Molecule ID: 14034680

IUPAC Name: 1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-4-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one

Description: The molecule is a dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one substituted by hydroxy groups at positions 1, 6 and 10, a methyl group at position 8, a prenyl group at position 4 and a prenyloxy group at position 7. Isolated from Aspergillus, it exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a dibenzooxepine, a cyclic ketone, a polyphenol and a lactol.

SMILES: CC(C)=CCOc1c(C)cc(O)c2c1C(O)Oc1c(CC=C(C)C)ccc(O)c1C2=O

SELFIES: [C][C][Branch1][C][C][=C][C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Branch1][C][O][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][C][Branch1][C][O][=C][Ring1][N][C][Ring2][Ring1][C][=O]

InChI: InChI=1S/C25H28O6/c1-13(2)6-7-16-8-9-17(26)20-22(28)19-18(27)12-15(5)23(30-11-10-14(3)4)21(19)25(29)31-24(16)20/h6,8-10,12,25-27,29H,7,11H2,1-5H3

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 5.9