General Characteristics
2D structure
NatID 587
Common Name methyl vachanate
Molecular Formula C16H26O3
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 266.188 g/mol
Other names

 

Representations
Smiles C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1
Inchi InChI=1S/C16H26O3/c1-11(14(17)19-4)12-6-9-15(2)7-5-8-16(3,18)13(15)10-12/h12-13,18H,1,5-10H2,2-4H3/t12-,13-,15-,16-/m1/s1
Inchi Key PMRPCJXLEQCTBH-RRCSTGOVSA-N
3D Structure

 

Calculated Properties
clogP 3.07
TPSA 46.53
HBD 1
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
9764 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