General Characteristics
2D structure
NatID 1214
Common Name NatID_1214
Molecular Formula C38H60N2O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 592.460 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)N(Cc1ccccc1)C(C)(C)C(=O)NC(C)(C)C(C)(C)C)O2
Inchi InChI=1S/C38H60N2O3/c1-27-19-20-29-33(5,6)21-16-22-37(29,12)38(27)24-23-36(11,43-38)25-30(41)40(26-28-17-14-13-15-18-28)34(7,8)31(42)39-35(9,10)32(2,3)4/h13-15,17-19,29H,16,20-26H2,1-12H3,(H,39,42)/t29-,36-,37-,38+/m0/s1
Inchi Key ICHMCWGAKQTBPI-RHOXKHGNSA-N
3D Structure

 

Calculated Properties
clogP 8.62
TPSA 58.64
HBD 1
HBA 3
Rotatable Bonds 7
Aromatic Rings 1
Heavy Atoms 43
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9475 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