General Characteristics
| NatID | 366 |
| Common Name | 4,5-Seco-Africanan-4,5-Dione |
| Molecular Formula | C15H24O2 |
| Chemical Class | Organooxygen compounds > Carbonyl compounds |
| Molecular Weight | 236.178 g/mol |
| Other names |
Representations
| Smiles | CC(=O)CC[C@@H]1C(=O)CC(C)(C)C[C@H]2C[C@]21C |
| Inchi | InChI=1S/C15H24O2/c1-10(16)5-6-12-13(17)9-14(2,3)7-11-8-15(11,12)4/h11-12H,5-9H2,1-4H3/t11-,12+,15+/m0/s1 |
| Inchi Key | MZOIDMRKJDJIEP-YWPYICTPSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.39 |
| TPSA | 34.14 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 17 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9200 | Lippia integrifolia | No | Unknown | del C. Coronel, A., Cerda-García-Rojas, C. M., Joseph-Nathan, P., & Catalán, C. A. N. (2006). Chemical composition, seasonal variation and a new sesquiterpene alcohol from the essential oil ofLippia integrifolia. Flavour and Fragrance Journal, 21(5), 839–847. https://doi.org/10.1002/ffj.1736 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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