General Characteristics
2D structure
NatID 1618
Common Name NatID_1618
Molecular Formula C17H14O3
Chemical Class
Molecular Weight 266.094 g/mol
Other names 2866186-45-8

 

Representations
Smiles O=C1C(c2ccccc2)=C(O)[C@H](c2ccccc2)[C@@H]1O
Inchi InChI=1S/C17H14O3/c18-15-13(11-7-3-1-4-8-11)16(19)17(20)14(15)12-9-5-2-6-10-12/h1-10,13,16,18-19H/t13-,16-/m0/s1
Inchi Key SGYRMRCRKFWQET-BBRMVZONSA-N
3D Structure

 

Calculated Properties
clogP 2.68
TPSA 57.53
HBD 2
HBA 3
Rotatable Bonds 2
Aromatic Rings 2
Heavy Atoms 20
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
10316 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