Molecule ID: 23427217

IUPAC Name: 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]-3-methylbut-2-enamide

Description: The molecule is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic 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 organic heterotetracyclic compound, an enamide, a secondary alcohol, an enone and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid.

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

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

Molecular Properties:
- Polar Surface Area: 92.2 Ų
- LogP: 2.2