General Characteristics
| NatID | 1205 |
| Common Name | NatID_1205 |
| Molecular Formula | C36H54N2O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 562.413 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)N(c1ccccc1)C(C)(C)C(=O)NC1CCCCC1)O2 |
| Inchi | InChI=1S/C36H54N2O3/c1-26-19-20-29-32(2,3)21-14-22-35(29,7)36(26)24-23-34(6,41-36)25-30(39)38(28-17-12-9-13-18-28)33(4,5)31(40)37-27-15-10-8-11-16-27/h9,12-13,17-19,27,29H,8,10-11,14-16,20-25H2,1-7H3,(H,37,40)/t29-,34-,35-,36+/m0/s1 |
| Inchi Key | UEXFAPKSJLJBFZ-GUONLRIMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 8.13 |
| TPSA | 58.64 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 1 |
| Heavy Atoms | 41 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9466 | 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 |
|---|---|---|---|---|
| Loading... | ||||