Molecule ID: 16679966

IUPAC Name: 8-hydroxy-3-methoxy-2-methyl-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 hydroxy, a methoxy and a methyl group at positions 8, 2 and 3 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities. It has a role as a metabolite, an anti-inflammatory agent, an antifungal agent, an antimalarial, an antimycobacterial drug and a cyclooxygenase 2 inhibitor. It is an aromatic ether, a dibenzooxepine, a member of phenols and a member of p-quinones.

SMILES: COC1=C(C)C(=O)C2=C(CCc3cc(O)ccc3O2)C1=O

SELFIES: [C][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][P][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][Ring1][N][C][Ring2][Ring1][C][=O]

InChI: InChI=1S/C16H14O5/c1-8-13(18)16-11(14(19)15(8)20-2)5-3-9-7-10(17)4-6-12(9)21-16/h4,6-7,17H,3,5H2,1-2H3

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 2.3