Showing metabocard for Tafluprost (HMDB0015704)
`
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`
`Show Metabolites with Similar Structures
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`Human Metabolome Database: Showing metabocard for Tafluprost (HMDB0015704)
`
`Page 2 of 4
`
`Substituents
`
`• Prostaglandin skeleton
`• Phenoxy compound
`• Phenol ether
`• Alkyl aryl ether
`• Fatty acid ester
`• Benzenoid
`• Monocyclic benzene moiety
`• Cyclopentanol
`• Cyclic alcohol
`• Secondary alcohol
`• Carboxylic acid ester
`• Carboxylic acid derivative
`• Monocarboxylic acid or derivatives
`• Ether
`• Organooxygen compound
`• Alkyl fluoride
`• Alcohol
`• Organohalogen compound
`• Organofluoride
`• Carbonyl group
`• Hydrocarbon derivative
`• Alkyl halide
`• Organic oxygen compound
`• Organic oxide
`• Aromatic homomonocyclic compound
`
`Molecular Framework
`
`Aromatic homomonocyclic compounds
`
`External Descriptors
`
`Ontology
`
`Disposition
`
`(http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66899))
`• organofluorine compound (CHEBI:66899
`
`• carboxylic ester (CHEBI:66899
`(http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66899))
`
`• prostaglandins Falpha (CHEBI:66899
`(http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66899))
`
`
`Route of exposure:
`
`Enteral:
`
`◦ Ingestion (/metabolite_ontology_terms/4858540)
`
`Source:
`
`◦ Food (/metabolite_ontology_terms/4858539)
`
`Biological location:
`
`Subcellular:
`
`◦ Membrane (/metabolite_ontology_terms/3241642)
`
`◦ Cell membrane (/metabolite_ontology_terms/3675827)
`
`◦ Cytoplasm (/metabolite_ontology_terms/3836229)
`
`Biofluid and excreta:
`
`◦ Urine (/metabolite_ontology_terms/3395340)
`
`◦ Blood (/metabolite_ontology_terms/3395341)
`
`Process
`
`Naturally occurring process:
`
`Biological process:
`
`Biochemical process:
`
`◦ Lipid transport (/metabolite_ontology_terms/4858543)
`
`◦ Lipid metabolism (/metabolite_ontology_terms/4858544)
`
`◦ Fatty acid metabolism (/metabolite_ontology_terms/4858545)
`
`Chemical reaction:
`
`◦ Lipid peroxidation (/metabolite_ontology_terms/4858542)
`
`Biochemical pathway:
`
`◦ Lipid metabolism pathway (/metabolite_ontology_terms/4858541)
`
`Multicellular process:
`
`◦ Inflammatory response (/metabolite_ontology_terms/3836233)
`
`◦ Immune response (/metabolite_ontology_terms/3836234)
`
`Cellular process:
`
`◦ Cell signaling (/metabolite_ontology_terms/3836235)
`
`Role
`
`Biological role:
`
`◦ Nutrient (/metabolite_ontology_terms/3836230)
`
`◦ Inflammatory (/metabolite_ontology_terms/3836231)
`
`◦ Energy storage (/metabolite_ontology_terms/4858546)
`
`◦ Energy source (/metabolite_ontology_terms/4858547)
`
`◦ Membrane stabilizer (/metabolite_ontology_terms/4858548)
`
`Modulator:
`
`◦ Immunomodulator (/metabolite_ontology_terms/3836232)
`
`Industrial application:
`
`◦ Drug (/metabolite_ontology_terms/3451451)
`
`Pharmaceutical industry:
`
`◦ Pharmaceutical (/metabolite_ontology_terms/3603864)
`
`Cardiovascular drug:
`
`◦ Antihypertensive (/metabolite_ontology_terms/3451452)
`
`Physical Properties
`
`State
`
`Liquid
`
`http://www.hmdb.ca/metabolites/HMDB0015704
`
`7/25/2018
`
`IPR Page 2/4
`
`
`
`Human Metabolome Database: Showing metabocard for Tafluprost (HMDB0015704)
`
`Page 3 of 4
`
`Experimental Properties
`
`Predicted Properties
`
`Property
`
`Melting Point
`
`Boiling Point
`
`Water Solubility
`
`LogP
`
`Property
`
`Water Solubility
`
`logP
`
`logP
`
`logS
`
`pKa (Strongest Acidic)
`
`pKa (Strongest Basic)
`
`Physiological Charge
`
`Hydrogen Acceptor Count
`
`Hydrogen Donor Count
`
`Polar Surface Area
`
`Rotatable Bond Count
`
`Value
`
`Not Available
`
`Not Available
`
`0.0053 g/L
`
`Not Available
`
`Value
`
`0.0053 g/L
`
`4.46
`
`4.29
`
`-4.9
`
`14.51
`
`-2.9
`
`0
`
`4
`
`2
`
`75.99 Ų
`
`13
`
`Reference
`
`Not Available
`
`Not Available
`
`Not Available
`
`Not Available
`
`Source
`
`ALOGPS (http://www.vcclab.org/lab/alogps/)
`
`ALOGPS (http://www.vcclab.org/lab/alogps/)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/property-
`predictors/#logp_logd)
`
`ALOGPS (http://www.vcclab.org/lab/alogps/)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/property-predictors/#pka)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/property-predictors/#pka)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/property-predictors/#pka)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/property-
`calculations/#h_bond)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/property-
`calculations/#h_bond)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/property-
`calculations/#topolgical_surface)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/property-
`calculations/#topology_analysis)
`
`Refractivity
`
`Polarizability
`
`Number of Rings
`
`Bioavailability
`
`Rule of Five
`
`Ghose Filter
`
`Veber's Rule
`
`MDDR-like Rule
`
`120.59 m³·mol⁻¹
`
`48.65 ų
`
`2
`
`1
`
`Yes
`
`Yes
`
`Yes
`
`Yes
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/property-
`calculations/#refractivity)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/molecular-
`modelling/#polarization)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/property-
`calculations/#topology_analysis)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/molecular-
`modelling/#polarization)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/molecular-
`modelling/#polarization)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/molecular-
`modelling/#polarization)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/molecular-
`modelling/#polarization)
`
`ChemAxon (http://www.chemaxon.com/products/calculator-plugins/molecular-
`modelling/#polarization)
`
`Spectra
`
`Spectra
`
`Spectrum
`Type
`
`Predicted
`GC-MS
`
`Description
`
`Predicted GC-MS Spectrum -
`GC-MS (Non-derivatized) -
`70eV, Positive
`(/spectra/c_ms/17077)
`
`Splash Key
`(http://splash.fiehnlab.ucdavis.edu/)
`
`splash10-052f-4439700000-
`5f902e96f572f76cc593
`
`Predicted
`GC-MS
`
`Predicted GC-MS Spectrum -
`GC-MS (2 TMS) - 70eV,
`Positive (/spectra/c_ms/40772)
`
`splash10-001l-7200690000-
`8373b0788e1ed396a7fa
`
`View in MoNA
`
`
`
`(http://mona.fiehnlab.ucdavis.edu/#/spectra/splash/splash10-052f-4439700000-5f902e96f572f76cc593)
`
`View in MoNA
`
`
`
`(http://mona.fiehnlab.ucdavis.edu/#/spectra/splash/splash10-001l-7200690000-8373b0788e1ed396a7fa)
`
`Biological Properties
`
`Cellular Locations
`
`Biospecimen Locations
`
`Tissue Locations
`
`Pathways
`
`Normal Concentrations
`
`• Membrane
`
`• Blood
`• Urine
`
`Not Available
`
`Not Available
`Name
`
`SMPDB/Pathwhiz
`
`KEGG
`
`http://www.hmdb.ca/metabolites/HMDB0015704
`
`7/25/2018
`
`IPR Page 3/4
`
`
`
`Human Metabolome Database: Showing metabocard for Tafluprost (HMDB0015704)
`
`Page 4 of 4
`
`Biospecimen Status
`
`Value
`
`Blood
`
`Urine
`
`Expected
`but not
`Quantified
`
`Expected
`but not
`Quantified
`
`Age
`
`Not Available
`
`Not
`Available
`
`Not Available
`
`Not
`Available
`
`Sex
`
`Condition Reference
`
`Details
`
`21059682
`
`
`
`(http://www.ncbi.nlm.nih.gov/pubmed/21059682)
`
`
`
`details (/concentrations/69057)
`
`21059682
`
`
`
`(http://www.ncbi.nlm.nih.gov/pubmed/21059682)
`
`
`
`details (/concentrations/69056)
`
`Taking
`drug
`identified
`by
`DrugBank
`entry
`DB08819
`
`Taking
`drug
`identified
`by
`DrugBank
`entry
`DB08819
`
`Abnormal Concentrations
`
`Not Available
`
`Associated Disorders and Diseases
`
`Disease References
`
`Associated OMIM IDs
`
`None
`
`None
`
`External Links
`
`DrugBank ID
`
`DB08819
`
`
`
`(http://www.drugbank.ca/drugs/DB08819)
`
`Phenol Explorer Compound ID Not Available
`
`FoodDB ID
`
`KNApSAcK ID
`
`Chemspider ID
`
`KEGG Compound ID
`
`BioCyc ID
`
`BiGG ID
`
`Wikipedia Link
`
`METLIN ID
`
`Not Available
`
`Not Available
`
`8044182
`
`
`
`(http://www.chemspider.com/Chemical-Structure.8044182.html)
`
`Not Available
`
`Not Available
`
`Not Available
`
`Tafluprost
`
`
`
`(http://en.wikipedia.org/wiki/Tafluprost)
`
`Not Available
`
`PubChem Compound
`
`9868491
`
`
`
`(http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=9868491)
`
`PDB ID
`
`ChEBI ID
`
`References
`
`Synthesis Reference
`
`Material Safety Data Sheet
`(MSDS)
`
`General References
`
`Not Available
`
`66899
`
`
`
`(http://www.ebi.ac.uk/chebi/searchId.do?chebiId=66899)
`
`Not Available
`
`Not Available
`
`1. Takagi Y, Nakajima T, Shimazaki A, Kageyama M, Matsugi T, Matsumura Y, Gabelt BT, Kaufman PL, Hara H: Pharmacological characteristics of AFP-168 (tafluprost), a new prostanoid FP
`receptor agonist, as an ocular hypotensive drug. Exp Eye Res. 2004 Apr;78(4):767-76. [PubMed:15037111
`(http://www.ncbi.nlm.nih.gov/pubmed/15037111)]
`
`2. Pantcheva MB, Seibold LK, Awadallah NS, Kahook MY: Tafluprost: a novel prostaglandin analog for treatment of glaucoma. Adv Ther. 2011 Sep;28(9):707-15. doi: 10.1007/s12325-011-
`0055-8. Epub 2011 Aug 18. [PubMed:21858491
`(http://www.ncbi.nlm.nih.gov/pubmed/21858491)]
`
`3. Fukano Y, Kawazu K: Disposition and metabolism of a novel prostanoid antiglaucoma medication, tafluprost, following ocular administration to rats. Drug Metab Dispos. 2009 Aug;37(8):1622-
`34. doi: 10.1124/dmd.108.024885. Epub 2009 May 28. [PubMed:19477946
`(http://www.ncbi.nlm.nih.gov/pubmed/19477946)]
`
`4. Papadia M, Bagnis A, Scotto R, Traverso CE: Tafluprost for glaucoma. Expert Opin Pharmacother. 2011 Oct;12(15):2393-401. doi: 10.1517/14656566.2011.606810.
`[PubMed:21916788
`(http://www.ncbi.nlm.nih.gov/pubmed/21916788)]
`
`(http://www.ncbi.nlm.nih.gov/pubmed/11413487)]
`5. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487
`
`6. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res.
`
`(http://www.cihr-irsc.gc.ca)
`
`(http://www.metabolomicscentre.ca)
`
`(http://www.aihealthsolutions.ca)
`
`(http://genomealberta.ca)
`
`(http://genomebc.ca)
`
`(http://genomecanada.ca)
`
`This project is supported by the Canadian Institutes of Health Research (http://www.cihr-irsc.gc.ca) (award #111062), Alberta Innovates - Health Solutions (http://www.aihealthsolutions.ca), and by The Metabolomics Innovation Centre
`(TMIC) (http://www.metabolomicscentre.ca/), a nationally-funded research and core facility that supports a wide range of cutting-edge metabolomic studies. TMIC is funded by Genome Alberta (http://www.genomealberta.ca), Genome
`British Columbia (http://www.genomebc.ca/), and Genome Canada (http://www.genomecanada.ca), a not-for-profit organization that is leading Canada's national genomics strategy with $900 million in funding from the federal government.
`HMDB Version 4.0 — Contact Us (/w/contact)
`
`http://www.hmdb.ca/metabolites/HMDB0015704
`
`7/25/2018
`
`IPR Page 4/4
`
`
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