methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

Identification

Name
methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate
Accession Number
DB08179
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 304.2946
Monoisotopic: 304.094688244
Chemical Formula
C16H16O6
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULactoylglutathione lyaseNot AvailableHumans
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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

Chemical Identifiers

UNII
Not Available
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
PubChem Compound
11779786
PubChem Substance
99444650
ChemSpider
9954468
ZINC
ZINC000036430941
PDBe Ligand
MGI
PDB Entries
2za0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0515 mg/mLALOGPS
logP2.89ALOGPS
logP4.24ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.79ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity80.35 m3·mol-1ChemAxon
Polarizability30.84 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8339
Blood Brain Barrier-0.6732
Caco-2 permeable+0.6691
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.8291
P-glycoprotein inhibitor IINon-inhibitor0.8625
Renal organic cation transporterNon-inhibitor0.9105
CYP450 2C9 substrateNon-substrate0.7836
CYP450 2D6 substrateNon-substrate0.8716
CYP450 3A4 substrateNon-substrate0.5438
CYP450 1A2 substrateNon-inhibitor0.6447
CYP450 2C9 inhibitorNon-inhibitor0.9584
CYP450 2D6 inhibitorNon-inhibitor0.9447
CYP450 2C19 inhibitorNon-inhibitor0.9059
CYP450 3A4 inhibitorNon-inhibitor0.9071
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7949
Ames testNon AMES toxic0.8906
CarcinogenicityNon-carcinogens0.8748
BiodegradationNot ready biodegradable0.792
Rat acute toxicity2.5983 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9844
hERG inhibition (predictor II)Non-inhibitor0.9047
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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

Targets

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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 21:29 / Updated on June 12, 2020 16:52