General Characteristics
2D structure
NatID 1217
Common Name NatID_1217
Molecular Formula C22H36O2
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 332.272 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(C/C=C/CO)O2
Inchi InChI=1S/C22H36O2/c1-17-9-10-18-19(2,3)11-8-13-21(18,5)22(17)15-14-20(4,24-22)12-6-7-16-23/h6-7,9,18,23H,8,10-16H2,1-5H3/b7-6+/t18-,20+,21-,22+/m0/s1
Inchi Key CEXQXWUJGBLQRC-WPYBIJRNSA-N
3D Structure

 

Calculated Properties
clogP 5.42
TPSA 29.46
HBD 1
HBA 2
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9478 Grindelia pulchella No Very High Reta, G. F., Chiaramello, A. I., García, C., León, L. G., Martín, V. S., Padrón, J. M., Tonn, C. E., & Donadel, O. J. (2013). Derivatives of grindelic acid: From a non-active natural diterpene to synthetic antitumor derivatives. European Journal of Medicinal Chemistry, 67, 28–38. https://doi.org/10.1016/j.ejmech.2013.06.013

 

Bioassay ID NPASS ID Target Activity type Activity