General Characteristics
2D structure
NatID 1369
Common Name NatID_1369
Molecular Formula C21H28O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 392.184 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H]3O[C@@H]3C[C@@H](OC(=O)C(C)CC)[C@@H]12
Inchi InChI=1S/C21H28O7/c1-6-10(2)20(23)27-18-9-16-15(26-16)8-14(25-13(5)22)11(3)7-17-19(18)12(4)21(24)28-17/h7,10,14-19H,4,6,8-9H2,1-3,5H3/b11-7-/t10?,14-,15-,16+,17-,18+,19-/m0/s1
Inchi Key YODUBXPCXHPOQU-FOZCUWAESA-N
3D Structure

 

Calculated Properties
clogP 2.48
TPSA 91.43
HBD 0
HBA 7
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9773 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

 

Bioassay ID NPASS ID Target Activity type Activity