General Characteristics
2D structure
NatID 38
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-JISBIHODSA-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
9254 Ambrosia tenuifolia No Very High Oberti, J. C., Silva, G. L., Sosa, V. E., Kulanthaivel, P., & Herz, W. (1986). Ambrosanolides and secoambrosanolides from Ambrosia tenuifolia. Phytochemistry, 25(6), 1355–1358. https://doi.org/10.1016/s0031-9422(00)81289-3
9299 Ambrosia artemisiifolia var. elatior No Unknown Silva, G. L., Oberti, J. C., & Herz, W. (1992). Sesquiterpene lactones and other constituents of argentine Ambrosia species. Phytochemistry, 31(3), 859–861. https://doi.org/10.1016/0031-9422(92)80029-e
9709 Ambrosia scabra No Unknown Sülsen, V. P., Cazorla, S. I., Frank, F. M., Laurella, L. C., Muschietti, L. V., Catalán, C. A., Martino, V. S., & Malchiodi, E. L. (2013). Natural Terpenoids from Ambrosia Species Are Active In Vitro and In Vivo against Human Pathogenic Trypanosomatids. PLoS Neglected Tropical Diseases, 7(10), e2494. https://doi.org/10.1371/journal.pntd.0002494

 

Bioassay ID NPASS ID Target Activity type Activity