General Characteristics
2D structure
NatID 1028
Common Name NatID_1028
Molecular Formula C20H22O7
Chemical Class Fatty Acyls > Fatty acid esters
Molecular Weight 374.137 g/mol
Other names

 

Representations
Smiles C=C1C2=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]1O)O2
Inchi InChI=1S/C20H22O7/c1-6-9(2)18(23)25-13-8-20(5)14(21)7-12(27-20)10(3)16(22)17-15(13)11(4)19(24)26-17/h6-7,13,15-17,22H,3-4,8H2,1-2,5H3/b9-6+/t13-,15+,16+,17-,20+/m0/s1
Inchi Key LEMMNOMGQFFVKL-HBKYICKISA-N
3D Structure

 

Calculated Properties
clogP 1.52
TPSA 99.13
HBD 1
HBA 7
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9150 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