General Characteristics
| NatID | 1213 |
| Common Name | NatID_1213 |
| Molecular Formula | C37H56N2O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 576.429 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)NC1CCCCC1)O2 |
| Inchi | InChI=1S/C37H56N2O3/c1-27-19-20-30-33(2,3)21-14-22-36(30,7)37(27)24-23-35(6,42-37)25-31(40)39(26-28-15-10-8-11-16-28)34(4,5)32(41)38-29-17-12-9-13-18-29/h8,10-11,15-16,19,29-30H,9,12-14,17-18,20-26H2,1-7H3,(H,38,41)/t30-,35-,36-,37+/m0/s1 |
| Inchi Key | RRGLGMKCJPYRRP-VHVPYYPQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 8.12 |
| TPSA | 58.64 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 1 |
| Heavy Atoms | 42 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9474 | 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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