Molecule ID: 16742799

IUPAC Name: (1R,3aR,4S,7R,8S,8aS)-1,4-dimethyl-7-propan-2-yl-3,3a,5,6,8,8a-hexahydro-2H-azulene-1,4,7,8-tetrol

Description: The molecule is a guaiane sesquiterpenoid that is 1,5-cis-guaiane substituted by hydroxy groups at positions 4, 6, 7 and 10. It is isolated from the rhizomes of Alisma orientale and exhibits antihepatitis B activity. It has a role as a metabolite and an anti-HBV agent. It is a guaiane sesquiterpenoid, a tertiary alcohol, a secondary alcohol and a carbobicyclic compound.

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

SELFIES: [C][C][Branch1][C][C][C@][Branch1][C][O][C][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Ring1][#Branch1][C@@H1][Ring1][#C][O]

InChI: InChI=1S/C15H28O4/c1-9(2)15(19)8-7-13(3,17)10-5-6-14(4,18)11(10)12(15)16/h9-12,16-19H,5-8H2,1-4H3/t10-,11+,12+,13+,14-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 80.9 Ų
- LogP: 0.8