Molecule ID: 42604342

IUPAC Name: (1R,2R,4aR,6S,8aS)-6-(1,2-dihydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2-diol

Description: The molecule is an sesquiterpenoid that is decahydronaphthalene substituted by hydroxy groups at positions 1 and 2, a methyl group at position 8a, a methylidene group at position 4 and a 1,2-dihydroxypropan-2-yl at position 6 (the 1R,2R,4aR,6S,8aS stereoisomer). Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a tetrol, a secondary alcohol, a carbobicyclic compound, a primary alcohol and a sesquiterpenoid.

SMILES: C=C1C[C@@H](O)[C@H](O)[C@@]2(C)CC[C@H](C(C)(O)CO)C[C@H]12

SELFIES: [C][=C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][C][C][C][C@H1][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][O][C][O][C][C@H1][Ring2][Ring1][C][Ring1][N]

InChI: InChI=1S/C15H26O4/c1-9-6-12(17)13(18)14(2)5-4-10(7-11(9)14)15(3,19)8-16/h10-13,16-19H,1,4-8H2,2-3H3/t10-,11+,12+,13-,14-,15?/m0/s1

Molecular Properties:
- Polar Surface Area: 80.9 Ų
- LogP: 0.2