Molecule ID: 6223

IUPAC Name: (1R,7S,8S,11R)-7-hydroxy-11-(hydroxymethyl)-15-methyl-12,13-dithia-9,15-diazatetracyclo[9.2.2.01,9.03,8]pentadeca-3,5-diene-10,14-dione

Description: The molecule is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring; mycotoxin produced by several species of fungi. It has a role as a mycotoxin, an immunosuppressive agent, an EC 2.5.1.58 (protein farnesyltransferase) inhibitor, a proteasome inhibitor and an antifungal agent. It is an organic disulfide, a pyrazinoindole, an organic heterotetracyclic compound and a dipeptide.

SMILES: CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3

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

InChI: InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 132.0 Ų
- LogP: -0.7