Methyl 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranoside

Identification

Generic Name
Methyl 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranoside
DrugBank Accession Number
DB01651
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 264.2292
Monoisotopic: 264.084517488
Chemical Formula
C10H16O8
Synonyms
  • Methyl 4,6-O-[(1R)-1-carboxyethylidene]-β-D-galactopyranoside

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerum amyloid P-componentNot 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
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyranodioxins
Sub Class
Not Available
Direct Parent
Pyranodioxins
Alternative Parents
Ketals / Oxanes / Monosaccharides / 1,3-dioxanes / Secondary alcohols / 1,2-diols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides
show 2 more
Substituents
1,2-diol / Acetal / Alcohol / Aliphatic heteropolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Ketal / Meta-dioxane
show 9 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZDZVLEQWFATHTF-IJWOWSJNSA-N
InChI
InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10-/m1/s1
IUPAC Name
(2R,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-methoxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
SMILES
[H][C@@]12CO[C@](C)(O[C@]1([H])[C@H](O)[C@@H](O)[C@H](OC)O2)C(O)=O

References

General References
Not Available
PubChem Compound
445936
PubChem Substance
46508799
ChemSpider
393417
PDBe Ligand
CDG
PDB Entries
1gyk

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 Solubility264.0 mg/mLALOGPS
logP-1ALOGPS
logP-0.82Chemaxon
logS0ALOGPS
pKa (Strongest Acidic)2.96Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area114.68 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity54.2 m3·mol-1Chemaxon
Polarizability24.27 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6404
Blood Brain Barrier-0.8682
Caco-2 permeable-0.5802
P-glycoprotein substrateSubstrate0.6904
P-glycoprotein inhibitor INon-inhibitor0.7802
P-glycoprotein inhibitor IINon-inhibitor0.9555
Renal organic cation transporterNon-inhibitor0.8544
CYP450 2C9 substrateNon-substrate0.8314
CYP450 2D6 substrateNon-substrate0.8898
CYP450 3A4 substrateSubstrate0.5698
CYP450 1A2 substrateNon-inhibitor0.8647
CYP450 2C9 inhibitorNon-inhibitor0.9639
CYP450 2D6 inhibitorNon-inhibitor0.9008
CYP450 2C19 inhibitorNon-inhibitor0.9291
CYP450 3A4 inhibitorNon-inhibitor0.9246
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9503
Ames testNon AMES toxic0.5619
CarcinogenicityNon-carcinogens0.9609
BiodegradationNot ready biodegradable0.9592
Rat acute toxicity2.3642 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9961
hERG inhibition (predictor II)Non-inhibitor0.8844
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

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Virion binding
Specific Function
Can interact with DNA and histones and may scavenge nuclear material released from damaged circulating cells. May also function as a calcium-dependent lectin.
Gene Name
APCS
Uniprot ID
P02743
Uniprot Name
Serum amyloid P-component
Molecular Weight
25386.92 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51