Molecule ID: 12302502

IUPAC Name: 5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,12,14,16,18(22)-octaen-11-one

Description: The molecule is an oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one which is substituted by methylenedioxy grups at the 1,2 and 9,10 positions. Compared with liriodenine, which lacks the 9,10-methylenedioxy group, cassameridine displays only moderate antifungal activity. It has a role as a plant metabolite. It is an organic heterohexacyclic compound, a cyclic acetal, a cyclic ketone, an organonitrogen heterocyclic compound and an oxoaporphine alkaloid.

SMILES: O=C1c2cc3c(cc2-c2c4c(cc5ccnc1c25)OCO4)OCO3

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

InChI: InChI=1S/C18H9NO5/c20-17-10-5-12-11(21-6-22-12)4-9(10)15-14-8(1-2-19-16(14)17)3-13-18(15)24-7-23-13/h1-5H,6-7H2

Molecular Properties:
- Polar Surface Area: 66.9 Ų
- LogP: 3.2