General Characteristics
2D structure
NatID 520
Common Name NatID_520
Molecular Formula C17H20O5
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 304.131 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@H]2C(=O)CC[C@H](C)[C@@]12C
Inchi InChI=1S/C17H20O5/c1-8-7-21-15-12(8)16(22-10(3)18)17(4)9(2)5-6-11(19)13(17)14(15)20/h7,9,13,16H,5-6H2,1-4H3/t9-,13+,16+,17+/m0/s1
Inchi Key JNEZMALSPBQSIO-UFEUNGEOSA-N
3D Structure

 

Calculated Properties
clogP 3.01
TPSA 73.58
HBD 0
HBA 5
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10030 Senecio filaginoides No Unknown de Salmeron, M., Kavka, J., & Giordano, O. (1983). Furanoeremophilanes inSenecio filaginoidesandS. pinnatus. Planta Medica, 47(04), 221–223. https://doi.org/10.1055/s-2007-969991

 

Bioassay ID NPASS ID Target Activity type Activity