General Characteristics
| NatID | 1208 |
| Common Name | NatID_1208 |
| Molecular Formula | C38H52N2O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 584.398 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)Nc1c(C)cccc1C)O2 |
| Inchi | InChI=1S/C38H52N2O3/c1-26-15-13-16-27(2)32(26)39-33(42)35(6,7)40(29-17-11-10-12-18-29)31(41)25-36(8)23-24-38(43-36)28(3)19-20-30-34(4,5)21-14-22-37(30,38)9/h10-13,15-19,30H,14,20-25H2,1-9H3,(H,39,42)/t30-,36-,37-,38+/m0/s1 |
| Inchi Key | NDDJTKHUBPIDSQ-IMJZPFOWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 8.93 |
| TPSA | 58.64 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 2 |
| Heavy Atoms | 43 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9469 | 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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