Molecule ID: 3009552

IUPAC Name: 1-methoxy-2-methyl-8-(3-methylbut-2-enyl)benzo[b][1]benzoxepine-3,7-diol

Description: The molecule is a dibenzooxepine that is dibenzo[b,f]oxepine substituted by a methoxy group at position 6, a methyl group at position 7, a prenyl group at position 2 and hydroxy groups at positions 1 and 8 respectively. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a dibenzooxepine, a polyphenol and an aromatic ether.

SMILES: COc1c(C)c(O)cc2c1Oc1ccc(CC=C(C)C)c(O)c1C=C2

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

InChI: InChI=1S/C21H22O4/c1-12(2)5-6-14-8-10-18-16(19(14)23)9-7-15-11-17(22)13(3)20(24-4)21(15)25-18/h5,7-11,22-23H,6H2,1-4H3

Molecular Properties:
- Polar Surface Area: 58.9 Ų
- LogP: 5.5