General Characteristics
2D structure
NatID 1140
Common Name NatID_1140
Molecular Formula C42H66O17
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 842.430 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)CC[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/C42H66O17/c1-19-37(59-39-36(50)34(48)32(46)28(58-39)18-54-38-35(49)33(47)31(45)27(16-43)57-38)26(52-4)15-30(55-19)56-22-7-10-40(2)21(14-22)5-6-25-24(40)8-11-41(3)23(9-12-42(25,41)51)20-13-29(44)53-17-20/h13,19,21-28,30-39,43,45-51H,5-12,14-18H2,1-4H3/t19-,21-,22+,23-,24+,25-,26+,27-,28-,30+,31-,32-,33+,34+,35-,36-,37-,38-,39+,40+,41-,42+/m1/s1
Inchi Key ITKDSJDYFJAVTJ-RKZJQAOUSA-N
3D Structure

 

Calculated Properties
clogP -0.21
TPSA 252.75
HBD 8
HBA 17
Rotatable Bonds 10
Aromatic Rings 0
Heavy Atoms 59
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 17

 

Experiments
EID Source Semisynthetic? Confidence level References
9329 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