Fructose -6-Phosphate

Identification

Name
Fructose -6-Phosphate
Accession Number
DB04277  (EXPT01384)
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: 260.1358
Monoisotopic: 260.029718526
Chemical Formula
C6H13O9P
InChI Key
GSXOAOHZAIYLCY-PBXRRBTRSA-N
InChI
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/t4-,5-,6+/m1/s1
IUPAC Name
{[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl]oxy}phosphonic acid
SMILES
OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlucosamine-6-phosphate deaminase 1Not AvailableBacillus subtilis (strain 168)
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
PubChem Compound
5459952
PubChem Substance
46508328
ChemSpider
4573670
ChEBI
47947
HET
TG6
PDB Entries
4lfl / 5cx8

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 Solubility23.2 mg/mLALOGPS
logP-1.9ALOGPS
logP-3.4ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area164.75 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity48.43 m3·mol-1ChemAxon
Polarizability20.69 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9397
Blood Brain Barrier+0.8002
Caco-2 permeable-0.7626
P-glycoprotein substrateNon-substrate0.6441
P-glycoprotein inhibitor INon-inhibitor0.8533
P-glycoprotein inhibitor IINon-inhibitor0.9303
Renal organic cation transporterNon-inhibitor0.945
CYP450 2C9 substrateNon-substrate0.8267
CYP450 2D6 substrateNon-substrate0.8386
CYP450 3A4 substrateNon-substrate0.6574
CYP450 1A2 substrateNon-inhibitor0.8961
CYP450 2C9 inhibitorNon-inhibitor0.8982
CYP450 2D6 inhibitorNon-inhibitor0.915
CYP450 2C19 inhibitorNon-inhibitor0.8741
CYP450 3A4 inhibitorNon-inhibitor0.9173
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9785
Ames testNon AMES toxic0.8776
CarcinogenicityNon-carcinogens0.7013
BiodegradationReady biodegradable0.6381
Rat acute toxicity2.0646 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.952
hERG inhibition (predictor II)Non-inhibitor0.8632
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/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

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 / Beta-hydroxy ketones / Acyloins / Alpha-hydroxy ketones / Secondary alcohols / Polyols / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Hexose phosphate / Monosaccharide phosphate / Monoalkyl phosphate / Acyloin / Beta-hydroxy ketone / Organic phosphoric acid derivative / Phosphoric acid ester / Alkyl phosphate / Alpha-hydroxy ketone / Ketone
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
D-tagatose 6-phosphate (CHEBI:47947)

Targets

Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Hydrolase activity
Specific Function
Catalyzes the reversible isomerization-deamination of glucosamine 6-phosphate (GlcN6P) to form fructose 6-phosphate (Fru6P) and ammonium ion.
Gene Name
nagB
Uniprot ID
O35000
Uniprot Name
Glucosamine-6-phosphate deaminase 1
Molecular Weight
26991.065 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]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:54