General Characteristics
| NatID | 1234 |
| Common Name | NatID_1234 |
| Molecular Formula | C20H22O5 |
| Chemical Class | Naphthopyrans |
| Molecular Weight | 342.147 g/mol |
| Other names | 67927-55-3 |
Representations
| Smiles | C[C@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]13COC(=O)[C@@H]1C=CC[C@@H]32 |
| Inchi | InChI=1S/C20H22O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h2-3,6,8,10,13-16H,4-5,7,9,11H2,1H3/t13-,14+,15-,16-,19+,20-/m1/s1 |
| Inchi Key | OVZMEMYVSDTLOA-XNCJAFBWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.42 |
| TPSA | 65.74 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 1 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9503 | 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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