<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-25 21:36:27 UTC</creation_date>
  <update_date>2026-04-06 02:21:34 UTC</update_date>
  <accession/>
  <common_name>(+)-Erysotrine</common_name>
  <class>SmallMolecule</class>
  <description>(+)-Erysotrine is an organic compound with the chemical formula C19H23NO3 and an average molecular weight of 313.39 g/mol. (+)-Erysotrine belongs to the erythrinanes, a subclass of erythrina alkaloids within the organic compounds.

This compound has been identified in or released from 13 recorded sources across several sectors. Within the electrical and electronic equipment sector, it is found in cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. In the textiles, leather and furnishings sector, it is associated with synthetic textiles as well as carpets and rugs. It is also recorded in food packaging within the food, food processing and cookware sector. Additionally, the compound is present in medical devices under healthcare, pharmaceuticals and veterinary products, and in lubricants used in both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector. One further sector is also recorded. Recorded exposure routes for (+)-Erysotrine include inhalation, oral, and touch.</description>
  <categories/>
  <types>
    <type>PFAS</type>
    <type>Phytotoxin</type>
  </types>
  <synonyms/>
  <chemical_formula>C19H23NO3</chemical_formula>
  <average_molecular_weight>313.3908</average_molecular_weight>
  <monisotopic_moleculate_weight>313.167793607</monisotopic_moleculate_weight>
  <iupac_name>(1S,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaene</iupac_name>
  <traditional_iupac>erysotrine</traditional_iupac>
  <cas_registry_number>27740-43-8</cas_registry_number>
  <smiles>CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=CC(OC)=C(OC)C=C31</smiles>
  <inchi>InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1</inchi>
  <inchikey>WXVSPYOOFCCEII-KXBFYZLASA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Alkaloids and derivatives</super_class>
    <class>Erythrina alkaloids</class>
    <sub_class>Erythrinanes</sub_class>
    <direct_parent>Erythrinanes</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl aryl ethers</alternative_parent>
      <alternative_parent>Anisoles</alternative_parent>
      <alternative_parent>Aralkylamines</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Dialkyl ethers</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Indoles and derivatives</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Pyrrolines</alternative_parent>
      <alternative_parent>Tetrahydroisoquinolines</alternative_parent>
      <alternative_parent>Trialkylamines</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Alkyl aryl ether</substituent>
      <substituent>Amine</substituent>
      <substituent>Anisole</substituent>
      <substituent>Aralkylamine</substituent>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Dialkyl ether</substituent>
      <substituent>Erythrinane skeleton</substituent>
      <substituent>Ether</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Indole or derivatives</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Pyrroline</substituent>
      <substituent>Tertiary aliphatic amine</substituent>
      <substituent>Tertiary amine</substituent>
      <substituent>Tetrahydroisoquinoline</substituent>
    </substituents>
    <molecular_framework>Aromatic heteropolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>Isoquinoline alkaloids</descriptor>
      <descriptor>alkaloid</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.79</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-2.91</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>3.88e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.06</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>9.06</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>(1S,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaene</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>313.3908</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>313.167793607</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=CC(OC)=C(OC)C=C31</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C19H23NO3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>WXVSPYOOFCCEII-KXBFYZLASA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>30.93</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>92.44</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>34.66</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>4</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
  <mechanism_of_toxicity/>
  <metabolism/>
  <toxicity/>
  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f722333a6e8&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>442219</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>390718</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
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  </targets>
</compound>
