General Characteristics
| NatID | 209 |
| Common Name | Undefined (C1) |
| Molecular Formula | C17H22O5 |
| Chemical Class | Organooxygen compounds > Carbonyl compounds |
| Molecular Weight | 306.147 g/mol |
| Other names | 4-hydroxy-3-(3-hydroxy-3-methylbut-1-en-1-yl)-5-(3-methylbutanoyl)benzoic acid |
Representations
| Smiles | CC(C)CC(=O)c1cc(C(=O)O)cc(C=CC(C)(C)O)c1O |
| Inchi | InChI=1S/C17H22O5/c1-10(2)7-14(18)13-9-12(16(20)21)8-11(15(13)19)5-6-17(3,4)22/h5-6,8-10,19,22H,7H2,1-4H3,(H,20,21) |
| Inchi Key | CICLVRLIBLLJEX-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.10 |
| TPSA | 94.83 |
| HBD | 3 |
| HBA | 4 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 1 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10007 | 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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