Glucosamine 4-Phosphate
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Identification
- Generic Name
- Glucosamine 4-Phosphate
- DrugBank Accession Number
- DB02865
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 259.151
Monoisotopic: 259.045702941 - Chemical Formula
- C6H14NO8P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFerrichrome-iron receptor Not Available Escherichia coli (strain K12) - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hexose phosphates. These are carbohydrate derivatives containing a hexose substituted by one or more phosphate groups.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Hexose phosphates
- Alternative Parents
- Monosaccharide phosphates / Monoalkyl phosphates / Aminosaccharides / Oxanes / Secondary alcohols / Hemiacetals / 1,2-aminoalcohols / Oxacyclic compounds / Primary alcohols / Organopnictogen compounds show 3 more
- Substituents
- 1,2-aminoalcohol / Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Amine / Amino saccharide / Hemiacetal / Hexose phosphate / Hydrocarbon derivative / Monoalkyl phosphate show 14 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
- QWDBGVNDGYUIAC-QZABAPFNSA-N
- InChI
- InChI=1S/C6H14NO8P/c7-3-4(9)5(15-16(11,12)13)2(1-8)14-6(3)10/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}phosphonic acid
- SMILES
- N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448057
- PubChem Substance
- 46509132
- ChemSpider
- 394980
- ZINC
- ZINC000005830009
- PDBe Ligand
- Z9M
- PDB Entries
- 4odt / 4odv / 5fvn / 5nur / 6c5h / 6c5j / 6c5k
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 38.6 mg/mL ALOGPS logP -2.6 ALOGPS logP -4.2 Chemaxon logS -0.83 ALOGPS pKa (Strongest Acidic) 0.93 Chemaxon pKa (Strongest Basic) 8.53 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 162.7 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 48.45 m3·mol-1 Chemaxon Polarizability 21.31 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 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 - 0.9957 Blood Brain Barrier - 0.7803 Caco-2 permeable - 0.6782 P-glycoprotein substrate Non-substrate 0.7995 P-glycoprotein inhibitor I Non-inhibitor 0.8377 P-glycoprotein inhibitor II Non-inhibitor 0.9847 Renal organic cation transporter Non-inhibitor 0.9362 CYP450 2C9 substrate Non-substrate 0.767 CYP450 2D6 substrate Non-substrate 0.8208 CYP450 3A4 substrate Non-substrate 0.6155 CYP450 1A2 substrate Non-inhibitor 0.8662 CYP450 2C9 inhibitor Non-inhibitor 0.8893 CYP450 2D6 inhibitor Non-inhibitor 0.8963 CYP450 2C19 inhibitor Non-inhibitor 0.8541 CYP450 3A4 inhibitor Non-inhibitor 0.9607 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9638 Ames test Non AMES toxic 0.6596 Carcinogenicity Non-carcinogens 0.9258 Biodegradation Not ready biodegradable 0.534 Rat acute toxicity 2.1223 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9083 hERG inhibition (predictor II) Non-inhibitor 0.918
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002b-9320000000-0f03c3eea76fd3558508 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-0090000000-6d12c23d1ee9dc5fab4d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-0948ad921ce5f1264e29 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-9620000000-b23f02e33a0158e10499 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-4090000000-6a7d68879b63c37ec2b2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-9000000000-8c6a687574e9d8a3fbb1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9500000000-a583d0cbb4ac0e85b17b 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]- 143.35638 predictedDeepCCS 1.0 (2019) [M+H]+ 145.75197 predictedDeepCCS 1.0 (2019) [M+Na]+ 153.21364 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFerrichrome-iron receptor
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Virion binding
- Specific Function
- This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
- Gene Name
- fhuA
- Uniprot ID
- P06971
- Uniprot Name
- Ferrichrome-iron receptor
- Molecular Weight
- 82181.75 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52