Molecule ID: 16724522

IUPAC Name: (2S,8R,8aR)-5-(hydroxymethyl)-2-methyl-8-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-ol

Description: The molecule is a cadinane sesquiterpenoid that is 1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol substituted by hydroxymethyl group at position 5, isopropyl group at position 8 and a methyl group at position 2 (the 2S,8R,8aR stereoisomer). Isolated from the culture broth of Tyromyces chioneus, it exhibits anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a cadinane sesquiterpenoid, a tertiary alcohol, a secondary alcohol and a carbobicyclic compound.

SMILES: CC(C)[C@H]1CCC(CO)=C2CC[C@](C)(O)C[C@@H]21

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

InChI: InChI=1S/C15H26O2/c1-10(2)12-5-4-11(9-16)13-6-7-15(3,17)8-14(12)13/h10,12,14,16-17H,4-9H2,1-3H3/t12-,14-,15+/m1/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 1.8