methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
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Identification
- Generic Name
- methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
- DrugBank Accession Number
- DB08179
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 304.2946
Monoisotopic: 304.094688244 - Chemical Formula
- C16H16O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULactoylglutathione lyase Not Available Humans - 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
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- o-Hydroxybenzoic acid esters / Diarylethers / Salicylic acid and derivatives / Benzoyl derivatives / Catechols / Meta cresols / Para cresols / Phenol ethers / Phenoxy compounds / 1-hydroxy-2-unsubstituted benzenoids show 7 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Benzoate ester / Benzoic acid or derivatives / Benzoyl / Carboxylic acid derivative / Carboxylic acid ester / Catechol / Diaryl ether show 17 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- JWQ46YJR3Q
- CAS number
- Not Available
- InChI Key
- BLXSEOJIXHWXQJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
- IUPAC Name
- methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
- SMILES
- COC(=O)C1=C(C)C=C(OC2=C(O)C(O)=CC(C)=C2)C=C1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11779786
- PubChem Substance
- 99444650
- ChemSpider
- 9954468
- ZINC
- ZINC000036430941
- PDBe Ligand
- MGI
- PDB Entries
- 2za0
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 0.0515 mg/mL ALOGPS logP 2.89 ALOGPS logP 4.24 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 8.79 Chemaxon pKa (Strongest Basic) -3.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.22 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 80.35 m3·mol-1 Chemaxon Polarizability 30.84 Å3 Chemaxon Number of Rings 2 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 + 0.8339 Blood Brain Barrier - 0.6732 Caco-2 permeable + 0.6691 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.8291 P-glycoprotein inhibitor II Non-inhibitor 0.8625 Renal organic cation transporter Non-inhibitor 0.9105 CYP450 2C9 substrate Non-substrate 0.7836 CYP450 2D6 substrate Non-substrate 0.8716 CYP450 3A4 substrate Non-substrate 0.5438 CYP450 1A2 substrate Non-inhibitor 0.6447 CYP450 2C9 inhibitor Non-inhibitor 0.9584 CYP450 2D6 inhibitor Non-inhibitor 0.9447 CYP450 2C19 inhibitor Non-inhibitor 0.9059 CYP450 3A4 inhibitor Non-inhibitor 0.9071 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7949 Ames test Non AMES toxic 0.8906 Carcinogenicity Non-carcinogens 0.8748 Biodegradation Not ready biodegradable 0.792 Rat acute toxicity 2.5983 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9844 hERG inhibition (predictor II) Non-inhibitor 0.9047
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fki-0971000000-172c6a2184afcf9e5650 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-eb4787ef77710ecb88f2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0319000000-2ba1fa8e712ffe51a724 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05i1-0191000000-929ccb3a1011ac7eea8d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dj-2950000000-65cc3d10dc8406fe024f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fl1-0980000000-c9a30ffc562d8764b81d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-07ou-5950000000-08ed318298df435f0d1d 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]- 189.8586408 predictedDarkChem Lite v0.1.0 [M-H]- 167.12143 predictedDeepCCS 1.0 (2019) [M+H]+ 187.9805408 predictedDarkChem Lite v0.1.0 [M+H]+ 169.47942 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.7208408 predictedDarkChem Lite v0.1.0 [M+Na]+ 176.34657 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLactoylglutathione lyase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione. Involved in the regulation of TNF-induced transcriptional activity of NF-kappa-B. Requ...
- Gene Name
- GLO1
- Uniprot ID
- Q04760
- Uniprot Name
- Lactoylglutathione lyase
- Molecular Weight
- 20777.515 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 21:29 / Updated at June 12, 2020 16:52