General Characteristics
| NatID | 1219 |
| Common Name | NatID_1219 |
| Molecular Formula | C23H38O2 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 346.287 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(C/C=C(\C)CO)O2 |
| Inchi | InChI=1S/C23H38O2/c1-17(16-24)10-13-21(5)14-15-23(25-21)18(2)8-9-19-20(3,4)11-7-12-22(19,23)6/h8,10,19,24H,7,9,11-16H2,1-6H3/b17-10+/t19-,21+,22-,23+/m0/s1 |
| Inchi Key | UXIGFXYZNQRAAP-UYUOKSABSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.81 |
| TPSA | 29.46 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9480 | 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 |
|---|---|---|---|---|
| Loading... | ||||