General Characteristics
2D structure
NatID 1137
Common Name NatID_1137
Molecular Formula C25H36O6
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 432.251 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
Inchi InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1
Inchi Key IWCNCUVTGOMGKG-YOVVEKLRSA-N
3D Structure

 

Calculated Properties
clogP 3.15
TPSA 93.06
HBD 2
HBA 6
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9326 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