General Characteristics
2D structure
NatID 387
Common Name Xanthoxylin
Molecular Formula C10H12O4
Chemical Class Organooxygen compounds > Carbonyl compounds
Molecular Weight 196.074 g/mol
Other names

 

Representations
Smiles COc1cc(O)c(C(C)=O)c(OC)c1
Inchi InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3
Inchi Key FBUBVLUPUDBFME-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.61
TPSA 55.76
HBD 1
HBA 4
Rotatable Bonds 3
Aromatic Rings 1
Heavy Atoms 14
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9993 Croton hieronymi No High Catalán, C. A. N., de Heluani, C. S., Kotowicz, C., Gedris, T. E., & Herz, W. (2003). A linear sesterterpene, two squalene derivatives and two peptide derivatives from Croton hieronymi. Phytochemistry, 64(2), 625–629. https://doi.org/10.1016/s0031-9422(03)00202-4

 

Bioassay ID NPASS ID Target Activity type Activity