<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:04:56 UTC</creation_date>
  <update_date>2025-11-18 22:30:54 UTC</update_date>
  <accession>FDB001382</accession>
  <name>Albafuran B</name>
  <description>Antifungal constituent of white mulberry (Morus alba). Albafuran B is found in fruits.</description>
  <synonyms>
    <synonym>2-(3,7-Dimethyl-2,6-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-1,3-benzenediol, 9CI</synonym>
    <synonym>2-[3,5-Dihydroxy-4-(3,7-dimethyl-2,6-octadienyl)phenyl]-6-hydroxybenzofuran</synonym>
  </synonyms>
  <chemical_formula>C24H26O4</chemical_formula>
  <average_molecular_weight>378.4608</average_molecular_weight>
  <monisotopic_moleculate_weight>378.18310932</monisotopic_moleculate_weight>
  <iupac_name>2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol</iupac_name>
  <traditional_iupac>2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol</traditional_iupac>
  <cas_registry_number>84323-15-9</cas_registry_number>
  <smiles>CC(C)=CCC\C(C)=C\CC1=C(O)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2</smiles>
  <inchi>InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(26)11-18(12-22(20)27)23-13-17-8-9-19(25)14-24(17)28-23/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+</inchi>
  <inchikey>ODASNNUHHLRPEL-FRKPEAEDSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.</description>
    <direct_parent>2-arylbenzofuran flavonoids</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Phenylpropanoids and polyketides</super_class>
    <class>2-arylbenzofuran flavonoids</class>
    <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>2-phenylbenzofurans</alternative_parent>
      <alternative_parent>4'-prenylated 2-arybenzofurans</alternative_parent>
      <alternative_parent>Aromatic monoterpenoids</alternative_parent>
      <alternative_parent>Benzene and substituted derivatives</alternative_parent>
      <alternative_parent>Bicyclic monoterpenoids</alternative_parent>
      <alternative_parent>Furans</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organooxygen compounds</alternative_parent>
      <alternative_parent>Oxacyclic compounds</alternative_parent>
      <alternative_parent>Resorcinols</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>1-hydroxy-2-unsubstituted benzenoid</substituent>
      <substituent>1-hydroxy-4-unsubstituted benzenoid</substituent>
      <substituent>2-arylbenzofuran flavonoid</substituent>
      <substituent>2-phenylbenzofuran</substituent>
      <substituent>4'-prenylated 2-arybenzofuran</substituent>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Aromatic monoterpenoid</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Benzofuran</substituent>
      <substituent>Bicyclic monoterpenoid</substituent>
      <substituent>Furan</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Monoterpenoid</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organoheterocyclic compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Oxacycle</substituent>
      <substituent>Phenol</substituent>
      <substituent>Phenylbenzofuran</substituent>
      <substituent>Resorcinol</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>5.77</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.25</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.15e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>Mp 158-158.5°</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>6.18</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>8.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>-3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>378.4608</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>378.18310932</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>CC(C)=CCC\C(C)=C\CC1=C(O)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C24H26O4</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(26)11-18(12-22(20)27)23-13-17-8-9-19(25)14-24(17)28-23/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>ODASNNUHHLRPEL-FRKPEAEDSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>73.83</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>113.9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>43.78</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>3</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>3</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>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>20644</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>41729</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>168189</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>92556</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>92557</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>92558</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>156201</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>156202</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>156203</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2434795</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2434796</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2434797</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2504564</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2504565</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>2504566</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB30072</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:0x000055ce321a8168&gt;</reference>
  </general_references>
  <foods>
    <food>
      <name>Fruits</name>
      <food_type>Unknown</food_type>
      <category>generic</category>
      <name_scientific/>
      <ncbi_taxonomy_id/>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
