General Characteristics
2D structure
NatID 1768
Common Name NatID_1768
Molecular Formula C39H50O23
Chemical Class Flavonoids > Flavonoid glycosides
Molecular Weight 886.274 g/mol
Other names 123479-26-5

 

Representations
Smiles CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(COC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O
Inchi InChI=1S/C39H50O23/c1-11-21(42)25(46)29(50)37(55-11)58-16-8-17(41)20-18(9-16)59-34(14-4-6-15(40)7-5-14)35(24(20)45)62-39-31(52)27(48)23(44)19(60-39)10-54-36-32(53)28(49)33(13(3)57-36)61-38-30(51)26(47)22(43)12(2)56-38/h4-9,11-13,19,21-23,25-33,36-44,46-53H,10H2,1-3H3
Inchi Key MFMPPIGSYYTBKG-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP -4.04
TPSA 367.04
HBD 13
HBA 23
Rotatable Bonds 10
Aromatic Rings 3
Heavy Atoms 62
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 23

 

Experiments
EID Source Semisynthetic? Confidence level References
10493 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