General Characteristics
| NatID | 1235 |
| Common Name | NatID_1235 |
| Molecular Formula | C20H22O6 |
| Chemical Class | Naphthopyrans |
| Molecular Weight | 358.142 g/mol |
| Other names | 179419-79-5 |
Representations
| Smiles | C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@]1(O)CC[C@@]13COC(=O)[C@@H]1C=CC[C@@H]32 |
| Inchi | InChI=1S/C20H22O6/c1-18-9-14(12-5-8-24-10-12)26-17(22)20(18,23)7-6-19-11-25-16(21)13(19)3-2-4-15(18)19/h2-3,5,8,10,13-15,23H,4,6-7,9,11H2,1H3/t13-,14+,15+,18+,19+,20-/m0/s1 |
| Inchi Key | OAXALZWGNZKDGA-HZTOIDEUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.53 |
| 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 |
|---|---|---|---|---|
| 9504 | 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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