General Characteristics
2D structure
NatID 680
Common Name mexicanin I
Molecular Formula C15H18O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 262.121 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2C[C@@H](C)C3C=CC(=O)[C@@]3(C)[C@H](O)[C@H]12
Inchi InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9?,10+,12-,13-,15+/m1/s1
Inchi Key ZVLOPMNVFLSSAA-ZLINIKPSSA-N
3D Structure

 

Calculated Properties
clogP 1.25
TPSA 63.60
HBD 1
HBA 4
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 19
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10039 Gaillardia tontalensis No Unknown Petenatti, E. M., Pestchanker, M. J., Del Vitto, L. A., & Guerreiro, E. (1996). Chemotaxonomy of the argentinian species of Gaillardia. Phytochemistry, 42(5), 1367–1368. https://doi.org/10.1016/0031-9422(96)00104-5

 

Bioassay ID NPASS ID Target Activity type Activity