General Characteristics
| NatID | 265 |
| Common Name | 7,8-Didehydrorhyacophiline |
| Molecular Formula | C20H18O5 |
| Chemical Class | Isocoumarans > Isobenzofuranones |
| Molecular Weight | 338.115 g/mol |
| Other names | 179419-80-8 |
Representations
| Smiles | CC1=C(C)[C@@]2(c3cccc4c3COC4=O)C[C@H](c3ccoc3)O[C@H]2O1 |
| Inchi | InChI=1S/C20H18O5/c1-11-12(2)24-19-20(11,8-17(25-19)13-6-7-22-9-13)16-5-3-4-14-15(16)10-23-18(14)21/h3-7,9,17,19H,8,10H2,1-2H3/t17-,19-,20-/m1/s1 |
| Inchi Key | FUPUQSZZDHDWSR-MISYRCLQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.00 |
| TPSA | 57.90 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 2 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9502 | 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 |
|---|---|---|---|---|
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