General Characteristics
2D structure
NatID 619
Common Name 1(10),2,11(13)-eremophilatrien-12-oic acid
Molecular Formula C15H20O2
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 232.146 g/mol
Other names

 

Representations
Smiles C=C(C(=O)O)[C@@H]1CCC2=CC=C[C@H](C)[C@@]2(C)C1
Inchi InChI=1S/C15H20O2/c1-10-5-4-6-13-8-7-12(9-15(10,13)3)11(2)14(16)17/h4-6,10,12H,2,7-9H2,1,3H3,(H,16,17)/t10-,12+,15+/m0/s1
Inchi Key MKQPJMPUKSIYDS-JVLSTEMRSA-N
3D Structure

 

Calculated Properties
clogP 3.57
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
9333 Tessaria absinthioides No Very High 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
9696 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

 

Bioassay ID NPASS ID Target Activity type Activity