General Characteristics
| NatID | 1103 |
| Common Name | NatID_1103 |
| Molecular Formula | C16H18O7 |
| Chemical Class | Coumarins and derivatives > p-Dioxolo[2,3-h]coumarins |
| Molecular Weight | 322.105 g/mol |
| Other names |
Representations
| Smiles | COc1c2c(c3oc(=O)ccc3c1OC)OC(C(C)(C)O)CO2 |
| Inchi | InChI=1S/C16H18O7/c1-16(2,18)9-7-21-14-13(20-4)11(19-3)8-5-6-10(17)23-12(8)15(14)22-9/h5-6,9,18H,7H2,1-4H3 |
| Inchi Key | CWLINRWSQJGKGK-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.72 |
| TPSA | 87.36 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 2 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9262 | 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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