General Characteristics
2D structure
NatID 1120
Common Name NatID_1120
Molecular Formula C17H26O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 326.173 g/mol
Other names

 

Representations
Smiles COC[C@@H]1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)OC)[C@@]2(C)O
Inchi InChI=1S/C17H26O6/c1-10-5-6-11-12(9-21-3)16(19)23-15(11)17(2,20)13(10)7-8-14(18)22-4/h11-12,15,20H,5-9H2,1-4H3/t11-,12-,15+,17+/m0/s1
Inchi Key BBGRWMLKISUULX-ZILJWTLNSA-N
3D Structure

 

Calculated Properties
clogP 1.61
TPSA 82.06
HBD 1
HBA 6
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9301 Ambrosia artemisiifolia var. elatior No Unknown Silva, G. L., Oberti, J. C., & Herz, W. (1992). Sesquiterpene lactones and other constituents of argentine Ambrosia species. Phytochemistry, 31(3), 859–861. https://doi.org/10.1016/0031-9422(92)80029-e

 

Bioassay ID NPASS ID Target Activity type Activity