General Characteristics
2D structure
NatID 1210
Common Name NatID_1210
Molecular Formula C37H57N3O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 607.435 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)N(Cc1ccccc1)C(C)(C)C(=O)NCCN1CCOCC1)O2
Inchi InChI=1S/C37H57N3O4/c1-28-14-15-30-33(2,3)16-11-17-36(30,7)37(28)19-18-35(6,44-37)26-31(41)40(27-29-12-9-8-10-13-29)34(4,5)32(42)38-20-21-39-22-24-43-25-23-39/h8-10,12-14,30H,11,15-27H2,1-7H3,(H,38,42)/t30-,35-,36-,37+/m0/s1
Inchi Key JEZXYYGIRVQIJM-VHVPYYPQSA-N
3D Structure

 

Calculated Properties
clogP 6.12
TPSA 71.11
HBD 1
HBA 5
Rotatable Bonds 9
Aromatic Rings 1
Heavy Atoms 44
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9471 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