3-Hydroxy-4-(3,4,5-trihydroxy-tetrahydro-pyran-2-yloxy)-piperidin-2-one
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Identification
- Generic Name
- 3-Hydroxy-4-(3,4,5-trihydroxy-tetrahydro-pyran-2-yloxy)-piperidin-2-one
- DrugBank Accession Number
- DB03717
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 263.2445
Monoisotopic: 263.100501903 - Chemical Formula
- C10H17NO7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UExoglucanase/xylanase Not Available Cellulomonas fimi - 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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- O-glycosyl compounds
- Alternative Parents
- Piperidinones / Delta lactams / Oxanes / Monosaccharides / Secondary carboxylic acid amides / Secondary alcohols / Polyols / Oxacyclic compounds / Azacyclic compounds / Acetals show 5 more
- Substituents
- Acetal / Alcohol / Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Delta-lactam / Hydrocarbon derivative / Lactam show 14 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- monosaccharide derivative, piperidones, hydroxypiperidine, beta-D-xyloside (CHEBI:46400)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 284045-95-0
- InChI Key
- BHZMHPRIYUPDCT-BQWZOORQSA-N
- InChI
- InChI=1S/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5-,6+,7+,8-,10+/m1/s1
- IUPAC Name
- (3S,4R)-3-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}piperidin-2-one
- SMILES
- [H]N1CC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446394
- PubChem Substance
- 46506465
- ChemSpider
- 393763
- ZINC
- ZINC000005847806
- PDBe Ligand
- XIL
- PDB Entries
- 1j01
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 logP -3.3 Chemaxon pKa (Strongest Acidic) 11.91 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 128.48 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 56.12 m3·mol-1 Chemaxon Polarizability 24.36 Å3 Chemaxon Number of Rings 2 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
Property Value Probability Human Intestinal Absorption - 0.6817 Blood Brain Barrier - 0.8619 Caco-2 permeable - 0.724 P-glycoprotein substrate Substrate 0.5566 P-glycoprotein inhibitor I Non-inhibitor 0.7808 P-glycoprotein inhibitor II Non-inhibitor 0.951 Renal organic cation transporter Non-inhibitor 0.8363 CYP450 2C9 substrate Non-substrate 0.8597 CYP450 2D6 substrate Non-substrate 0.8297 CYP450 3A4 substrate Non-substrate 0.532 CYP450 1A2 substrate Non-inhibitor 0.9319 CYP450 2C9 inhibitor Non-inhibitor 0.9328 CYP450 2D6 inhibitor Non-inhibitor 0.9223 CYP450 2C19 inhibitor Non-inhibitor 0.9463 CYP450 3A4 inhibitor Non-inhibitor 0.9901 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9589 Ames test Non AMES toxic 0.7904 Carcinogenicity Non-carcinogens 0.9748 Biodegradation Ready biodegradable 0.6646 Rat acute toxicity 1.7750 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9869 hERG inhibition (predictor II) Non-inhibitor 0.7308
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001m-9580000000-c3684e4107f9872ae498 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0920000000-f34bb2ae20478412631e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01si-0910000000-3afeac3bff12bb882f26 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-4910000000-93e5df06d77ac1da1209 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-9300000000-a827bb4a044c5934d33d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-6900000000-cfadfec86a447a9665a6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9500000000-4bcc543dec3b78da3e01 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]- 153.50629 predictedDeepCCS 1.0 (2019) [M+H]+ 155.54791 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.46043 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsExoglucanase/xylanase
- Kind
- Protein
- Organism
- Cellulomonas fimi
- Pharmacological action
- Unknown
- General Function
- Polysaccharide binding
- Specific Function
- Hydrolyzes both cellulose and xylan. Has also weak endoglucanase activity.The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes: (1) Endoglucanases ...
- Gene Name
- cex
- Uniprot ID
- P07986
- Uniprot Name
- Exoglucanase/xylanase
- Molecular Weight
- 51290.845 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52