Glucosaminyl-(Alpha-6)-D-Myo-Inositol
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Identification
- Generic Name
- Glucosaminyl-(Alpha-6)-D-Myo-Inositol
- DrugBank Accession Number
- DB03779
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 341.3117
Monoisotopic: 341.132195961 - Chemical Formula
- C12H23NO10
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U1-phosphatidylinositol phosphodiesterase Not Available Bacillus cereus - 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 aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Aminocyclitol glycosides
- Alternative Parents
- O-glycosyl compounds / Cyclohexanols / Oxanes / Monosaccharides / Cyclitols and derivatives / 1,2-aminoalcohols / Polyols / Oxacyclic compounds / Acetals / Primary alcohols show 3 more
- Substituents
- 1,2-aminoalcohol / Acetal / Alcohol / Aliphatic heteromonocyclic compound / Amine / Amino cyclitol glycoside / Cyclic alcohol / Cyclitol or derivatives / Cyclohexanol / Glycosyl compound show 14 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- monosaccharide derivative, D-glucosaminide (CHEBI:44230)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HEPUIGACZYVUCD-YZRQSVRMSA-N
- InChI
- InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1
- IUPAC Name
- (1R,2R,3R,4R,5S,6R)-6-{[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol
- SMILES
- N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0011668
- KEGG Compound
- C15658
- PubChem Compound
- 445937
- PubChem Substance
- 46508584
- ChEBI
- 44230
- ZINC
- ZINC000100069882
- PDBe Ligand
- MYG
- PDB Entries
- 1gym
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 387.0 mg/mL ALOGPS logP -2.8 ALOGPS logP -5.7 Chemaxon logS 0.05 ALOGPS pKa (Strongest Acidic) 12.25 Chemaxon pKa (Strongest Basic) 8.13 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 206.32 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 69.85 m3·mol-1 Chemaxon Polarizability 31.59 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8814 Blood Brain Barrier - 0.8993 Caco-2 permeable - 0.8 P-glycoprotein substrate Non-substrate 0.7037 P-glycoprotein inhibitor I Non-inhibitor 0.7579 P-glycoprotein inhibitor II Non-inhibitor 0.8411 Renal organic cation transporter Non-inhibitor 0.8826 CYP450 2C9 substrate Non-substrate 0.811 CYP450 2D6 substrate Non-substrate 0.8517 CYP450 3A4 substrate Non-substrate 0.6617 CYP450 1A2 substrate Non-inhibitor 0.9116 CYP450 2C9 inhibitor Non-inhibitor 0.8839 CYP450 2D6 inhibitor Non-inhibitor 0.9161 CYP450 2C19 inhibitor Non-inhibitor 0.8375 CYP450 3A4 inhibitor Non-inhibitor 0.9442 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8545 Ames test Non AMES toxic 0.7835 Carcinogenicity Non-carcinogens 0.9685 Biodegradation Ready biodegradable 0.5274 Rat acute toxicity 1.4503 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9686 hERG inhibition (predictor II) Non-inhibitor 0.8823
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0759-9365000000-8c6da9786f7f394906d0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0209000000-f8a5523dda7da16b32fd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0429000000-1a4aad9d372e019ae351 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-1921000000-6f36d16dfc24aa4f56d7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pbc-6291000000-d1f72f52f042d9279ba5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-2490000000-04622083cb827d6844ca Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0pb9-8590000000-7c5917a4680fe739aada 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]- 174.693943 predictedDarkChem Lite v0.1.0 [M-H]- 175.67097 predictedDeepCCS 1.0 (2019) [M+H]+ 174.846443 predictedDarkChem Lite v0.1.0 [M+H]+ 177.5753 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.380143 predictedDarkChem Lite v0.1.0 [M+Na]+ 183.31573 predictedDeepCCS 1.0 (2019)
Targets
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1. Details1-phosphatidylinositol phosphodiesterase
- Kind
- Protein
- Organism
- Bacillus cereus
- Pharmacological action
- Unknown
- General Function
- Phosphoric diester hydrolase activity
- Specific Function
- Cleaves glycosylphosphatidylinositol (GPI) and phosphatidylinositol (PI) anchors but not PI phosphates.
- Gene Name
- Not Available
- Uniprot ID
- P14262
- Uniprot Name
- 1-phosphatidylinositol phosphodiesterase
- Molecular Weight
- 38108.93 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52