2,5-Anhydroglucitol-1,6-Biphosphate

Identification

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Name
2,5-Anhydroglucitol-1,6-Biphosphate
Accession Number
DB02778  (EXPT00466)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 324.1163
Monoisotopic: 324.001134314
Chemical Formula
C6H14O11P2
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFructose-1,6-bisphosphatase 1Not AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
445555
PubChem Substance
46509175
ChemSpider
393163
HET
AHG
PDB Entries
1fbc / 1fbd / 1fbe / 1fpd / 1fpe / 1fpf / 1fpg / 1fpi / 1fpj / 1fpl

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility16.0 mg/mLALOGPS
logP-1.5ALOGPS
logP-2.8ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)0.93ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area183.21 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.64 m3·mol-1ChemAxon
Polarizability24.91 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9335
Blood Brain Barrier+0.9293
Caco-2 permeable-0.7029
P-glycoprotein substrateNon-substrate0.6829
P-glycoprotein inhibitor INon-inhibitor0.7371
P-glycoprotein inhibitor IINon-inhibitor0.9742
Renal organic cation transporterNon-inhibitor0.8636
CYP450 2C9 substrateNon-substrate0.8387
CYP450 2D6 substrateNon-substrate0.8252
CYP450 3A4 substrateNon-substrate0.5787
CYP450 1A2 substrateNon-inhibitor0.8759
CYP450 2C9 inhibitorNon-inhibitor0.8681
CYP450 2D6 inhibitorNon-inhibitor0.917
CYP450 2C19 inhibitorNon-inhibitor0.8322
CYP450 3A4 inhibitorNon-inhibitor0.9833
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9714
Ames testNon AMES toxic0.7466
CarcinogenicityNon-carcinogens0.8593
BiodegradationNot ready biodegradable0.7617
Rat acute toxicity2.2068 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7993
hERG inhibition (predictor II)Non-inhibitor0.8704
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-0092-0249000000-eb939046a288ed654b99
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-004i-0900000000-5576a6262edb99fd1ef1
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-004i-0900000000-5576a6262edb99fd1ef1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

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
Pentose phosphate / Pentose-5-phosphate / C-glycosyl compound / Glycosyl compound / Monosaccharide phosphate / Monoalkyl phosphate / Phosphoric acid ester / Organic phosphoric acid derivative / Alkyl phosphate / Tetrahydrofuran
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on September 02, 2019 17:27