YADANZIOLIDE A

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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 QXKKRGMRXXMDDP-MEBQBWJOSA-N
Smiles CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]3OC(=O)[C@H](O)[C@@]4(O)[C@@]5(CO)OC[C@]34[C@@H]2[C@@H](O)[C@@H]5O
InChI
InChI=1S/C20H26O10/c1-7-3-9(22)13(24)17(2)8(7)4-10-18-6-29-19(5-21,14(25)11(23)12(17)18)20(18,28)15(26)16(27)30-10/h3,8,10-15,21,23-26,28H,4-6H2,1-2H3/t8-,10+,11+,12+,13+,14-,15-,17-,18+,19-,20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26O10
Molecular Weight 426.41
AlogP -2.94
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 1.0
Polar Surface Area 173.98
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- 5500 - - 22.4-75

Cross References

Resources Reference
ChEMBL CHEMBL478566
PubChem 44584514
CONTENTS