General Characteristics
| NatID | 1214 |
| Common Name | NatID_1214 |
| Molecular Formula | C38H60N2O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 592.460 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)N(Cc1ccccc1)C(C)(C)C(=O)NC(C)(C)C(C)(C)C)O2 |
| Inchi | InChI=1S/C38H60N2O3/c1-27-19-20-29-33(5,6)21-16-22-37(29,12)38(27)24-23-36(11,43-38)25-30(41)40(26-28-17-14-13-15-18-28)34(7,8)31(42)39-35(9,10)32(2,3)4/h13-15,17-19,29H,16,20-26H2,1-12H3,(H,39,42)/t29-,36-,37-,38+/m0/s1 |
| Inchi Key | ICHMCWGAKQTBPI-RHOXKHGNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 8.62 |
| TPSA | 58.64 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 1 |
| Heavy Atoms | 43 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9475 | 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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