PINORESINOL-4'-O-[6'-O-(E)-FERULOYL]-BETA-D-GLUCOPYRANOSIDE

/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 YJJBMEAGCOFGGM-QIWKOVHQSA-N
Smiles COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3ccc(cc3OC)[C@@H]4OC[C@@H]5[C@H]4CO[C@H]5c6ccc(O)c(OC)c6)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
InChI
InChI=1S/C36H40O14/c1-43-26-12-18(4-8-23(26)37)5-11-30(39)46-17-29-31(40)32(41)33(42)36(50-29)49-25-10-7-20(14-28(25)45-3)35-22-16-47-34(21(22)15-48-35)19-6-9-24(38)27(13-19)44-2/h4-14,21-22,29,31-38,40-42H,15-17H2,1-3H3/b11-5+/t21-,22-,29-,31-,32+,33-,34+,35+,36-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H40O14
Molecular Weight 696.69
AlogP 2.51
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 192.06
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 50.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 34.3

Cross References

Resources Reference
ChEMBL CHEMBL2251617
PubChem 17755816
CONTENTS