Molecule ID: 25154887

IUPAC Name: (2R,3S,4E,6E)-7-(3-methylpyridin-2-yl)hepta-4,6-diene-2,3-diol

Description: The molecule is a diol that is hepta-4,6-diene-2,3-diol substituted by a 3-methylpyridin-2-yl group at position 7 (the 2R,3S,4E,6E stereoisomer). It is isolated from the culture broth of Kitasatospora sp. IFM10917 and exhibits cytotoxicity against human colon carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a member of pyridines, a diol and a secondary alcohol.

SMILES: Cc1cccnc1/C=C/C=C/[C@H](O)[C@@H](C)O

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

InChI: InChI=1S/C13H17NO2/c1-10-6-5-9-14-12(10)7-3-4-8-13(16)11(2)15/h3-9,11,13,15-16H,1-2H3/b7-3+,8-4+/t11-,13+/m1/s1

Molecular Properties:
- Polar Surface Area: 53.4 Ų
- LogP: 1.4