General Characteristics
2D structure
NatID 1198
Common Name NatID_1198
Molecular Formula C41H65N3O2
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 631.508 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCn1cc(C[C@]3(C)CC[C@@]4(O3)C(C)=CC[C@H]3C(C)(C)CCC[C@@]34C)nn1)O2
Inchi InChI=1S/C41H65N3O2/c1-29-13-15-32-34(3,4)17-11-19-38(32,9)40(29)23-21-36(7,45-40)25-26-44-28-31(42-43-44)27-37(8)22-24-41(46-37)30(2)14-16-33-35(5,6)18-12-20-39(33,41)10/h13-14,28,32-33H,11-12,15-27H2,1-10H3/t32-,33-,36-,37-,38-,39-,40+,41+/m0/s1
Inchi Key DATNAQNYRKMIFV-ZXEXYEBMSA-N
3D Structure

 

Calculated Properties
clogP 10.19
TPSA 49.17
HBD 0
HBA 5
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 46
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9459 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