Molecule ID: 54691339

IUPAC Name: 5-(1,4-dihydroxycyclohexyl)-1,4-dihydroxy-3-[(2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl]pyridin-2-one

Description: The molecule is a pyridine alkaloid that is 1,4-dihydroxypyridin-2(1H)-one substituted by a cis-1,4-dihydroxycyclohexyl group at position 5 and a (2E,4E,6E,8R,10R)-6,8,10-trimethyldodeca-2,4,6-trienoyl moiety at position 3. It is isolated from the mycelium of the entomogenous fungus, Paecilomyces militaris and has been found to induce pronounced neurite sprouting. It has a role as a metabolite. It is a pyridone, an enone, a secondary alcohol, a tertiary alcohol, a dihydroxypyridine, a pyridine alkaloid and an aromatic ketone.

SMILES: CC[C@@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(=O)c1c(O)c(C2(O)CCC(O)CC2)cn(O)c1=O

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

InChI: InChI=1S/C26H37NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32-33H,5,10-14H2,1-4H3/b8-6+,9-7+,18-15+/t17-,19-,20?,26?/m1/s1

Molecular Properties:
- Polar Surface Area: 118.0 Ų
- LogP: 4.2