General Characteristics
| NatID | 1220 |
| Common Name | NatID_1220 |
| Molecular Formula | C25H40O3 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 388.298 g/mol |
| Other names |
Representations
| Smiles | CCOC(=O)/C(C)=C/C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C |
| Inchi | InChI=1S/C25H40O3/c1-8-27-21(26)18(2)12-15-23(6)16-17-25(28-23)19(3)10-11-20-22(4,5)13-9-14-24(20,25)7/h10,12,20H,8-9,11,13-17H2,1-7H3/b18-12+/t20-,23+,24-,25+/m0/s1 |
| Inchi Key | HABSJLCIUWZVJD-XBQQJLAASA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.38 |
| TPSA | 35.53 |
| HBD | 0 |
| HBA | 3 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9481 | 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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