General Characteristics
2D structure
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