<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-22 06:39:17 UTC</creation_date>
  <update_date>2026-08-22 08:31:18 UTC</update_date>
  <accession/>
  <common_name>Beclazone</common_name>
  <class>SmallMolecule</class>
  <description>Beclazone belongs to the pregnane steroids, a subclass of steroids and steroid derivatives within the organic compounds. With an average molecular weight of 521.04 g/mol, Beclazone is a heavy molecule. Its chemical formula is C28H37ClO7.

The compound is found in or released from 33 recorded sources. Within the category of healthcare, pharmaceuticals, and veterinary products, it is used as an intestinal antiinflammatory agent, as a corticosteroid, in corticosteroid combinations with antibiotics, in nasal preparations, and as a drug for obstructive airway diseases. Other recorded sources include electrical and electronic equipment, such as amplifiers, antennas, auxiliary devices, discharge lamps, and electric switches. It is also associated with building and construction materials, specifically roofs, stairs, and ramps. In the realm of food, food processing, and cookware, it is linked to the processing of meats and fish, as well as the preparation of wort, wine or sparkling wine, and fermentation processes for beer. Additionally, it is found in household cleaning and consumer products, including pipe accessories, tobacco smoke filters, cigar cigarettes, and non-electric simulated smoking devices. Recorded exposure routes for Beclazone include topical, nasal, and respiratory pathways.

Beclazone interacts with four recorded protein targets. It acts as an agonist or modulator of the glucocorticoid receptor (NR3C1) and targets steroid hormone receptors ERR1 (ESRRA) and ERR2 (ESRRB), as well as the estrogen-related receptor gamma (ESRRG).</description>
  <categories/>
  <types>
    <type>Human Neurotoxin</type>
  </types>
  <synonyms>
    <synonym>Beclometasone dipropionate</synonym>
    <synonym>Beclomethasondipropionat</synonym>
  </synonyms>
  <chemical_formula>C28H37ClO7</chemical_formula>
  <average_molecular_weight>521.042</average_molecular_weight>
  <monisotopic_moleculate_weight>520.222781245</monisotopic_moleculate_weight>
  <iupac_name>2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate</iupac_name>
  <traditional_iupac>beconase</traditional_iupac>
  <cas_registry_number>5534-09-8</cas_registry_number>
  <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles>
  <inchi>InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1</inchi>
  <inchikey>KUVIULQEHSCUHY-XYWKZLDCSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Lipids and lipid-like molecules</super_class>
    <class>Steroids and steroid derivatives</class>
    <sub_class>Pregnane steroids</sub_class>
    <direct_parent>Gluco/mineralocorticoids, progestogins and derivatives</direct_parent>
    <alternate_parents>
      <alternative_parent>11-beta-hydroxysteroids</alternative_parent>
      <alternative_parent>20-oxosteroids</alternative_parent>
      <alternative_parent>3-oxo delta-1,4-steroids</alternative_parent>
      <alternative_parent>Alkyl chlorides</alternative_parent>
      <alternative_parent>Alpha-acyloxy ketones</alternative_parent>
      <alternative_parent>Carboxylic acid esters</alternative_parent>
      <alternative_parent>Chlorohydrins</alternative_parent>
      <alternative_parent>Cyclic alcohols and derivatives</alternative_parent>
      <alternative_parent>Cyclic ketones</alternative_parent>
      <alternative_parent>Delta-1,4-steroids</alternative_parent>
      <alternative_parent>Dicarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Halogenated steroids</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organochlorides</alternative_parent>
      <alternative_parent>Secondary alcohols</alternative_parent>
      <alternative_parent>Steroid esters</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>11-beta-hydroxysteroid</substituent>
      <substituent>11-hydroxysteroid</substituent>
      <substituent>20-oxosteroid</substituent>
      <substituent>3-oxo-delta-1,4-steroid</substituent>
      <substituent>3-oxosteroid</substituent>
      <substituent>9-halo-steroid</substituent>
      <substituent>Alcohol</substituent>
      <substituent>Aliphatic homopolycyclic compound</substituent>
      <substituent>Alkyl chloride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Alpha-acyloxy ketone</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Chlorohydrin</substituent>
      <substituent>Cyclic alcohol</substituent>
      <substituent>Cyclic ketone</substituent>
      <substituent>Delta-1,4-steroid</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Halo-steroid</substituent>
      <substituent>Halohydrin</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydroxysteroid</substituent>
      <substituent>Ketone</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organochloride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxosteroid</substituent>
      <substituent>Progestogin-skeleton</substituent>
      <substituent>Secondary alcohol</substituent>
      <substituent>Steroid ester</substituent>
    </substituents>
    <molecular_framework>Aliphatic homopolycyclic compounds</molecular_framework>
    <descriptors>
      <descriptor>11beta-hydroxy steroid</descriptor>
      <descriptor>20-oxo steroid</descriptor>
      <descriptor>3-oxo-Delta(1),Delta(4)-steroid</descriptor>
      <descriptor>chlorinated steroid</descriptor>
      <descriptor>corticosteroid</descriptor>
      <descriptor>enone</descriptor>
      <descriptor>glucocorticoid</descriptor>
      <descriptor>propanoate ester</descriptor>
      <descriptor>steroid ester</descriptor>
    </descriptors>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways>
    <pathway>
      <name>Beclomethasone dipropionate Action Pathway</name>
      <smpdb_id>SMP0126172</smpdb_id>
      <kegg_map_id/>
    </pathway>
    <pathway>
      <name>Beclometasone dipropionate Drug Metabolism Pathway</name>
      <smpdb_id>SMP0145319</smpdb_id>
      <kegg_map_id/>
    </pathway>
  </pathways>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>4.43</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.69</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-5.40</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.08e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>4.43</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_acidic</kind>
      <value>13.85</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-3.3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>521.042</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>520.222781245</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C28H37ClO7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>KUVIULQEHSCUHY-XYWKZLDCSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>106.97</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>134.79</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>54.41</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>5</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</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:0x00007f3bbfa8fc80&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id>DB00394</drugbank_id>
  <hmdb_id/>
  <pubchem_compound_id>21700</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>20396</chemspider_id>
  <kegg_id/>
  <uniprot_id/>
  <omim_id/>
  <chebi_id/>
  <biocyc_id/>
  <ctd_id/>
  <stitch_id/>
  <actor_id/>
  <pdb_id/>
  <wikipidia/>
  <general_references/>
  <targets>
    <target>
      <target_id/>
      <mechanism_of_action/>
      <constants/>
      <references/>
    </target>
    <target>
      <target_id/>
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      <references/>
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    <target>
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    </target>
    <target>
      <target_id>BE0000794</target_id>
      <mechanism_of_action/>
      <constants/>
      <references/>
    </target>
    <target>
      <target_id>BE0003722</target_id>
      <mechanism_of_action/>
      <constants/>
      <references/>
    </target>
    <target>
      <target_id>BE0005001</target_id>
      <mechanism_of_action/>
      <constants/>
      <references/>
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    <target>
      <target_id>BE0002088</target_id>
      <mechanism_of_action/>
      <constants/>
      <references/>
    </target>
  </targets>
</compound>
