KAEMPFERIDE

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Synonyms
Molecule Category Free-form
UNII 508XL61MPD
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 SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
InChI
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12O6
Molecular Weight 300.26
AlogP 2.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 96.22
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- - - - 64.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Avian myeloblastosis virus
- - - - 64.6

Cross References

Resources Reference
ChEMBL CHEMBL40919
FDA SRS 508XL61MPD
PubChem 5281666
SureChEMBL SCHEMBL426774
ZINC ZINC06411540
CONTENTS