General Characteristics
2D structure
NatID 1030
Common Name NatID_1030
Molecular Formula C17H22O4
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 290.152 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@H]1CC[C@H]2C(=O)c3occ(C)c3C[C@]2(C)[C@H]1C
Inchi InChI=1S/C17H22O4/c1-9-8-20-16-12(9)7-17(4)10(2)14(21-11(3)18)6-5-13(17)15(16)19/h8,10,13-14H,5-7H2,1-4H3/t10-,13-,14-,17+/m0/s1
Inchi Key DNRRDPVILZFATO-KCGLVANISA-N
3D Structure

 

Calculated Properties
clogP 3.31
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
9155 Senecio neaei var. incisus No Unknown Pestchanker, M. J., Tonn, C. E., Rossomando, P. C., Giordano, O. S., & Guerreiro, E. (1996). Chemical Differences Between the NewSenecio hualtaranensisand the Closely RelatedS. Fabrisii. Sesquiterpenes and Pyrrolizidine Alkaloids in Three Further Species. Natural Product Letters, 8(1), 33–38. https://doi.org/10.1080/10575639608043236

 

Bioassay ID NPASS ID Target Activity type Activity