General Characteristics
2D structure
NatID 20
Common Name Annuolide_A
Molecular Formula C15H18O3
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 246.126 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1CC=C(CO)[C@@H]12
Inchi InChI=1S/C15H18O3/c1-8-3-5-12-9(2)15(17)18-14(12)13-10(7-16)4-6-11(8)13/h4,11-14,16H,1-3,5-7H2/t11-,12+,13+,14+/m1/s1
Inchi Key XIKLPPAERLRBPO-RFGFWPKPSA-N
3D Structure

 

Calculated Properties
clogP 1.99
TPSA 46.53
HBD 1
HBA 3
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 18
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
Source Semisynthetic? Confidence level References
Aldama tucumanensis No High Meragelman, K. M., Espinar, L. A., Sosa, V. E., Uriburu, M. L., & de la Fuente, J. R. (1996). Terpenoid constituents of Viguiera tucumanensis. Phytochemistry, 41(2), 499–502. https://doi.org/10.1016/0031-9422(95)00584-6