General Characteristics
| NatID | 586 |
| Common Name | ilicic aldehyde |
| Molecular Formula | C15H24O2 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 236.178 g/mol |
| Other names | Ilicic aldehyde |
Representations
| Smiles | C=C(C=O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1 |
| Inchi | InChI=1S/C15H24O2/c1-11(10-16)12-5-8-14(2)6-4-7-15(3,17)13(14)9-12/h10,12-13,17H,1,4-9H2,2-3H3/t12-,13-,14-,15-/m1/s1 |
| Inchi Key | FHPXJWFFZWENFZ-KBUPBQIOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.10 |
| TPSA | 37.30 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 17 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9401 | Flourensia oolepis | No | Very High | Guerreiro, E., Kavka, J., Giordano, O. S., & Gros, E. G. (1979). Sesquiterpenoids and flavonoids from Flourensia oolepis. Phytochemistry, 18(7), 1235–1237. https://doi.org/10.1016/0031-9422(79)80148-x 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 |
| 9759 | Tessaria absinthioides | No | Unknown | León, L. G., Donadel, O. J., Tonn, C. E., & Padrón, J. M. (2009). Tessaric acid derivatives induce G2/M cell cycle arrest in human solid tumor cell lines. Bioorganic & Medicinal Chemistry, 17(17), 6251–6256. https://doi.org/10.1016/j.bmc.2009.07.053 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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