Molecule ID: 53466546

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

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

SMILES: C/C=C(\C)C(=O)OC[C@@]1(O)CCC[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)C[C@H](O)[C@]21CO

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

InChI: InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-24(30)9-6-7-19-23(4,10-8-18-12-21(28)31-13-18)17(3)11-20(27)25(19,24)14-26/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: 3.1