2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate

Identification

Name
2-Deoxy-D-Glucitol 6-(E)-Vinylhomophosphonate
Accession Number
DB01840  (EXPT01100)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 242.1636
Monoisotopic: 242.055539346
Chemical Formula
C7H15O7P
InChI Key
CZQSGBWQBMZTMQ-AEVYZNAZSA-N
InChI
InChI=1S/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/b4-2+/t5-,6-,7+/m1/s1
IUPAC Name
[(1E,3R,4S,5R)-3,4,5,7-tetrahydroxyhept-1-en-1-yl]phosphonic acid
SMILES

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UInositol-3-phosphate synthase 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
PubChem Compound
448372
PubChem Substance
46508308
ChemSpider
395193
HET
D6P
PDB Entries
1rm0

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 Solubility21.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-3.4ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.54ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area138.45 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.54 m3·mol-1ChemAxon
Polarizability21.08 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8081
Blood Brain Barrier+0.8325
Caco-2 permeable-0.7029
P-glycoprotein substrateNon-substrate0.7014
P-glycoprotein inhibitor INon-inhibitor0.9142
P-glycoprotein inhibitor IINon-inhibitor0.9788
Renal organic cation transporterNon-inhibitor0.9396
CYP450 2C9 substrateNon-substrate0.7817
CYP450 2D6 substrateNon-substrate0.827
CYP450 3A4 substrateNon-substrate0.6141
CYP450 1A2 substrateNon-inhibitor0.8298
CYP450 2C9 inhibitorNon-inhibitor0.8733
CYP450 2D6 inhibitorNon-inhibitor0.9057
CYP450 2C19 inhibitorNon-inhibitor0.8688
CYP450 3A4 inhibitorNon-inhibitor0.9259
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9589
Ames testNon AMES toxic0.8407
CarcinogenicityNon-carcinogens0.7743
BiodegradationReady biodegradable0.786
Rat acute toxicity1.9683 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8683
hERG inhibition (predictor II)Non-inhibitor0.8878
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 organic phosphonic acids. These are organic compounds containing phosphonic acid.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Organic phosphonic acids
Direct Parent
Organic phosphonic acids
Alternative Parents
Secondary alcohols / Polyols / Primary alcohols / Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Organophosphonic acid / Secondary alcohol / Polyol / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Primary alcohol / Organophosphorus compound / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Inositol-3-phosphate synthase activity
Specific Function
Key enzyme in myo-inositol biosynthesis pathway that catalyzes the conversion of glucose 6-phosphate to 1-myo-inositol 1-phosphate in a NAD-dependent manner. Rate-limiting enzyme in the synthesis o...
Gene Name
ISYNA1
Uniprot ID
Q9NPH2
Uniprot Name
Inositol-3-phosphate synthase 1
Molecular Weight
61067.285 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 December 01, 2017 14:49