General Characteristics
2D structure
NatID 1188
Common Name NatID_1188
Molecular Formula C20H34O2
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 306.256 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCO)O2
Inchi InChI=1S/C20H34O2/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/h7,16,21H,6,8-14H2,1-5H3/t16-,18-,19-,20+/m0/s1
Inchi Key UEIPJHHLOSFGGH-FRYIKTPZSA-N
3D Structure

 

Calculated Properties
clogP 4.86
TPSA 29.46
HBD 1
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
9449 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