain PCC 6803 / Kazusa)
- Pharmacological action
- Unknown
- General Function
- O-methyltransferase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q55813
- Uniprot Name
- O-methyltransferase
- Molecular Weight
- 24312.805 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52