General Characteristics
2D structure
NatID 1239
Common Name NatID_1239
Molecular Formula C17H22O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 306.147 g/mol
Other names 947490-89-3

 

Representations
Smiles C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)CC/C(=C\OC(C)=O)[C@H]21
Inchi InChI=1S/C17H22O5/c1-9-12-6-7-17(3)13(19)5-4-11(8-21-10(2)18)14(17)15(12)22-16(9)20/h8,12-15,19H,1,4-7H2,2-3H3/b11-8+/t12-,13-,14+,15-,17-/m0/s1
Inchi Key NZPKISDAGOXSAP-GLMUPHMASA-N
3D Structure

 

Calculated Properties
clogP 2.10
TPSA 72.83
HBD 1
HBA 5
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9521 Mikania campanulata No Very High Krautmann, M., de Riscala, E. C., Burgueño-Tapia, E., Mora-Pérez, Y., Catalán, C. A. N., & Joseph-Nathan, P. (2007). C-15-Functionalized Eudesmanolides from Mikania campanulata. Journal of Natural Products, 70(7), 1173–1179. https://doi.org/10.1021/np070154t

 

Bioassay ID NPASS ID Target Activity type Activity