MUNRONOID L

/static/temp/default.svg Search structure
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 SYCZDZIBDLEPHB-KKXJEFAESA-N
Smiles CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)[C@H](CC(=O)OC(C)(C)[C@@H]3C[C@@H](OC(=O)C)[C@@]2(C)C4=CC[C@@H](c5cocc5)[C@]14C)OC(=O)C
InChI
InChI=1S/C32H42O9/c1-17(33)38-25-14-24-31(7,22-10-9-21(30(22,25)6)20-11-12-37-16-20)26(39-18(2)34)13-23-29(4,5)41-28(36)15-27(32(23,24)8)40-19(3)35/h10-12,16,21,23-27H,9,13-15H2,1-8H3/t21-,23-,24-,25-,26+,27-,30-,31-,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H42O9
Molecular Weight 570.67
AlogP 3.24
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 118.34
Heavy Atoms 41.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 4.4-54.4

Cross References

Resources Reference
ChEMBL CHEMBL2229166
PubChem 76307898
CONTENTS