1-(4'-O-BETA-D-GLUCOPYRANOSYLOXY-2'-HYDROXYPHENYL)-3-(2-PYRIDYL)-PROPANE-1,3-DIONE

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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 XDBAGXXGFDKSAO-OUUBHVDSSA-N
Smiles OC[C@H]1O[C@@H](Oc2ccc(C(=O)CC(=O)c3ccccn3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C20H21NO9/c22-9-16-17(26)18(27)19(28)20(30-16)29-10-4-5-11(13(23)7-10)14(24)8-15(25)12-3-1-2-6-21-12/h1-7,16-20,22-23,26-28H,8-9H2/t16-,17-,18+,19-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21NO9
Molecular Weight 419.38
AlogP 0.02
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 166.64
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2283071
PubChem 71521854
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