General Characteristics
| NatID | 1643 |
| Common Name | NatID_1643 |
| Molecular Formula | C13H14O5 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 250.084 g/mol |
| Other names | 62885-77-2 |
Representations
| Smiles | COc1c(OC)c2c(C)ccc(OC)c2oc1=O |
| Inchi | InChI=1S/C13H14O5/c1-7-5-6-8(15-2)10-9(7)11(16-3)12(17-4)13(14)18-10/h5-6H,1-4H3 |
| Inchi Key | PBNGNFYXCSOWSN-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.13 |
| TPSA | 57.90 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 2 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10341 | Perezia carthamoides | No | Low | Guerreiro, E., & Joseph-Nathan, P. (1987). Coumarins from Perezia carthamoides. Journal of Natural Products, 50(2), 334–334. https://doi.org/10.1021/np50050a062 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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