General Characteristics
| NatID | 1615 |
| Common Name | NatID_1615 |
| Molecular Formula | C17H22O4 |
| Chemical Class | Organooxygen compounds > Carbonyl compounds |
| Molecular Weight | 290.152 g/mol |
| Other names | 1260369-74-1 |
Representations
| Smiles | C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1 |
| Inchi | InChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(21-16)13-7-17(19,8-20-13)15(11)18/h10,12-13,19H,1,4-8H2,2-3H3/t10-,12-,13-,16+,17+/m0/s1 |
| Inchi Key | PDDUOBCTLLRRFF-AWKHGQQRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.12 |
| TPSA | 55.76 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10313 | 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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