Molecule ID: 16723444

IUPAC Name: (1S,2S,3aS,5aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,3a,4,5,8,9,9b-octahydrobenzo[e][1]benzofuran-2,5a-diol

Description: The molecule is a sesquiterpenoid that is 1,2,3a,4,5,5a,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 5a. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a cyclic ether, a diol, an organic heterotricyclic compound and a sesquiterpenoid.

SMILES: C[C@H]1[C@H]2[C@H](CC[C@]3(O)C=CC[C@H](C)[C@@]23C)O[C@@H]1O

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

InChI: InChI=1S/C15H24O3/c1-9-5-4-7-15(17)8-6-11-12(14(9,15)3)10(2)13(16)18-11/h4,7,9-13,16-17H,5-6,8H2,1-3H3/t9-,10-,11-,12-,13-,14-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 49.7 Ų
- LogP: 2.2