General Characteristics
2D structure
NatID 621
Common Name picein
Molecular Formula C14H18O7
Chemical Class Organooxygen compounds > Carbohydrates and carbohydrate conjugates
Molecular Weight 298.105 g/mol
Other names

 

Representations
Smiles CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Inchi InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
Inchi Key GOZCEKPKECLKNO-RKQHYHRCSA-N
3D Structure

 

Calculated Properties
clogP -0.93
TPSA 116.45
HBD 4
HBA 7
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 21
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9443 Lampayo hieronymi No Very High Alvarez, M. E., Rotelli, A. E., Pelzer, L. E., Saad, J. R., & Giordano, O. (2000). Phytochemical study and anti-inflammatory properties of Lampaya hieronymi Schum. ex Moldenke. Il Farmaco, 55(6–7), 502–505. https://doi.org/10.1016/s0014-827x(00)00067-7

 

Bioassay ID NPASS ID Target Activity type Activity