General Characteristics
2D structure
NatID 1212
Common Name NatID_1212
Molecular Formula C39H54N2O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 598.413 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)N(Cc1ccccc1)C(C)(C)C(=O)Nc1c(C)cccc1C)O2
Inchi InChI=1S/C39H54N2O3/c1-27-15-13-16-28(2)33(27)40-34(43)36(6,7)41(26-30-17-11-10-12-18-30)32(42)25-37(8)23-24-39(44-37)29(3)19-20-31-35(4,5)21-14-22-38(31,39)9/h10-13,15-19,31H,14,20-26H2,1-9H3,(H,40,43)/t31-,37-,38-,39+/m0/s1
Inchi Key AGBLSDMJJUQHIL-VIKIIVNJSA-N
3D Structure

 

Calculated Properties
clogP 8.93
TPSA 58.64
HBD 1
HBA 3
Rotatable Bonds 7
Aromatic Rings 2
Heavy Atoms 44
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9473 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