General Characteristics
| NatID | 1199 |
| Common Name | NatID_1199 |
| Molecular Formula | C30H39N3O |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 457.309 g/mol |
| Other names |
Representations
| Smiles | C#Cc1cccc(-c2cn(CC[C@]3(C)CC[C@@]4(O3)C(C)=CC[C@H]3C(C)(C)CCC[C@@]34C)nn2)c1 |
| Inchi | InChI=1S/C30H39N3O/c1-7-23-10-8-11-24(20-23)25-21-33(32-31-25)19-18-28(5)16-17-30(34-28)22(2)12-13-26-27(3,4)14-9-15-29(26,30)6/h1,8,10-12,20-21,26H,9,13-19H2,2-6H3/t26-,28-,29-,30+/m0/s1 |
| Inchi Key | GOJSLCPYAWMCBE-ZVVXMFRTSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.81 |
| TPSA | 39.94 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 2 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9460 | 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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