ROTENONE

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Synonyms
Molecule Category Free-form
UNII 03L9OT429T
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 JUVIOZPCNVVQFO-HBGVWJBISA-N
Smiles COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C
InChI
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22O6
Molecular Weight 394.42
AlogP 3.93
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 63.22
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 0.17-25.7 - - -
Escherichia coli
- 12589.25 - - 70
Solanum tuberosum
- 5011.87 - - -

Cross References

Resources Reference
ChEMBL CHEMBL429023
FDA SRS 03L9OT429T
SureChEMBL SCHEMBL42253
ZINC ZINC03860715
CONTENTS