General Characteristics
| NatID | 80 |
| Common Name | Sabandinol |
| Molecular Formula | C15H16O6 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 292.095 g/mol |
| Other names |
Representations
| Smiles | CC(C)(O)[C@H](O)Cc1cc2c(c3oc(=O)ccc13)OCO2 |
| Inchi | InChI=1S/C15H16O6/c1-15(2,18)11(16)6-8-5-10-14(20-7-19-10)13-9(8)3-4-12(17)21-13/h3-5,11,16,18H,6-7H2,1-2H3/t11-/m1/s1 |
| Inchi Key | XYJSXTLJLUZXIS-LLVKDONJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.20 |
| TPSA | 89.13 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 2 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9393 | 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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