General Characteristics
2D structure
NatID 184
Common Name Santhemoidin A
Molecular Formula C22H24O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 400.152 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](OC(=O)c3ccoc3)[C@@H]12
Inchi InChI=1S/C22H24O7/c1-12-5-6-17(27-15(4)23)13(2)10-19-20(14(3)21(24)28-19)18(9-12)29-22(25)16-7-8-26-11-16/h5,7-8,10-11,17-20H,3,6,9H2,1-2,4H3/t17-,18+,19+,20+/m0/s1
Inchi Key GCDJINODTXYWBW-MTQWCTHYSA-N
3D Structure

 

Calculated Properties
clogP 3.52
TPSA 92.04
HBD 0
HBA 7
Rotatable Bonds 3
Aromatic Rings 1
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9844 Schkuhria pinnata No High Pacciaroni, A. D. V., Sosa, V. E., Espinar, L. A., & Oberti, J. C. (1995). Sesquiterpene lactones from Schkuhria pinnata. Phytochemistry, 39(1), 127–131. https://doi.org/10.1016/0031-9422(94)00914-f

 

Bioassay ID NPASS ID Target Activity type Activity