General Characteristics
| NatID | 614 |
| Common Name | costic aldehyde |
| Molecular Formula | C15H22O |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 218.167 g/mol |
| Other names |
Representations
| Smiles | C=C(C=O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 |
| Inchi | InChI=1S/C15H22O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h10,13-14H,1-2,4-9H2,3H3/t13-,14+,15-/m1/s1 |
| Inchi Key | QTCANKDTWWSCMR-QLFBSQMISA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.90 |
| TPSA | 17.07 |
| HBD | 0 |
| HBA | 1 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 16 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 1 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9697 | 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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