General Characteristics
2D structure
NatID 54
Common Name Undefined (C2)
Molecular Formula C19H24O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 348.157 g/mol
Other names

 

Representations
Smiles C=C(C)C(=O)O[C@H]1CC(CO)=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12
Inchi InChI=1S/C19H24O6/c1-10(2)17(21)23-13-8-12(9-20)6-5-7-19(4)16(25-19)15-14(13)11(3)18(22)24-15/h6,13-16,20H,1,3,5,7-9H2,2,4H3/t13-,14-,15-,16+,19+/m0/s1
Inchi Key AFQQBXILQNQSCA-XHWCBRGXSA-N
3D Structure

 

Calculated Properties
clogP 1.83
TPSA 85.36
HBD 1
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
9794 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