General Characteristics
2D structure
NatID 1563
Common Name NatID_1563
Molecular Formula C33H40O19
Chemical Class Flavonoids > Flavonoid glycosides
Molecular Weight 740.216 g/mol
Other names 57526-56-4

 

Representations
Smiles C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
Inchi InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
Inchi Key PEFASEPMJYRQBW-DQNJWZGDSA-N
3D Structure

 

Calculated Properties
clogP -2.89
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
10245 Bauhinia forficata subsp. pruinosa No Low Iribarren, A. M., & Pomilio, A. B. (1983). Components of Bauhinia candicans. Journal of Natural Products, 46(5), 752–753. https://doi.org/10.1021/np50029a028

 

Bioassay ID NPASS ID Target Activity type Activity