(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
Identification
- Generic Name
- (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
- DrugBank Accession Number
- DB08503
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol (DB08503)
- Weight
- Average: 311.3303
Monoisotopic: 311.136887409 - Chemical Formula
- C15H21NO6
- Synonyms
- Not Available
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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlycogen phosphorylase, muscle form 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.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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- C-glycosyl compounds
- Alternative Parents
- Phenylisoxazolidines / Azaspirodecane derivatives / Toluenes / Oxanes / Monosaccharides / Secondary alcohols / Polyols / Oxacyclic compounds / N-organohydroxylamines / Azacyclic compounds show 3 more
- Substituents
- Alcohol / Aromatic heteropolycyclic compound / Azacycle / Azaspirodecane / Benzenoid / C-glycosyl compound / Hydrocarbon derivative / Isoxazolidine / Monocyclic benzene moiety / Monosaccharide show 12 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HRCKGDOSPBFICB-MZHQWRCYSA-N
- InChI
- InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1
- IUPAC Name
- (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
- SMILES
- [H][C@]1(C[C@]2(ON1)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C1=CC=C(C)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937157
- PubChem Substance
- 99444974
- ChemSpider
- 25059099
- ZINC
- ZINC000038965475
- PDBe Ligand
- S13
- PDB Entries
- 2qrq
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 27.9 mg/mL ALOGPS logP -0.33 ALOGPS logP 0.078 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 12.07 Chemaxon pKa (Strongest Basic) 3.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 111.41 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 86.24 m3·mol-1 Chemaxon Polarizability 31.38 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9309 Blood Brain Barrier - 0.7356 Caco-2 permeable - 0.6815 P-glycoprotein substrate Non-substrate 0.5171 P-glycoprotein inhibitor I Non-inhibitor 0.8813 P-glycoprotein inhibitor II Non-inhibitor 0.9887 Renal organic cation transporter Non-inhibitor 0.883 CYP450 2C9 substrate Non-substrate 0.8091 CYP450 2D6 substrate Non-substrate 0.7921 CYP450 3A4 substrate Substrate 0.5114 CYP450 1A2 substrate Non-inhibitor 0.8775 CYP450 2C9 inhibitor Non-inhibitor 0.8541 CYP450 2D6 inhibitor Non-inhibitor 0.8565 CYP450 2C19 inhibitor Non-inhibitor 0.8465 CYP450 3A4 inhibitor Non-inhibitor 0.9652 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.891 Ames test Non AMES toxic 0.605 Carcinogenicity Non-carcinogens 0.9077 Biodegradation Not ready biodegradable 0.9162 Rat acute toxicity 2.5342 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9522 hERG inhibition (predictor II) Non-inhibitor 0.8244
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
- Gene Name
- PYGM
- Uniprot ID
- P11217
- Uniprot Name
- Glycogen phosphorylase, muscle form
- Molecular Weight
- 97091.265 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 15, 2010 21:32 / Updated at June 12, 2020 16:52