General Characteristics
| NatID | 1212 |
| Common Name | NatID_1212 |
| Molecular Formula | C39H54N2O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 598.413 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)N(Cc1ccccc1)C(C)(C)C(=O)Nc1c(C)cccc1C)O2 |
| Inchi | InChI=1S/C39H54N2O3/c1-27-15-13-16-28(2)33(27)40-34(43)36(6,7)41(26-30-17-11-10-12-18-30)32(42)25-37(8)23-24-39(44-37)29(3)19-20-31-35(4,5)21-14-22-38(31,39)9/h10-13,15-19,31H,14,20-26H2,1-9H3,(H,40,43)/t31-,37-,38-,39+/m0/s1 |
| Inchi Key | AGBLSDMJJUQHIL-VIKIIVNJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 8.93 |
| TPSA | 58.64 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 2 |
| Heavy Atoms | 44 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9473 | 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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