(17S, 18S, 21S, 22R)-RETICULATION-1

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Molecule Category Free-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 BDGWQMLWIGDEKO-RMZJEPJKSA-N
Smiles CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@@H](O)CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O
InChI
InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33+,34-,35+,36+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H68O5
Molecular Weight 592.93
AlogP 11.71
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 28.0
Polar Surface Area 75.99
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
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Cross References

Resources Reference
ChEMBL CHEMBL2269125
PubChem 76319596
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