General Characteristics
2D structure
NatID 1218
Common Name NatID_1218
Molecular Formula C24H38O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 374.282 g/mol
Other names

 

Representations
Smiles CCOC(=O)/C=C/C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C
Inchi InChI=1S/C24H38O3/c1-7-26-20(25)10-8-14-22(5)16-17-24(27-22)18(2)11-12-19-21(3,4)13-9-15-23(19,24)6/h8,10-11,19H,7,9,12-17H2,1-6H3/b10-8+/t19-,22+,23-,24+/m0/s1
Inchi Key BGBHRGHJXNICTI-IGHCENTOSA-N
3D Structure

 

Calculated Properties
clogP 5.99
TPSA 35.53
HBD 0
HBA 3
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9479 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