General Characteristics
| NatID | 1218 |
| Common Name | NatID_1218 |
| Molecular Formula | C24H38O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 374.282 g/mol |
| Other names |
Representations
| Smiles | CCOC(=O)/C=C/C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C |
| Inchi | InChI=1S/C24H38O3/c1-7-26-20(25)10-8-14-22(5)16-17-24(27-22)18(2)11-12-19-21(3,4)13-9-15-23(19,24)6/h8,10-11,19H,7,9,12-17H2,1-6H3/b10-8+/t19-,22+,23-,24+/m0/s1 |
| Inchi Key | BGBHRGHJXNICTI-IGHCENTOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.99 |
| TPSA | 35.53 |
| HBD | 0 |
| HBA | 3 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9479 | 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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