NAV

2-O-methyl-alpha-L-fucopyranose

Identification

Generic Name
2-O-methyl-alpha-L-fucopyranose
DrugBank Accession Number
DB04515
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 178.1831
Monoisotopic: 178.084123558
Chemical Formula
C7H14O5
Synonyms
  • 6-deoxy-2-O-methyl-alpha-L-galactopyranose
  • 6-deoxy-2-O-methyl-α-L-galactopyranose
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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
UChondroitinase-BNot AvailablePedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
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 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 / 1,2-diols / Oxacyclic compounds / Dialkyl ethers / Hydrocarbon derivatives
Substituents
1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Dialkyl ether / Ether / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Organoheterocyclic compound / Oxacycle
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
ZN7HRG4F33
CAS number
1887228-22-9
InChI Key
YLAMTMNJXPWCQN-CXNFULCWSA-N
InChI
InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1
IUPAC Name
(2R,3S,4R,5S,6S)-3-methoxy-6-methyloxane-2,4,5-triol
SMILES
CO[C@@H]1[C@H](O)O[C@@H](C)[C@@H](O)[C@H]1O

References

General References
Not Available
PubChem Compound
444792
PubChem Substance
46508953
ChemSpider
392616
PDBe Ligand
MXZ
PDB Entries
1ofl / 1ofm

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 Solubility723.0 mg/mLALOGPS
logP-1.6ALOGPS
logP-1.2Chemaxon
logS0.61ALOGPS
pKa (Strongest Acidic)11.33Chemaxon
pKa (Strongest Basic)-3.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area79.15 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity39.13 m3·mol-1Chemaxon
Polarizability17.34 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.816
Blood Brain Barrier-0.6237
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.5797
P-glycoprotein inhibitor INon-inhibitor0.9005
P-glycoprotein inhibitor IINon-inhibitor0.9521
Renal organic cation transporterNon-inhibitor0.9291
CYP450 2C9 substrateNon-substrate0.8461
CYP450 2D6 substrateNon-substrate0.8846
CYP450 3A4 substrateNon-substrate0.6431
CYP450 1A2 substrateNon-inhibitor0.9534
CYP450 2C9 inhibitorNon-inhibitor0.9708
CYP450 2D6 inhibitorNon-inhibitor0.9337
CYP450 2C19 inhibitorNon-inhibitor0.934
CYP450 3A4 inhibitorNon-inhibitor0.9335
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.92
Ames testNon AMES toxic0.6308
CarcinogenicityNon-carcinogens0.9372
BiodegradationReady biodegradable0.5577
Rat acute toxicity1.8916 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9747
hERG inhibition (predictor II)Non-inhibitor0.9623
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-MSsplash10-0fk9-9500000000-f9c4da610905b2bde3d5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-0900000000-5180c2ebe899d439e331
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3900000000-d2c4e2ba8f0ee2074432
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-ecbe3e73e5d296a82ae3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0550-9600000000-5198ba54cdc8477bfc73
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-15ea8c54e12751cf1484
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mk-9200000000-16a8385a61310e0f29ea
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]-144.71504
predicted
DeepCCS 1.0 (2019)
[M+H]+147.11061
predicted
DeepCCS 1.0 (2019)
[M+Na]+153.74684
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Chondroitinase-B
Kind
Protein
Organism
Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
Pharmacological action
Unknown
General Function
Chondroitin b lyase activity
Specific Function
Cleaves the glycosaminoglycan, dermatan sulfate.
Gene Name
cslB
Uniprot ID
Q46079
Uniprot Name
Chondroitinase-B
Molecular Weight
56336.075 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 June 12, 2020 16:52