D-glucitol 6-phosphate

Identification

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Name
D-glucitol 6-phosphate
Accession Number
DB02548  (EXPT02834)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • D-Glucitol, 6-(dihydrogen phosphate)
  • D-Sorbitol 6-phosphate
  • D-sorbitol-6-phosphate
  • Sorbitol 6-phosphate
  • Sorbitol-6-phosphate
Categories
UNII
Not Available
CAS number
20479-58-7
Weight
Average: 262.1517
Monoisotopic: 262.04536859
Chemical Formula
C6H15O9P
InChI Key
GACTWZZMVMUKNG-SLPGGIOYSA-N
InChI
InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
IUPAC Name
{[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]oxy}phosphonic acid
SMILES
OC[C@H](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
UGlucose-6-phosphate isomeraseNot 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
KEGG Compound
C01096
PubChem Compound
152306
PubChem Substance
46508367
ChemSpider
134245
ChEBI
17044
HET
S6P
PDB Entries
1xtb / 2cxq / 2gc1 / 3ctl / 4kxu / 4ly9 / 4mqu / 4mro / 4msu / 4ohk
show 11 more

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 Solubility26.6 mg/mLALOGPS
logP-2.3ALOGPS
logP-3.9ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area167.91 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.28 m3·mol-1ChemAxon
Polarizability21.66 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9284
Blood Brain Barrier+0.7417
Caco-2 permeable-0.7546
P-glycoprotein substrateNon-substrate0.6756
P-glycoprotein inhibitor INon-inhibitor0.8631
P-glycoprotein inhibitor IINon-inhibitor0.9619
Renal organic cation transporterNon-inhibitor0.9378
CYP450 2C9 substrateNon-substrate0.8276
CYP450 2D6 substrateNon-substrate0.8347
CYP450 3A4 substrateNon-substrate0.6544
CYP450 1A2 substrateNon-inhibitor0.8969
CYP450 2C9 inhibitorNon-inhibitor0.8992
CYP450 2D6 inhibitorNon-inhibitor0.9168
CYP450 2C19 inhibitorNon-inhibitor0.8747
CYP450 3A4 inhibitorNon-inhibitor0.9491
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9654
Ames testNon AMES toxic0.9098
CarcinogenicityNon-carcinogens0.6904
BiodegradationNot ready biodegradable0.5477
Rat acute toxicity2.0129 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9314
hERG inhibition (predictor II)Non-inhibitor0.8634
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
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00kb-0943000000-fdce3bd666a43e73a44c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-3690000000-bcc5097fd962872341bd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03kc-9610000000-ac374a4fe18a51efbab7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03kd-9200000000-651b0e98592a21df2d7e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-084v-9820000000-12be868166849360c049
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-7c23a52e0da63d89cc95
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-0fa94fd955a1b1afa23a
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-0090000000-69dca5fddda32122208d
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-4090000000-09f8d1a625ba54c9d70b
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-002b-9000000000-b176fc35ff4f5c08fcc8
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004j-9000000000-5048269b3b24ce10885c
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-9000000000-b3f775131be3427efdbe
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-01ta-9020000000-e246fafb8aa420f0e628
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0gwg-2690000000-07b918727b2057fef99b
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-001i-9520000000-85907edcda67a134543a
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-02cr-9400000000-9a6934242158038fcc73
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03z9-9200000000-bf128ce9c60e1c7690e6
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-015a-9000000000-a2657279865dce2fb3e6
LC-MS/MS Spectrum - LC-ESI-IT , positiveLC-MS/MSsplash10-014i-0900000000-51d6fb44dccdd40ffc54
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-03dj-2960000000-a0d60cb82d98a98bd3ff

Taxonomy

Description
This compound belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharide phosphates
Alternative Parents
Monoalkyl phosphates / Secondary alcohols / Polyols / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Monosaccharide phosphate / Monoalkyl phosphate / Alkyl phosphate / Phosphoric acid ester / Organic phosphoric acid derivative / Secondary alcohol / Polyol / Organic oxide / Hydrocarbon derivative / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
glucitol phosphate, alditol 6-phosphate (CHEBI:17044)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Besides it's role as a glycolytic enzyme, mammalian GPI can function as a tumor-secreted cytokine and an angiogenic factor (AMF) that stimulates endothelial cell motility. GPI is also a neurotrophi...
Gene Name
GPI
Uniprot ID
P06744
Uniprot Name
Glucose-6-phosphate isomerase
Molecular Weight
63146.745 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 January 02, 2020 05:03