Molecule ID: 13854967

IUPAC Name: (1R,2R,4aR,5R,8aS)-1-(2-hydroxyethyl)-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

Description: The molecule is a diterpenoid that is 13,14,15,16-tetranorlabdane substituted by hydroxy grousp at positions 8, 12 and 18. It has been isolated from the aerial parts of Crassocephalum mannii and has been shown to exhibit COX-1 and COX-2 activity. It has a role as a plant metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tertiary alcohol, a diterpenoid and a triol.

SMILES: C[C@@]1(CO)CCC[C@]2(C)[C@@H](CCO)[C@](C)(O)CC[C@@H]12

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

InChI: InChI=1S/C16H30O3/c1-14(11-18)7-4-8-15(2)12(14)5-9-16(3,19)13(15)6-10-17/h12-13,17-19H,4-11H2,1-3H3/t12-,13+,14-,15-,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 60.7 Ų
- LogP: 2.3