<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 05:52:20 UTC</creation_date>
  <update_date>2026-08-22 10:12:41 UTC</update_date>
  <accession/>
  <common_name>Lumefantrine</common_name>
  <class>SmallMolecule</class>
  <description>Lumefantrine belongs to the fluorenes, a class of benzenoids within the organic compounds. With an average molecular weight of 528.94 g/mol, Lumefantrine is a heavy molecule. It has the chemical formula C30H32Cl3NO. This compound is found in healthcare, pharmaceuticals, and veterinary products as an antiprotozoal, with oral exposure being the recorded route. Regarding its biological activity, Lumefantrine is a binder of the sodium/potassium-transporting ATPase subunit alpha-1 (ATP1A1) protein target.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C30H32Cl3NO</chemical_formula>
  <average_molecular_weight>528.94</average_molecular_weight>
  <monisotopic_moleculate_weight>527.154947772</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>82186-77-4</cas_registry_number>
  <smiles>CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1</smiles>
  <inchi>InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-</inchi>
  <inchikey>DYLGFOYVTXJFJP-MYYYXRDXSA-N</inchikey>
  <taxonomy>
    <kingdom/>
    <super_class/>
    <class/>
    <sub_class/>
    <direct_parent/>
    <alternate_parents/>
    <substituents/>
    <molecular_framework/>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Lumefantrine Drug Metabolism Action Pathway</name>
      <smpdb_id>SMP0144081</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>9.19</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>528.94</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>527.154947772</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCN(CCCC)CC(O)C1=C2C(=CC(Cl)=C1)\C(=C/C1=CC=C(Cl)C=C1)C1=C2C=CC(Cl)=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C30H32Cl3NO</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>DYLGFOYVTXJFJP-MYYYXRDXSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72744e8b60&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB06708</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>6437380</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>4941944</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
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  <wikipidia/>
  <general_references/>
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