4,6-Dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxo-2-cyclohexen-1-yl]amino}-α-D-xylo-hex-5-enopyranose
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Identification
- Generic Name
- 4,6-Dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxo-2-cyclohexen-1-yl]amino}-α-D-xylo-hex-5-enopyranose
- DrugBank Accession Number
- DB04164
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 315.276
Monoisotopic: 315.095416525 - Chemical Formula
- C13H17NO8
- Synonyms
- 1,4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5-Enyl)Amino)Fructose
- 4,6-Dideoxy-4-{[(1s,5r,6s)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-d-xylo-hex-5-enopyranose
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlpha-amylase Not Available Pseudoalteromonas haloplanktis - 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 n-linked disaccharides. These are compounds containing two carbohydrate moieties linked to each to each other through a N-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- N-linked disaccharides
- Alternative Parents
- Cyclohexenones / Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Dialkylamines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Alcohol / Aldehyde / Aliphatic heteromonocyclic compound / Amine / Carbonyl group / Cyclic ketone / Cyclohexenone / Hemiacetal / Hydrocarbon derivative / Ketone show 12 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZGWNRGISVMYHTF-KKXLKBQTSA-N
- InChI
- InChI=1S/C13H17NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2-3,6-7,9-14,17-21H,1H2/t6-,7+,9-,10-,11-,12+,13-/m0/s1
- IUPAC Name
- (3S,4S,5R)-4,5-dihydroxy-6-oxo-3-{[(3S,4S,5R,6S)-4,5,6-trihydroxy-2-methylideneoxan-3-yl]amino}cyclohex-1-ene-1-carbaldehyde
- SMILES
- O[C@H]1OC(=C)[C@@H](N[C@H]2C=C(C=O)C(=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 129856752
- PubChem Substance
- 46504993
- ChemSpider
- 59053696
- ZINC
- ZINC000098208787
- PDBe Ligand
- DAF
- PDB Entries
- 1bg9 / 1g94 / 1g9h / 1ppi / 1rp9 / 1rpk / 2gjp
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 -3.2 Chemaxon pKa (Strongest Acidic) 11.22 Chemaxon pKa (Strongest Basic) 5.44 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 156.55 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 71.45 m3·mol-1 Chemaxon Polarizability 28.46 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 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 + 0.5704 Blood Brain Barrier - 0.9712 Caco-2 permeable - 0.7011 P-glycoprotein substrate Substrate 0.653 P-glycoprotein inhibitor I Non-inhibitor 0.5449 P-glycoprotein inhibitor II Non-inhibitor 0.885 Renal organic cation transporter Non-inhibitor 0.8677 CYP450 2C9 substrate Non-substrate 0.7089 CYP450 2D6 substrate Non-substrate 0.825 CYP450 3A4 substrate Non-substrate 0.5877 CYP450 1A2 substrate Non-inhibitor 0.8899 CYP450 2C9 inhibitor Non-inhibitor 0.9019 CYP450 2D6 inhibitor Non-inhibitor 0.8759 CYP450 2C19 inhibitor Non-inhibitor 0.8758 CYP450 3A4 inhibitor Non-inhibitor 0.9745 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8595 Ames test Non AMES toxic 0.7262 Carcinogenicity Non-carcinogens 0.9665 Biodegradation Not ready biodegradable 0.6085 Rat acute toxicity 1.7174 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8488 hERG inhibition (predictor II) Non-inhibitor 0.8644
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0039000000-bf46c9f2b3abe4dc4ebc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03dj-0195000000-655a001c03b7887de286 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kb-0192000000-4100d505855e35f59d41 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0950000000-b7f9e461758b1bc96b8e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0mb9-0970000000-52b556ac74fa99ee2d65 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0w29-0980000000-dc9dfdbda2e0d23056c8 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]- 165.10316 predictedDeepCCS 1.0 (2019) [M+H]+ 166.99858 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.79402 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlpha-amylase
- Kind
- Protein
- Organism
- Pseudoalteromonas haloplanktis
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- amy
- Uniprot ID
- P29957
- Uniprot Name
- Alpha-amylase
- Molecular Weight
- 73267.4 Da
References
Drug created at June 13, 2005 13:24 / Updated at December 14, 2023 19:14