KUWANON C

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Synonyms
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 UWQYBLOHTQWSQD-UHFFFAOYSA-N
Smiles CC(=CCC1=C(Oc2c(CC=C(C)C)c(O)cc(O)c2C1=O)c3ccc(O)cc3O)C
InChI
InChI=1S/C25H26O6/c1-13(2)5-8-17-20(28)12-21(29)22-23(30)18(9-6-14(3)4)24(31-25(17)22)16-10-7-15(26)11-19(16)27/h5-7,10-12,26-29H,8-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26O6
Molecular Weight 422.47
AlogP 5.84
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 107.22
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 1700 - 3100 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1700 - 3100 -

Cross References

Resources Reference
ChEMBL CHEMBL518543
PubChem 5481958
SureChEMBL SCHEMBL3680736
CONTENTS