Molecule ID: 25243252

IUPAC Name: (1S,11S)-11-(hydroxymethyl)-15-methyl-6-nitro-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3(8),4,6-triene-10,14-dione

Description: The molecule is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains Sphingomonas and Aspergillus fumigatus, and exhibits cytotoxic activity against four human cancer cell lines: HCT-116, A549, AGS, and DU145. It has a role as an antimicrobial agent, an antineoplastic agent and an Aspergillus metabolite. It is an organic disulfide, a pyrazinoindole, a C-nitro compound and an organic heterotetracyclic compound.

SMILES: CN1C(=O)[C@@]23Cc4ccc([N+](=O)[O-])cc4N2C(=O)[C@]1(CO)SS3

SELFIES: [C][N][C][=Branch1][C][=O][C@@][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N][Ring1][N][C][=Branch1][C][=O][C@][Ring2][Ring1][C][Branch1][Ring1][C][O][S][S][Ring2][Ring1][Ring1]

InChI: InChI=1S/C13H11N3O5S2/c1-14-10(18)12-5-7-2-3-8(16(20)21)4-9(7)15(12)11(19)13(14,6-17)23-22-12/h2-4,17H,5-6H2,1H3/t12-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: 0.7