Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB04386
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 4,6-O-(1-Carboxyethylidene)-Beta-D-Glucose
- DrugBank Accession Number
- DB04386
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4,6-O-(1-Carboxyethylidene)-Beta-D-Glucose (DB04386)
- Weight
- Average: 250.2027
Monoisotopic: 250.068867424 - Chemical Formula
- C9H14O8
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UXanthan lyase Not Available Bacillus sp. (strain GL1) - 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 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 / Hemiacetals / 1,2-diols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids show 3 more
- Substituents
- 1,2-diol / Acetal / Alcohol / Aliphatic heteropolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hemiacetal / Hydrocarbon derivative / Ketal show 11 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- 4,6-O-[(1R)-1-carboxyethylidene]-D-galactose (CHEBI:61745)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QVVFNJUJKXWFAU-CECBSOHTSA-N
- InChI
- InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1
- IUPAC Name
- (2R,4aR,6R,7R,8R,8aR)-6,7,8-trihydroxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
- SMILES
- C[C@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O1)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 5yif
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
Property Value Source Water Solubility 476.0 mg/mL ALOGPS logP -2.1 ALOGPS logP -1.5 Chemaxon logS 0.28 ALOGPS pKa (Strongest Acidic) 2.86 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 125.68 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 49.45 m3·mol-1 Chemaxon Polarizability 22.16 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5274 Blood Brain Barrier - 0.7984 Caco-2 permeable - 0.6984 P-glycoprotein substrate Substrate 0.658 P-glycoprotein inhibitor I Non-inhibitor 0.9348 P-glycoprotein inhibitor II Non-inhibitor 0.9929 Renal organic cation transporter Non-inhibitor 0.8787 CYP450 2C9 substrate Non-substrate 0.7629 CYP450 2D6 substrate Non-substrate 0.8675 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.8624 CYP450 2C9 inhibitor Non-inhibitor 0.9676 CYP450 2D6 inhibitor Non-inhibitor 0.9446 CYP450 2C19 inhibitor Non-inhibitor 0.9621 CYP450 3A4 inhibitor Non-inhibitor 0.931 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9676 Ames test Non AMES toxic 0.5547 Carcinogenicity Non-carcinogens 0.9642 Biodegradation Not ready biodegradable 0.9216 Rat acute toxicity 2.0131 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9947 hERG inhibition (predictor II) Non-inhibitor 0.8921
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01po-3930000000-ff3973621177657b01cd Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-dfc97a31e89ccff9d5e2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0290000000-ac62722b8a8e874f8d73 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0gx0-1790000000-4fd0a09f3709ee1c9018 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05fr-9520000000-287a1bde0bbc942820ac Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-7920000000-cbbd16b895dc66c59cee Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9300000000-eb0d5a4053857172bb29 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]- 155.3326 predictedDeepCCS 1.0 (2019) [M+H]+ 157.72816 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.41367 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Bacillus sp. (strain GL1)
- Pharmacological action
- Unknown
- General Function
- Plays a role in xanthan depolymerization pathway by cleaving the linkage between the terminal mannosyl and glucuronyl residues of the side chain of xanthan to liberate pyruvylated mannose. Is highly specific for pyruvylated side-chains of xanthan and is not effective with hyaluronate, chondroitin A, gellan, heparin or pectin.
- Specific Function
- calcium ion binding
- Gene Name
- xly
- Uniprot ID
- Q9AQS0
- Uniprot Name
- Xanthan lyase
- Molecular Weight
- 99312.455 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52