Molecule ID: 16680047

IUPAC Name: 3-methoxy-5,6-dihydrobenzo[b][1]benzoxepine-1,4-dione

Description: The molecule is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a methoxy group at position 2. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal and cytotoxic activities. It has a role as a metabolite, an antifungal agent, an antimalarial and an antimycobacterial drug. It is an aromatic ether, a dibenzooxepine and a member of p-quinones.

SMILES: COC1=CC(=O)C2=C(CCc3ccccc3O2)C1=O

SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C][=C][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring1][S][=O]

InChI: InChI=1S/C15H12O4/c1-18-13-8-11(16)15-10(14(13)17)7-6-9-4-2-3-5-12(9)19-15/h2-5,8H,6-7H2,1H3

Molecular Properties:
- Polar Surface Area: 52.6 Ų
- LogP: 2.3