General Characteristics
2D structure
NatID 1141
Common Name NatID_1141
Molecular Formula C56H90O23
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 1130.587 g/mol
Other names

 

Representations
Smiles CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1
Inchi InChI=1S/C56H90O23/c1-25-49(34(66-6)19-40(71-25)74-30-11-14-54(4)29(18-30)9-10-33-32(54)12-15-55(5)31(13-16-56(33,55)65)28-17-39(58)69-23-28)77-41-20-35(67-7)50(26(2)72-41)78-42-21-36(68-8)51(27(3)73-42)79-53-48(64)46(62)44(60)38(76-53)24-70-52-47(63)45(61)43(59)37(22-57)75-52/h17,25-27,29-38,40-53,57,59-65H,9-16,18-24H2,1-8H3/t25-,26-,27-,29-,30+,31-,32+,33-,34+,35+,36-,37-,38-,40+,41+,42+,43-,44-,45+,46+,47-,48-,49-,50-,51+,52-,53+,54+,55-,56+/m1/s1
Inchi Key AHDGXUKUESFGPM-CIKPZHLJSA-N
3D Structure

 

Calculated Properties
clogP 0.86
TPSA 308.13
HBD 8
HBA 23
Rotatable Bonds 16
Aromatic Rings 0
Heavy Atoms 79
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 23

 

Experiments
EID Source Semisynthetic? Confidence level References
9330 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