General Characteristics
2D structure
NatID 115
Common Name Oleandrigenin-3-O-[-β-D-glucopyranosyl-(1-6)-β-D-glucopyranosyl-(1-4) β-D-diginopyranoside].
Molecular Formula C44H68O19
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 900.435 g/mol
Other names

 

Representations
Smiles CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Inchi InChI=1S/C44H68O19/c1-19-39(63-41-38(53)36(51)34(49)29(62-41)18-57-40-37(52)35(50)33(48)28(16-45)61-40)26(55-5)14-31(58-19)60-23-8-10-42(3)22(13-23)6-7-25-24(42)9-11-43(4)32(21-12-30(47)56-17-21)27(59-20(2)46)15-44(25,43)54/h12,19,22-29,31-41,45,48-54H,6-11,13-18H2,1-5H3/t19-,22-,23+,24+,25-,26-,27+,28-,29-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41+,42+,43-,44+/m1/s1
Inchi Key PKZLCDIEFSFXDK-CFVWRREWSA-N
3D Structure

 

Calculated Properties
clogP -0.67
TPSA 279.05
HBD 8
HBA 19
Rotatable Bonds 11
Aromatic Rings 0
Heavy Atoms 63
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 19

 

Experiments
EID Source Semisynthetic? Confidence level References
9324 Mandevilla pentlandiana No Very High Cabrera, G. M., Deluca, M. E., Seldes, A. M., Gros, E. G., Oberti, J. C., Crockett, J., & Gross, M. L. (1993). Cardenolide glycosides from the roots of mandevilla pentlandiana. Phytochemistry, 32(5), 1253–1259. https://doi.org/10.1016/s0031-9422(00)95101-x

 

Bioassay ID NPASS ID Target Activity type Activity