(1R,2R,3S,4R,6S)-3,4,6-Trihydroxy-5-{[(S)-hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-1,2-cyclohexanediyl bis[dihydrogen (phosphate)]

Identification

Name
(1R,2R,3S,4R,6S)-3,4,6-Trihydroxy-5-{[(S)-hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-1,2-cyclohexanediyl bis[dihydrogen (phosphate)]
Accession Number
DB02028
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 492.1582
Monoisotopic: 491.983508718
Chemical Formula
C9H19O17P3
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTubby protein homologNot 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
Adverse Effects
Learn about our commercial Adverse Effects data.
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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

Products

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as inositol phosphates. These are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Inositol phosphates
Alternative Parents
Monosaccharide phosphates / Monoalkyl phosphates / Dialkyl phosphates / Cyclohexanols / Glycerone and derivatives / Alpha-hydroxy ketones / Polyols / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic homomonocyclic compound / Alkyl phosphate / Alpha-hydroxy ketone / Carbonyl group / Cyclohexanol / Dialkyl phosphate / Glycerone or derivatives / Hydrocarbon derivative / Inositol phosphate / Ketone
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JBQPYAMQMBKZDT-WKBARDANSA-N
InChI
InChI=1S/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t4-,5+,6+,7?,8-,9-/m1/s1
IUPAC Name
{[(1R,2S,3R,5S,6R)-2,3,5-trihydroxy-4-{[hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
SMILES
OCC(=O)COP(O)(=O)OC1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1O

References

General References
Not Available
PubChem Compound
5288599
PubChem Substance
46505118
ChemSpider
4450728
PDBe Ligand
IBS
PDB Entries
1i7e

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility14.3 mg/mLALOGPS
logP-0.82ALOGPS
logP-4.8ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)0.62ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area287.27 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity84.21 m3·mol-1ChemAxon
Polarizability36.19 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8424
Blood Brain Barrier+0.7364
Caco-2 permeable-0.7198
P-glycoprotein substrateNon-substrate0.6836
P-glycoprotein inhibitor INon-inhibitor0.7143
P-glycoprotein inhibitor IINon-inhibitor0.969
Renal organic cation transporterNon-inhibitor0.9072
CYP450 2C9 substrateNon-substrate0.8346
CYP450 2D6 substrateNon-substrate0.8418
CYP450 3A4 substrateNon-substrate0.6302
CYP450 1A2 substrateNon-inhibitor0.891
CYP450 2C9 inhibitorNon-inhibitor0.91
CYP450 2D6 inhibitorNon-inhibitor0.9253
CYP450 2C19 inhibitorNon-inhibitor0.9017
CYP450 3A4 inhibitorNon-inhibitor0.9661
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9849
Ames testNon AMES toxic0.8089
CarcinogenicityNon-carcinogens0.8178
BiodegradationNot ready biodegradable0.5817
Rat acute toxicity2.0261 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8977
hERG inhibition (predictor II)Non-inhibitor0.8792
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 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

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein complex binding
Specific Function
Functions in signal transduction from heterotrimeric G protein-coupled receptors. Binds to membranes containing phosphatidylinositol 4,5-bisphosphate. Can bind DNA (in vitro). May contribute to the...
Gene Name
TUB
Uniprot ID
P50607
Uniprot Name
Tubby protein homolog
Molecular Weight
55650.695 Da
References
  1. 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 June 12, 2020 10:52

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