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beta-L-fucose

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Identification

Generic Name
beta-L-fucose
DrugBank Accession Number
DB03283
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 164.1565
Monoisotopic: 164.068473494
Chemical Formula
C6H12O5
Synonyms
  • 6-deoxy-beta-L-galactopyranose
  • beta-L-fucopyranose
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AAcetylcholinesterase
inhibitor
Humans
UAlpha-L-fucosidase, putativeNot AvailableThermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
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
PathwayCategory
Fructose and Mannose DegradationMetabolic
FructosuriaDisease
Fructose Intolerance, HereditaryDisease
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 hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Hexoses
Alternative Parents
Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Organoheterocyclic compound / Oxacycle / Oxane / Polyol / Secondary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
L-fucopyranose (CHEBI:42589)
Affected organisms
Not Available

Chemical Identifiers

UNII
3MLV1G4S4M
CAS number
13224-93-6
InChI Key
SHZGCJCMOBCMKK-KGJVWPDLSA-N
InChI
InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m0/s1
IUPAC Name
(2S,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol
SMILES
C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O

References

General References
Not Available
Human Metabolome Database
HMDB0059625
PubChem Compound
444863
PubChem Substance
46505580
ChemSpider
392667
ChEBI
42589
ZINC
ZINC000001532813
PDBe Ligand
FUL
Wikipedia
Fucose
PDB Entries
1ah1 / 1cqd / 1dn2 / 1dva / 1e4k / 1fiw / 1fiz / 1fzj / 1fzk / 1fzm …
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Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)140 °CPhysProp
Predicted Properties
PropertyValueSource
Water Solubility827.0 mg/mLALOGPS
logP-2.4ALOGPS
logP-1.9Chemaxon
logS0.7ALOGPS
pKa (Strongest Acidic)11.3Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area90.15 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity34.38 m3·mol-1Chemaxon
Polarizability15.28 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5618
Blood Brain Barrier+0.514
Caco-2 permeable-0.6509
P-glycoprotein substrateNon-substrate0.6253
P-glycoprotein inhibitor INon-inhibitor0.956
P-glycoprotein inhibitor IINon-inhibitor0.9917
Renal organic cation transporterNon-inhibitor0.9389
CYP450 2C9 substrateNon-substrate0.8017
CYP450 2D6 substrateNon-substrate0.887
CYP450 3A4 substrateNon-substrate0.7106
CYP450 1A2 substrateNon-inhibitor0.9489
CYP450 2C9 inhibitorNon-inhibitor0.9723
CYP450 2D6 inhibitorNon-inhibitor0.9736
CYP450 2C19 inhibitorNon-inhibitor0.9775
CYP450 3A4 inhibitorNon-inhibitor0.9227
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9502
Ames testNon AMES toxic0.8645
CarcinogenicityNon-carcinogens0.9321
BiodegradationReady biodegradable0.628
Rat acute toxicity1.4658 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9649
hERG inhibition (predictor II)Non-inhibitor0.9726
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-MSsplash10-0a4j-9500000000-cfa9e0d8f1f20b29e5d8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00os-0900000000-2fd25b416f5022d25dd5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9600000000-bc55946922c083913fd9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-4900000000-5e9626749e20ae1bd20e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-9521539248f8e5260493
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0596-9100000000-b68b73d7078851964dd3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4u-9000000000-f302506ece1058fcb5ae
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]-133.8858684
predicted
DarkChem Lite v0.1.0
[M-H]-137.6616
predicted
DeepCCS 1.0 (2019)
[M+H]+136.1222684
predicted
DarkChem Lite v0.1.0
[M+H]+139.99611
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.3178684
predicted
DarkChem Lite v0.1.0
[M+Na]+146.58966
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Acetylcholinesterase
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Hydrolyzes rapidly the acetylcholine neurotransmitter released into the synaptic cleft allowing to terminate the signal transduction at the neuromuscular junction. Role in neuronal apoptosis
Specific Function
acetylcholine binding
Gene Name
ACHE
Uniprot ID
P22303
Uniprot Name
Acetylcholinesterase
Molecular Weight
67795.525 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]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
  4. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Details2. Alpha-L-fucosidase, putative
Kind
Protein
Organism
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Pharmacological action
Unknown
General Function
Alpha-L-fucosidase is responsible for hydrolyzing the alpha-1,6-linked fucose joined to the reducing-end N-acetylglucosamine of the carbohydrate moieties of glycoproteins.
Specific Function
alpha-L-fucosidase activity
Gene Name
Not Available
Uniprot ID
Q9WYE2
Uniprot Name
Alpha-L-fucosidase, putative
Molecular Weight
52204.95 Da

Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22