Beta-D-Fructopyranose

Identification

Name
Beta-D-Fructopyranose
Accession Number
DB02561
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 180.1559
Monoisotopic: 180.063388116
Chemical Formula
C6H12O6
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFucose-binding lectin PA-IILNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
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
Medicalerrors
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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 monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Monosaccharides
Alternative Parents
Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hydrocarbon derivative / Monosaccharide / Organoheterocyclic compound / Oxacycle / Oxane / Polyol / Primary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
L-sorbopyranose (CHEBI:48645)

Chemical Identifiers

UNII
0LJG9X2ZUL
CAS number
7660-25-5
InChI Key
LKDRXBCSQODPBY-FSIIMWSLSA-N
InChI
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1
IUPAC Name
(2S,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES
OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O

References

General References
Not Available
PubChem Compound
6992107
PubChem Substance
46505700
ChemSpider
5360257
ChEBI
48645
ZINC
ZINC000001532739
PDBe Ligand
BDF

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 Solubility1190.0 mg/mLALOGPS
logP-2.5ALOGPS
logP-2.8ChemAxon
logS0.82ALOGPS
pKa (Strongest Acidic)10.29ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.36 m3·mol-1ChemAxon
Polarizability16.02 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8898
Blood Brain Barrier+0.5274
Caco-2 permeable-0.8764
P-glycoprotein substrateSubstrate0.5193
P-glycoprotein inhibitor INon-inhibitor0.9347
P-glycoprotein inhibitor IINon-inhibitor0.9791
Renal organic cation transporterNon-inhibitor0.9052
CYP450 2C9 substrateNon-substrate0.8553
CYP450 2D6 substrateNon-substrate0.8736
CYP450 3A4 substrateNon-substrate0.6771
CYP450 1A2 substrateNon-inhibitor0.9684
CYP450 2C9 inhibitorNon-inhibitor0.9608
CYP450 2D6 inhibitorNon-inhibitor0.957
CYP450 2C19 inhibitorNon-inhibitor0.9347
CYP450 3A4 inhibitorNon-inhibitor0.9742
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9865
Ames testNon AMES toxic0.8964
CarcinogenicityNon-carcinogens0.9525
BiodegradationReady biodegradable0.5703
Rat acute toxicity1.2799 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.973
hERG inhibition (predictor II)Non-inhibitor0.8998
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Drugtargets
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Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
lecB
Uniprot ID
Q9HYN5
Uniprot Name
Fucose-binding lectin PA-IIL
Molecular Weight
11862.99 Da

Drug created on June 13, 2005 13:24 / Updated on August 01, 2020 13:43