SODIUM 3-HYDROXY-6-HYDROXIMINOCHOLESTANE 3-SULFATE

/static/temp/default.svg Search structure
Molecule Category Salt-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XONYLNMKBMQLEH-OKIQHKNLSA-M
Smiles [Na+].CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C\C(=N\O)\C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)[O-]
InChI
InChI=1S/C27H47NO5S.Na/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(28-29)24-15-19(33-34(30,31)32)11-13-27(24,5)23(20)12-14-26(21,22)4;/h17-24,29H,6-16H2,1-5H3,(H,30,31,32);/q;+1/p-1/b28-25-;/t18-,19+,20+,21-,22+,23+,24?,26-,27-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H46NNaO5S
Molecular Weight 519.71
AlogP 6.27
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 104.57
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6500-12900 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2281920
PubChem 76327112
CONTENTS