General Characteristics
| NatID | 1100 |
| Common Name | NatID_1100 |
| Molecular Formula | C15H22O4 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 266.152 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)[C@H](O)[C@@]3(C)C[C@H]12 |
| Inchi | InChI=1S/C15H22O4/c1-7-4-12-9(8(2)14(18)19-12)6-15(3)10(7)5-11(16)13(15)17/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9+,10-,11-,12+,13-,15-/m0/s1 |
| Inchi Key | ZFCRHGITKWEXDY-ZVOBHGOBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.26 |
| TPSA | 66.76 |
| HBD | 2 |
| HBA | 4 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 19 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9256 | Ambrosia tenuifolia | No | Very High | Oberti, J. C., Silva, G. L., Sosa, V. E., Kulanthaivel, P., & Herz, W. (1986). Ambrosanolides and secoambrosanolides from Ambrosia tenuifolia. Phytochemistry, 25(6), 1355–1358. https://doi.org/10.1016/s0031-9422(00)81289-3 |
| 9710 | Ambrosia scabra | No | Unknown | Sülsen, V. P., Cazorla, S. I., Frank, F. M., Laurella, L. C., Muschietti, L. V., Catalán, C. A., Martino, V. S., & Malchiodi, E. L. (2013). Natural Terpenoids from Ambrosia Species Are Active In Vitro and In Vivo against Human Pathogenic Trypanosomatids. PLoS Neglected Tropical Diseases, 7(10), e2494. https://doi.org/10.1371/journal.pntd.0002494 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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