General Characteristics
2D structure
NatID 1435
Common Name NatID_1435
Molecular Formula C24H30O10
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 478.184 g/mol
Other names 52229-61-5

 

Representations
Smiles CC=C(C)C(=O)OC1CC(C)(OC(C)=O)C(=O)CCC2(C)OC2C2OC(=O)C(COC(C)=O)=C12
Inchi InChI=1S/C24H30O10/c1-7-12(2)21(28)31-16-10-24(6,33-14(4)26)17(27)8-9-23(5)20(34-23)19-18(16)15(22(29)32-19)11-30-13(3)25/h7,16,19-20H,8-11H2,1-6H3
Inchi Key IVMHAUCBWSMYCF-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.88
TPSA 134.80
HBD 0
HBA 10
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
10069 Lessingianthus mollissimus No Unknown Catalán, C. A. N., de Iglesias, D. I. A., Kavka, J., Sosa, V. E., & Herz, W. (1986). Sesquiterpene Lactones and Other Constituents of Vernonia mollissima and Vernonia squamulosa. Journal of Natural Products, 49(2), 351–353. https://doi.org/10.1021/np50044a031

 

Bioassay ID NPASS ID Target Activity type Activity