This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Hydroxypropyl tetrahydropyrantriol
- DrugBank Accession Number
- DB13121
- Background
Hydroxypropyl tetrahydropyrantriol has been used in trials studying the basic science of Aging.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Hydroxypropyl tetrahydropyrantriol (DB13121)
- Weight
- Average: 192.211
Monoisotopic: 192.099773615 - Chemical Formula
- C8H16O5
- Synonyms
- Not Available
- External IDs
- Er4017
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
- 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 monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Monosaccharides
- Alternative Parents
- Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Dialkyl ethers / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Dialkyl ether / Ether / Hydrocarbon derivative / Monosaccharide / Organoheterocyclic compound / Oxacycle / Oxane / Polyol
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4U3GMG1OT1
- CAS number
- 439685-79-7
- InChI Key
- KOGFZZYPPGQZFZ-QVAPDBTGSA-N
- InChI
- InChI=1S/C8H16O5/c1-4(9)2-6-8(12)7(11)5(10)3-13-6/h4-12H,2-3H2,1H3/t4?,5-,6+,7+,8+/m1/s1
- IUPAC Name
- (2S,3R,4S,5R)-2-(2-hydroxypropyl)oxane-3,4,5-triol
- SMILES
- CC(O)C[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 16666733
- PubChem Substance
- 347829244
- ChemSpider
- 17599771
- 1747475
- ChEMBL
- CHEMBL479843
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 572.0 mg/mL ALOGPS logP -2.2 ALOGPS logP -2.1 Chemaxon logS 0.47 ALOGPS pKa (Strongest Acidic) 12.7 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 90.15 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 44.18 m3·mol-1 Chemaxon Polarizability 19.37 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05ec-8900000000-ceafe2a36e1f7a30759c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1900000000-89bb61a15c36022ae3a7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-3900000000-222523d9c86aff46eee3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-c75e2d0cbb8d14498900 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9400000000-10998d9c695ad12a656c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-9200000000-e9bd670b2a3df3fad1b5 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4u-9100000000-231a5075474327c9dff7 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]- 143.7967727 predictedDarkChem Lite v0.1.0 [M-H]- 142.55777 predictedDeepCCS 1.0 (2019) [M+H]+ 145.5950727 predictedDarkChem Lite v0.1.0 [M+H]+ 144.95334 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.8669727 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.2939 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 03:25 / Updated at June 12, 2020 16:53