General Characteristics
2D structure
NatID 1462
Common Name NatID_1462
Molecular Formula C28H37ClO7
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 520.223 g/mol
Other names 293735-14-5

 

Representations
Smiles CC1=C(C)[C@]2(OC1=O)[C@H](O)[C@@H](C)[C@]1(O)CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(Cl)CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@@]31C
Inchi InChI=1S/C28H37ClO7/c1-13-14(2)28(36-22(13)33)21(32)15(3)26(34)10-8-17-16-11-20(31)25(29)9-6-7-19(30)23(25,4)18(16)12-27(28,35)24(17,26)5/h6-7,15-18,20-21,31-32,34-35H,8-12H2,1-5H3/t15-,16+,17+,18+,20-,21-,23+,24+,25+,26-,27-,28+/m1/s1
Inchi Key PLGCEFWZUFZCIA-ZWSLVCJESA-N
3D Structure

 

Calculated Properties
clogP 2.42
TPSA 124.29
HBD 4
HBA 7
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 36
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10098 Jaborosa odonelliana No Low Cirigliano, A. M., Veleiro, A. S., Oberti, J. C., & Burton, G. (2002). Spiranoid Withanolides from Jaborosa odonelliana. Journal of Natural Products, 65(7), 1049–1051. https://doi.org/10.1021/np0200109

 

Bioassay ID NPASS ID Target Activity type Activity