General Characteristics
| NatID | 694 |
| Common Name | tessaric acid |
| Molecular Formula | C15H20O3 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 248.141 g/mol |
| Other names |
Representations
| Smiles | C=C(C(=O)O)[C@@H]1CCC2=CC(=O)C[C@H](C)[C@@]2(C)C1 |
| Inchi | InChI=1S/C15H20O3/c1-9-6-13(16)7-12-5-4-11(8-15(9,12)3)10(2)14(17)18/h7,9,11H,2,4-6,8H2,1,3H3,(H,17,18)/t9-,11+,15+/m0/s1 |
| Inchi Key | GAWKUNMREBFQOL-ZVWUFJHRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.97 |
| TPSA | 54.37 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9698 | 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 |
| 9765 | 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 |
|---|---|---|---|---|
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