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