General Characteristics
| NatID | 1236 |
| Common Name | NatID_1236 |
| Molecular Formula | C20H22O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 358.142 g/mol |
| Other names | 138615-53-9 |
Representations
| Smiles | C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1C[C@H](O)[C@]13COC(=O)[C@H]1C=CC[C@H]32 |
| Inchi | InChI=1S/C20H22O6/c1-19-8-14(11-5-6-24-9-11)26-18(23)13(19)7-16(21)20-10-25-17(22)12(20)3-2-4-15(19)20/h2-3,5-6,9,12-16,21H,4,7-8,10H2,1H3/t12-,13+,14+,15+,16+,19-,20-/m1/s1 |
| Inchi Key | FEZPPVYOZYNLPZ-MQSBQLRUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.39 |
| TPSA | 85.97 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 1 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9505 | Salvia reflexa | No | Very High | Nieto, M., Gallardo V, O., Rossomando, P. C., & Tonn, C. E. (1996). 8-Hydroxysalviarin and 7,8-Didehydrorhyacophiline, Two New Diterpenes from Salvia reflexa. Journal of Natural Products, 59(9), 880–882. https://doi.org/10.1021/np960515x |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||