General Characteristics
2D structure
NatID 1195
Common Name NatID_1195
Molecular Formula C52H76N6O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 848.593 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCn1cc(COc3cccc(OCc4cn(CC[C@]5(C)CC[C@@]6(O5)C(C)=CC[C@H]5C(C)(C)CCC[C@@]56C)nn4)c3)nn1)O2
Inchi InChI=1S/C52H76N6O4/c1-37-16-18-43-45(3,4)20-12-22-49(43,9)51(37)26-24-47(7,61-51)28-30-57-33-39(53-55-57)35-59-41-14-11-15-42(32-41)60-36-40-34-58(56-54-40)31-29-48(8)25-27-52(62-48)38(2)17-19-44-46(5,6)21-13-23-50(44,52)10/h11,14-17,32-34,43-44H,12-13,18-31,35-36H2,1-10H3/t43-,44-,47-,48-,49-,50-,51+,52+/m0/s1
Inchi Key FXSOKSDKRDEWJA-XCLCEFKMSA-N
3D Structure

 

Calculated Properties
clogP 11.79
TPSA 98.34
HBD 0
HBA 10
Rotatable Bonds 12
Aromatic Rings 3
Heavy Atoms 62
Aromatic Carbocycles 1
Aromatic Heterocycles 2
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
9456 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