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4-O-methyl-alpha-D-glucuronic acid

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Overview

Structure
DrugBank ID
DB04303
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
4-O-methyl-alpha-D-glucuronic acid
DrugBank Accession Number
DB04303
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 208.166
Monoisotopic: 208.058302738
Chemical Formula
C7H12O7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-xylanaseNot AvailableCellvibrio mixtus
UXylan alpha-1,2-glucuronidaseNot AvailableGeobacillus stearothermophilus
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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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 glucuronic acid derivatives. These are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Glucuronic acid derivatives
Alternative Parents
Hexoses / Pyrans / Oxanes / Secondary alcohols / Hemiacetals / 1,2-diols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers / Carboxylic acids
show 3 more
Substituents
1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dialkyl ether / Ether / Glucuronic acid or derivatives / Hemiacetal
show 11 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WGLLPAPKWFDHHV-NRGGUMNKSA-N
InChI
InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7+/m1/s1
IUPAC Name
(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid
SMILES
[H][C@]1(O)O[C@]([H])(C(O)=O)[C@@]([H])(OC)[C@]([H])(O)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
445994
PubChem Substance
46508357
ChemSpider
393470
ChEMBL
CHEMBL187785
PDBe Ligand
GCV
PDB Entries
1h41 / 1k9e / 1k9f / 1uqz / 1v6w / 1v6x / 2y24 / 3kl5 / 3rdk / 6krn …
show 9 more

Clinical Trials

Clinical Trials
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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 Solubility334.0 mg/mLALOGPS
logP-2.2ALOGPS
logP-2Chemaxon
logS0.21ALOGPS
pKa (Strongest Acidic)3.34Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area116.45 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity40.54 m3·mol-1Chemaxon
Polarizability18.31 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6723
Blood Brain Barrier-0.6459
Caco-2 permeable-0.5263
P-glycoprotein substrateNon-substrate0.5505
P-glycoprotein inhibitor INon-inhibitor0.8982
P-glycoprotein inhibitor IINon-inhibitor0.9257
Renal organic cation transporterNon-inhibitor0.9236
CYP450 2C9 substrateNon-substrate0.8099
CYP450 2D6 substrateNon-substrate0.904
CYP450 3A4 substrateNon-substrate0.6807
CYP450 1A2 substrateNon-inhibitor0.9263
CYP450 2C9 inhibitorNon-inhibitor0.9761
CYP450 2D6 inhibitorNon-inhibitor0.9602
CYP450 2C19 inhibitorNon-inhibitor0.9414
CYP450 3A4 inhibitorNon-inhibitor0.9287
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9387
Ames testNon AMES toxic0.7731
CarcinogenicityNon-carcinogens0.9486
BiodegradationReady biodegradable0.7691
Rat acute toxicity1.7409 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9809
hERG inhibition (predictor II)Non-inhibitor0.9698
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-MSsplash10-0fk9-4900000000-fe0e0fa962e588eadec3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0390000000-f8322820e374f6b81c67
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-4950000000-fd546ca1581ad24620bf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0543-3900000000-607575daba87aaf7007d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kdi-6900000000-d579227c5565048c8003
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0r10-7900000000-a3ebfef6fe533ecd2711
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-1009-6900000000-04fed2c5d6988eb5d05b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-144.683222
predicted
DarkChem Lite v0.1.0
[M-H]-139.17664
predicted
DeepCCS 1.0 (2019)
[M+H]+145.154722
predicted
DarkChem Lite v0.1.0
[M+H]+141.51814
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.749022
predicted
DarkChem Lite v0.1.0
[M+Na]+148.45451
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-xylanase
Kind
Protein
Organism
Cellvibrio mixtus
Pharmacological action
Unknown
General Function
Not Available
Specific Function
endo-1,4-beta-xylanase activity
Gene Name
xynC
Uniprot ID
O68541
Uniprot Name
Beta-xylanase
Molecular Weight
42912.72 Da
Details2. Xylan alpha-1,2-glucuronidase
Kind
Protein
Organism
Geobacillus stearothermophilus
Pharmacological action
Unknown
General Function
Not Available
Specific Function
alpha-glucuronidase activity
Gene Name
aguA
Uniprot ID
Q8VVD2
Uniprot Name
Xylan alpha-1,2-glucuronidase
Molecular Weight
78485.96 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52