General Characteristics
2D structure
NatID 1413
Common Name NatID_1413
Molecular Formula C28H38O8
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 502.257 g/mol
Other names 165689-27-0

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)[C@]43C)C1
Inchi InChI=1S/C28H38O8/c1-14-10-20(36-23(31)15(14)2)19-13-35-28(34)12-18-16(17-7-9-26(19,32)25(17,28)4)11-22(30)27(33)8-5-6-21(29)24(18,27)3/h5-6,16-20,22,30,32-34H,7-13H2,1-4H3/t16-,17-,18-,19+,20+,22+,24-,25-,26+,27-,28-/m0/s1
Inchi Key DOBNBKPRQVPEOA-JENKESNMSA-N
3D Structure

 

Calculated Properties
clogP 1.79
TPSA 133.52
HBD 4
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
10046 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