Molecule ID: 10792075

IUPAC Name: (2E,4E,6E)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-8-methyldeca-2,4,6-trienamide

Description: The molecule is an epoxide isolated from Streptomyces sp. E-1511. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and an antibiotic. It has a role as an antimicrobial agent, an anti-inflammatory agent, an EC 3.4.22.36 (caspase-1) inhibitor and a bacterial metabolite. It is an enol, a cyclic ketone, an epoxide, a tertiary alcohol and a monocarboxylic acid amide.

SMILES: CCC(C)/C=C/C=C/C=C/C(O)=NC1=C[C@@](O)(/C=C/C=C/C=C/C(O)=NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O

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

InChI: InChI=1S/C29H32N2O7/c1-3-19(2)12-8-4-5-9-13-23(34)30-20-18-29(37,28-27(38-28)26(20)36)17-11-7-6-10-14-24(35)31-25-21(32)15-16-22(25)33/h4-14,17-19,27-28,32,37H,3,15-16H2,1-2H3,(H,30,34)(H,31,35)/b5-4+,7-6+,12-8+,13-9+,14-10+,17-11+/t19?,27-,28-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 2.6