1,6-DI-O-PHOSPHONO-D-MANNITOL
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Identification
- Generic Name
- 1,6-DI-O-PHOSPHONO-D-MANNITOL
- DrugBank Accession Number
- DB04733
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 342.1316
Monoisotopic: 342.011699 - Chemical Formula
- C6H16O12P2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFructose-bisphosphate aldolase A 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 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 / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl phosphate / Hydrocarbon derivative / Monoalkyl phosphate / Monosaccharide phosphate / Organic oxide / Organic phosphoric acid derivative / Phosphoric acid ester / Polyol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WOYYTQHMNDWRCW-KVTDHHQDSA-N
- InChI
- InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1
- IUPAC Name
- {[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]oxy}phosphonic acid
- SMILES
- O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369446
- PubChem Substance
- 46508477
- ChemSpider
- 3572006
- BindingDB
- 50380322
- ChEMBL
- CHEMBL258208
- ZINC
- ZINC000012504484
- PDBe Ligand
- M2P
- PDB Entries
- 1zaj / 2q8j / 2qdh / 2yce / 5f2l / 5f2m
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 16.2 mg/mL ALOGPS logP -1.7 ALOGPS logP -4 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 1.19 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 214.44 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 60.15 m3·mol-1 Chemaxon Polarizability 26.26 Å3 Chemaxon Number of Rings 0 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 - 0.9744 Blood Brain Barrier + 0.8109 Caco-2 permeable - 0.7648 P-glycoprotein substrate Non-substrate 0.6486 P-glycoprotein inhibitor I Non-inhibitor 0.8664 P-glycoprotein inhibitor II Non-inhibitor 0.9642 Renal organic cation transporter Non-inhibitor 0.9402 CYP450 2C9 substrate Non-substrate 0.8431 CYP450 2D6 substrate Non-substrate 0.8404 CYP450 3A4 substrate Non-substrate 0.6431 CYP450 1A2 substrate Non-inhibitor 0.9134 CYP450 2C9 inhibitor Non-inhibitor 0.8978 CYP450 2D6 inhibitor Non-inhibitor 0.9118 CYP450 2C19 inhibitor Non-inhibitor 0.8735 CYP450 3A4 inhibitor Non-inhibitor 0.9611 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9763 Ames test Non AMES toxic 0.847 Carcinogenicity Non-carcinogens 0.6964 Biodegradation Not ready biodegradable 0.5977 Rat acute toxicity 2.1120 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9292 hERG inhibition (predictor II) Non-inhibitor 0.8774
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006t-8922000000-cc7ed60113f91ec13aa6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-2009000000-cf0affe40616f576b45a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-2069000000-50fbe25def3d49cafbc9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-fc7b22fbbc777e30e1d6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-2910000000-9b9db7188fb5b87b8d86 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-2dd173dfe9a30642b89d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9720000000-69e8b4df8401ae99dafb 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]- 163.49307 predictedDeepCCS 1.0 (2019) [M+H]+ 165.88863 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.80116 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFructose-bisphosphate aldolase A
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Tubulin binding
- Specific Function
- Plays a key role in glycolysis and gluconeogenesis. In addition, may also function as scaffolding protein (By similarity).
- Gene Name
- ALDOA
- Uniprot ID
- P04075
- Uniprot Name
- Fructose-bisphosphate aldolase A
- Molecular Weight
- 39419.675 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 September 11, 2007 17:49 / Updated at June 12, 2020 16:52