General Characteristics
2D structure
NatID 1631
Common Name NatID_1631
Molecular Formula C28H39ClO6
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 506.244 g/mol
Other names 1659319-91-1

 

Representations
Smiles C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@@H]1C[C@@H](O)[C@@H]2[C@@H]1C[C@@]2(C)C(=O)O[C@@H]1C[C@]2(C)O
Inchi InChI=1S/C28H39ClO6/c1-24-9-7-16-14(10-21(32)28(29)8-5-6-20(31)27(16,28)4)17(24)11-18(30)22(24)15-12-25(2)23(33)35-19(15)13-26(25,3)34/h5-6,14-19,21-22,30,32,34H,7-13H2,1-4H3/t14-,15-,16+,17+,18-,19-,21-,22+,24+,25+,26+,27+,28+/m1/s1
Inchi Key XXSDGNCCUQNTEN-QWIBQPKJSA-N
3D Structure

 

Calculated Properties
clogP 3.39
TPSA 104.06
HBD 3
HBA 6
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 35
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10329 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