REL-ZANTHODIOLINE

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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 GQGXEILPTLCMFO-OCCSQVGLSA-N
Smiles COc1cccc2C3=C([C@@H](O)[C@H](O)C(C)(C)O3)C(=O)N(C)c12
InChI
InChI=1S/C16H19NO5/c1-16(2)14(19)12(18)10-13(22-16)8-6-5-7-9(21-4)11(8)17(3)15(10)20/h5-7,12,14,18-19H,1-4H3/t12-,14+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19NO5
Molecular Weight 305.33
AlogP 0.4
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 79.23
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 34.4
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 34.4

Cross References

Resources Reference
ChEMBL CHEMBL2236572
PubChem 5315424
CONTENTS