General Characteristics
| NatID | 1616 |
| Common Name | NatID_1616 |
| Molecular Formula | C20H16O6 |
| Chemical Class | |
| Molecular Weight | 352.095 g/mol |
| Other names | 2759013-30-2 |
Representations
| Smiles | CC(=O)OC1=C(c2ccccc2)C(=O)[C@H](O)[C@@]1(O)C(=O)c1ccccc1 |
| Inchi | InChI=1S/C20H16O6/c1-12(21)26-19-15(13-8-4-2-5-9-13)16(22)18(24)20(19,25)17(23)14-10-6-3-7-11-14/h2-11,18,24-25H,1H3/t18-,20-/m0/s1 |
| Inchi Key | CCVSZFGEAYULEP-ICSRJNTNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.52 |
| TPSA | 100.90 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 2 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10314 | Macrophomina phaseolina | No | Low | Masi, M., Sautua, F., Zatout, R., Castaldi, S., Arrico, L., Isticato, R., Pescitelli, G., Carmona, M. A., & Evidente, A. (2021). Phaseocyclopentenones A and B, Phytotoxic Penta- and Tetrasubstituted Cyclopentenones Produced by Macrophomina phaseolina, the Causal Agent of Charcoal Rot of Soybean in Argentina. Journal of Natural Products, 84(2), 459–465. https://doi.org/10.1021/acs.jnatprod.0c01287 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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