General Characteristics
| NatID | 1168 |
| Common Name | NatID_1168 |
| Molecular Formula | C15H16O7 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 308.090 g/mol |
| Other names |
Representations
| Smiles | CC(C)(O)C(O)COc1c2c(cc3oc(=O)ccc13)OCO2 |
| Inchi | InChI=1S/C15H16O7/c1-15(2,18)11(16)6-19-13-8-3-4-12(17)22-9(8)5-10-14(13)21-7-20-10/h3-5,11,16,18H,6-7H2,1-2H3 |
| Inchi Key | RDPGEFVUMRTSBB-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.03 |
| TPSA | 98.36 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 2 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9395 | 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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