General Characteristics
2D structure
NatID 1152
Common Name NatID_1152
Molecular Formula C22H28O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 404.184 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C\C/C=C(/COC(=O)C=C(C)C)[C@H](O)C[C@H]12
Inchi InChI=1S/C22H28O7/c1-13(2)8-21(25)28-12-17-7-5-6-16(11-27-15(4)23)9-20-18(10-19(17)24)14(3)22(26)29-20/h6-8,18-20,24H,3,5,9-12H2,1-2,4H3/b16-6+,17-7-/t18-,19-,20+/m1/s1
Inchi Key INQXSYVVRWDKAH-PYTMWKHTSA-N
3D Structure

 

Calculated Properties
clogP 2.55
TPSA 99.13
HBD 1
HBA 7
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9349 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