Molecule ID: 637171

IUPAC Name: (1S,9S,11S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione

Description: The molecule is a tetracyclic diterpenoid isolated from Dracocephalum komarovii and has been shown to exhibit trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a tetracyclic diterpenoid, a bridged compound, a lactol and a member of p-quinones.

SMILES: COC1=C(C(C)C)C(=O)C2=C(C[C@@]34CCCC(C)(C)[C@@H]3C[C@]2(O)O4)C1=O

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

InChI: InChI=1S/C21H28O5/c1-11(2)14-17(23)15-12(16(22)18(14)25-5)9-20-8-6-7-19(3,4)13(20)10-21(15,24)26-20/h11,13,24H,6-10H2,1-5H3/t13-,20-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 2.8