General Characteristics
2D structure
NatID 1146
Common Name NatID_1146
Molecular Formula C17H22O8
Chemical Class Dihydrofurans > Furanones
Molecular Weight 354.131 g/mol
Other names 76215-51-5

 

Representations
Smiles CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@](C)(O)C[C@H]2O)OC1=O
Inchi InChI=1S/C17H22O8/c1-9(18)23-8-10-13-11(19)6-16(3,21)17(22)5-4-15(2,25-17)7-12(13)24-14(10)20/h7,11,19,21-22H,4-6,8H2,1-3H3/b12-7+/t11-,15-,16-,17+/m1/s1
Inchi Key VXLRPFBAXXIUFB-IJPOXMSBSA-N
3D Structure

 

Calculated Properties
clogP 0.06
TPSA 122.52
HBD 3
HBA 8
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9342 Baccharis scandens No Unknown Borkosky, S., Valdés, D. A., Bardón, A., Díaz, J. G., & Herz, W. (1996). Sesquiterpene lactones and other constituents of eirmocephala megaphylla and Cyrtocymura cincta. Phytochemistry, 42(6), 1637–1639. https://doi.org/10.1016/0031-9422(96)82943-8
9677 Lessingianthus mollissimus No Unknown Catalán, C. A. N., de Iglesias, D. I. A., Kavka, J., Sosa, V. E., & Herz, W. (1986). Sesquiterpene Lactones and Other Constituents of Vernonia mollissima and Vernonia squamulosa. Journal of Natural Products, 49(2), 351–353. https://doi.org/10.1021/np50044a031

 

Bioassay ID NPASS ID Target Activity type Activity