General Characteristics
| NatID | 1170 |
| Common Name | NatID_1170 |
| Molecular Formula | C17H28O3 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 280.204 g/mol |
| Other names |
Representations
| Smiles | C=C(COC(C)=O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1 |
| Inchi | InChI=1S/C17H28O3/c1-12(11-20-13(2)18)14-6-9-16(3)7-5-8-17(4,19)15(16)10-14/h14-15,19H,1,5-11H2,2-4H3/t14-,15-,16-,17-/m1/s1 |
| Inchi Key | UOKLGVKHFZAGPZ-QBPKDAKJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.46 |
| TPSA | 46.53 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9403 | 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 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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