(2R)-3-(3,4-DIHYDROXYPHENYL)-2-(3-(3-HYDROXY-4-(2,3,4,5,6-PENTAHYDROXY-1-OXOHEXAN-3-YLOXY)PHENYL)ACRYLOYLOXY)PROPANOIC 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 PXMXEJVPQHZLQW-ORXJEPPGSA-N
Smiles OCC(O)C(O)C(O)(Oc1ccc(\C=C\C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)cc1O)C(O)C=O
InChI
InChI=1S/C24H26O14/c25-10-17(30)22(33)24(36,20(31)11-26)38-18-5-2-12(7-16(18)29)3-6-21(32)37-19(23(34)35)9-13-1-4-14(27)15(28)8-13/h1-8,11,17,19-20,22,25,27-31,33,36H,9-10H2,(H,34,35)/b6-3+/t17?,19-,20?,22?,24?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26O14
Molecular Weight 538.45
AlogP 0.11
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 14.0
Polar Surface Area 251.73
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 3162.28 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 3162.28 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261310
PubChem 76322991
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