General Characteristics
| NatID | 1207 |
| Common Name | NatID_1207 |
| Molecular Formula | C34H52N2O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 536.398 g/mol |
| Other names |
Representations
| Smiles | CCCCNC(=O)C(C)(C)N(C(=O)C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C)c1ccccc1 |
| Inchi | InChI=1S/C34H52N2O3/c1-9-10-23-35-29(38)31(5,6)36(26-15-12-11-13-16-26)28(37)24-32(7)21-22-34(39-32)25(2)17-18-27-30(3,4)19-14-20-33(27,34)8/h11-13,15-17,27H,9-10,14,18-24H2,1-8H3,(H,35,38)/t27-,32-,33-,34+/m0/s1 |
| Inchi Key | BIJLMDRGMADZJO-RPAPZCEKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.60 |
| TPSA | 58.64 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 1 |
| Heavy Atoms | 39 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9468 | 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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