SYRINGARESINOL-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 XPBIHYWXQUQBSV-XACLWUNASA-N
Smiles COc1cc(\C=C\C(=O)OC[C@H]2O[C@@H](Oc3c(OC)cc(cc3OC)[C@@H]4OC[C@@H]5[C@H]4CO[C@H]5c6cc(OC)c(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/C48H52O19/c1-56-32-15-24(7-11-30(32)49)9-13-39(51)62-23-38-47(66-40(52)14-10-25-8-12-31(50)33(16-25)57-2)42(54)43(55)48(65-38)67-46-36(60-5)19-27(20-37(46)61-6)45-29-22-63-44(28(29)21-64-45)26-17-34(58-3)41(53)35(18-26)59-4/h7-20,28-29,38,42-45,47-50,53-55H,21-23H2,1-6H3/b13-9+,14-10+/t28-,29-,38-,42-,43-,44+,45+,47-,48+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H52O19
Molecular Weight 932.92
AlogP 4.73
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 19.0
Polar Surface Area 246.04
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 67.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 56.1

Cross References

Resources Reference
ChEMBL CHEMBL2251620
CONTENTS