YADANZIOSIDE D

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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 TWCMVXMQHSVIOJ-VGYYKMHRSA-N
Smiles COC(=O)[C@]12OC[C@@]34[C@@H](C[C@H]5C(=C[C@H](O)[C@@H](O)[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)C)[C@@H]24
InChI
InChI=1S/C23H30O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10-18,25-28H,6-7H2,1-4H3/t10-,11-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H30O11
Molecular Weight 482.48
AlogP -1.77
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 169.05
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- 5660 - - 21.4-70.8

Cross References

Resources Reference
ChEMBL CHEMBL2228445
PubChem 76318697
CONTENTS