(S)-2-((2S,3S)-4-(3-((R)-1-CARBOXY-2-(3,4-DIHYDROXYPHENYL)ETHOXY)-3-OXOPROP-1-ENYL)-2-(3,4-DIHYDROXYPHENYL)-7-HYDROXY-2,3-DIHYDROBENZOFURAN-3-CARBONYLOXY)-3-(3,4-DIHYDROXYPHENYL)PROPANOIC 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 SNKFFCBZYFGCQN-ZQDRKSDISA-N
Smiles OC(=O)[C@H](Cc1ccc(O)c(O)c1)OC(=O)[C@@H]2[C@H](Oc3c(O)ccc(\C=C\C(=O)O[C@H](Cc4ccc(O)c(O)c4)C(=O)O)c23)c5ccc(O)c(O)c5
InChI
InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28+,31+,32-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H30O16
Molecular Weight 718.61
AlogP 4.72
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 14.0
Polar Surface Area 278.03
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 52.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 2630.27 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 2630.27 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261308
CONTENTS