Molecule ID: 5793932

IUPAC Name: (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-1-benzofuran-3-one

Description: The molecule is a hydroxyaurone that is aurone which is substituted by hydroxy groups at the 3' and 4' positions; major species at pH 7.3. It shows inhibitory activity against several isoforms of the histone deacetylase complex (HDAC). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a hydroxyaurone and a member of catechols. It derives from a 2',3,4-trihydroxy-trans-chalcone.

SMILES: O=C1/C(=C/c2ccc(O)c(O)c2)Oc2ccccc21

SELFIES: [O][=C][/C][=Branch1][S][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C]

InChI: InChI=1S/C15H10O4/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8-

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 2.9