General Characteristics
2D structure
NatID 1196
Common Name NatID_1196
Molecular Formula C50H72N6O2
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 788.572 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCn1cc(-c3cccc(-c4cn(CC[C@]5(C)CC[C@@]6(O5)C(C)=CC[C@H]5C(C)(C)CCC[C@@]56C)nn4)c3)nn1)O2
Inchi InChI=1S/C50H72N6O2/c1-35-16-18-41-43(3,4)20-12-22-47(41,9)49(35)26-24-45(7,57-49)28-30-55-33-39(51-53-55)37-14-11-15-38(32-37)40-34-56(54-52-40)31-29-46(8)25-27-50(58-46)36(2)17-19-42-44(5,6)21-13-23-48(42,50)10/h11,14-17,32-34,41-42H,12-13,18-31H2,1-10H3/t41-,42-,45-,46-,47-,48-,49+,50+/m0/s1
Inchi Key BTEAGEZIKAAELI-USLNASQGSA-N
3D Structure

 

Calculated Properties
clogP 11.96
TPSA 79.88
HBD 0
HBA 8
Rotatable Bonds 8
Aromatic Rings 3
Heavy Atoms 58
Aromatic Carbocycles 1
Aromatic Heterocycles 2
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9457 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