2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM

Identification

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Name
2-KETO-6-PHOSPHATE-D-GLUCONIC ACID, ALPHA-FURANOSE FORM
Accession Number
DB04663
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: 274.1193
Monoisotopic: 274.008983084
Chemical Formula
C6H11O10P
InChI Key
LXQWHMQOSMCJIZ-ZGEUXELVSA-N
InChI
InChI=1S/C6H11O10P/c7-3-2(1-15-17(12,13)14)16-6(11,4(3)8)5(9)10/h2-4,7-8,11H,1H2,(H,9,10)(H2,12,13,14)/t2-,3-,4-,6-/m1/s1
IUPAC Name
(2R,3R,4S,5R)-2,3,4-trihydroxy-5-[(phosphonooxy)methyl]oxolane-2-carboxylic acid
SMILES
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@](O)([C@@H]1O)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
5494415
PubChem Substance
46507360
ChemSpider
4591865
HET
CKP
PDB Entries
2dcn

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 Solubility26.4 mg/mLALOGPS
logP-2.1ALOGPS
logP-2.4ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.18 m3·mol-1ChemAxon
Polarizability21.01 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9782
Blood Brain Barrier+0.9093
Caco-2 permeable-0.7395
P-glycoprotein substrateNon-substrate0.6958
P-glycoprotein inhibitor INon-inhibitor0.8262
P-glycoprotein inhibitor IINon-inhibitor0.9871
Renal organic cation transporterNon-inhibitor0.9133
CYP450 2C9 substrateNon-substrate0.7947
CYP450 2D6 substrateNon-substrate0.8384
CYP450 3A4 substrateNon-substrate0.5857
CYP450 1A2 substrateNon-inhibitor0.8903
CYP450 2C9 inhibitorNon-inhibitor0.8986
CYP450 2D6 inhibitorNon-inhibitor0.9216
CYP450 2C19 inhibitorNon-inhibitor0.8887
CYP450 3A4 inhibitorNon-inhibitor0.9636
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9781
Ames testNon AMES toxic0.763
CarcinogenicityNon-carcinogens0.9087
BiodegradationReady biodegradable0.7751
Rat acute toxicity2.0676 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9538
hERG inhibition (predictor II)Non-inhibitor0.8879
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 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 / Sugar acids and derivatives / Beta hydroxy acids and derivatives / Monoalkyl phosphates / Alpha hydroxy acids and derivatives / Tetrahydrofurans / Secondary alcohols / 1,2-diols / Hemiacetals
show 6 more
Substituents
Pentose-5-phosphate / Pentose phosphate / C-glycosyl compound / Glycosyl compound / Monosaccharide phosphate / Beta-hydroxy acid / Monoalkyl phosphate / Sugar acid / Alpha-hydroxy acid / Alkyl phosphate
show 18 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on September 11, 2007 11:49 / Updated on January 02, 2020 05:31