General Characteristics
| NatID | 591 |
| Common Name | methyl 2-[(2R,6R,8S,8aR)-6-hydroxy-8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoate |
| Molecular Formula | C16H24O3 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 264.173 g/mol |
| Other names |
Representations
| Smiles | C=C(C(=O)OC)[C@@H]1CCC2=C[C@H](O)C[C@H](C)[C@@]2(C)C1 |
| Inchi | InChI=1S/C16H24O3/c1-10-7-14(17)8-13-6-5-12(9-16(10,13)3)11(2)15(18)19-4/h8,10,12,14,17H,2,5-7,9H2,1,3-4H3/t10-,12+,14+,16+/m0/s1 |
| Inchi Key | SBDFHVASHOFFJD-UOJODKQESA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.85 |
| 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 |
|---|---|---|---|---|
| 9762 | 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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