General Characteristics
2D structure
NatID 55
Common Name Undefined (C3)
Molecular Formula C19H22O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 346.142 g/mol
Other names

 

Representations
Smiles C=C(C)C(=O)O[C@H]1C[C@@]2(C=O)O[C@@H]2CCC(C)=C[C@H]2OC(=O)C(=C)[C@@H]12
Inchi InChI=1S/C19H22O6/c1-10(2)17(21)24-14-8-19(9-20)15(25-19)6-5-11(3)7-13-16(14)12(4)18(22)23-13/h7,9,13-16H,1,4-6,8H2,2-3H3/t13-,14+,15-,16-,19+/m1/s1
Inchi Key VKFNOYMEICLQER-INJPQVFBSA-N
3D Structure

 

Calculated Properties
clogP 2.04
TPSA 82.20
HBD 0
HBA 6
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9795 Dimerostemma aspilioides No High Silva, G. L., Gil, R. R., Sosa, V. E., & Suárez, A. R. (1992). Structural and conformation analysis of sesquiterpene lactones by proton nuclear magnetic resonance. Phytochemical Analysis, 3(6), 258–262. https://doi.org/10.1002/pca.2800030605

 

Bioassay ID NPASS ID Target Activity type Activity