<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:05:27 UTC</creation_date>
  <update_date>2020-02-24 19:10:34 UTC</update_date>
  <accession>FDB002620</accession>
  <name>5,7-Dihydroxyisoflavone</name>
  <description>Isolated from hydrolysed flour of Arachis hypogaea (peanut). 5,7-Dihydroxyisoflavone is found in peanut and nuts.</description>
  <synonyms>
    <synonym>2-((2,3-Dimethylphenyl)amino)-benzoic acid</synonym>
    <synonym>2-((2,3-Dimethylphenyl)amino)benzoic acid</synonym>
    <synonym>2-(2,3-Dimethylanilino)benzoic acid</synonym>
    <synonym>2-(2,3-Dimethylphenyl)amino-benzoic acid</synonym>
    <synonym>2-[(2,3-Dimethylphenyl)amino]-benzoic acid</synonym>
    <synonym>2-[(2,3-Dimethylphenyl)amino]benzoic acid</synonym>
    <synonym>2',3'-Dimethyl-2-diphenylaminecarboxylic acid</synonym>
    <synonym>5,7-Dihydroxy-3-phenyl-4H-1-benzopyran-4-one, 9CI</synonym>
    <synonym>Ac. mefenamico</synonym>
    <synonym>Acid, mefenamic</synonym>
    <synonym>Acid, mefenaminic</synonym>
    <synonym>Acido mefenamico</synonym>
    <synonym>Acidum mefenamicum</synonym>
    <synonym>Antigen brand OF mefenamic acid</synonym>
    <synonym>Apo mefenamic</synonym>
    <synonym>Apo-mefenamic</synonym>
    <synonym>Apomefenamic</synonym>
    <synonym>Apotex brand OF mefenamic acid</synonym>
    <synonym>Aps brand OF mefenamic acid</synonym>
    <synonym>Ashbourne brand OF mefenamic acid</synonym>
    <synonym>Bafameritin-m</synonym>
    <synonym>Bafhameritin-m</synonym>
    <synonym>Bonabol</synonym>
    <synonym>Chemidex brand OF mefenamic acid</synonym>
    <synonym>Clonmel brand OF mefenamic acid</synonym>
    <synonym>Contraflam</synonym>
    <synonym>Coslan</synonym>
    <synonym>Dysman</synonym>
    <synonym>Elan brand OF mefenamic acid</synonym>
    <synonym>Farmasierra brand OF mefenamic acid</synonym>
    <synonym>Fenamin</synonym>
    <synonym>First horizon brand OF mefenamic acid</synonym>
    <synonym>Forte, ponstan</synonym>
    <synonym>Lysalgo</synonym>
    <synonym>Mefac</synonym>
    <synonym>Mefacit</synonym>
    <synonym>Mefedolo</synonym>
    <synonym>Mefenamate</synonym>
    <synonym>Mefenamic acid</synonym>
    <synonym>Mefenamic acid (jp15/usp/inn)</synonym>
    <synonym>Mefenaminic acid</synonym>
    <synonym>Mefic</synonym>
    <synonym>Mephenamic acid</synonym>
    <synonym>Mephenaminic acid</synonym>
    <synonym>Methenamic acid</synonym>
    <synonym>Mycasaal</synonym>
    <synonym>N-(2, 3-Dimethylphenyl)anthranilic acid</synonym>
    <synonym>N-(2,3-Dimethylphenyl)anthranilic acid</synonym>
    <synonym>N-(2,3-Xylyl)-2-aminobenzoic acid</synonym>
    <synonym>N-(2,3-Xylyl)-anthranilic acid</synonym>
    <synonym>N-(2,3-Xylyl)anthranilic acid</synonym>
    <synonym>N-2,3-Xylyl-anthranilic acid</synonym>
    <synonym>N-2,3-Xylylanthranilic acid</synonym>
    <synonym>Namphen</synonym>
    <synonym>Nu mefenamic</synonym>
    <synonym>Nu pharm brand OF mefenamic acid</synonym>
    <synonym>Nu-mefenamic</synonym>
    <synonym>Nu-pharm brand OF mefenamic acid</synonym>
    <synonym>Numefenamic</synonym>
    <synonym>Parke davis brand OF mefenamic acid</synonym>
    <synonym>Parkemed</synonym>
    <synonym>Pfizer brand OF mefenamic acid</synonym>
    <synonym>Pharmascience brand OF mefenamic acid</synonym>
    <synonym>Pinalgesic</synonym>
    <synonym>Pinewood brand OF mefenamic acid</synonym>
    <synonym>PMS mefenamic acid</synonym>
    <synonym>PMS-mefenamic acid</synonym>
    <synonym>Ponalar</synonym>
    <synonym>Ponalgic</synonym>
    <synonym>Ponmel</synonym>
    <synonym>Ponstan</synonym>
    <synonym>Ponstan forte</synonym>
    <synonym>Ponstel</synonym>
    <synonym>Ponstil</synonym>
    <synonym>Ponstyl</synonym>
    <synonym>Ponsyl</synonym>
    <synonym>Pontal</synonym>
    <synonym>Rolan</synonym>
    <synonym>Rowa brand OF mefenamic acid</synonym>
    <synonym>Tamany bonsan</synonym>
    <synonym>Tanston</synonym>
    <synonym>Vialidon</synonym>
    <synonym>Warner lambert brand OF mefenamic acid</synonym>
    <synonym>Warner-lambert brand OF mefenamic acid</synonym>
  </synonyms>
  <chemical_formula>C15H10O4</chemical_formula>
  <average_molecular_weight>254.2375</average_molecular_weight>
  <monisotopic_moleculate_weight>254.057908808</monisotopic_moleculate_weight>
  <iupac_name>5,7-dihydroxy-3-phenyl-4H-chromen-4-one</iupac_name>
  <traditional_iupac>5,7-dihydroxy-3-phenylchromen-4-one</traditional_iupac>
  <cas_registry_number>4044-00-2</cas_registry_number>
  <smiles>OC1=CC(O)=C2C(OC=C(C2=O)C2=CC=CC=C2)=C1</smiles>
  <inchi>InChI=1S/C15H10O4/c16-10-6-12(17)14-13(7-10)19-8-11(15(14)18)9-4-2-1-3-5-9/h1-8,16-17H</inchi>
  <inchikey>PJJGZPJJTHBVMX-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.</description>
    <direct_parent>Isoflavones</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Phenylpropanoids and polyketides</super_class>
    <class>Isoflavonoids</class>
    <sub_class>Isoflav-2-enes</sub_class>
    <molecular_framework>Aromatic heteropolycyclic 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>Benzene and substituted derivatives</alternative_parent>
      <alternative_parent>Chromones</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Hydroxyisoflavonoids</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Pyranones and derivatives</alternative_parent>
      <alternative_parent>Vinylogous acids</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1-benzopyran</substituent>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>1-hydroxy-4-unsubstituted benzenoid</substituent>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Benzopyran</substituent>
      <substituent>Chromone</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydroxyisoflavonoid</substituent>
      <substituent>Isoflavone</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Pyran</substituent>
      <substituent>Pyranone</substituent>
      <substituent>Vinylogous acid</substituent>
    </substituents>
    <external_descriptors>
      <external_descriptor>Isoflavonoids</external_descriptor>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.43</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.36</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>1.10e-01 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 205° (195-196°)</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>3.38</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>6.61</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-5.2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>5,7-dihydroxy-3-phenyl-4H-chromen-4-one</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>254.2375</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>254.057908808</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>OC1=CC(O)=C2C(OC=C(C2=O)C2=CC=CC=C2)=C1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C15H10O4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C15H10O4/c16-10-6-12(17)14-13(7-10)19-8-11(15(14)18)9-4-2-1-3-5-9/h1-8,16-17H</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>PJJGZPJJTHBVMX-UHFFFAOYSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>66.76</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>69.7</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>25.54</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>2</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>10249</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>42098</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>130520</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>138254</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>43458</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>43459</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>43460</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>152622</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>152623</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>152624</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>439881</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>450099</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2445787</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2445788</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2445789</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2517417</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2517418</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2517419</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB30699</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:0x00007f093c129278&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Nuts</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
    <food>
      <name>Peanut</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Arachis hypogaea</name_scientific>
      <ncbi_taxonomy_id>3818</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
    <flavor>
      <name>bitter</name>
    </flavor>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
