General Characteristics
| NatID | 1215 |
| Common Name | NatID_1215 |
| Molecular Formula | C35H54N2O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 550.413 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)NC(C)(C)C)O2 |
| Inchi | InChI=1S/C35H54N2O3/c1-25-17-18-27-31(5,6)19-14-20-34(27,10)35(25)22-21-33(9,40-35)23-28(38)37(24-26-15-12-11-13-16-26)32(7,8)29(39)36-30(2,3)4/h11-13,15-17,27H,14,18-24H2,1-10H3,(H,36,39)/t27-,33-,34-,35+/m0/s1 |
| Inchi Key | ZIYNICMKVVNRNI-WPOGHTEWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.59 |
| TPSA | 58.64 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 1 |
| Heavy Atoms | 40 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9476 | 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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