Molecule ID: 23427218

IUPAC Name: (E)-N-[2-hydroxy-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-hydroxyethyl)-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, a secondary alcohol and a secondary carboxamide. It derives from a tiglic acid.

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

SELFIES: [C][/C][=C][Branch1][C][\C][C][Branch1][C][O][=N][C][C][Branch1][C][O][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/C22H19N3O3/c1-3-12(2)22(28)24-11-18(27)15-10-17(26)21-19-14(8-9-23-21)13-6-4-5-7-16(13)25-20(15)19/h3-10,18,27H,11H2,1-2H3,(H,24,28)/b12-3+

Molecular Properties:
- Polar Surface Area: 92.2 Ų
- LogP: 2.0