General Characteristics
2D structure
NatID 513
Common Name ácido 3-oxo-γ-cóstico
Molecular Formula C15H20O3
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 248.141 g/mol
Other names

 

Representations
Smiles C=C(C(=O)O)[C@H]1CC[C@]2(C)CC(=O)C=C(C)C2C1
Inchi InChI=1S/C15H20O3/c1-9-6-12(16)8-15(3)5-4-11(7-13(9)15)10(2)14(17)18/h6,11,13H,2,4-5,7-8H2,1,3H3,(H,17,18)/t11-,13?,15+/m0/s1
Inchi Key MXMPLGVCLCXRPF-LKVSRFHLSA-N
3D Structure

 

Calculated Properties
clogP 2.97
TPSA 54.37
HBD 1
HBA 2
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 18
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9926 Tessaria absinthioides No High Kurina Sanz, M. B., Donadel, O. J., Rossomando, P. C., Tonn, C. E., & Guerreiro, E. (1997). Sesquiterpenes from Tessaria absinthioides. Phytochemistry, 44(5), 897–900. https://doi.org/10.1016/s0031-9422(96)00590-0

 

Bioassay ID NPASS ID Target Activity type Activity