SODIUM 3-HYDROXY-6-HYDROXIMINOSTIGMASTANE 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 DMPVVVAQOAGKKR-QYCPPUERSA-M
Smiles [Na+].CC[C@H](\C=C\[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-])C(C)C
InChI
InChI=1S/C29H49NO5S.Na/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(30-31)26-16-21(35-36(32,33)34)12-14-29(26,6)25(22)13-15-28(23,24)5;/h8-9,18-26,31H,7,10-17H2,1-6H3,(H,32,33,34);/q;+1/p-1/b9-8+,30-27-;/t19-,20-,21+,22+,23-,24+,25+,26?,28-,29-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H48NNaO5S
Molecular Weight 545.75
AlogP 6.53
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 36.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 14300-27700 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2281921
PubChem 76316180
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