Molecule ID: 6531176

IUPAC Name: [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (E)-2-methylbut-2-enoate

Description: The molecule is a lactone which is 9-methyl-1,5-dioxonane-2,6-dione substituted by a benzyl group at position 8, a [(3-hydroxy-4-methoxypyridine-2-yl)carbonyl]amino group at position 3 and a (2-methylbut-2-enoyl)oxy group at position 7. It is isolated from the mycelia cake of Streptomyces sp. 517-02 and exhibits potent antifungal activity. It has a role as an antimicrobial agent, an antifungal agent and a bacterial metabolite. It is a lactone, an aromatic ether, a monohydroxypyridine, an aromatic amide and a monocarboxylic acid amide.

SMILES: C/C=C(\C)C(=O)OC1C(C)OC(=O)C(NC(=O)c2nccc(OC)c2O)COC(=O)C1Cc1ccccc1

SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C27H30N2O9/c1-5-15(2)25(32)38-23-16(3)37-27(34)19(29-24(31)21-22(30)20(35-4)11-12-28-21)14-36-26(33)18(23)13-17-9-7-6-8-10-17/h5-12,16,18-19,23,30H,13-14H2,1-4H3,(H,29,31)/b15-5+

Molecular Properties:
- Polar Surface Area: 150.0 Ų
- LogP: 3.8