General Characteristics
2D structure
NatID 1220
Common Name NatID_1220
Molecular Formula C25H40O3
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 388.298 g/mol
Other names

 

Representations
Smiles CCOC(=O)/C(C)=C/C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C
Inchi InChI=1S/C25H40O3/c1-8-27-21(26)18(2)12-15-23(6)16-17-25(28-23)19(3)10-11-20-22(4,5)13-9-14-24(20,25)7/h10,12,20H,8-9,11,13-17H2,1-7H3/b18-12+/t20-,23+,24-,25+/m0/s1
Inchi Key HABSJLCIUWZVJD-XBQQJLAASA-N
3D Structure

 

Calculated Properties
clogP 6.38
TPSA 35.53
HBD 0
HBA 3
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9481 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