(1R,3S,4S)-3,5-BIS(3-(3,4-DIHYDROXYPHENYL)ACRYLOYLOXY)-1,4-DIHYDROXYCYCLOHEXANECARBOXYLIC ACID

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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 KRZBCHWVBQOTNZ-NZACTKQZSA-N
Smiles O[C@@H]1[C@H](C[C@](O)(CC1OC(=O)\C=C\c2ccc(O)c(O)c2)C(=O)O)OC(=O)\C=C\c3ccc(O)c(O)c3
InChI
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20?,23+,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24O12
Molecular Weight 516.45
AlogP 1.69
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 211.27
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 457.09 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 457.09 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261558
CONTENTS