General Characteristics
| NatID | 96 |
| Common Name | Isovirgatenol |
| Molecular Formula | C15H16O5 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 276.100 g/mol |
| Other names |
Representations
| Smiles | C=C(C)[C@@H](O)COc1cc2ccc(=O)oc2cc1OC |
| Inchi | InChI=1S/C15H16O5/c1-9(2)11(16)8-19-14-6-10-4-5-15(17)20-12(10)7-13(14)18-3/h4-7,11,16H,1,8H2,2-3H3/t11-/m0/s1 |
| Inchi Key | PQNRUXWYSRNGIZ-NSHDSACASA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.12 |
| TPSA | 68.90 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 2 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9946 | 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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