General Characteristics
2D structure
NatID 1201
Common Name NatID_1201
Molecular Formula C21H32O
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 300.245 g/mol
Other names

 

Representations
Smiles C#CC[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C
Inchi InChI=1S/C21H32O/c1-7-11-19(5)14-15-21(22-19)16(2)9-10-17-18(3,4)12-8-13-20(17,21)6/h1,9,17H,8,10-15H2,2-6H3/t17-,19+,20-,21+/m0/s1
Inchi Key BAUKPUHJARMXAN-FYZZASKESA-N
3D Structure

 

Calculated Properties
clogP 5.50
TPSA 9.23
HBD 0
HBA 1
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
9462 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