General Characteristics
2D structure
NatID 1143
Common Name NatID_1143
Molecular Formula C44H68O18
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 884.441 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](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Inchi InChI=1S/C44H68O18/c1-19-33(47)35(49)37(51)40(58-19)56-18-29-34(48)36(50)38(52)41(61-29)62-39-20(2)57-31(15-27(39)54-6)60-24-9-11-42(4)23(14-24)7-8-26-25(42)10-12-43(5)32(22-13-30(46)55-17-22)28(59-21(3)45)16-44(26,43)53/h13,19-20,23-29,31-41,47-53H,7-12,14-18H2,1-6H3/t19-,20+,23+,24-,25-,26+,27-,28-,29+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-/m0/s1
Inchi Key BSEPONCMQWKOIX-ISDWKWMASA-N
3D Structure

 

Calculated Properties
clogP 0.36
TPSA 258.82
HBD 7
HBA 18
Rotatable Bonds 10
Aromatic Rings 0
Heavy Atoms 62
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 18

 

Experiments
EID Source Semisynthetic? Confidence level References
9332 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