General Characteristics
| NatID | 1210 |
| Common Name | NatID_1210 |
| Molecular Formula | C37H57N3O4 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 607.435 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)NCCN1CCOCC1)O2 |
| Inchi | InChI=1S/C37H57N3O4/c1-28-14-15-30-33(2,3)16-11-17-36(30,7)37(28)19-18-35(6,44-37)26-31(41)40(27-29-12-9-8-10-13-29)34(4,5)32(42)38-20-21-39-22-24-43-25-23-39/h8-10,12-14,30H,11,15-27H2,1-7H3,(H,38,42)/t30-,35-,36-,37+/m0/s1 |
| Inchi Key | JEZXYYGIRVQIJM-VHVPYYPQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.12 |
| TPSA | 71.11 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 1 |
| Heavy Atoms | 44 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9471 | 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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