General Characteristics
2D structure
NatID 529
Common Name senecic acid
Molecular Formula C10H16O5
Chemical Class Fatty Acyls > Fatty acids and conjugates
Molecular Weight 216.100 g/mol
Other names Necic acid

 

Representations
Smiles C/C=C(/C[C@@H](C)[C@@](C)(O)C(=O)O)C(=O)O
Inchi InChI=1S/C10H16O5/c1-4-7(8(11)12)5-6(2)10(3,15)9(13)14/h4,6,15H,5H2,1-3H3,(H,11,12)(H,13,14)/b7-4-/t6-,10-/m1/s1
Inchi Key CEYWPVCZMDVGLZ-BEPFRFAYSA-N
3D Structure

 

Calculated Properties
clogP 0.88
TPSA 94.83
HBD 3
HBA 3
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 15
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9372 Senecio uspallatensis No Very High Pestchanker, M. J., Ascheri, M. S., & Giordano, O. S. (1985). Uspallatine, a pyrrolizidine alkaloid from senecio uspallatensis. Phytochemistry, 24(7), 1622–1624. https://doi.org/10.1016/s0031-9422(00)81085-7

 

Bioassay ID NPASS ID Target Activity type Activity