General Characteristics
| NatID | 88 |
| Common Name | Purpurasolol;2,3-dihydro-6-hydroxy- 2-( 1 -hydroxy- 1 - methylethyl) - 5 - methoxy - 9H -pyranol [2,3 - f] – 1,4 -benzodioxin-9-one) |
| Molecular Formula | C15H16O7 |
| Chemical Class | Coumarins and derivatives > p-Dioxolo[2,3-h]coumarins |
| Molecular Weight | 308.090 g/mol |
| Other names | Purpurasolol 2,3-dihydro-6-hydroxy- 2-( 1 -hydroxy- 1 - methylethyl) - 5 - methoxy - 9H -pyranol [2,3 - f] – 1,4 -benzodioxin-9-one) |
Representations
| Smiles | COc1c2c(c3oc(=O)ccc3c1O)O[C@@H](C(C)(C)O)CO2 |
| Inchi | InChI=1S/C15H16O7/c1-15(2,18)8-6-20-13-12(19-3)10(17)7-4-5-9(16)22-11(7)14(13)21-8/h4-5,8,17-18H,6H2,1-3H3/t8-/m1/s1 |
| Inchi Key | WNUVTZZRMSEUGI-MRVPVSSYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.42 |
| TPSA | 98.36 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 2 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9261 | Pterocaulon purpurascens | No | Very High | Debenedetti, S. L., Nadinic, E. L., Gomez, M. A., Coussio, J. D., Kimpe, N. D., & Boeykens, M. (1996). Purpurasolol, a highly oxygenated coumarin from Pterocaulon purpurascens. Phytochemistry, 42(2), 563–564. https://doi.org/10.1016/0031-9422(95)00974-4 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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