General Characteristics
2D structure
NatID 380
Common Name 8-Acetyl-13-Ethoxy-Piptocarphol
Molecular Formula C19H26O8
Chemical Class Dihydrofurans > Furanones
Molecular Weight 382.163 g/mol
Other names 103444-96-8

 

Representations
Smiles CCOCC1=C2C(=CC3(C)CCC(O)(O3)C(C)(O)CC2OC(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
Inchi Key HODSXGNLSBTPSP-UHFFFAOYSA-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
10068 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