General Characteristics
| NatID | 1036 |
| Common Name | NatID_1036 |
| Molecular Formula | C12H18O2 |
| Chemical Class | Pyrans > Pyranones and derivatives |
| Molecular Weight | 194.131 g/mol |
| Other names |
Representations
| Smiles | CCCCC/C=C\[C@H]1CC=CC(=O)O1 |
| Inchi | InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6-8,10-11H,2-5,9H2,1H3/b8-6-/t11-/m0/s1 |
| Inchi Key | DSPGZXFLJQTNDA-JYKYSHPRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.99 |
| TPSA | 26.30 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 14 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9164 | Aristolochia argentina | No | Very High | Priestap, H. A., van Baren, C. M., Di Leo Lira, P., Coussio, J. D., & Bandoni, A. L. (2003). Volatile constituents of Aristolochia argentina. Phytochemistry, 63(2), 221–225. https://doi.org/10.1016/s0031-9422(02)00751-3 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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