(10S)-COROSSOLINE

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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 GBNCDYGXXWZSAO-KTJZJERCSA-N
Smiles CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CCCC[C@@H](O)CCCCCCCC2=C[C@H](C)OC2=O
InChI
InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-14-17-23-31(37)33-25-26-34(41-33)32(38)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H64O6
Molecular Weight 580.88
AlogP 9.56
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 26.0
Polar Surface Area 96.22
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 41.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 2 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2269127
PubChem 10875570
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