General Characteristics
2D structure
NatID 1025
Common Name NatID_1025
Molecular Formula C19H20O7
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 360.121 g/mol
Other names

 

Representations
Smiles C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12
Inchi InChI=1S/C19H20O7/c1-9(2)17(22)25-14-7-19(4)15(21)6-12(26-19)11(8-20)5-13-16(14)10(3)18(23)24-13/h5-6,13-14,16,20H,1,3,7-8H2,2,4H3/b11-5-/t13-,14+,16+,19-/m1/s1
Inchi Key HTMCLLSRQWRPTN-OKMRAYSCSA-N
3D Structure

 

Calculated Properties
clogP 1.14
TPSA 99.13
HBD 1
HBA 7
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9147 Centratherum punctatum No Very High Amaya, S., Pereira, J. A., Borkosky, S. A., Valdez, J. C., Bardón, A., & Arena, M. E. (2012). Inhibition of quorum sensing in Pseudomonas aeruginosa by sesquiterpene lactones. Phytomedicine, 19(13), 1173–1177. https://doi.org/10.1016/j.phymed.2012.07.003

 

Bioassay ID NPASS ID Target Activity type Activity