General Characteristics
2D structure
NatID 1202
Common Name NatID_1202
Molecular Formula C21H32Br2O
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 458.082 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC=C(Br)Br)O2
Inchi InChI=1S/C21H32Br2O/c1-15-7-8-16-18(2,3)10-6-11-20(16,5)21(15)14-13-19(4,24-21)12-9-17(22)23/h7,9,16H,6,8,10-14H2,1-5H3/t16-,19+,20-,21+/m0/s1
Inchi Key WPGOAZOYDIVLNR-NASSWSRMSA-N
3D Structure

 

Calculated Properties
clogP 7.50
TPSA 9.23
HBD 0
HBA 1
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
9463 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