General Characteristics
2D structure
NatID 1591
Common Name NatID_1591
Molecular Formula C20H34O2
Chemical Class Prenol lipids > Triterpenoids
Molecular Weight 306.256 g/mol
Other names 62929-59-3

 

Representations
Smiles C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(CO)[C@@H]3CC[C@@]2(C)O1
Inchi InChI=1S/C20H34O2/c1-6-18(3)12-8-16-19(4)11-7-10-17(2,14-21)15(19)9-13-20(16,5)22-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,17-,18-,19-,20+/m0/s1
Inchi Key MONXCRDSDZQGGT-DWIKVQACSA-N
3D Structure

 

Calculated Properties
clogP 4.72
TPSA 29.46
HBD 1
HBA 2
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
10276 Grindelia scorzonerifolia No Low Ybarra, M. I., Popich, S., Borkosky, S. A., Asakawa, Y., & Bardón, A. (2005). Manoyl Oxide Diterpenoids from Grindelia scorzonerifolia. Journal of Natural Products, 68(4), 554–558. https://doi.org/10.1021/np040174k

 

Bioassay ID NPASS ID Target Activity type Activity