General Characteristics
| NatID | 1437 |
| Common Name | NatID_1437 |
| Molecular Formula | C22H38O5 |
| Chemical Class | Lactones > Gamma butyrolactones |
| Molecular Weight | 382.272 g/mol |
| Other names | 101899-70-1 |
Representations
| Smiles | COC(=O)[C@@H]1[C@H](CCCCCCCCCCCCCC(C)=O)OC(=O)[C@H]1C |
| Inchi | InChI=1S/C22H38O5/c1-17(23)15-13-11-9-7-5-4-6-8-10-12-14-16-19-20(22(25)26-3)18(2)21(24)27-19/h18-20H,4-16H2,1-3H3/t18-,19-,20-/m0/s1 |
| Inchi Key | NAZDALCGSUYENB-UFYCRDLUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.00 |
| TPSA | 69.67 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 15 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10072 | 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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