General Characteristics
| NatID | 1198 |
| Common Name | NatID_1198 |
| Molecular Formula | C41H65N3O2 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 631.508 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCn1cc(C[C@]3(C)CC[C@@]4(O3)C(C)=CC[C@H]3C(C)(C)CCC[C@@]34C)nn1)O2 |
| Inchi | InChI=1S/C41H65N3O2/c1-29-13-15-32-34(3,4)17-11-19-38(32,9)40(29)23-21-36(7,45-40)25-26-44-28-31(42-43-44)27-37(8)22-24-41(46-37)30(2)14-16-33-35(5,6)18-12-20-39(33,41)10/h13-14,28,32-33H,11-12,15-27H2,1-10H3/t32-,33-,36-,37-,38-,39-,40+,41+/m0/s1 |
| Inchi Key | DATNAQNYRKMIFV-ZXEXYEBMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 10.19 |
| TPSA | 49.17 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 1 |
| Heavy Atoms | 46 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9459 | 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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