General Characteristics
2D structure
NatID 564
Common Name apigenine
Molecular Formula C15H10O5
Chemical Class Flavonoids > Flavones
Molecular Weight 270.053 g/mol
Other names 520-36-5

 

Representations
Smiles O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
Inchi InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
Inchi Key KZNIFHPLKGYRTM-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.58
TPSA 90.90
HBD 3
HBA 5
Rotatable Bonds 1
Is eRo5 No
Aromatic Rings 3
Heavy Atoms 20
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 5
Is bRo5 No

 

Experiments
EID Source Semisynthetic? Confidence level References
9865 Laennecia sophiifolia No High Simirgiotis, M. J., Favier, L. S., Rossomando, P. C., Giordano, O. S., Tonn, C. E., Padrón, J. I., & Vázquez, J. T. (2000). Diterpenes from Laennecia sophiifolia. Phytochemistry, 55(7), 721–726. https://doi.org/10.1016/s0031-9422(00)00290-9
10202 Ibicella lutea No Low Simirgiotis, M. J., Jiménez, C., Rodríguez, J., Giordano, O. S., & Tonn, C. E. (2003). New Dammarane Triterpenes from the Aerial Parts of Ibicella lutea Grown in Argentina. Journal of Natural Products, 66(12), 1586–1592. https://doi.org/10.1021/np030273i

 

Bioassay ID NPASS ID Target Activity type Activity