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

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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 IKOMYZTZWSQHKE-PEUCKEPFSA-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]2OC(=O)\C=C\c7ccc(O)c(OC)c7)ccc1O
InChI
InChI=1S/C46H48O17/c1-54-34-17-24(5-11-30(34)47)7-15-39(50)58-23-38-45(63-40(51)16-8-25-6-12-31(48)35(18-25)55-2)41(52)42(53)46(62-38)61-33-14-10-27(20-37(33)57-4)44-29-22-59-43(28(29)21-60-44)26-9-13-32(49)36(19-26)56-3/h5-20,28-29,38,41-49,52-53H,21-23H2,1-4H3/b15-7+,16-8+/t28-,29-,38-,41-,42-,43+,44+,45-,46-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H48O17
Molecular Weight 872.86
AlogP 4.76
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 17.0
Polar Surface Area 227.58
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 63.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 50.3

Cross References

Resources Reference
ChEMBL CHEMBL2251618
PubChem 17755702
CONTENTS