General Characteristics
2D structure
NatID 1163
Common Name NatID_1163
Molecular Formula C29H40O8
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 516.272 g/mol
Other names

 

Representations
Smiles CO[C@H]1CC(=O)[C@]2(C)C3C[C@]4(O)OCC(C5CC(C)=C(C)C(=O)O5)[C@]5(O)CCC(C3C[C@H]3O[C@]32C1)[C@]45C
Inchi InChI=1S/C29H40O8/c1-14-8-21(36-24(31)15(14)2)20-13-35-29(33)12-19-17(18-6-7-27(20,32)26(18,29)4)10-23-28(37-23)11-16(34-5)9-22(30)25(19,28)3/h16-21,23,32-33H,6-13H2,1-5H3/t16-,17?,18?,19?,20?,21?,23+,25-,26-,27+,28+,29-/m0/s1
Inchi Key YURFTRYPZTYVRM-ZBZSUHRRSA-N
3D Structure

 

Calculated Properties
clogP 2.68
TPSA 114.82
HBD 2
HBA 8
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 37
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9379 Jaborosa rotacea No Unknown García, M. E., Barboza, G. E., Oberti, J. C., Ríos-Luci, C., Padrón, J. M., Nicotra, V. E., Estévez-Braun, A., & Ravelo, A. G. (2012). Antiproliferative activity of withanolide derivatives from Jaborosa cabrerae and Jaborosa reflexa. Chemotaxonomic considerations. Phytochemistry, 76, 150–157. https://doi.org/10.1016/j.phytochem.2011.12.018

 

Bioassay ID NPASS ID Target Activity type Activity