(1R,2R,3S,4R,6S)-3,4,6-Trihydroxy-5-{[(S)-hydroxy(3-hydroxy-2-oxopropoxy)phosphoryl]oxy}-1,2-cyclohexanediyl bis[dihydrogen (phosphate)]
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Identification
- Generic 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)]
- DrugBank Accession Number
- DB02028
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 492.1582
Monoisotopic: 491.983508718 - Chemical Formula
- C9H19O17P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTubby protein homolog Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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
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
- Affected organisms
- 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
- External Links
- PDB Entries
- 1i7e
Clinical Trials
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
Property Value Source Water Solubility 14.3 mg/mL ALOGPS logP -0.82 ALOGPS logP -4.8 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) 0.62 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -5 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 287.27 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 84.21 m3·mol-1 Chemaxon Polarizability 36.19 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8424 Blood Brain Barrier + 0.7364 Caco-2 permeable - 0.7198 P-glycoprotein substrate Non-substrate 0.6836 P-glycoprotein inhibitor I Non-inhibitor 0.7143 P-glycoprotein inhibitor II Non-inhibitor 0.969 Renal organic cation transporter Non-inhibitor 0.9072 CYP450 2C9 substrate Non-substrate 0.8346 CYP450 2D6 substrate Non-substrate 0.8418 CYP450 3A4 substrate Non-substrate 0.6302 CYP450 1A2 substrate Non-inhibitor 0.891 CYP450 2C9 inhibitor Non-inhibitor 0.91 CYP450 2D6 inhibitor Non-inhibitor 0.9253 CYP450 2C19 inhibitor Non-inhibitor 0.9017 CYP450 3A4 inhibitor Non-inhibitor 0.9661 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9849 Ames test Non AMES toxic 0.8089 Carcinogenicity Non-carcinogens 0.8178 Biodegradation Not ready biodegradable 0.5817 Rat acute toxicity 2.0261 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8977 hERG inhibition (predictor II) Non-inhibitor 0.8792
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0400900000-982effb998153e69e121 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0000900000-df5d3936839b1d0c4e03 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-2007900000-049dc12935eef1e18fc7 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000200000-478ef462d58d6fe9b638 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-d771b8c8c4781d6f87d2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9214100000-15d0aad40030e28b0a59 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 172.32736 predictedDeepCCS 1.0 (2019) [M+H]+ 174.33617 predictedDeepCCS 1.0 (2019) [M+Na]+ 180.2487 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTubby protein homolog
- 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
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52