Molecule ID: 45359507

IUPAC Name: 4-hydroxy-6-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]-2,3-dihydroisoindol-1-one

Description: The molecule is a member of the class of isoindoles that is isoindolin-1-one which is substituted at positions 4, 5 and 6 by hydroxy, triprenyloxy and methoxy groups, respectively. The alkaloid was isolated from the model fungus Aspegillus nidulans. It has a role as a metabolite. It is an alkaloid, a member of isoindoles, a gamma-lactam and a member of phenols. It contains a 2-trans,6-trans-farnesyl group.

SMILES: COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CN=C2O

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

InChI: InChI=1S/C24H33NO4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-29-23-21(28-5)14-19-20(22(23)26)15-25-24(19)27/h8,10,12,14,26H,6-7,9,11,13,15H2,1-5H3,(H,25,27)/b17-10+,18-12+

Molecular Properties:
- Polar Surface Area: 67.8 Ų
- LogP: 5.6