General Characteristics
| NatID | 1197 |
| Common Name | NatID_1197 |
| Molecular Formula | C48H76N6O2 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 768.603 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCn1cc(CCCCc3cn(CC[C@]4(C)CC[C@@]5(O4)C(C)=CC[C@H]4C(C)(C)CCC[C@@]45C)nn3)nn1)O2 |
| Inchi | InChI=1S/C48H76N6O2/c1-35-17-19-39-41(3,4)21-13-23-45(39,9)47(35)27-25-43(7,55-47)29-31-53-33-37(49-51-53)15-11-12-16-38-34-54(52-50-38)32-30-44(8)26-28-48(56-44)36(2)18-20-40-42(5,6)22-14-24-46(40,48)10/h17-18,33-34,39-40H,11-16,19-32H2,1-10H3/t39-,40-,43-,44-,45-,46-,47+,48+/m0/s1 |
| Inchi Key | WJANXPXLDUMJBS-RNFDWEMOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 11.20 |
| TPSA | 79.88 |
| HBD | 0 |
| HBA | 8 |
| Rotatable Bonds | 11 |
| Aromatic Rings | 2 |
| Heavy Atoms | 56 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 2 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9458 | 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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