PENTAGALLOYL GLUCOSE

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII 3UI3K8W93I
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 QJYNZEYHSMRWBK-NIKIMHBISA-N
Smiles Oc1cc(cc(O)c1O)C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]2OC(=O)c6cc(O)c(O)c(O)c6
InChI
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H32O26
Molecular Weight 940.68
AlogP 4.07
Hydrogen Bond Acceptor 26.0
Hydrogen Bond Donor 15.0
Number of Rotational Bond 16.0
Polar Surface Area 444.18
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 67.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 390 - - -

Cross References

Resources Reference
ChEMBL CHEMBL382408
FDA SRS 3UI3K8W93I
PubChem 65238
SureChEMBL SCHEMBL640108
CONTENTS