General Characteristics
| NatID | 210 |
| Common Name | 7-Hydroxy-2,2-Dimethyl-2H-1-Benzopyran-6-Carboxylic Acid |
| Molecular Formula | C12H12O4 |
| Chemical Class | Benzopyrans > 1-benzopyrans |
| Molecular Weight | 220.074 g/mol |
| Other names |
Representations
| Smiles | CC1(C)C=Cc2cc(C(=O)O)c(O)cc2O1 |
| Inchi | InChI=1S/C12H12O4/c1-12(2)4-3-7-5-8(11(14)15)9(13)6-10(7)16-12/h3-6,13H,1-2H3,(H,14,15) |
| Inchi Key | FBBJLJAQSSXKID-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.27 |
| TPSA | 66.76 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 1 |
| Heavy Atoms | 16 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10008 | Ophryosporus charua | No | Unknown | Favier, L., Tonn, C., Guerreiro, E., Rotelli, A., & Pelzer, L. (1998). Anti-Inflammatory Activity of Acetophenones fromOphryosporus axilliflorus. Planta Medica, 64(07), 657–659. https://doi.org/10.1055/s-2006-957543 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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