General Characteristics
| NatID | 1617 |
| Common Name | NatID_1617 |
| Molecular Formula | C18H14O5 |
| Chemical Class | Organooxygen compounds > Carbonyl compounds |
| Molecular Weight | 310.084 g/mol |
| Other names | 2866186-44-7 |
Representations
| Smiles | O=C1C(c2ccccc2)=C(O)[C@](O)(C(=O)c2ccccc2)[C@H]1O |
| Inchi | InChI=1S/C18H14O5/c19-14-13(11-7-3-1-4-8-11)16(21)18(23,17(14)22)15(20)12-9-5-2-6-10-12/h1-10,17,21-23H/t17-,18+/m0/s1 |
| Inchi Key | NUYFXLHCULYYAG-ZWKOTPCHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.51 |
| TPSA | 94.83 |
| HBD | 3 |
| HBA | 5 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 2 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10315 | 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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