MUNRONOID K

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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 TYLAQGXMVZCGEG-DCJBVYISSA-N
Smiles CCC(C)C(O)C(=O)O[C@H]1C[C@@H]2[C@@]3(C)[C@H](CC(=O)OC(C)(C)[C@@H]3C[C@@H](OC(=O)C)[C@@]2(C)C4=CC[C@@H](c5cocc5)[C@]14C)OC(=O)C
InChI
InChI=1S/C36H50O10/c1-10-19(2)31(40)32(41)45-27-16-26-35(8,24-12-11-23(34(24,27)7)22-13-14-42-18-22)28(43-20(3)37)15-25-33(5,6)46-30(39)17-29(36(25,26)9)44-21(4)38/h12-14,18-19,23,25-29,31,40H,10-11,15-17H2,1-9H3/t19?,23-,25-,26-,27-,28+,29-,31?,34-,35-,36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H50O10
Molecular Weight 642.78
AlogP 4.35
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 138.57
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 46.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 6.5-67.2

Cross References

Resources Reference
ChEMBL CHEMBL2229165
PubChem 76333215
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