General Characteristics
2D structure
NatID 1219
Common Name NatID_1219
Molecular Formula C23H38O2
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 346.287 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(C/C=C(\C)CO)O2
Inchi InChI=1S/C23H38O2/c1-17(16-24)10-13-21(5)14-15-23(25-21)18(2)8-9-19-20(3,4)11-7-12-22(19,23)6/h8,10,19,24H,7,9,11-16H2,1-6H3/b17-10+/t19-,21+,22-,23+/m0/s1
Inchi Key UXIGFXYZNQRAAP-UYUOKSABSA-N
3D Structure

 

Calculated Properties
clogP 5.81
TPSA 29.46
HBD 1
HBA 2
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9480 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