General Characteristics
2D structure
NatID 588
Common Name isocostic acid
Molecular Formula C15H22O2
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 234.162 g/mol
Other names

 

Representations
Smiles C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCCC(C)=C2C1
Inchi InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12H,2,4-9H2,1,3H3,(H,16,17)/t12-,15-/m1/s1
Inchi Key SGZOYHLQNUSAIL-IUODEOHRSA-N
3D Structure

 

Calculated Properties
clogP 3.93
TPSA 37.30
HBD 1
HBA 1
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 17
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9761 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