General Characteristics
2D structure
NatID 1192
Common Name NatID_1192
Molecular Formula C24H37NO3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 387.277 g/mol
Other names

 

Representations
Smiles C#CCNC(=O)OCC[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C
Inchi InChI=1S/C24H37NO3/c1-7-16-25-20(26)27-17-15-22(5)13-14-24(28-22)18(2)9-10-19-21(3,4)11-8-12-23(19,24)6/h1,9,19H,8,10-17H2,2-6H3,(H,25,26)/t19-,22-,23-,24+/m0/s1
Inchi Key OXYXXWXABHLERL-ZNEWLNCYSA-N
3D Structure

 

Calculated Properties
clogP 5.23
TPSA 47.56
HBD 1
HBA 3
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9453 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