General Characteristics
2D structure
NatID 1191
Common Name NatID_1191
Molecular Formula C44H72N2O6
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 724.539 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCOC(=O)NCCNC(=O)OCC[C@]1(C)CC[C@@]3(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]13C)O2
Inchi InChI=1S/C44H72N2O6/c1-31-13-15-33-37(3,4)17-11-19-41(33,9)43(31)23-21-39(7,51-43)25-29-49-35(47)45-27-28-46-36(48)50-30-26-40(8)22-24-44(52-40)32(2)14-16-34-38(5,6)18-12-20-42(34,44)10/h13-14,33-34H,11-12,15-30H2,1-10H3,(H,45,47)(H,46,48)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1
Inchi Key GQLSQWNARTWJRY-KUTQPOQPSA-N
3D Structure

 

Calculated Properties
clogP 10.20
TPSA 95.12
HBD 2
HBA 6
Rotatable Bonds 9
Aromatic Rings 0
Heavy Atoms 52
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9452 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