MUNRONOID N

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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 ARVSMUSRXNCDPF-WIARBTHKSA-N
Smiles CO[C@H]1C[C@@H]2[C@@]3(C)[C@H](C[C@@H](OC(=O)C)[C@@]4(C)CO[C@@H]([C@@H](O)[C@@]2(C)C5=C[C@@H](O)[C@@H](c6cocc6)[C@]15C)[C@H]34)OC(=O)\C(=C\C)\C
InChI
InChI=1S/C34H46O9/c1-9-17(2)30(38)43-25-14-23(42-18(3)35)31(4)16-41-27-28(31)34(25,7)22-13-24(39-8)33(6)21(32(22,5)29(27)37)12-20(36)26(33)19-10-11-40-15-19/h9-12,15,20,22-29,36-37H,13-14,16H2,1-8H3/b17-9+/t20-,22+,23-,24+,25+,26-,27-,28+,29-,31-,32+,33+,34+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H46O9
Molecular Weight 598.72
AlogP 2.55
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 124.66
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 43.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 8.3-52

Cross References

Resources Reference
ChEMBL CHEMBL2229168
PubChem 76325973
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