General Characteristics
2D structure
NatID 1194
Common Name NatID_1194
Molecular Formula C24H36N2O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 400.273 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCOC(=O)n1ccnc1)O2
Inchi InChI=1S/C24H36N2O3/c1-18-7-8-19-21(2,3)9-6-10-23(19,5)24(18)12-11-22(4,29-24)13-16-28-20(27)26-15-14-25-17-26/h7,14-15,17,19H,6,8-13,16H2,1-5H3/t19-,22-,23-,24+/m0/s1
Inchi Key HLKXQNFTGFCJOU-ZNEWLNCYSA-N
3D Structure

 

Calculated Properties
clogP 5.75
TPSA 53.35
HBD 0
HBA 5
Rotatable Bonds 3
Aromatic Rings 1
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9455 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