Molecule ID: 6442776

IUPAC Name: [(4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate

Description: The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, a triol, an enoate ester and a carbobicyclic compound.

SMILES: C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]1(O)CO)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2O

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

InChI: InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-25-19(7-6-9-24(25,30)14-26)23(4,17(3)11-20(25)27)10-8-18-12-21(28)31-13-18/h5,12,17,19-20,26-27,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24+,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 2.5