General Characteristics
2D structure
NatID 1125
Common Name NatID_1125
Molecular Formula C17H22O7
Chemical Class Dihydrofurans > Furanones
Molecular Weight 338.137 g/mol
Other names

 

Representations
Smiles CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@H](C)C[C@@H]2O)OC1=O
Inchi InChI=1S/C17H22O7/c1-9-6-12(19)14-11(8-22-10(2)18)15(20)23-13(14)7-16(3)4-5-17(9,21)24-16/h7,9,12,19,21H,4-6,8H2,1-3H3/b13-7+/t9-,12+,16-,17+/m1/s1
Inchi Key LGGOIMAXQUUDCN-JHVPGQBHSA-N
3D Structure

 

Calculated Properties
clogP 0.95
TPSA 102.29
HBD 2
HBA 7
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9308 Vernonanthura pinguis No Unknown Borkosky, S., Bardón, A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1997). Glaucolides, hirsutinolides and other sesquiterpene lactones from Vernonanthura pinguis. Phytochemistry, 44(3), 465–470. https://doi.org/10.1016/s0031-9422(96)00481-5

 

Bioassay ID NPASS ID Target Activity type Activity