General Characteristics
| NatID | 1696 |
| Common Name | NatID_1696 |
| Molecular Formula | C31H50O9 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 566.345 g/mol |
| Other names | 866925-40-8 |
Representations
| Smiles | COC(=O)CC[C@H]1[C@]2(C)CC[C@@]3(C(=O)OC)[C@]4(O)CC(C)=CC[C@]4(C)CC[C@]3(C)[C@H]2[C@H](O)[C@H](O)[C@]1(CO)[C@@H](C)O |
| Inchi | InChI=1S/C31H50O9/c1-18-10-11-26(3)12-14-28(5)23-22(35)24(36)29(17-32,19(2)33)20(8-9-21(34)39-6)27(23,4)13-15-30(28,25(37)40-7)31(26,38)16-18/h10,19-20,22-24,32-33,35-36,38H,8-9,11-17H2,1-7H3/t19-,20+,22+,23+,24+,26-,27+,28-,29-,30+,31+/m1/s1 |
| Inchi Key | RBKYLTMXHKKOOD-ISGLCVLNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.50 |
| TPSA | 153.75 |
| HBD | 5 |
| HBA | 9 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 40 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10416 | Galphimia glauca | No | Low | Herrera-Ruiz, M., González-Cortazar, M., Jiménez-Ferrer, E., Zamilpa, A., Álvarez, L., Ramírez, G., & Tortoriello, J. (2006). Anxiolytic Effect of Natural Galphimines from Galphimia glauca and their Chemical Derivatives. Journal of Natural Products, 69(1), 59–61. https://doi.org/10.1021/np050305x |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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