General Characteristics
| NatID | 81 |
| Common Name | Sabandinone |
| Molecular Formula | C15H14O5 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 274.084 g/mol |
| Other names |
Representations
| Smiles | CC(C)C(=O)Cc1cc2c(c3oc(=O)ccc13)OCO2 |
| Inchi | InChI=1S/C15H14O5/c1-8(2)11(16)5-9-6-12-15(19-7-18-12)14-10(9)3-4-13(17)20-14/h3-4,6,8H,5,7H2,1-2H3 |
| Inchi Key | RERAECVUDFXRIL-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.29 |
| TPSA | 65.74 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 2 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9394 | Pterocaulon virgatum | No | Very High | L., S., Ferraro, G., & Coussio, J. (1981). Coumarins from Pterocaulon virgatum. Planta Medica, 42(05), 97–98. https://doi.org/10.1055/s-2007-971552 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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