4,6-Dideoxyglucose
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Identification
- Generic Name
- 4,6-Dideoxyglucose
- DrugBank Accession Number
- DB01841
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 148.1571
Monoisotopic: 148.073558872 - Chemical Formula
- C6H12O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UNeopullulanase 1 Not Available Thermoactinomyces vulgaris UCyclomaltodextrin glucanotransferase Not Available Bacillus sp. (strain 1011) UGlucan 1,4-alpha-maltohexaosidase Not Available Bacillus sp. (strain 707) UAlpha-amylase Not Available Bacillus subtilis (strain 168) UCyclomaltodextrin glucanotransferase Not Available Bacillus circulans - 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 oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Oxanes
- Sub Class
- Not Available
- Direct Parent
- Oxanes
- Alternative Parents
- Secondary alcohols / Hemiacetals / 1,2-diols / Oxacyclic compounds / Hydrocarbon derivatives
- Substituents
- 1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Oxacycle / Oxane / Polyol
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BJBURJZEESAQPG-MOJAZDJTSA-N
- InChI
- InChI=1S/C6H12O4/c1-3-2-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1
- IUPAC Name
- (2S,3R,4S,6R)-6-methyloxane-2,3,4-triol
- SMILES
- [H][C@@]1(C)C[C@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)O1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288437
- PubChem Substance
- 46507152
- ChemSpider
- 4450626
- ZINC
- ZINC000012501177
- PDBe Ligand
- GLD
- PDB Entries
- 1e3z / 1ua7 / 1uh3 / 1uks / 1ukt / 1v3l / 1v3m / 1wpc / 3bc9
Clinical Trials
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 904.0 mg/mL ALOGPS logP -1.8 ALOGPS logP -1.2 Chemaxon logS 0.79 ALOGPS pKa (Strongest Acidic) 11.33 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 69.92 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 33.28 m3·mol-1 Chemaxon Polarizability 14.6 Å3 Chemaxon Number of Rings 1 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 + 0.5321 Blood Brain Barrier + 0.5292 Caco-2 permeable - 0.769 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9371 P-glycoprotein inhibitor II Non-inhibitor 0.9952 Renal organic cation transporter Non-inhibitor 0.9506 CYP450 2C9 substrate Non-substrate 0.8031 CYP450 2D6 substrate Non-substrate 0.8499 CYP450 3A4 substrate Non-substrate 0.6324 CYP450 1A2 substrate Non-inhibitor 0.9655 CYP450 2C9 inhibitor Non-inhibitor 0.9701 CYP450 2D6 inhibitor Non-inhibitor 0.9559 CYP450 2C19 inhibitor Non-inhibitor 0.9637 CYP450 3A4 inhibitor Non-inhibitor 0.9539 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9885 Ames test Non AMES toxic 0.7654 Carcinogenicity Non-carcinogens 0.9585 Biodegradation Ready biodegradable 0.8112 Rat acute toxicity 1.5566 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9753 hERG inhibition (predictor II) Non-inhibitor 0.9631
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000x-9300000000-df83559d5cea36dbfcee Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-1900000000-0d034c6be9d4111b6166 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9100000000-7a727c473da0c7b8a486 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9100000000-ba34ec07c46913c6d478 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-053f-9500000000-114502089389c5a4b997 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-b64b886d99143dfd28da Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9100000000-27301979fc75da6a181b 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]- 130.21529 predictedDeepCCS 1.0 (2019) [M+H]+ 132.60745 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.89873 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsNeopullulanase 1
- Kind
- Protein
- Organism
- Thermoactinomyces vulgaris
- Pharmacological action
- Unknown
- General Function
- Neopullulanase activity
- Specific Function
- Endohydrolysis of 1,4-alpha-glucosidic linkages in pullulan to form panose. Also hydrolyzes cyclodextrins.
- Gene Name
- tvaI
- Uniprot ID
- Q60053
- Uniprot Name
- Neopullulanase 1
- Molecular Weight
- 74295.435 Da
References
2. DetailsCyclomaltodextrin glucanotransferase
- Kind
- Protein
- Organism
- Bacillus sp. (strain 1011)
- Pharmacological action
- Unknown
- General Function
- Starch binding
- Specific Function
- Not Available
- Gene Name
- cgt
- Uniprot ID
- P05618
- Uniprot Name
- Cyclomaltodextrin glucanotransferase
- Molecular Weight
- 78340.03 Da
References
3. DetailsGlucan 1,4-alpha-maltohexaosidase
- Kind
- Protein
- Organism
- Bacillus sp. (strain 707)
- Pharmacological action
- Unknown
- General Function
- Glucan 1,4-alpha-maltohexaosidase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P19571
- Uniprot Name
- Glucan 1,4-alpha-maltohexaosidase
- Molecular Weight
- 59008.445 Da
References
4. DetailsAlpha-amylase
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- amyE
- Uniprot ID
- P00691
- Uniprot Name
- Alpha-amylase
- Molecular Weight
- 72377.4 Da
References
5. DetailsCyclomaltodextrin glucanotransferase
- Kind
- Protein
- Organism
- Bacillus circulans
- Pharmacological action
- Unknown
- General Function
- Starch binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P30920
- Uniprot Name
- Cyclomaltodextrin glucanotransferase
- Molecular Weight
- 78046.265 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52