General Characteristics
2D structure
NatID 1147
Common Name NatID_1147
Molecular Formula C19H26O8
Chemical Class Dihydrofurans > Furanones
Molecular Weight 382.163 g/mol
Other names

 

Representations
Smiles CCOCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@](C)(O)C[C@@H]2OC(C)=O)OC1=O
Inchi InChI=1S/C19H26O8/c1-5-24-10-12-15-13(26-16(12)21)8-17(3)6-7-19(23,27-17)18(4,22)9-14(15)25-11(2)20/h8,14,22-23H,5-7,9-10H2,1-4H3/b13-8+/t14-,17+,18+,19-/m0/s1
Inchi Key HODSXGNLSBTPSP-NPELAJNESA-N
3D Structure

 

Calculated Properties
clogP 1.10
TPSA 111.52
HBD 2
HBA 8
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9343 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