General Characteristics
| NatID | 1194 |
| Common Name | NatID_1194 |
| Molecular Formula | C24H36N2O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 400.273 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCOC(=O)n1ccnc1)O2 |
| Inchi | InChI=1S/C24H36N2O3/c1-18-7-8-19-21(2,3)9-6-10-23(19,5)24(18)12-11-22(4,29-24)13-16-28-20(27)26-15-14-25-17-26/h7,14-15,17,19H,6,8-13,16H2,1-5H3/t19-,22-,23-,24+/m0/s1 |
| Inchi Key | HLKXQNFTGFCJOU-ZNEWLNCYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.75 |
| TPSA | 53.35 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 1 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9455 | 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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