General Characteristics
2D structure
NatID 1029
Common Name NatID_1029
Molecular Formula C19H20O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 376.116 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)C4(C)CO4)[C@@H]12)O3
Inchi InChI=1S/C19H20O8/c1-9-15-12(25-16(9)22)4-10(7-20)11-5-14(21)18(2,27-11)6-13(15)26-17(23)19(3)8-24-19/h4-5,12-13,15,20H,1,6-8H2,2-3H3/b10-4-/t12-,13+,15+,18-,19?/m1/s1
Inchi Key PUZOXMKYIJZDML-CICRJDBCSA-N
3D Structure

 

Calculated Properties
clogP 0.35
TPSA 111.66
HBD 1
HBA 8
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9151 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