General Characteristics
2D structure
NatID 521
Common Name NatID_521
Molecular Formula C17H20O4
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 288.136 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@@H]1c2c(C)coc2C(=O)C2=CCC[C@H](C)[C@]21C
Inchi InChI=1S/C17H20O4/c1-9-8-20-15-13(9)16(21-11(3)18)17(4)10(2)6-5-7-12(17)14(15)19/h7-8,10,16H,5-6H2,1-4H3/t10-,16+,17+/m0/s1
Inchi Key FAZNZOQAEBFDJI-LZVXQISVSA-N
3D Structure

 

Calculated Properties
clogP 3.75
TPSA 56.51
HBD 0
HBA 4
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 21
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9889 Senecio gilliesianus No High Guidugli, F. H., Pestchanker, M. J., De Salmeron, M. S. A., & Giordano, O. S. (1986). 1-Hydroxyplatyphyllide, a norsesquiterpene lactone from Senecio gilliesiano. Phytochemistry, 25(8), 1923–1926. https://doi.org/10.1016/s0031-9422(00)81175-9

 

Bioassay ID NPASS ID Target Activity type Activity