General Characteristics
2D structure
NatID 1559
Common Name NatID_1559
Molecular Formula C27H30O15
Chemical Class Flavonoids > Flavonoid glycosides
Molecular Weight 594.158 g/mol
Other names 17650-84-9

 

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
Inchi InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
Inchi Key RTATXGUCZHCSNG-QHWHWDPRSA-N
3D Structure

 

Calculated Properties
clogP -1.39
TPSA 249.20
HBD 9
HBA 15
Rotatable Bonds 6
Aromatic Rings 3
Heavy Atoms 42
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 15

 

Experiments
EID Source Semisynthetic? Confidence level References
10240 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