General Characteristics
2D structure
NatID 1314
Common Name NatID_1314
Molecular Formula C21H34O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 350.246 g/mol
Other names

 

Representations
Smiles COC(=O)C[C@]1(C)CC[C@]2(O1)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]1O[C@]12C
Inchi InChI=1S/C21H34O4/c1-17(2)8-7-9-19(4)14(17)12-15-20(5,24-15)21(19)11-10-18(3,25-21)13-16(22)23-6/h14-15H,7-13H2,1-6H3/t14-,15+,18-,19-,20+,21-/m0/s1
Inchi Key QANDVVHKFKLLCQ-REQHKLIJSA-N
3D Structure

 

Calculated Properties
clogP 4.25
TPSA 48.06
HBD 0
HBA 4
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9638 Grindelia chiloensis No Very High de los A. Mesurado, M., Arias Cassará, M. L., Misico, R., Bardón, A., Ybarra, M. I., & Cartagena, E. (2017). A New Depigmenting-Antifungal Methylated Grindelane from Grindelia chiloensis. Chemistry & Biodiversity, 14(5), e1600426. Portico. https://doi.org/10.1002/cbdv.201600426

 

Bioassay ID NPASS ID Target Activity type Activity