General Characteristics
2D structure
NatID 1187
Common Name NatID_1187
Molecular Formula C21H34O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 334.251 g/mol
Other names

 

Representations
Smiles COC(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C
Inchi InChI=1S/C21H34O3/c1-15-8-9-16-18(2,3)10-7-11-20(16,5)21(15)13-12-19(4,24-21)14-17(22)23-6/h8,16H,7,9-14H2,1-6H3/t16-,19-,20-,21+/m0/s1
Inchi Key TWPKVIVCLJTFPY-LRGNLBRXSA-N
3D Structure

 

Calculated Properties
clogP 5.04
TPSA 35.53
HBD 0
HBA 3
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9448 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