General Characteristics
2D structure
NatID 1769
Common Name NatID_1769
Molecular Formula C33H40O19
Chemical Class Flavonoids > Flavonoid glycosides
Molecular Weight 740.216 g/mol
Other names 123618-28-0

 

Representations
Smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
Inchi InChI=1S/C33H40O19/c1-10-19(37)22(40)25(43)32(47-10)51-28-11(2)48-31(27(45)24(28)42)46-9-17-20(38)23(41)26(44)33(50-17)52-30-21(39)18-15(36)7-14(35)8-16(18)49-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-20,22-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,22+,23-,24-,25+,26+,27+,28-,31+,32-,33-/m0/s1
Inchi Key YZCAVCYYHPLAIN-SYCGLRSASA-N
3D Structure

 

Calculated Properties
clogP -2.54
TPSA 308.12
HBD 11
HBA 19
Rotatable Bonds 8
Aromatic Rings 3
Heavy Atoms 52
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 19

 

Experiments
EID Source Semisynthetic? Confidence level References
10494 Vigna luteola No Low Pomilio, A. B., & Zallocchi, E. M. (1989). Two New Kaempferol Isorhamninosides from Vigna luteola. Journal of Natural Products, 52(3), 511–515. https://doi.org/10.1021/np50063a008

 

Bioassay ID NPASS ID Target Activity type Activity