General Characteristics
2D structure
NatID 696
Common Name 3-deoxytessaric 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]1CCC2=CCC[C@H](C)[C@@]2(C)C1
Inchi InChI=1S/C15H22O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h6,10,12H,2,4-5,7-9H2,1,3H3,(H,16,17)/t10-,12+,15+/m0/s1
Inchi Key IOHUKXKGHJOVIW-JVLSTEMRSA-N
3D Structure

 

Calculated Properties
clogP 3.79
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
9334 Tessaria absinthioides No Very High Kurina Sanz, M. B., Donadel, O. J., Rossomando, P. C., Tonn, C. E., & Guerreiro, E. (1997). Sesquiterpenes from Tessaria absinthioides. Phytochemistry, 44(5), 897–900. https://doi.org/10.1016/s0031-9422(96)00590-0 Ardanaz, C. E., Tonn, C. E., Donadel, O. J., Guerreiro, E., & Kurina, M. B. (2004). Mass spectral studies of a sesquiterpene: 1(10),2,11(13)-eremophylatrien-12-oic acid. Rapid Communications in Mass Spectrometry, 18(12), 1407–1410. https://doi.org/10.1002/rcm.1494

 

Bioassay ID NPASS ID Target Activity type Activity