Alpha-D-Glucose 1,6-Bisphosphate
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Identification
- Generic Name
- Alpha-D-Glucose 1,6-Bisphosphate
- DrugBank Accession Number
- DB02835
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 340.1157
Monoisotopic: 339.996048936 - Chemical Formula
- C6H14O12P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-phosphoglucomutase Not Available Lactococcus lactis subsp. lactis (strain IL1403) UPhosphoglucomutase-1 Not Available Humans - 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 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 / Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Hexose phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic oxide / Organic phosphoric acid derivative / Organoheterocyclic compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- D-glucose 1,6-bisphosphate (CHEBI:18148)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- DRX17R6AM2
- CAS number
- 10139-18-1
- InChI Key
- RWHOZGRAXYWRNX-VFUOTHLCSA-N
- InChI
- InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1
- IUPAC Name
- {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(phosphonooxy)methyl]oxan-2-yl]oxy}phosphonic acid
- SMILES
- O[C@H]1[C@H](O)[C@@H](COP(O)(O)=O)O[C@H](OP(O)(O)=O)[C@@H]1O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0003514
- KEGG Compound
- C01231
- PubChem Compound
- 82400
- PubChem Substance
- 46504846
- ChemSpider
- 74362
- ChEBI
- 18148
- ZINC
- ZINC000004095589
- PDBe Ligand
- G16
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 16.0 mg/mL ALOGPS logP -1.6 ALOGPS logP -3.2 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 0.89 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 203.44 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 57.67 m3·mol-1 Chemaxon Polarizability 24.96 Å3 Chemaxon Number of Rings 1 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 - 0.9996 Blood Brain Barrier + 0.842 Caco-2 permeable - 0.7205 P-glycoprotein substrate Non-substrate 0.6654 P-glycoprotein inhibitor I Non-inhibitor 0.8749 P-glycoprotein inhibitor II Non-inhibitor 0.9904 Renal organic cation transporter Non-inhibitor 0.9188 CYP450 2C9 substrate Non-substrate 0.8175 CYP450 2D6 substrate Non-substrate 0.8338 CYP450 3A4 substrate Non-substrate 0.5815 CYP450 1A2 substrate Non-inhibitor 0.9056 CYP450 2C9 inhibitor Non-inhibitor 0.8923 CYP450 2D6 inhibitor Non-inhibitor 0.9131 CYP450 2C19 inhibitor Non-inhibitor 0.8821 CYP450 3A4 inhibitor Non-inhibitor 0.9796 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9866 Ames test Non AMES toxic 0.7431 Carcinogenicity Non-carcinogens 0.9205 Biodegradation Ready biodegradable 0.8661 Rat acute toxicity 2.2512 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8844 hERG inhibition (predictor II) Non-inhibitor 0.8979
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 177.7096665 predictedDarkChem Lite v0.1.0 [M-H]- 166.9809665 predictedDarkChem Lite v0.1.0 [M-H]- 150.52608 predictedDeepCCS 1.0 (2019) [M+H]+ 175.7532665 predictedDarkChem Lite v0.1.0 [M+H]+ 170.0945665 predictedDarkChem Lite v0.1.0 [M+H]+ 152.92165 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.4565665 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.7931665 predictedDarkChem Lite v0.1.0 [M+Na]+ 160.08247 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-phosphoglucomutase
- Kind
- Protein
- Organism
- Lactococcus lactis subsp. lactis (strain IL1403)
- Pharmacological action
- Unknown
- General Function
- Magnesium ion binding
- Specific Function
- Catalyzes the interconversion of D-glucose 1-phosphate (G1P) and D-glucose 6-phosphate (G6P), forming beta-D-glucose 1,6-(bis)phosphate (beta-G16P) as an intermediate. The beta-phosphoglucomutase (...
- Gene Name
- pgmB
- Uniprot ID
- P71447
- Uniprot Name
- Beta-phosphoglucomutase
- Molecular Weight
- 24208.37 Da
References
2. DetailsPhosphoglucomutase-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the reversible isomerization of alpha-D-glucose 1-phosphate to alpha-D-glucose 6-phosphate (PubMed:15378030, PubMed:25288802). The mechanism proceeds via the intermediate compound alpha-D-glucose 1,6-bisphosphate (Probable) (PubMed:25288802). This enzyme participates in both the breakdown and synthesis of glucose (PubMed:17924679, PubMed:25288802)
- Specific Function
- Magnesium ion binding
- Gene Name
- PGM1
- Uniprot ID
- P36871
- Uniprot Name
- Phosphoglucomutase-1
- Molecular Weight
- 61448.575 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52