General Characteristics
| NatID | 561 |
| Common Name | 2’-hydroxy-4,4’-dimetoxychalcone |
| Molecular Formula | C17H16O4 |
| Chemical Class | Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones |
| Molecular Weight | 284.105 g/mol |
| Other names |
Representations
| Smiles | COc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1 |
| Inchi | InChI=1S/C17H16O4/c1-20-13-6-3-12(4-7-13)5-10-16(18)15-9-8-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b10-5+ |
| Inchi Key | OAAPAFSEMHJNTF-BJMVGYQFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.31 |
| TPSA | 55.76 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 2 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9858 | Bidens aurea | No | Unknown | Ortega, C., María, A., & Gianello, J. (2000). Chemical Components and Biological Activity of Bidens Subalternans, B. Aurea (Astereaceae) and Zuccagnia Puntacta (Fabaceae). Molecules, 5(12), 465–467. https://doi.org/10.3390/50300465 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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