General Characteristics
2D structure
NatID 3
Common Name Desacetoxymatricarin
Molecular Formula C15H18O3
Chemical Class Lactones > Gamma butyrolactones
Molecular Weight 246.126 g/mol
Other names desacetoxymatricarin

 

Representations
Smiles CC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12
Inchi InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1
Inchi Key BJPSSVHNEGMBDQ-NUZBWSBOSA-N
3D Structure

 

Calculated Properties
clogP 2.42
TPSA 43.37
HBD 0
HBA 3
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 18
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9112 Artemisia douglasiana No Very High Giordano, O. S., Pestchanker, M. J., Guerreiro, E., Saad, J. R., Enriz, R. D., Rodriguez, A. M., Jauregui, E. A., Guzman, J., Maria, A. O. M., & Wendel, G. H. (1992). Structure-activity relationship in the gastric cytoprotective effect of several sesquiterpene lactones. Journal of Medicinal Chemistry, 35(13), 2452–2458. https://doi.org/10.1021/jm00091a013
9128 Artemisia mendozana var. paramilloensis No Very High Giordano, O. S., Guerreiro, E., Pestchanker, M. J., Guzman, J., Pastor, D., & Guardia, T. (1990). The Gastric Cytoprotective Effect of Several Sesquiterpene Lactones. Journal of Natural Products, 53(4), 803–809. https://doi.org/10.1021/np50070a004

 

Bioassay ID NPASS ID Target Activity type Activity