Molecule ID: 129900394

IUPAC Name: (1R,2R,4S,9R,10R)-2-hydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadec-13-en-16-one

Description: The molecule is an abietane diterpenoid found in the medicinal plant Isodon rubescens that is 7alpha,8beta-dihydroxyabiet-13-ene in which the 20-methyl group has undergone formal oxidation to the corresponding carboxy group and condensed with the 8-hydroxy group to give the corresponding gamma-lactone. It has shown inhibitory activity against biofilm formation of the dental bacterium Streptococcus mutans. It has a role as an antibacterial agent and a plant metabolite. It is a tetracyclic diterpenoid, a gamma-lactone, a secondary alcohol, an olefinic compound and an abietane diterpenoid.

SMILES: CC(C)C1=C[C@]23OC(=O)[C@@]4(CCCC(C)(C)[C@@H]4C[C@H]2O)[C@H]3CC1

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

InChI: InChI=1S/C20H30O3/c1-12(2)13-6-7-14-19-9-5-8-18(3,4)15(19)10-16(21)20(14,11-13)23-17(19)22/h11-12,14-16,21H,5-10H2,1-4H3/t14-,15+,16-,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 3.7