General Characteristics
| NatID | 588 |
| Common Name | isocostic 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]1CC[C@@]2(C)CCCC(C)=C2C1 |
| Inchi | InChI=1S/C15H22O2/c1-10-5-4-7-15(3)8-6-12(9-13(10)15)11(2)14(16)17/h12H,2,4-9H2,1,3H3,(H,16,17)/t12-,15-/m1/s1 |
| Inchi Key | SGZOYHLQNUSAIL-IUODEOHRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.93 |
| 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 |
|---|---|---|---|---|
| 9761 | 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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