Molecule ID: 152839

IUPAC Name: 10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde

Description: The molecule is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, a Chaetomium metabolite and an antineoplastic agent. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a member of phenols.

SMILES: Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(cc3c(c1C)C(=O)CC(C)(C)O3)O2

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

InChI: InChI=1S/C21H18O7/c1-9-5-12(23)11(8-22)19-16(9)20(25)27-18-10(2)17-13(24)7-21(3,4)28-14(17)6-15(18)26-19/h5-6,8,23H,7H2,1-4H3

Molecular Properties:
- Polar Surface Area: 99.1 Ų
- LogP: 3.4