General Characteristics
2D structure
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