General Characteristics
2D structure
NatID 1197
Common Name NatID_1197
Molecular Formula C48H76N6O2
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 768.603 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCn1cc(CCCCc3cn(CC[C@]4(C)CC[C@@]5(O4)C(C)=CC[C@H]4C(C)(C)CCC[C@@]45C)nn3)nn1)O2
Inchi InChI=1S/C48H76N6O2/c1-35-17-19-39-41(3,4)21-13-23-45(39,9)47(35)27-25-43(7,55-47)29-31-53-33-37(49-51-53)15-11-12-16-38-34-54(52-50-38)32-30-44(8)26-28-48(56-44)36(2)18-20-40-42(5,6)22-14-24-46(40,48)10/h17-18,33-34,39-40H,11-16,19-32H2,1-10H3/t39-,40-,43-,44-,45-,46-,47+,48+/m0/s1
Inchi Key WJANXPXLDUMJBS-RNFDWEMOSA-N
3D Structure

 

Calculated Properties
clogP 11.20
TPSA 79.88
HBD 0
HBA 8
Rotatable Bonds 11
Aromatic Rings 2
Heavy Atoms 56
Aromatic Carbocycles 0
Aromatic Heterocycles 2
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9458 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