(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
Identification
- Generic Name
- (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol
- DrugBank Accession Number
- DB08500
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(2-naphthyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol (DB08500)
- Weight
- Average: 347.3624
Monoisotopic: 347.136887409 - Chemical Formula
- C18H21NO6
- 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
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
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. 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 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 / Naphthalenes / Azaspirodecane derivatives / 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 / Monosaccharide / N-organohydroxylamine show 11 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
- ZCJBDRSKHARECB-PYTCMNEWSA-N
- InChI
- InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1
- IUPAC Name
- (3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(naphthalen-2-yl)-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=CC2=CC=CC=C2C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937156
- PubChem Substance
- 99444971
- ChemSpider
- 25058635
- ZINC
- ZINC000038965477
- PDBe Ligand
- S06
- PDB Entries
- 2qrp
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 4.45 mg/mL ALOGPS logP 0.14 ALOGPS logP 0.55 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 12.07 Chemaxon pKa (Strongest Basic) 3.89 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 97.64 m3·mol-1 Chemaxon Polarizability 35 Å3 Chemaxon Number of Rings 4 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 + 0.9589 Blood Brain Barrier + 0.5082 Caco-2 permeable - 0.6926 P-glycoprotein substrate Non-substrate 0.5665 P-glycoprotein inhibitor I Non-inhibitor 0.9209 P-glycoprotein inhibitor II Non-inhibitor 0.9776 Renal organic cation transporter Non-inhibitor 0.8815 CYP450 2C9 substrate Non-substrate 0.8627 CYP450 2D6 substrate Non-substrate 0.7889 CYP450 3A4 substrate Non-substrate 0.5 CYP450 1A2 substrate Non-inhibitor 0.8524 CYP450 2C9 inhibitor Non-inhibitor 0.861 CYP450 2D6 inhibitor Non-inhibitor 0.8525 CYP450 2C19 inhibitor Non-inhibitor 0.8421 CYP450 3A4 inhibitor Non-inhibitor 0.9591 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8664 Ames test Non AMES toxic 0.5895 Carcinogenicity Non-carcinogens 0.9196 Biodegradation Not ready biodegradable 0.9745 Rat acute toxicity 2.5677 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9545 hERG inhibition (predictor II) Non-inhibitor 0.7875
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