General Characteristics
2D structure
NatID 1154
Common Name NatID_1154
Molecular Formula C20H26O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 378.168 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2C/C(CO)=C\C[C@@H]3O[C@]3(COC(=O)C=C(C)C)[C@H](O)C[C@H]12
Inchi InChI=1S/C20H26O7/c1-11(2)6-18(23)25-10-20-16(22)8-14-12(3)19(24)26-15(14)7-13(9-21)4-5-17(20)27-20/h4,6,14-17,21-22H,3,5,7-10H2,1-2H3/b13-4+/t14-,15+,16-,17+,20-/m1/s1
Inchi Key TXEWHWXQOYTVAZ-NXCBVYSJSA-N
3D Structure

 

Calculated Properties
clogP 1.19
TPSA 105.59
HBD 2
HBA 7
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9351 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