General Characteristics
| NatID | 1192 |
| Common Name | NatID_1192 |
| Molecular Formula | C24H37NO3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 387.277 g/mol |
| Other names |
Representations
| Smiles | C#CCNC(=O)OCC[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C |
| Inchi | InChI=1S/C24H37NO3/c1-7-16-25-20(26)27-17-15-22(5)13-14-24(28-22)18(2)9-10-19-21(3,4)11-8-12-23(19,24)6/h1,9,19H,8,10-17H2,2-6H3,(H,25,26)/t19-,22-,23-,24+/m0/s1 |
| Inchi Key | OXYXXWXABHLERL-ZNEWLNCYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.23 |
| TPSA | 47.56 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9453 | Grindelia pulchella | No | Very High | Reta, G. F., Chiaramello, A. I., García, C., León, L. G., Martín, V. S., Padrón, J. M., Tonn, C. E., & Donadel, O. J. (2013). Derivatives of grindelic acid: From a non-active natural diterpene to synthetic antitumor derivatives. European Journal of Medicinal Chemistry, 67, 28–38. https://doi.org/10.1016/j.ejmech.2013.06.013 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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