DIACETYLVILASININ

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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 WGBLBVXSYGYVPN-VQDQNZKNSA-N
Smiles CC(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2(C)CO[C@H]3[C@@H](O)[C@]4(C)[C@H](CC[C@@]5(C)[C@@H](CC=C45)c6cocc6)[C@]1(C)[C@H]23
InChI
InChI=1S/C30H40O7/c1-16(31)36-22-13-23(37-17(2)32)30(6)21-9-11-27(3)19(18-10-12-34-14-18)7-8-20(27)29(21,5)26(33)24-25(30)28(22,4)15-35-24/h8,10,12,14,19,21-26,33H,7,9,11,13,15H2,1-6H3/t19-,21-,22+,23-,24+,25-,26+,27-,28+,29-,30-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H40O7
Molecular Weight 512.63
AlogP 2.73
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 95.2
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 37.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 14.6-17.2

Cross References

Resources Reference
ChEMBL CHEMBL2229171
PubChem 52952013
CONTENTS