General Characteristics
2D structure
NatID 44
Common Name Psilostachyin B
Molecular Formula C15H18O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 262.121 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C
Inchi InChI=1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15+/m0/s1
Inchi Key IOGFBFUSBVLQMS-PSOPSSQASA-N
3D Structure

 

Calculated Properties
clogP 2.29
TPSA 52.60
HBD 0
HBA 4
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 19
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9250 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
9297 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

 

Bioassay ID NPASS ID Target Activity type Activity