General Characteristics
2D structure
NatID 1211
Common Name NatID_1211
Molecular Formula C35H54N2O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 550.413 g/mol
Other names

 

Representations
Smiles CCCCNC(=O)C(C)(C)N(Cc1ccccc1)C(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C
Inchi InChI=1S/C35H54N2O3/c1-9-10-23-36-30(39)32(5,6)37(25-27-15-12-11-13-16-27)29(38)24-33(7)21-22-35(40-33)26(2)17-18-28-31(3,4)19-14-20-34(28,35)8/h11-13,15-17,28H,9-10,14,18-25H2,1-8H3,(H,36,39)/t28-,33-,34-,35+/m0/s1
Inchi Key GYRQUKTUARVSLN-HDLUQUBHSA-N
3D Structure

 

Calculated Properties
clogP 7.59
TPSA 58.64
HBD 1
HBA 3
Rotatable Bonds 9
Aromatic Rings 1
Heavy Atoms 40
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9472 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