MUNRONOID O

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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 CIAQJXVCRASXDX-JZGLTLKLSA-N
Smiles COC(=O)C[C@H]1C(C)(C)OC(=O)C=C[C@]1(C)[C@H]2[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]3(C)[C@@H](C[C@H]4O[C@@]34C2=C)C5=CC(=O)OC5
InChI
InChI=1S/C31H38O11/c1-15-25(29(6)10-9-22(34)42-28(4,5)20(29)13-23(35)37-8)26(39-16(2)32)27(40-17(3)33)30(7)19(12-21-31(15,30)41-21)18-11-24(36)38-14-18/h9-11,19-21,25-27H,1,12-14H2,2-8H3/t19-,20-,21+,25+,26+,27-,29-,30+,31+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H38O11
Molecular Weight 586.63
AlogP 1.9
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 9.0
Polar Surface Area 144.03
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 11.2-64.2

Cross References

Resources Reference
ChEMBL CHEMBL2229169
PubChem 76311479
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