General Characteristics
2D structure
NatID 701
Common Name psilostachyin
Molecular Formula C15H20O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 280.131 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]1(CCC(=O)O1)[C@@]2(C)O
Inchi InChI=1S/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10+,12+,14-,15+/m0/s1
Inchi Key IRPFOXRBPHCCTG-IGAQZXKNSA-N
3D Structure

 

Calculated Properties
clogP 1.34
TPSA 72.83
HBD 1
HBA 5
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 20
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9769 Ambrosia scabra No Unknown Sülsen, V. P., & Martino, V. S. (2018). Sesquiterpene Lactones. Springer Cham, https://doi.org/10.1007/978-3-319-78274-4 Barrera, P., Sülsen, V. P., Lozano, E., Rivera, M., Beer, M. F., Tonn, C., Martino, V. S., & Sosa, M. A. (2013). Natural Sesquiterpene Lactones Induce Oxidative Stress inLeishmania mexicana. Evidence-Based Complementary and Alternative Medicine, 2013, 1–6. https://doi.org/10.1155/2013/163404

 

Bioassay ID NPASS ID Target Activity type Activity