General Characteristics
2D structure
NatID 1204
Common Name NatID_1204
Molecular Formula C20H33N3O
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 331.262 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCN=[N+]=[N-])O2
Inchi InChI=1S/C20H33N3O/c1-15-7-8-16-17(2,3)9-6-10-19(16,5)20(15)12-11-18(4,24-20)13-14-22-23-21/h7,16H,6,8-14H2,1-5H3/t16-,18-,19-,20+/m0/s1
Inchi Key COZYRFOFKOTOJH-FRYIKTPZSA-N
3D Structure

 

Calculated Properties
clogP 6.18
TPSA 57.99
HBD 0
HBA 2
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9465 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