4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose
Identification
- Generic Name
- 4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose
- DrugBank Accession Number
- DB02889
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose (DB02889)
- Weight
- Average: 483.4642
Monoisotopic: 483.195190147 - Chemical Formula
- C19H33NO13
- 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 UPancreatic alpha-amylase 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 aminocyclitol glycosides. These are organic compounds containing an amicocyclitol moiety glycosidically linked to a carbohydrate moiety. There are two major classes of aminoglycosides containing a 2-streptamine core. They are called 4,5- and 4,6-disubstituted 2-deoxystreptamines.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Aminocyclitol glycosides
- Alternative Parents
- Oxanes / Monosaccharides / Cyclitols and derivatives / Secondary alcohols / Hemiacetals / 1,2-aminoalcohols / Polyols / Oxacyclic compounds / Dialkylamines / Acetals show 3 more
- Substituents
- 1,2-aminoalcohol / Acetal / Alcohol / Aliphatic heteromonocyclic compound / Amine / Amino cyclitol glycoside / Cyclitol or derivatives / Hemiacetal / Hydrocarbon derivative / Monosaccharide show 11 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
- SNMISNLUIRCRQE-SFSRYZOZSA-N
- InChI
- InChI=1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/m1/s1
- IUPAC Name
- (2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
- SMILES
- [H][C@]1(C)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])N[C@@]1([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449164
- PubChem Substance
- 46508293
- ChemSpider
- 395771
- BindingDB
- 50120852
- ChEMBL
- CHEMBL1230193
- ZINC
- ZINC000016051654
- PDB Entries
- 1xcw / 3k8m / 6gxv
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 159.0 mg/mL ALOGPS logP -2.7 ALOGPS logP -5.8 Chemaxon logS -0.48 ALOGPS pKa (Strongest Acidic) 11.26 Chemaxon pKa (Strongest Basic) 7.03 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 14 Chemaxon Hydrogen Donor Count 11 Chemaxon Polar Surface Area 242.02 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 105.19 m3·mol-1 Chemaxon Polarizability 46.67 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.8467 Blood Brain Barrier - 0.9723 Caco-2 permeable - 0.725 P-glycoprotein substrate Substrate 0.5316 P-glycoprotein inhibitor I Inhibitor 0.5421 P-glycoprotein inhibitor II Non-inhibitor 0.8656 Renal organic cation transporter Non-inhibitor 0.8647 CYP450 2C9 substrate Non-substrate 0.7581 CYP450 2D6 substrate Non-substrate 0.8505 CYP450 3A4 substrate Non-substrate 0.5683 CYP450 1A2 substrate Non-inhibitor 0.8791 CYP450 2C9 inhibitor Non-inhibitor 0.8677 CYP450 2D6 inhibitor Non-inhibitor 0.8974 CYP450 2C19 inhibitor Non-inhibitor 0.8392 CYP450 3A4 inhibitor Non-inhibitor 0.986 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7163 Ames test Non AMES toxic 0.8054 Carcinogenicity Non-carcinogens 0.967 Biodegradation Not ready biodegradable 0.6447 Rat acute toxicity 1.4610 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8586 hERG inhibition (predictor II) Non-inhibitor 0.8288
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
- Chloride ion binding
- Specific Function
- Not Available
- Gene Name
- AMY2A
- Uniprot ID
- P04746
- Uniprot Name
- Pancreatic alpha-amylase
- Molecular Weight
- 57706.51 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52