<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">5038</id>
  <title>T3D4979</title>
  <common-name>Isoprenaline</common-name>
  <description>Isopropyl analog of epinephrine; beta-sympathomimetic that acts on the heart, bronchi, skeletal muscle, alimentary tract, etc. It is used mainly as bronchodilator and heart stimulant. [PubChem]</description>
  <cas>7683-59-2</cas>
  <pubchem-id>3779</pubchem-id>
  <chemical-formula>C11H17NO3</chemical-formula>
  <weight nil="true"/>
  <appearance nil="true"/>
  <melting-point>180 °C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>5.86e+00 g/L</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity>The pharmacologic effects of isoproterenol are at least in part attributable to stimulation through beta-adrenergic receptors of intracellular adenyl cyclase, the enzyme that catalyzes the conversion of adenosine triphosphate (ATP) to cyclic AMP. Increased cyclic AMP levels are associated with relaxation of bronchial smooth muscle and inhibition of release of mediators of immediate hypersensitivity from cells, especially from mast cells.</mechanism-of-toxicity>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>For the treatment of mild or transient episodes of heart block that do not require electric shock or pacemaker therapy also used in management of asthma and chronic bronchitis</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-10-14T21:18:14Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:27:01Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>Isoproterenol</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C07056</kegg-compound-id>
  <omim-id nil="true"/>
  <chebi-id>64317</chebi-id>
  <biocyc-id nil="true"/>
  <ctd-id>D007545</ctd-id>
  <stitch-id nil="true"/>
  <drugbank-id>DB01064</drugbank-id>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC(C)NCC(O)C1=CC(O)=C(O)C=C1</moldb-smiles>
  <moldb-formula>C11H17NO3</moldb-formula>
  <moldb-inchi>InChI=1/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3</moldb-inchi>
  <moldb-inchikey>InChIKey=JWZZKOKVBUJMES-UHFFFAOYNA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">211.2576</moldb-average-mass>
  <moldb-mono-mass type="decimal">211.120843415</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp>1.4</logp>
  <hmdb-id>HMDB15197</hmdb-id>
  <chembl-id>CHEMBL434</chembl-id>
  <chemspider-id>3647</chemspider-id>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference>&lt;p&gt;U.S. Patent 2,308,232.&lt;br /&gt;
U.S. Patent 2,715,141.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
</compound>
