General Characteristics
| NatID | 83 |
| Common Name | 5-(2-Hydroxy-3-methoxy-3-methylbutoxy)-6,7-methylenedioxycoumarin |
| Molecular Formula | C16H18O7 |
| Chemical Class | Coumarins and derivatives |
| Molecular Weight | 322.105 g/mol |
| Other names |
Representations
| Smiles | COC(C)(C)[C@H](O)COc1c2c(cc3oc(=O)ccc13)OCO2 |
| Inchi | InChI=1S/C16H18O7/c1-16(2,19-3)12(17)7-20-14-9-4-5-13(18)23-10(9)6-11-15(14)22-8-21-11/h4-6,12,17H,7-8H2,1-3H3/t12-/m1/s1 |
| Inchi Key | RGLFROJYUPHTDX-GFCCVEGCSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.69 |
| TPSA | 87.36 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 2 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9919 | Pterocaulon virgatum | No | High | Maes, D., Debenedetti, S., & De Kimpe, N. (2006). New coumarins from Pterocaulon virgatum (L.) DC. Biochemical Systematics and Ecology, 34(2), 165–169. https://doi.org/10.1016/j.bse.2005.09.001 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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