General Characteristics
| NatID | 365 |
| Common Name | Integrifolian-1,5-dione |
| Molecular Formula | C15H24O2 |
| Chemical Class | Organooxygen compounds > Carbonyl compounds |
| Molecular Weight | 236.178 g/mol |
| Other names |
Representations
| Smiles | C[C@@H]1CCC(=O)[C@]2(C)C[C@@H]2CC(C)(C)CC1=O |
| Inchi | InChI=1S/C15H24O2/c1-10-5-6-13(17)15(4)8-11(15)7-14(2,3)9-12(10)16/h10-11H,5-9H2,1-4H3/t10-,11+,15-/m1/s1 |
| Inchi Key | KNPZDKSAZHSFTN-JRPNMDOOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.39 |
| TPSA | 34.14 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 17 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9201 | 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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