General Characteristics
2D structure
NatID 193
Common Name 1-Oxo-3, 10-epoxy-5-hydroxy-8-metacryloyloxy-germacra-2,4(15),11(13)-trien-6,12-olide
Molecular Formula C19H20O7
Chemical Class Lactones > Gamma butyrolactones
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(=C)[C@@H](O)[C@H]2OC(=O)C(=C)[C@H]12
Inchi InChI=1S/C19H20O7/c1-8(2)17(22)24-12-7-19(5)13(20)6-11(26-19)9(3)15(21)16-14(12)10(4)18(23)25-16/h6,12,14-16,21H,1,3-4,7H2,2,5H3/t12-,14+,15+,16-,19+/m0/s1
Inchi Key QOLGSSCWXRXSJG-FTLZPGDLSA-N
3D Structure

 

Calculated Properties
clogP 1.13
TPSA 99.13
HBD 1
HBA 7
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9146 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