General Characteristics
| NatID | 1190 |
| Common Name | NatID_1190 |
| Molecular Formula | C44H70N4O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 718.540 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCOC(=O)NCc1cn(CC[C@]3(C)CC[C@@]4(O3)C(C)=CC[C@H]3C(C)(C)CCC[C@@]34C)nn1)O2 |
| Inchi | InChI=1S/C44H70N4O4/c1-31-13-15-34-37(3,4)17-11-19-41(34,9)43(31)23-21-39(7,51-43)25-27-48-30-33(46-47-48)29-45-36(49)50-28-26-40(8)22-24-44(52-40)32(2)14-16-35-38(5,6)18-12-20-42(35,44)10/h13-14,30,34-35H,11-12,15-29H2,1-10H3,(H,45,49)/t34-,35-,39-,40-,41-,42-,43+,44+/m0/s1 |
| Inchi Key | KFFCXMABKJBQAV-QDACOJDASA-N |
| 3D Structure |
Calculated Properties
| clogP | 10.27 |
| TPSA | 87.50 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 1 |
| Heavy Atoms | 52 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9451 | 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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