General Characteristics
2D structure
NatID 1190
Common Name NatID_1190
Molecular Formula C44H70N4O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 718.540 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCOC(=O)NCc1cn(CC[C@]3(C)CC[C@@]4(O3)C(C)=CC[C@H]3C(C)(C)CCC[C@@]34C)nn1)O2
Inchi InChI=1S/C44H70N4O4/c1-31-13-15-34-37(3,4)17-11-19-41(34,9)43(31)23-21-39(7,51-43)25-27-48-30-33(46-47-48)29-45-36(49)50-28-26-40(8)22-24-44(52-40)32(2)14-16-35-38(5,6)18-12-20-42(35,44)10/h13-14,30,34-35H,11-12,15-29H2,1-10H3,(H,45,49)/t34-,35-,39-,40-,41-,42-,43+,44+/m0/s1
Inchi Key KFFCXMABKJBQAV-QDACOJDASA-N
3D Structure

 

Calculated Properties
clogP 10.27
TPSA 87.50
HBD 1
HBA 7
Rotatable Bonds 8
Aromatic Rings 1
Heavy Atoms 52
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9451 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