General Characteristics
| NatID | 595 |
| Common Name | 2-[[2-[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetyl]-benzylamino]-N-benzyl-2-methylpropanamide |
| Molecular Formula | C38H52N2O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 584.398 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)N(Cc1ccccc1)C(C)(C)C(=O)NCc1ccccc1)O2 |
| Inchi | InChI=1S/C38H52N2O3/c1-28-19-20-31-34(2,3)21-14-22-37(31,7)38(28)24-23-36(6,43-38)25-32(41)40(27-30-17-12-9-13-18-30)35(4,5)33(42)39-26-29-15-10-8-11-16-29/h8-13,15-19,31H,14,20-27H2,1-7H3,(H,39,42)/t31-,36-,37-,38+/m0/s1 |
| Inchi Key | YETDVJRHAZOIMD-NVXMXYNJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.99 |
| TPSA | 58.64 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 2 |
| Heavy Atoms | 43 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9446 | 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... | ||||