General Characteristics
| NatID | 1200 |
| Common Name | NatID_1200 |
| Molecular Formula | C32H55N3O |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 497.435 g/mol |
| Other names |
Representations
| Smiles | CCCCCCCCCCc1cn(CC[C@]2(C)CC[C@@]3(O2)C(C)=CC[C@H]2C(C)(C)CCC[C@@]23C)nn1 |
| Inchi | InChI=1S/C32H55N3O/c1-7-8-9-10-11-12-13-14-16-27-25-35(34-33-27)24-23-30(5)21-22-32(36-30)26(2)17-18-28-29(3,4)19-15-20-31(28,32)6/h17,25,28H,7-16,18-24H2,1-6H3/t28-,30-,31-,32+/m0/s1 |
| Inchi Key | OEKPGFXEDREGQI-BNAYGLTLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 8.84 |
| TPSA | 39.94 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 12 |
| Aromatic Rings | 1 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9461 | 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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