General Characteristics
| NatID | 1196 |
| Common Name | NatID_1196 |
| Molecular Formula | C50H72N6O2 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 788.572 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCn1cc(-c3cccc(-c4cn(CC[C@]5(C)CC[C@@]6(O5)C(C)=CC[C@H]5C(C)(C)CCC[C@@]56C)nn4)c3)nn1)O2 |
| Inchi | InChI=1S/C50H72N6O2/c1-35-16-18-41-43(3,4)20-12-22-47(41,9)49(35)26-24-45(7,57-49)28-30-55-33-39(51-53-55)37-14-11-15-38(32-37)40-34-56(54-52-40)31-29-46(8)25-27-50(58-46)36(2)17-19-42-44(5,6)21-13-23-48(42,50)10/h11,14-17,32-34,41-42H,12-13,18-31H2,1-10H3/t41-,42-,45-,46-,47-,48-,49+,50+/m0/s1 |
| Inchi Key | BTEAGEZIKAAELI-USLNASQGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 11.96 |
| TPSA | 79.88 |
| HBD | 0 |
| HBA | 8 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 3 |
| Heavy Atoms | 58 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 2 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9457 | 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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