General Characteristics
| NatID | 1204 |
| Common Name | NatID_1204 |
| Molecular Formula | C20H33N3O |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 331.262 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCN=[N+]=[N-])O2 |
| Inchi | InChI=1S/C20H33N3O/c1-15-7-8-16-17(2,3)9-6-10-19(16,5)20(15)12-11-18(4,24-20)13-14-22-23-21/h7,16H,6,8-14H2,1-5H3/t16-,18-,19-,20+/m0/s1 |
| Inchi Key | COZYRFOFKOTOJH-FRYIKTPZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.18 |
| TPSA | 57.99 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9465 | 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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