General Characteristics
2D structure
NatID 1156
Common Name NatID_1156
Molecular Formula C22H28O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 420.178 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C\C[C@@H]3O[C@]3(COC(=O)C=C(C)C)[C@H](O)C[C@H]12
Inchi InChI=1S/C22H28O8/c1-12(2)7-20(25)28-11-22-18(24)9-16-13(3)21(26)29-17(16)8-15(10-27-14(4)23)5-6-19(22)30-22/h5,7,16-19,24H,3,6,8-11H2,1-2,4H3/b15-5+/t16-,17+,18-,19+,22-/m1/s1
Inchi Key IIXZMAXINFNCGN-DGRDYZOHSA-N
3D Structure

 

Calculated Properties
clogP 1.77
TPSA 111.66
HBD 1
HBA 8
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9353 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