Methyl vanillate

Identification

Generic Name
Methyl vanillate
DrugBank Accession Number
DB08711
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 182.1733
Monoisotopic: 182.057908808
Chemical Formula
C9H10O4
Synonyms
  • 4-hydroxy-3-methoxy methyl benzoate
  • 4-hydroxy-3-methoxybenzoic acid methyl ester
  • Methyl 3-methoxy-4-hydroxybenzoate
  • Methyl 4-hydroxy-3-methoxybenzoate
  • Vanillic acid, methyl ester

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEndo-1,4-beta-xylanase YNot AvailableClostridium thermocellum
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

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 m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
M-methoxybenzoic acids and derivatives
Alternative Parents
p-Hydroxybenzoic acid alkyl esters / Methoxyphenols / Phenoxy compounds / Methoxybenzenes / Benzoyl derivatives / Anisoles / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Methyl esters / Monocarboxylic acids and derivatives
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Substituents
1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Benzoate ester / Benzoyl / Carboxylic acid derivative / Carboxylic acid ester / Ether / Hydrocarbon derivative
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
aromatic ether, phenols, benzoate ester (CHEBI:46477)
Affected organisms
Not Available

Chemical Identifiers

UNII
2HXG8QSO3D
CAS number
3943-74-6
InChI Key
BVWTXUYLKBHMOX-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
IUPAC Name
methyl 4-hydroxy-3-methoxybenzoate
SMILES
COC(=O)C1=CC(OC)=C(O)C=C1

References

General References
Not Available
Human Metabolome Database
HMDB0240266
PubChem Compound
19844
PubChem Substance
99445182
ChemSpider
18693
ChEBI
46477
ChEMBL
CHEMBL486214
ZINC
ZINC000000388238
PDBe Ligand
VXX
Wikipedia
Methyl_group
PDB Entries
1wb6 / 2ye3

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 Solubility3.57 mg/mLALOGPS
logP2.12ALOGPS
logP1.52ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.53 m3·mol-1ChemAxon
Polarizability18.09 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9401
Blood Brain Barrier+0.7607
Caco-2 permeable+0.7749
P-glycoprotein substrateNon-substrate0.674
P-glycoprotein inhibitor INon-inhibitor0.9003
P-glycoprotein inhibitor IINon-inhibitor0.9173
Renal organic cation transporterNon-inhibitor0.9098
CYP450 2C9 substrateNon-substrate0.7859
CYP450 2D6 substrateNon-substrate0.8579
CYP450 3A4 substrateNon-substrate0.6003
CYP450 1A2 substrateNon-inhibitor0.9045
CYP450 2C9 inhibitorNon-inhibitor0.9602
CYP450 2D6 inhibitorNon-inhibitor0.9537
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.943
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9062
Ames testNon AMES toxic0.9425
CarcinogenicityNon-carcinogens0.8816
BiodegradationReady biodegradable0.8626
Rat acute toxicity2.3185 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9833
hERG inhibition (predictor II)Non-inhibitor0.9622
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
GC-MS Spectrum - EI-BGC-MSsplash10-0udi-3900000000-baea5cfe4e199a5ff3bc
GC-MS Spectrum - EI-BGC-MSsplash10-0ue9-0900000000-c2808da990a74bab5038
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
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Targets

Drugtargets
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Kind
Protein
Organism
Clostridium thermocellum
Pharmacological action
Unknown
General Function
Endo-1,4-beta-xylanase activity
Specific Function
Not Available
Gene Name
xynY
Uniprot ID
P51584
Uniprot Name
Endo-1,4-beta-xylanase Y
Molecular Weight
119671.86 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. [Article]

Drug created on September 15, 2010 21:34 / Updated on June 12, 2020 16:52