General Characteristics
2D structure
NatID 1414
Common Name NatID_1414
Molecular Formula C28H36O8
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 500.241 g/mol
Other names 165689-28-1

 

Representations
Smiles C[C@@H]1[C@@H]([C@@H]2OC(=O)[C@]3(C)O[C@]23C)O[C@@]2(O)C[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]3CC[C@]1(O)[C@]32C
Inchi InChI=1S/C28H36O8/c1-13-19(20-24(4)25(5,36-24)21(30)33-20)35-28(32)12-16-14(15-8-10-26(13,31)23(15,28)3)11-18-27(34-18)9-6-7-17(29)22(16,27)2/h6-7,13-16,18-20,31-32H,8-12H2,1-5H3/t13-,14+,15+,16+,18-,19+,20+,22+,23+,24-,25+,26-,27-,28+/m1/s1
Inchi Key VAHBVVRUQHDROQ-SVJOOYMLSA-N
3D Structure

 

Calculated Properties
clogP 2.04
TPSA 118.12
HBD 2
HBA 8
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 36
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10047 Jaborosa sativa No Low Bonetto, G. M., Gil, R. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (1995). Novel Withanolides from Jaborosa sativa. Journal of Natural Products, 58(5), 705–711. https://doi.org/10.1021/np50119a008

 

Bioassay ID NPASS ID Target Activity type Activity