Molecule ID: 23427220

IUPAC Name: (E)-N-[2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]-2-methylbut-2-enamide

Description: The molecule is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enamide, an enone, an organic heterotetracyclic compound, an ether and a secondary carboxamide. It derives from a tiglic acid.

SMILES: C/C=C(\C)C(O)=NCC(OC)C1=CC(=O)c2nccc3c2c1nc1ccccc13

SELFIES: [C][/C][=C][Branch1][C][\C][C][Branch1][C][O][=N][C][C][Branch1][Ring1][O][C][C][=C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]

InChI: InChI=1S/C23H21N3O3/c1-4-13(2)23(28)25-12-19(29-3)16-11-18(27)22-20-15(9-10-24-22)14-7-5-6-8-17(14)26-21(16)20/h4-11,19H,12H2,1-3H3,(H,25,28)/b13-4+

Molecular Properties:
- Polar Surface Area: 81.2 Ų
- LogP: 2.5