Molecule ID: 46224604

IUPAC Name: 5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

Description: The molecule is a bicyclic halimane-type diterpenoid produced by the pathogen Mycobacterium tuberculosis as a defense against macrophage attack. The structure was revised in 2010, having been initially thought to be tricyclic. The compound was originally named nosyberkol after it was first isolated in 2004 from a sponge, Raspailia sp., collected from the Nosy Be island of Madagascar. It has a role as a metabolite. It is a halimane diterpenoid, a tertiary alcohol and a carbobicyclic compound.

SMILES: C=CC(C)(O)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C

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

InChI: InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19?,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 5.6