General Characteristics
| NatID | 91 |
| Common Name | Obtusinin |
| Molecular Formula | C15H18O6 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 294.110 g/mol |
| Other names |
Representations
| Smiles | COc1cc2ccc(=O)oc2cc1OC[C@H](O)C(C)(C)O |
| Inchi | InChI=1S/C15H18O6/c1-15(2,18)13(16)8-20-12-7-10-9(6-11(12)19-3)4-5-14(17)21-10/h4-7,13,16,18H,8H2,1-3H3/t13-/m0/s1 |
| Inchi Key | WXTWDABXJFQNRI-ZDUSSCGKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.31 |
| TPSA | 89.13 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 2 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9948 | Pterocaulon polystachyum | No | High | Vera, N., Bardón, A., Catalán, C. A. N., Gedris, T. E., & Herz, W. (2001). New Coumarins from Pterocaulon polystachyum. Planta Medica, 67(7), 674–677. https://doi.org/10.1055/s-2001-17365 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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