General Characteristics
| NatID | 618 |
| Common Name | NatID_618 |
| Molecular Formula | C15H20O2 |
| Chemical Class | Lactones > Delta valerolactones |
| Molecular Weight | 232.146 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@]23C[C@H]1CC[C@@]2(C)CCCC3=C |
| Inchi | InChI=1S/C15H20O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h12H,1-2,4-9H2,3H3/t12-,14-,15+/m1/s1 |
| Inchi Key | LGGISTNQEQBGNY-YUELXQCFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.38 |
| TPSA | 26.30 |
| 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 |
|---|---|---|---|---|
| 9702 | Flourensia oolepis | No | Unknown | Donadel, O. J., Guerreiro, E., María, A. O., Wendel, G., Enriz, R. D., Giordano, O. S., & Tonn, C. E. (2005). Gastric cytoprotective activity of ilicic aldehyde: Structure–activity relationships. Bioorganic & Medicinal Chemistry Letters, 15(15), 3547–3550. https://doi.org/10.1016/j.bmcl.2005.05.053 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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