<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2011-09-21 00:24:21 UTC</creation_date>
  <update_date>2025-11-19 02:43:11 UTC</update_date>
  <accession>FDB023079</accession>
  <name>Sennidin B</name>
  <description>Anthraquinone derivative, a stereoisomer of sennidin A, stimulates glucose incoporation into adipocytes in rats, but the activity of sennidin B is lower than sennidin A. [HMDB]</description>
  <synonyms>
    <synonym>Sennidine B</synonym>
  </synonyms>
  <chemical_formula>C30H18O10</chemical_formula>
  <average_molecular_weight>538.4579</average_molecular_weight>
  <monisotopic_moleculate_weight>538.089996796</monisotopic_moleculate_weight>
  <iupac_name>(9R)-4,4',5,5'-tetrahydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid</iupac_name>
  <traditional_iupac>(9R)-4,4',5,5'-tetrahydroxy-10,10'-dioxo-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid</traditional_iupac>
  <cas_registry_number>517-44-2</cas_registry_number>
  <smiles>[H][C@@]1(C2C3=C(C(O)=CC=C3)C(=O)C3=C2C=C(C=C3O)C(O)=O)C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O</smiles>
  <inchi>InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22?/m1/s1</inchi>
  <inchikey>JPMRHWLJLNKRTJ-ZMFCMNQTSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.</description>
    <direct_parent>Anthracenecarboxylic acids</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Benzenoids</super_class>
    <class>Anthracenes</class>
    <sub_class>Anthracenecarboxylic acids and derivatives</sub_class>
    <molecular_framework>Aromatic homopolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>1-hydroxy-2-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>1-hydroxy-4-unsubstituted benzenoids</alternative_parent>
      <alternative_parent>Aryl ketones</alternative_parent>
      <alternative_parent>Carboxylic acids</alternative_parent>
      <alternative_parent>Dicarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Hydroxybenzoic acid derivatives</alternative_parent>
      <alternative_parent>Naphthalenecarboxylic acids</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Vinylogous acids</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>1-hydroxy-4-unsubstituted benzenoid</substituent>
      <substituent>2-naphthalenecarboxylic acid</substituent>
      <substituent>2-naphthalenecarboxylic acid or derivatives</substituent>
      <substituent>Anthracene carboxylic acid</substituent>
      <substituent>Aromatic homopolycyclic compound</substituent>
      <substituent>Aryl ketone</substituent>
      <substituent>Carboxylic acid</substituent>
      <substituent>Carboxylic acid derivative</substituent>
      <substituent>Dicarboxylic acid or derivatives</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydroxybenzoic acid</substituent>
      <substituent>Ketone</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Vinylogous acid</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state>Solid</state>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.63</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.59</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.38e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>7.02</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>3.23</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-5.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>(9R)-4,4',5,5'-tetrahydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>538.4579</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>538.089996796</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[H][C@@]1(C2C3=C(C(O)=CC=C3)C(=O)C3=C2C=C(C=C3O)C(O)=O)C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C30H18O10</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)/t21-,22?/m1/s1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>JPMRHWLJLNKRTJ-ZMFCMNQTSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>189.66</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>141.15</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>50.88</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>10</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>-2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
  </spectra>
  <hmdb_id>HMDB02895</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce3256b700&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
