General Characteristics
2D structure
NatID 1150
Common Name NatID_1150
Molecular Formula C17H22O8
Chemical Class Dihydrofurans > Furanones
Molecular Weight 354.131 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@]1(C)C[C@H](O)C2=C(CO)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2
Inchi InChI=1S/C17H22O8/c1-9(19)24-16(3)6-11(20)13-10(8-18)14(21)23-12(13)7-15(2)4-5-17(16,22)25-15/h7,11,18,20,22H,4-6,8H2,1-3H3/b12-7+/t11-,15+,16+,17-/m0/s1
Inchi Key ZGQYQZSMVWPWJB-HYUUKOIASA-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
9346 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

 

Bioassay ID NPASS ID Target Activity type Activity