General Characteristics
| NatID | 1195 |
| Common Name | NatID_1195 |
| Molecular Formula | C52H76N6O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 848.593 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCn1cc(COc3cccc(OCc4cn(CC[C@]5(C)CC[C@@]6(O5)C(C)=CC[C@H]5C(C)(C)CCC[C@@]56C)nn4)c3)nn1)O2 |
| Inchi | InChI=1S/C52H76N6O4/c1-37-16-18-43-45(3,4)20-12-22-49(43,9)51(37)26-24-47(7,61-51)28-30-57-33-39(53-55-57)35-59-41-14-11-15-42(32-41)60-36-40-34-58(56-54-40)31-29-48(8)25-27-52(62-48)38(2)17-19-44-46(5,6)21-13-23-50(44,52)10/h11,14-17,32-34,43-44H,12-13,18-31,35-36H2,1-10H3/t43-,44-,47-,48-,49-,50-,51+,52+/m0/s1 |
| Inchi Key | FXSOKSDKRDEWJA-XCLCEFKMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 11.79 |
| TPSA | 98.34 |
| HBD | 0 |
| HBA | 10 |
| Rotatable Bonds | 12 |
| Aromatic Rings | 3 |
| Heavy Atoms | 62 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 2 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9456 | 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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