General Characteristics
| NatID | 101 |
| Common Name | 6-Acetyl-5-hydroxy-2isopropenyl-2,3-dihydrobenzo-furane |
| Molecular Formula | C13H14O3 |
| Chemical Class | Benzene and substituted derivatives > Acetophenones |
| Molecular Weight | 218.094 g/mol |
| Other names |
Representations
| Smiles | C=C(C)[C@H]1Cc2cc(O)c(C(C)=O)cc2O1 |
| Inchi | InChI=1S/C13H14O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m1/s1 |
| Inchi Key | JYAXBEAUMFLFQK-GFCCVEGCSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.47 |
| TPSA | 46.53 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 1 |
| Heavy Atoms | 16 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10017 | Trichocline reptans | No | High | Vaccarini, C., Alarcón, R., & Sosa, V. (2000). Phytotoxic Activity of a Benzofuran Isolated from Trichocline reptans. Molecules, 5(12), 435–436. https://doi.org/10.3390/50300435 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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