General Characteristics
| NatID | 1237 |
| Common Name | NatID_1237 |
| Molecular Formula | C22H24O7 |
| Chemical Class | Naphthopyrans |
| Molecular Weight | 400.152 g/mol |
| Other names | 179419-78-4 |
Representations
| Smiles | CC(=O)O[C@]12CC[C@@]34COC(=O)[C@@H]3C=CC[C@@H]4[C@@]1(C)C[C@H](c1ccoc1)OC2=O |
| Inchi | InChI=1S/C22H24O7/c1-13(23)29-22-8-7-21-12-27-18(24)15(21)4-3-5-17(21)20(22,2)10-16(28-19(22)25)14-6-9-26-11-14/h3-4,6,9,11,15-17H,5,7-8,10,12H2,1-2H3/t15-,16+,17+,20+,21+,22-/m0/s1 |
| Inchi Key | SMZNRRXYABGXSM-ICEHWQSNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.11 |
| TPSA | 92.04 |
| HBD | 0 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 1 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9506 | 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... | ||||