General Characteristics
2D structure
NatID 1203
Common Name NatID_1203
Molecular Formula C20H32O2
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 304.240 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC=O)O2
Inchi InChI=1S/C20H32O2/c1-15-7-8-16-17(2,3)9-6-10-19(16,5)20(15)12-11-18(4,22-20)13-14-21/h7,14,16H,6,8-13H2,1-5H3/t16-,18-,19-,20+/m0/s1
Inchi Key SPSDMXNIKLRSSZ-FRYIKTPZSA-N
3D Structure

 

Calculated Properties
clogP 5.07
TPSA 26.30
HBD 0
HBA 2
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9464 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