YADANZIOSIDE L

/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 VQXORSYVERYBCU-VHHACQDSSA-N
Smiles COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\C=C(/C)\C(C)(C)O)[C@@H]24
InChI
InChI=1S/C34H46O17/c1-12(31(3,4)45)7-18(37)50-24-26-33-11-47-34(26,30(44)46-6)27(42)22(41)25(33)32(5)9-15(36)23(13(2)14(32)8-17(33)49-28(24)43)51-29-21(40)20(39)19(38)16(10-35)48-29/h7,14,16-17,19-22,24-27,29,35,38-42,45H,8-11H2,1-6H3/b12-7+/t14-,16+,17+,19+,20-,21+,22+,24+,25+,26+,27-,29-,32-,33+,34+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H46O17
Molecular Weight 726.72
AlogP -2.27
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 265.26
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 51.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- 4860 - - 20-73.8

Cross References

Resources Reference
ChEMBL CHEMBL2367702
PubChem 10032831
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