YADANZIOSIDE G

/static/temp/default.svg Search structure
Synonyms
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 YNYBTCKMNHXXGZ-FIHJRPEFSA-N
Smiles COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5[C@H](C)C(=O)C(=C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)OC(=O)[C@H](OC(=O)\C=C(/C)\C(C)(C)OC(=O)C)[C@@H]24
InChI
InChI=1S/C36H48O18/c1-13(33(4,5)54-15(3)38)8-20(39)53-26-28-35-12-49-36(28,32(47)48-7)29(45)25(44)27(35)34(6)10-17(21(40)14(2)16(34)9-19(35)52-30(26)46)50-31-24(43)23(42)22(41)18(11-37)51-31/h8,10,14,16,18-19,22-29,31,37,41-45H,9,11-12H2,1-7H3/b13-8+/t14-,16-,18+,19+,22+,23-,24+,25+,26+,27+,28+,29-,31+,34-,35+,36+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H48O18
Molecular Weight 768.76
AlogP -1.87
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 11.0
Polar Surface Area 271.33
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 54.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 33.7

Cross References

Resources Reference
ChEMBL CHEMBL2368538
PubChem 73354401
CONTENTS