General Characteristics
2D structure
NatID 1611
Common Name NatID_1611
Molecular Formula C21H20O11
Chemical Class Flavonoids > Flavonoid glycosides
Molecular Weight 448.101 g/mol
Other names 522-12-3

 

Representations
Smiles C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
Inchi InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
Inchi Key OXGUCUVFOIWWQJ-HQBVPOQASA-N
3D Structure

 

Calculated Properties
clogP 0.49
TPSA 190.28
HBD 7
HBA 11
Rotatable Bonds 3
Aromatic Rings 3
Heavy Atoms 32
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
10304 Senecio viravira No Low Jares, E., & Pomilio, A. B. (1987). Pyrrolizidine Alkaloids and Other Components of Senecio vira-vira. Journal of Natural Products, 50(3), 514–514. https://doi.org/10.1021/np50051a034

 

Bioassay ID NPASS ID Target Activity type Activity