General Characteristics
2D structure
NatID 1189
Common Name NatID_1189
Molecular Formula C21H36O4S
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 384.233 g/mol
Other names

 

Representations
Smiles CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCOS(C)(=O)=O)O2
Inchi InChI=1S/C21H36O4S/c1-16-8-9-17-18(2,3)10-7-11-20(17,5)21(16)13-12-19(4,25-21)14-15-24-26(6,22)23/h8,17H,7,9-15H2,1-6H3/t17-,19-,20-,21+/m0/s1
Inchi Key ZBPYGCNIXAHOMD-ZIBCJSCZSA-N
3D Structure

 

Calculated Properties
clogP 4.84
TPSA 52.60
HBD 0
HBA 4
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9450 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