Molecule ID: 10696525

IUPAC Name: (2E,4E)-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]-7-methylocta-2,4-dienamide

Description: The molecule is a polyene antibiotic isolated from the fermentation broth of Streptomyces sp.E-1625 that exhibits inhibitory activity towards the recombinant human interleukin-1beta converting enzyme (ICE). It also shows weak antibacterial activity against strains like Enterococcus faecium, Staphylococcus aureus and Bacillus subtilis. It has a role as a metabolite, an anti-inflammatory agent and an antibacterial agent. It is a tertiary alcohol, an epoxide, a cyclic ketone, an enol, a polyene antibiotic, an enamide and a secondary carboxamide.

SMILES: CC(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][Branch1][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/C27H30N2O7/c1-17(2)10-6-5-8-11-21(32)28-18-16-27(35,26-25(36-26)24(18)34)15-9-4-3-7-12-22(33)29-23-19(30)13-14-20(23)31/h3-9,11-12,15-17,25-26,30,35H,10,13-14H2,1-2H3,(H,28,32)(H,29,33)/b4-3+,6-5+,11-8+,12-7+,15-9+/t25-,26-,27+/m1/s1

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: 1.9