General Characteristics
| NatID | 1191 |
| Common Name | NatID_1191 |
| Molecular Formula | C44H72N2O6 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 724.539 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCOC(=O)NCCNC(=O)OCC[C@]1(C)CC[C@@]3(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]13C)O2 |
| Inchi | InChI=1S/C44H72N2O6/c1-31-13-15-33-37(3,4)17-11-19-41(33,9)43(31)23-21-39(7,51-43)25-29-49-35(47)45-27-28-46-36(48)50-30-26-40(8)22-24-44(52-40)32(2)14-16-34-38(5,6)18-12-20-42(34,44)10/h13-14,33-34H,11-12,15-30H2,1-10H3,(H,45,47)(H,46,48)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1 |
| Inchi Key | GQLSQWNARTWJRY-KUTQPOQPSA-N |
| 3D Structure |
Calculated Properties
| clogP | 10.20 |
| TPSA | 95.12 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 0 |
| Heavy Atoms | 52 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9452 | 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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