General Characteristics
2D structure
NatID 1142
Common Name NatID_1142
Molecular Formula C42H66O16
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 826.435 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)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](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Inchi InChI=1S/C42H66O16/c1-19-31(44)33(46)35(48)38(55-19)53-18-28-32(45)34(47)36(49)39(57-28)58-37-20(2)54-30(16-27(37)51-5)56-23-8-11-40(3)22(15-23)6-7-26-25(40)9-12-41(4)24(10-13-42(26,41)50)21-14-29(43)52-17-21/h14,19-20,22-28,30-39,44-50H,6-13,15-18H2,1-5H3/t19-,20+,22+,23-,24+,25-,26+,27-,28+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40-,41+,42-/m0/s1
Inchi Key CKQGRJBJJDMVFY-XJCNRFKXSA-N
3D Structure

 

Calculated Properties
clogP 0.82
TPSA 232.52
HBD 7
HBA 16
Rotatable Bonds 9
Aromatic Rings 0
Heavy Atoms 58
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 16

 

Experiments
EID Source Semisynthetic? Confidence level References
9331 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