1,4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5-Enyl)Amino)Fructose

Identification

Name
1,4-Deoxy-4-((5-Hydroxymethyl-2,3,4-Trihydroxycyclohex-5-Enyl)Amino)Fructose
Accession Number
DB04164
Description
Not Available
Type
Small Molecule
Groups
Experimental
Purchasing individual compounds or compound libraries for your research?
Learn More
Structure
Thumb
Weight
Average: 315.276
Monoisotopic: 315.095416525
Chemical Formula
C13H17NO8
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAlpha-amylaseNot AvailablePseudoalteromonas 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
Learn about our commercial Adverse Effects data.
Learn More
Toxicity
Not Available
Affected organisms
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

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
[H][[email protected]]1(O)OC(=C)[[email protected]@]([H])(N[[email protected]@]2([H])C=C(C=O)C(=O)[[email protected]]([H])(O)[[email protected]@]2([H])O)[[email protected]]([H])(O)[[email protected]@]1([H])O

References

General References
Not Available
PubChem Compound
129856752
PubChem Substance
46504993
ChemSpider
59053696
ZINC
ZINC000098208787
PDBe Ligand
DAF
PDB Entries
1bg9 / 1g94 / 1g9h / 1ppi / 1rp9 / 1rpk / 2gjp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility85.0 mg/mLALOGPS
logP-1.4ALOGPS
logP-3.2ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)11.2ChemAxon
pKa (Strongest Basic)5.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area156.55 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.45 m3·mol-1ChemAxon
Polarizability29.33 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5704
Blood Brain Barrier-0.9712
Caco-2 permeable-0.7011
P-glycoprotein substrateSubstrate0.653
P-glycoprotein inhibitor INon-inhibitor0.5449
P-glycoprotein inhibitor IINon-inhibitor0.885
Renal organic cation transporterNon-inhibitor0.8677
CYP450 2C9 substrateNon-substrate0.7089
CYP450 2D6 substrateNon-substrate0.825
CYP450 3A4 substrateNon-substrate0.5877
CYP450 1A2 substrateNon-inhibitor0.8899
CYP450 2C9 inhibitorNon-inhibitor0.9019
CYP450 2D6 inhibitorNon-inhibitor0.8759
CYP450 2C19 inhibitorNon-inhibitor0.8758
CYP450 3A4 inhibitorNon-inhibitor0.9745
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8595
Ames testNon AMES toxic0.7262
CarcinogenicityNon-carcinogens0.9665
BiodegradationNot ready biodegradable0.6085
Rat acute toxicity1.7174 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8488
hERG inhibition (predictor II)Non-inhibitor0.8644
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates