General Characteristics
| NatID | 1193 |
| Common Name | NatID_1193 |
| Molecular Formula | C26H46N2O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 434.351 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCOC(=O)NCCCN(C)C)O2 |
| Inchi | InChI=1S/C26H46N2O3/c1-20-10-11-21-23(2,3)12-8-13-25(21,5)26(20)15-14-24(4,31-26)16-19-30-22(29)27-17-9-18-28(6)7/h10,21H,8-9,11-19H2,1-7H3,(H,27,29)/t21-,24-,25-,26+/m0/s1 |
| Inchi Key | QKZHEBQPNXWIOC-CPPMQADQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.54 |
| TPSA | 50.80 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 0 |
| Heavy Atoms | 31 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9454 | 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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