General Characteristics
| NatID | 1037 |
| Common Name | NatID_1037 |
| Molecular Formula | C18H34O2 |
| Chemical Class | Fatty Acyls > Fatty acids and conjugates |
| Molecular Weight | 282.256 g/mol |
| Other names | 112-80-1 |
Representations
| Smiles | CCCCCCCC/C=C\CCCCCCCC(=O)O |
| Inchi | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- |
| Inchi Key | ZQPPMHVWECSIRJ-KTKRTIGZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 6.11 |
| TPSA | 37.30 |
| HBD | 1 |
| HBA | 1 |
| Rotatable Bonds | 15 |
| Aromatic Rings | 0 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9165 | Aristolochia argentina | No | Very High | Priestap, H. A., van Baren, C. M., Di Leo Lira, P., Coussio, J. D., & Bandoni, A. L. (2003). Volatile constituents of Aristolochia argentina. Phytochemistry, 63(2), 221–225. https://doi.org/10.1016/s0031-9422(02)00751-3 |
| 9406 | Buddleja cordobensis | No | Very High | Pungitore, C. R., Ayub, M. J., García, M., Borkowski, E. J., Sosa, M. E., Ciuffo, G., Giordano, O. S., & Tonn, C. E. (2004). Iridoids As Allelochemicals and DNA Polymerase Inhibitors⊥. Journal of Natural Products, 67(3), 357–361. https://doi.org/10.1021/np030238b |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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