General Characteristics
2D structure
NatID 1153
Common Name NatID_1153
Molecular Formula C20H24O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 360.157 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2C/C(C=O)=C\CC[C@]3(COC(=O)C=C(C)C)O[C@@H]3C[C@H]12
Inchi InChI=1S/C20H24O6/c1-12(2)7-18(22)24-11-20-6-4-5-14(10-21)8-16-15(9-17(20)26-20)13(3)19(23)25-16/h5,7,10,15-17H,3-4,6,8-9,11H2,1-2H3/b14-5+/t15-,16+,17-,20-/m1/s1
Inchi Key HGCYKZMJUGVUQS-HLIGTUJASA-N
3D Structure

 

Calculated Properties
clogP 2.43
TPSA 82.20
HBD 0
HBA 6
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9350 Mikania thapsoides No Very High Catalán, C. A. N., del R. Cuenca, M., Hernández, L. R., & Joseph-Nathan, P. (2003). cis,cis-Germacranolides and Melampolides from Mikania thapsoides. Journal of Natural Products, 66(7), 949–953. https://doi.org/10.1021/np030055p

 

Bioassay ID NPASS ID Target Activity type Activity