General Characteristics
2D structure
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