Molecule ID: 44254337

IUPAC Name: 9-hydroxy-2-methoxy-4,7-dimethyl-3-(3-methylbut-2-enoyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde

Description: The molecule is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a hydroxy group at position 3, a methoxy group at position 7, methyl groups at positions 1 and 9, a 3-methylbut-2-enoyl group at position 8, a formyl group at position 4 and an oxo group at position 11. Isolated from Chaetomium brasiliense, it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an enone, an organic heterotricyclic compound, a member of phenols, an aromatic ether and an aromatic ketone.

SMILES: COc1cc2c(c(C)c1C(=O)C=C(C)C)OC(=O)c1c(C)cc(O)c(C=O)c1O2

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

InChI: InChI=1S/C22H20O7/c1-10(2)6-15(25)19-12(4)20-17(8-16(19)27-5)28-21-13(9-23)14(24)7-11(3)18(21)22(26)29-20/h6-9,24H,1-5H3

Molecular Properties:
- Polar Surface Area: 99.1 Ų
- LogP: 4.4