General Characteristics
2D structure
NatID 589
Common Name methyl isocostate
Molecular Formula C16H24O2
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 248.178 g/mol
Other names

 

Representations
Smiles C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCCC(C)=C2C1
Inchi InChI=1S/C16H24O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h13H,2,5-10H2,1,3-4H3/t13-,16-/m1/s1
Inchi Key OWZSHJKGKHTKDS-CZUORRHYSA-N
3D Structure

 

Calculated Properties
clogP 4.02
TPSA 26.30
HBD 0
HBA 2
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 18
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9763 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