COCHLIOQUINOL II

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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 OXHDJMBSISIFAC-HECYZJHRSA-N
Smiles CC[C@H](C)[C@@H](O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@H](CC[C@]4(C)[C@H]3[C@@H]2O)C(C)(C)O)[C@]1(O)CC(=O)C
InChI
InChI=1S/C31H48O8/c1-9-16(2)24(34)18(4)19-14-20(33)23-25(35)26-29(7)12-10-21(28(5,6)36)38-22(29)11-13-30(26,8)39-27(23)31(19,37)15-17(3)32/h14,16,18,21-22,24-26,34-37H,9-13,15H2,1-8H3/t16-,18-,21+,22+,24+,25+,26+,29-,30+,31-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H48O8
Molecular Weight 548.71
AlogP 2.13
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 133.52
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 39.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 281838.29 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2288176
PubChem 76327418
CONTENTS