General Characteristics
2D structure
NatID 590
Common Name tessaric acid methyl ester
Molecular Formula C16H22O3
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 262.157 g/mol
Other names

 

Representations
Smiles C=C(C(=O)OC)[C@@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1
Inchi InChI=1S/C16H22O3/c1-10-7-14(17)8-13-6-5-12(9-16(10,13)3)11(2)15(18)19-4/h8,10,12H,2,5-7,9H2,1,3-4H3/t10-,12+,16+/m0/s1
Inchi Key HYCLQHMKASMFHG-KANYHAFZSA-N
3D Structure

 

Calculated Properties
clogP 3.06
TPSA 43.37
HBD 0
HBA 3
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 19
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9699 Flourensia oolepis No Unknown Donadel, O. J., Guerreiro, E., María, A. O., Wendel, G., Enriz, R. D., Giordano, O. S., & Tonn, C. E. (2005). Gastric cytoprotective activity of ilicic aldehyde: Structure–activity relationships. Bioorganic & Medicinal Chemistry Letters, 15(15), 3547–3550. https://doi.org/10.1016/j.bmcl.2005.05.053
9766 Tessaria absinthioides No Unknown León, L. G., Donadel, O. J., Tonn, C. E., & Padrón, J. M. (2009). Tessaric acid derivatives induce G2/M cell cycle arrest in human solid tumor cell lines. Bioorganic & Medicinal Chemistry, 17(17), 6251–6256. https://doi.org/10.1016/j.bmc.2009.07.053

 

Bioassay ID NPASS ID Target Activity type Activity