General Characteristics
2D structure
NatID 489
Common Name NatID_489
Molecular Formula C20H22O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 358.142 g/mol
Other names

 

Representations
Smiles C[C@H]1CC[C@@]23C(=O)O[C@@H](C[C@H]2[C@]12C[C@@H](c1ccoc1)OC2=O)[C@H]1O[C@]13C
Inchi InChI=1S/C20H22O6/c1-10-3-5-20-14(7-12(24-17(20)22)15-18(20,2)26-15)19(10)8-13(25-16(19)21)11-4-6-23-9-11/h4,6,9-10,12-15H,3,5,7-8H2,1-2H3/t10-,12-,13-,14-,15+,18+,19-,20-/m0/s1
Inchi Key KAKQJNJAIGSYIU-XJXMTQFGSA-N
3D Structure

 

Calculated Properties
clogP 2.77
TPSA 78.27
HBD 0
HBA 6
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9285 Baccharis artemisioides No Very High Tonn, C. E., Giordano, O. S., Bessalle, R., Frolow, F., & Lavie, D. (1988). The structure of bartemidiolide, a clerodane-type diterpene from Baccharis artemisioides. Phytochemistry, 27(2), 489–491. https://doi.org/10.1016/0031-9422(88)83127-3

 

Bioassay ID NPASS ID Target Activity type Activity