General Characteristics
2D structure
NatID 1623
Common Name NatID_1623
Molecular Formula C28H36O6
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 468.251 g/mol
Other names 1652601-54-1

 

Representations
Smiles CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2C(=O)C[C@H]3[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1
Inchi InChI=1S/C28H36O6/c1-14-10-21(33-25(32)17(14)13-29)15(2)24-20(30)12-19-16-11-23-28(34-23)8-5-6-22(31)27(28,4)18(16)7-9-26(19,24)3/h5-6,15-16,18-19,21,23-24,29H,7-13H2,1-4H3/t15-,16-,18+,19+,21-,23-,24+,26+,27+,28-/m1/s1
Inchi Key SCCJPBJHQJVSNO-UMZVYJNHSA-N
3D Structure

 

Calculated Properties
clogP 3.56
TPSA 93.20
HBD 1
HBA 6
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10321 Nicandra john-tyleriana No Low Gutiérrez Nicolás, F., Reyes, G., Audisio, M. C., Uriburu, M. L., Leiva González, S., Barboza, G. E., & Nicotra, V. E. (2015). Withanolides with Antibacterial Activity from Nicandra john-tyleriana. Journal of Natural Products, 78(2), 250–257. https://doi.org/10.1021/np500824f

 

Bioassay ID NPASS ID Target Activity type Activity