General Characteristics
2D structure
NatID 1199
Common Name NatID_1199
Molecular Formula C30H39N3O
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 457.309 g/mol
Other names

 

Representations
Smiles C#Cc1cccc(-c2cn(CC[C@]3(C)CC[C@@]4(O3)C(C)=CC[C@H]3C(C)(C)CCC[C@@]34C)nn2)c1
Inchi InChI=1S/C30H39N3O/c1-7-23-10-8-11-24(20-23)25-21-33(32-31-25)19-18-28(5)16-17-30(34-28)22(2)12-13-26-27(3,4)14-9-15-29(26,30)6/h1,8,10-12,20-21,26H,9,13-19H2,2-6H3/t26-,28-,29-,30+/m0/s1
Inchi Key GOJSLCPYAWMCBE-ZVVXMFRTSA-N
3D Structure

 

Calculated Properties
clogP 6.81
TPSA 39.94
HBD 0
HBA 4
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 34
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9460 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