DI-O-CHLOROPROPIONYLETHYL CURCUMIN

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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 ZJWVTUKFWUMRFK-NXZHAISVSA-N
Smiles CCOc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(OC(=O)CCCl)c(OCC)c2)ccc1OC(=O)CCCl
InChI
InChI=1S/C29H30Cl2O8/c1-3-36-26-17-20(7-11-24(26)38-28(34)13-15-30)5-9-22(32)19-23(33)10-6-21-8-12-25(27(18-21)37-4-2)39-29(35)14-16-31/h5-12,17-18H,3-4,13-16,19H2,1-2H3/b9-5+,10-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H30Cl2O8
Molecular Weight 577.45
AlogP 5.83
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 18.0
Polar Surface Area 105.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 20000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 20000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260086
PubChem 76330069
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