Molecule ID: 11481776

IUPAC Name: (3S,3aS,5R,8aS)-8a-hydroperoxy-3-methyl-8-methylidene-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene

Description: The molecule is a guaiane sesquiterpenoid that is guaia-10(15),11-diene substituted by a alpha-hydroperoxy group at position 1. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a guaiane sesquiterpenoid and a peroxol.

SMILES: C=C(C)[C@@H]1CCC(=C)[C@]2(OO)CC[C@H](C)[C@@H]2C1

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

InChI: InChI=1S/C15H24O2/c1-10(2)13-6-5-12(4)15(17-16)8-7-11(3)14(15)9-13/h11,13-14,16H,1,4-9H2,2-3H3/t11-,13+,14-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 29.5 Ų
- LogP: 3.7