General Characteristics
| NatID | 1436 |
| Common Name | NatID_1436 |
| Molecular Formula | C21H36O5 |
| Chemical Class | Lactones > Gamma butyrolactones |
| Molecular Weight | 368.256 g/mol |
| Other names | 101899-68-7 |
Representations
| Smiles | CC(=O)CCCCCCCCCCCCC[C@@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)O |
| Inchi | InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h17-19H,3-15H2,1-2H3,(H,23,24)/t17-,18-,19-/m0/s1 |
| Inchi Key | SPGPUDJMXMJNCU-FHWLQOOXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.91 |
| TPSA | 80.67 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 15 |
| Aromatic Rings | 0 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10071 | Punctelia | No | Low | Maier, M. S., González Marimon, D. I., Stortz, C. A., & Adler, M. T. (1999). A Revised Structure for (−)-Dihydropertusaric Acid, a γ-Butyrolactone Acid from the Lichen Punctelia microsticta. Journal of Natural Products, 62(11), 1565–1567. https://doi.org/10.1021/np990110n |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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