General Characteristics
2D structure
NatID 1389
Common Name NatID_1389
Molecular Formula C13H14O4
Chemical Class Fatty Acyls > Fatty alcohol esters
Molecular Weight 234.089 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)O[C@@H]3CC12
Inchi InChI=1S/C13H14O4/c1-6-3-10-9(7(2)13(15)17-10)4-11-8(6)5-12(14)16-11/h5-6,9-11H,2-4H2,1H3/t6-,9?,10+,11+/m0/s1
Inchi Key IODQSOSKGWYCRI-WQHQIYAGSA-N
3D Structure

 

Calculated Properties
clogP 1.37
TPSA 52.60
HBD 0
HBA 4
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 17
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9904 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

 

Bioassay ID NPASS ID Target Activity type Activity