General Characteristics
| NatID | 587 |
| Common Name | methyl vachanate |
| Molecular Formula | C16H26O3 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 266.188 g/mol |
| Other names |
Representations
| Smiles | C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1 |
| Inchi | InChI=1S/C16H26O3/c1-11(14(17)19-4)12-6-9-15(2)7-5-8-16(3,18)13(15)10-12/h12-13,18H,1,5-10H2,2-4H3/t12-,13-,15-,16-/m1/s1 |
| Inchi Key | PMRPCJXLEQCTBH-RRCSTGOVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.07 |
| TPSA | 46.53 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 19 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9764 | 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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