Molecule ID: 16095273

IUPAC Name: (1S,10S,13R,15S)-1-hydroxy-10-methyl-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione

Description: The molecule is an organic heterotetracyclic compound that consists of 4,5,5a,9c-tetrahydro-3H-2a,9b-diazacyclopenta[jk]fluorene-1,3(2H)-dione substituted by a hydroxy group at position 5, a methyl group at position 2 and a 4-oxoquinazolin-3(4H)-yl group at position 4 (the 2S,4R,5aS,9cS stereoisomer). It is a cytotoxic alkaloid isolated from the endophytic fungus Chaetomium. It has a role as a metabolite. It is an organic heterotetracyclic compound, a member of quinazolines, a lactam and an indole alkaloid.

SMILES: C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H](n4cnc5ccccc5c4=O)C(=O)N1[C@@H]23

SELFIES: [C][C@H1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][O][C][C@@H1][Branch1][S][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring1][N][C@@H1][Ring2][Ring1][#Branch2][Ring2][Ring1][Ring1]

InChI: InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17+,21-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 93.5 Ų
- LogP: 0.8