Identification
- Generic Name
- 2,5-Anhydroglucitol-1,6-Biphosphate
- DrugBank Accession Number
- DB02778
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,5-Anhydroglucitol-1,6-Biphosphate (DB02778)
- Weight
- Average: 324.1163
Monoisotopic: 324.001134314 - Chemical Formula
- C6H14O11P2
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFructose-1,6-bisphosphatase 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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 pentose phosphates. These are carbohydrate derivatives containing a pentose 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
- Pentose phosphates
- Alternative Parents
- C-glycosyl compounds / Monosaccharide phosphates / Monoalkyl phosphates / Tetrahydrofurans / Secondary alcohols / 1,2-diols / Oxacyclic compounds / Dialkyl ethers / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / C-glycosyl compound / Dialkyl ether / Ether / Glycosyl compound / Hydrocarbon derivative / Monoalkyl phosphate
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WSMBXSQDFPTODV-JGWLITMVSA-N
- InChI
- InChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1
- IUPAC Name
- {[(2S,3S,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]methoxy}phosphonic acid
- SMILES
- [H][C@]1(O)[C@]([H])(O)[C@]([H])(COP(O)(O)=O)O[C@]1([H])COP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445555
- PubChem Substance
- 46509175
- ChemSpider
- 393163
- ZINC
- ZINC000003870733
- PDBe Ligand
- AHG
- PDB Entries
- 1fbc / 1fbd / 1fbe / 1fpd / 1fpe / 1fpf / 1fpg / 1fpi / 1fpj / 1fpl
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 15.9 mg/mL ALOGPS logP -1.5 ALOGPS logP -2.8 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 0.93 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 183.21 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 56.64 m3·mol-1 Chemaxon Polarizability 24.9 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 - 0.9335 Blood Brain Barrier + 0.9293 Caco-2 permeable - 0.7029 P-glycoprotein substrate Non-substrate 0.6829 P-glycoprotein inhibitor I Non-inhibitor 0.7371 P-glycoprotein inhibitor II Non-inhibitor 0.9742 Renal organic cation transporter Non-inhibitor 0.8636 CYP450 2C9 substrate Non-substrate 0.8387 CYP450 2D6 substrate Non-substrate 0.8252 CYP450 3A4 substrate Non-substrate 0.5787 CYP450 1A2 substrate Non-inhibitor 0.8759 CYP450 2C9 inhibitor Non-inhibitor 0.8681 CYP450 2D6 inhibitor Non-inhibitor 0.917 CYP450 2C19 inhibitor Non-inhibitor 0.8322 CYP450 3A4 inhibitor Non-inhibitor 0.9833 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9714 Ames test Non AMES toxic 0.7466 Carcinogenicity Non-carcinogens 0.8593 Biodegradation Not ready biodegradable 0.7617 Rat acute toxicity 2.2068 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7993 hERG inhibition (predictor II) Non-inhibitor 0.8704
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available MS/MS Spectrum - Quattro_QQQ 10V, Positive LC-MS/MS splash10-0092-0249000000-eb939046a288ed654b99 MS/MS Spectrum - Quattro_QQQ 25V, Positive LC-MS/MS splash10-004i-0900000000-5576a6262edb99fd1ef1 MS/MS Spectrum - Quattro_QQQ 40V, Positive LC-MS/MS splash10-004i-0900000000-5576a6262edb99fd1ef1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available 13C NMR Spectrum 1D NMR Not Applicable 1H NMR Spectrum 1D NMR Not Applicable [1H,13C] 2D NMR Spectrum 2D NMR Not Applicable
Targets
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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Monosaccharide binding
- Specific Function
- Catalyzes the hydrolysis of fructose 1,6-bisphosphate to fructose 6-phosphate in the presence of divalent cations, acting as a rate-limiting enzyme in gluconeogenesis. Plays a role in regulating gl...
- Gene Name
- FBP1
- Uniprot ID
- P09467
- Uniprot Name
- Fructose-1,6-bisphosphatase 1
- Molecular Weight
- 36842.145 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