NAV

3-O-Methylfructose in Linear Form

Identification

Generic Name
3-O-Methylfructose in Linear Form
DrugBank Accession Number
DB02438
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 194.1825
Monoisotopic: 194.07903818
Chemical Formula
C7H14O6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UXylose isomeraseNot AvailableStreptomyces olivochromogenes
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
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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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty alcohols
Direct Parent
Fatty alcohols
Alternative Parents
Monosaccharides / Beta-hydroxy ketones / Alpha-hydroxy ketones / Secondary alcohols / Polyols / Dialkyl ethers / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Alpha-hydroxy ketone / Beta-hydroxy ketone / Carbonyl group / Dialkyl ether / Ether / Fatty alcohol / Hydrocarbon derivative / Ketone
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OFSVCCCZZQKHKQ-QPPQHZFASA-N
InChI
InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h4,6-10,12H,2-3H2,1H3/t4-,6-,7-/m1/s1
IUPAC Name
(3S,4R,5R)-1,4,5,6-tetrahydroxy-3-methoxyhexan-2-one
SMILES
[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(OC)C(=O)CO

References

General References
Not Available
PubChem Compound
449225
PubChem Substance
46507817
ChemSpider
395816
PDBe Ligand
3MF
PDB Entries
1xyc

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 Solubility507.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-2.6Chemaxon
logS0.42ALOGPS
pKa (Strongest Acidic)12.77Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area107.22 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity42.31 m3·mol-1Chemaxon
Polarizability18.34 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.586
Blood Brain Barrier-0.6011
Caco-2 permeable-0.8145
P-glycoprotein substrateNon-substrate0.5053
P-glycoprotein inhibitor INon-inhibitor0.8721
P-glycoprotein inhibitor IINon-inhibitor0.6944
Renal organic cation transporterNon-inhibitor0.9117
CYP450 2C9 substrateNon-substrate0.8414
CYP450 2D6 substrateNon-substrate0.8636
CYP450 3A4 substrateNon-substrate0.6428
CYP450 1A2 substrateNon-inhibitor0.8302
CYP450 2C9 inhibitorNon-inhibitor0.9238
CYP450 2D6 inhibitorNon-inhibitor0.9379
CYP450 2C19 inhibitorNon-inhibitor0.9127
CYP450 3A4 inhibitorNon-inhibitor0.9369
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9538
Ames testNon AMES toxic0.6604
CarcinogenicityNon-carcinogens0.8212
BiodegradationReady biodegradable0.8492
Rat acute toxicity1.4616 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9826
hERG inhibition (predictor II)Non-inhibitor0.8671
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-MSsplash10-03ei-8900000000-e4a88811bc68bd3d20fe
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gl0-3900000000-1d842ee758f7aa6373bf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-a4540ade25cc83c564e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9000000000-a81712bb3f4794db239c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-5ff6abac28e71267aa38
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-9000000000-53a76d054ddf6dfbc078
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00bj-9000000000-f03da46c01b506f00bfa
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-141.40016
predicted
DeepCCS 1.0 (2019)
[M+H]+143.79625
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.98521
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Xylose isomerase
Kind
Protein
Organism
Streptomyces olivochromogenes
Pharmacological action
Unknown
General Function
Xylose isomerase activity
Specific Function
Involved in D-xylose catabolism.
Gene Name
xylA
Uniprot ID
P15587
Uniprot Name
Xylose isomerase
Molecular Weight
42922.7 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16