General Characteristics
2D structure
NatID 122
Common Name Xanthumin
Molecular Formula C17H22O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 306.147 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C[C@H](C)C([C@@H](CC(C)=O)OC(C)=O)=CC[C@H]12
Inchi InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16+/m0/s1
Inchi Key DPSCQKGSAHTWSP-LDYRWJSCSA-N
3D Structure

 

Calculated Properties
clogP 2.35
TPSA 69.67
HBD 0
HBA 5
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9905 Xanthium orientale No High de Riscala, E. C., Fortuna, M. A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1994). Xanthanolides and a bis-norxanthanolide from Xanthium cavanillesii. Phytochemistry, 35(6), 1588–1589. https://doi.org/10.1016/s0031-9422(00)86900-9