General Characteristics
2D structure
NatID 1315
Common Name NatID_1315
Molecular Formula C21H34O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 350.246 g/mol
Other names

 

Representations
Smiles C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)OC)O2
Inchi InChI=1S/C21H34O4/c1-14-15(22)12-16-18(2,3)8-7-9-20(16,5)21(14)11-10-19(4,25-21)13-17(23)24-6/h15-16,22H,1,7-13H2,2-6H3/t15-,16+,19+,20+,21-/m1/s1
Inchi Key HBHMNYYMHINETF-XTRBZBHRSA-N
3D Structure

 

Calculated Properties
clogP 4.01
TPSA 55.76
HBD 1
HBA 4
Rotatable Bonds 2
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4
Is bRo5 No

 

Experiments
EID Source Semisynthetic? Confidence level References
9640 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