General Characteristics
| 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 |
|---|---|---|---|---|
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