General Characteristics
| NatID | 1395 |
| Common Name | NatID_1395 |
| Molecular Formula | C18H30O2 |
| Chemical Class | Fatty Acyls > Lineolic acids and derivatives |
| Molecular Weight | 278.225 g/mol |
| Other names |
Representations
| Smiles | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O |
| Inchi | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- |
| Inchi Key | DTOSIQBPPRVQHS-PDBXOOCHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.66 |
| TPSA | 37.30 |
| HBD | 1 |
| HBA | 1 |
| Rotatable Bonds | 13 |
| Aromatic Rings | 0 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9960 | Smallanthus connatus | No | High | Bach, S. M., Schuff, C., Grau, A., & Catalán, C. A. N. (2007). Melampolides and other constituents from Smallanthus connatus. Biochemical Systematics and Ecology, 35(11), 785–789. https://doi.org/10.1016/j.bse.2007.03.015 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||