Alpha-D-Glucose 1,6-Bisphosphate

Identification

Name
Alpha-D-Glucose 1,6-Bisphosphate
Accession Number
DB02835  (EXPT01519)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
10139-18-1
Weight
Average: 340.1157
Monoisotopic: 339.996048936
Chemical Formula
C6H14O12P2
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,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(phosphonooxy)oxan-2-yl]methoxy}phosphonic acid
SMILES

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-phosphoglucomutaseNot AvailableLactococcus lactis subsp. lactis (strain IL1403)
UPhosphoglucomutase-1Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB03514
KEGG Compound
C01231
PubChem Compound
82400
PubChem Substance
46504846
ChemSpider
74362
ChEBI
18148
HET
G16

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-1.6ALOGPS
logP-3.2ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)0.89ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.44 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.67 m3·mol-1ChemAxon
Polarizability24.96 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9996
Blood Brain Barrier+0.842
Caco-2 permeable-0.7205
P-glycoprotein substrateNon-substrate0.6654
P-glycoprotein inhibitor INon-inhibitor0.8749
P-glycoprotein inhibitor IINon-inhibitor0.9904
Renal organic cation transporterNon-inhibitor0.9188
CYP450 2C9 substrateNon-substrate0.8175
CYP450 2D6 substrateNon-substrate0.8338
CYP450 3A4 substrateNon-substrate0.5815
CYP450 1A2 substrateNon-inhibitor0.9056
CYP450 2C9 inhibitorNon-inhibitor0.8923
CYP450 2D6 inhibitorNon-inhibitor0.9131
CYP450 2C19 inhibitorNon-inhibitor0.8821
CYP450 3A4 inhibitorNon-inhibitor0.9796
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9866
Ames testNon AMES toxic0.7431
CarcinogenicityNon-carcinogens0.9205
BiodegradationReady biodegradable0.8661
Rat acute toxicity2.2512 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8844
hERG inhibition (predictor II)Non-inhibitor0.8979
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-2169000000-7496db21481f5c6646f1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-8194000000-0ab11c338e7462b1784e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9710000000-04febc887536086e1a99
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002r-7319000000-8f0f5f6bb5550e944766
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-e67858a197b35311ba75
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-44fd1ff1d686ff20aa4f
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-002f-9182000000-23bca820b90a45f17acb
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

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
Hexose phosphate / Monosaccharide phosphate / Monoalkyl phosphate / Alkyl phosphate / Phosphoric acid ester / Oxane / Organic phosphoric acid derivative / Secondary alcohol / Oxacycle / Organoheterocyclic compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
D-glucose 1,6-bisphosphate (CHEBI:18148)

Targets

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
  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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Phosphoglucomutase activity
Specific Function
This enzyme participates in both the breakdown and synthesis of glucose.
Gene Name
PGM1
Uniprot ID
P36871
Uniprot Name
Phosphoglucomutase-1
Molecular Weight
61448.575 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 November 09, 2017 03:19