General Characteristics
2D structure
NatID 1626
Common Name NatID_1626
Molecular Formula C28H38O6
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 470.267 g/mol
Other names 1652601-58-5

 

Representations
Smiles CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2C(=O)C[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1
Inchi InChI=1S/C28H38O6/c1-14-11-21(34-25(32)15(14)2)16(3)24-20(29)13-19-17-12-23(31)28(33)9-6-7-22(30)27(28,5)18(17)8-10-26(19,24)4/h6-7,16-19,21,23-24,31,33H,8-13H2,1-5H3/t16-,17-,18+,19+,21-,23-,24+,26+,27+,28+/m1/s1
Inchi Key DAGAJEBELUBLSP-TVSYSAOQSA-N
3D Structure

 

Calculated Properties
clogP 3.54
TPSA 100.90
HBD 2
HBA 6
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10324 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