General Characteristics
| NatID | 589 |
| Common Name | methyl isocostate |
| Molecular Formula | C16H24O2 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 248.178 g/mol |
| Other names |
Representations
| Smiles | C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCCC(C)=C2C1 |
| Inchi | InChI=1S/C16H24O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h13H,2,5-10H2,1,3-4H3/t13-,16-/m1/s1 |
| Inchi Key | OWZSHJKGKHTKDS-CZUORRHYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.02 |
| TPSA | 26.30 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9763 | 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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