Molecule ID: 44254336

IUPAC Name: 8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde

Description: The molecule is a member of the class of depsidones that is 3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a polyphenol.

SMILES: Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(O)c3c(c(C)c1O2)C(=O)CC(C)(C)O3

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

InChI: InChI=1S/C21H18O8/c1-8-5-11(23)10(7-22)17-13(8)20(26)28-19-15(25)18-14(9(2)16(19)27-17)12(24)6-21(3,4)29-18/h5,7,23,25H,6H2,1-4H3

Molecular Properties:
- Polar Surface Area: 119.0 Ų
- LogP: 3.0