General Characteristics
2D structure
NatID 1208
Common Name NatID_1208
Molecular Formula C38H52N2O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 584.398 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)N(c1ccccc1)C(C)(C)C(=O)Nc1c(C)cccc1C)O2
Inchi InChI=1S/C38H52N2O3/c1-26-15-13-16-27(2)32(26)39-33(42)35(6,7)40(29-17-11-10-12-18-29)31(41)25-36(8)23-24-38(43-36)28(3)19-20-30-34(4,5)21-14-22-37(30,38)9/h10-13,15-19,30H,14,20-25H2,1-9H3,(H,39,42)/t30-,36-,37-,38+/m0/s1
Inchi Key NDDJTKHUBPIDSQ-IMJZPFOWSA-N
3D Structure

 

Calculated Properties
clogP 8.93
TPSA 58.64
HBD 1
HBA 3
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 43
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9469 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