(2R,3S)-2-(4-(3-((R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-OXOPROP-1-ENYL)-2-HYDROXYPHENOXY)-3-(3,4-DIHYDROXYPHENYL)-3-HYDROXYPROPANOIC ACID

/static/temp/default.svg Search structure
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 AZOCLKLJIKZOLF-MUMKFUQRSA-N
Smiles O[C@H]([C@@H](Oc1ccc(\C=C\C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)cc1O)C(=O)O)c3ccc(O)c(O)c3
InChI
InChI=1S/C27H24O13/c28-16-5-1-14(10-18(16)30)11-22(26(35)36)39-23(33)8-3-13-2-7-21(20(32)9-13)40-25(27(37)38)24(34)15-4-6-17(29)19(31)12-15/h1-10,12,22,24-25,28-32,34H,11H2,(H,35,36)(H,37,38)/b8-3+/t22-,24+,25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H24O13
Molecular Weight 556.47
AlogP 3.14
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 12.0
Polar Surface Area 231.5
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 40.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 2818.38 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 2818.38 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261309
PubChem 76308454
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