alpha-D-Fucopyranose
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Identification
- Generic Name
- alpha-D-Fucopyranose
- DrugBank Accession Number
- DB03485
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 164.1565
Monoisotopic: 164.068473494 - Chemical Formula
- C6H12O5
- Synonyms
- 6-deoxy-alpha-D-galactopyranose
- 6-deoxy-α-D-galactopyranose
- alpha-D-fucose
- α-D-fucopyranose
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ALactotransferrin inhibitorHumans UL-arabinose-binding periplasmic protein Not Available Escherichia coli (strain K12) - 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 / 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
- D-fucopyranose (CHEBI:42564)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- K15K52FOK4
- CAS number
- 6189-71-5
- InChI Key
- SHZGCJCMOBCMKK-PHYPRBDBSA-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+/m1/s1
- IUPAC Name
- (2S,3R,4S,5R,6R)-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
- External Links
- Human Metabolome Database
- HMDB0029196
- PubChem Compound
- 444200
- PubChem Substance
- 46505015
- ChemSpider
- 392189
- ChEBI
- 42564
- ChEMBL
- CHEMBL609880
- ZINC
- ZINC000001532815
- PDBe Ligand
- FCA
- PDB Entries
- 1abf / 1apb / 1b37 / 1b5q / 1ex1 / 1h81 / 1h82 / 1h83 / 1h84 / 1h86 … show 9 more
Clinical Trials
- 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
- Not Available
- Predicted Properties
Property Value Source Water Solubility 827.0 mg/mL ALOGPS logP -2.4 ALOGPS logP -1.9 Chemaxon logS 0.7 ALOGPS pKa (Strongest Acidic) 11.3 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 90.15 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 34.38 m3·mol-1 Chemaxon Polarizability 15.18 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5618 Blood Brain Barrier + 0.514 Caco-2 permeable - 0.6509 P-glycoprotein substrate Non-substrate 0.6253 P-glycoprotein inhibitor I Non-inhibitor 0.956 P-glycoprotein inhibitor II Non-inhibitor 0.9917 Renal organic cation transporter Non-inhibitor 0.9389 CYP450 2C9 substrate Non-substrate 0.8017 CYP450 2D6 substrate Non-substrate 0.887 CYP450 3A4 substrate Non-substrate 0.7106 CYP450 1A2 substrate Non-inhibitor 0.9489 CYP450 2C9 inhibitor Non-inhibitor 0.9723 CYP450 2D6 inhibitor Non-inhibitor 0.9736 CYP450 2C19 inhibitor Non-inhibitor 0.9775 CYP450 3A4 inhibitor Non-inhibitor 0.9227 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9502 Ames test Non AMES toxic 0.8645 Carcinogenicity Non-carcinogens 0.9321 Biodegradation Ready biodegradable 0.628 Rat acute toxicity 1.4658 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9649 hERG inhibition (predictor II) Non-inhibitor 0.9726
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a71-9300000000-58709e6800d01fa794ab Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00os-0900000000-2fd25b416f5022d25dd5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-4900000000-5e9626749e20ae1bd20e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-9600000000-bc55946922c083913fd9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0596-9100000000-b68b73d7078851964dd3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-9521539248f8e5260493 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4u-9000000000-f302506ece1058fcb5ae Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 131.6248684 predictedDarkChem Lite v0.1.0 [M-H]- 131.9092684 predictedDarkChem Lite v0.1.0 [M-H]- 130.8401684 predictedDarkChem Lite v0.1.0 [M-H]- 136.67113 predictedDeepCCS 1.0 (2019) [M+H]+ 133.7273684 predictedDarkChem Lite v0.1.0 [M+H]+ 132.9899684 predictedDarkChem Lite v0.1.0 [M+H]+ 133.4932684 predictedDarkChem Lite v0.1.0 [M+H]+ 139.01111 predictedDeepCCS 1.0 (2019) [M+Na]+ 131.7617684 predictedDarkChem Lite v0.1.0 [M+Na]+ 131.8071684 predictedDarkChem Lite v0.1.0 [M+Na]+ 131.2641684 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.44087 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLactotransferrin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Transferrins are iron binding transport proteins which can bind two Fe(3+) ions in association with the binding of an anion, usually bicarbonate
- Specific Function
- cysteine-type endopeptidase inhibitor activity
- Gene Name
- LTF
- Uniprot ID
- P02788
- Uniprot Name
- Lactotransferrin
- Molecular Weight
- 78181.225 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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]
- 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]
2. DetailsL-arabinose-binding periplasmic protein
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Involved in the high-affinity L-arabinose membrane transport system. Binds with high affinity to arabinose, but can also bind D-galactose (approximately 2-fold reduction) and D-fucose (approximately 40-fold reduction).
- Specific Function
- ABC-type monosaccharide transporter activity
- Gene Name
- araF
- Uniprot ID
- P02924
- Uniprot Name
- L-arabinose-binding periplasmic protein
- Molecular Weight
- 35540.67 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22