Molecule ID: 16680045

IUPAC Name: 1,4-dimethoxy-2-methyl-5,6-dihydrobenzo[b][1]benzoxepine-3,7-diol

Description: The molecule is a dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine substituted by methoxy groups at positions 6 and 9, methyl group at position 7 and hydroxy groups at positions 1 and 8 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 antimycobacterial drug, an antimalarial, an antifungal agent, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a dibenzooxepine, an aromatic ether and a polyphenol.

SMILES: COc1c(O)c(C)c(OC)c2c1CCc1c(O)cccc1O2

SELFIES: [C][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][Ring1][N]

InChI: InChI=1S/C17H18O5/c1-9-14(19)16(21-3)11-8-7-10-12(18)5-4-6-13(10)22-17(11)15(9)20-2/h4-6,18-19H,7-8H2,1-3H3

Molecular Properties:
- Polar Surface Area: 68.2 Ų
- LogP: 3.3