General Characteristics
2D structure
NatID 1200
Common Name NatID_1200
Molecular Formula C32H55N3O
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 497.435 g/mol
Other names

 

Representations
Smiles CCCCCCCCCCc1cn(CC[C@]2(C)CC[C@@]3(O2)C(C)=CC[C@H]2C(C)(C)CCC[C@@]23C)nn1
Inchi InChI=1S/C32H55N3O/c1-7-8-9-10-11-12-13-14-16-27-25-35(34-33-27)24-23-30(5)21-22-32(36-30)26(2)17-18-28-29(3,4)19-15-20-31(28,32)6/h17,25,28H,7-16,18-24H2,1-6H3/t28-,30-,31-,32+/m0/s1
Inchi Key OEKPGFXEDREGQI-BNAYGLTLSA-N
3D Structure

 

Calculated Properties
clogP 8.84
TPSA 39.94
HBD 0
HBA 4
Rotatable Bonds 12
Aromatic Rings 1
Heavy Atoms 36
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9461 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