CYCLOATE

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UNII IMZ37NA07H
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 DFCAFRGABIXSDS-UHFFFAOYSA-N
Smiles CCSC(=O)N(CC)C1CCCCC1
InChI
InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H21NOS
Molecular Weight 215.36
AlogP 3.34
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 45.61
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Binding affinity to SafBP receptor in Zea mays (maize) seedlings by [3H]Saf(R-29148) binding assay Zea mays 630957344.48 nM
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C25:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.11 mg/kg dry weight) Secale cereale 0.1 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C25:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.08 mg/kg dry weight) Secale cereale 0.06 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C25:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.06 mg/kg dry weight) Secale cereale 0.23 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C23:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.33 mg/kg dry weight) Secale cereale 0.17 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C23:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.37 mg/kg dry weight) Secale cereale 0.3 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C23:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.18 mg/kg dry weight) Secale cereale 0.34 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C23:1 content at 46 uM by GC/EI-MS analysis (0.06 mg/kg dry weight) Secale cereale None
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C23:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.04 mg/kg dry weight) Secale cereale 0.03 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C23:1 content at 46 uM by GC/EI-MS analysis Secale cereale 0.07 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C21:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.78 mg/kg dry weight) Secale cereale 0.69 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C21:0 content at 46 uM by GC/EI-MS analysis (Rvb = 1.49 mg/kg dry weight) Secale cereale 0.48 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C21:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.96 mg/kg dry weight) Secale cereale 1.2 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C21:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.34 mg/kg dry weight) Secale cereale 0.43 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C21:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.12 mg/kg dry weight) Secale cereale 0.11 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C21:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.04 mg/kg dry weight) Secale cereale 0.33 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C19:0 content at 46 uM by GC/EI-MS analysis (Rvb = 1.77 mg/kg dry weight) Secale cereale 2.64 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C19:0 content at 46 uM by GC/EI-MS analysis (Rvb = 1.83 mg/kg dry weight) Secale cereale 0.7 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C19:0 content at 46 uM by GC/EI-MS analysis (Rvb = 1.06 mg/kg dry weight) Secale cereale 3.74 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C19:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.54 mg/kg dry weight) Secale cereale 1.08 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C19:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.24 mg/kg dry weight) Secale cereale 0.21 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C19:1 content at 46 uM by GC/EI-MS analysis (Rvb =0.09 mg/kg dry weight) Secale cereale 1.2 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C17:0 content at 46 uM by GC/EI-MS analysis (Rvb = 3.25 mg/kg dry weight) Secale cereale 5.74 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C17:0 content at 46 uM by GC/EI-MS analysis (Rvb = 1.35 mg/kg dry weight) Secale cereale 0.83 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C17:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.48 mg/kg dry weight) Secale cereale 5.52 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C17:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.51 mg/kg dry weight) Secale cereale 1.25 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C17:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.11 mg/kg dry weight) Secale cereale 0.11 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C17:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.05 mg/kg dry weight) Secale cereale 0.98 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C15:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.43 mg/kg dry weight) Secale cereale 1.01 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C15:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.60 mg/kg dry weight) Secale cereale 0.1 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C15:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.09 mg/kg dry weight) Secale cereale 0.72 mg kg-1
Change in alkylresorcinol content in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC at 46 uM by thin layer chromatography (Rvb = 8.13 +/-0.14 mg/kg dry weight) Secale cereale 13.11 mg kg-1
Change in alkylresorcinol content in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC at 46 uM by thin layer chromatography (Rvb = 6.22 +/-0.09 mg/kg dry weight) Secale cereale 2.94 mg kg-1
Change in alkylresorcinol content in dry shoots of etiolated Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC at 46 uM by thin layer chromatography (Rvb = 3.03 +/-0.02 mg/kg dry weight) Secale cereale 14.34 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C25:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.06 mg/kg dry weight) Secale cereale 0.09 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C25:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.11 mg/kg dry weight) Secale cereale 0.07 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C25:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.03 mg/kg dry weight) Secale cereale 0.2 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C23:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.59 mg/kg dry weight) Secale cereale 0.17 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C23:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.54 mg/kg dry weight) Secale cereale 0.13 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C23:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.08 mg/kg dry weight) Secale cereale 0.32 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C21:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.41 mg/kg dry weight) Secale cereale 0.55 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C21:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.23 mg/kg dry weight) Secale cereale 0.05 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C21:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.20 mg/kg dry weight) Secale cereale 1.34 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C21:1 content at 46 uM by GC/EI-MS analysis Secale cereale 0.19 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C21:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.09 mg/kg dry weight) Secale cereale 0.05 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C21:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.04 mg/kg dry weight) Secale cereale 0.38 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C19:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.99 mg/kg dry weight) Secale cereale 1.45 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C19:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.56 mg/kg dry weight) Secale cereale 0.87 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C19:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.48 mg/kg dry weight) Secale cereale 3.88 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C19:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.23 mg/kg dry weight) Secale cereale 0.37 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C19:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.20 mg/kg dry weight) Secale cereale 0.36 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C19:1 content at 46 uM by GC/EI-MS analysis (Rvb =0.17 mg/kg dry weight) Secale cereale 1.09 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C17:0 content at 46 uM by GC/EI-MS analysis (Rvb = 1.46 mg/kg dry weight) Secale cereale 2.75 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C17:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.93 mg/kg dry weight) Secale cereale 1.32 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C17:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.75 mg/kg dry weight) Secale cereale 5.42 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C17:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.17 mg/kg dry weight) Secale cereale 0.34 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C17:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.21 mg/kg dry weight) Secale cereale 0.13 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C17:1 content at 46 uM by GC/EI-MS analysis (Rvb = 0.08 mg/kg dry weight) Secale cereale 0.75 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC assessed as C15:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.24 mg/kg dry weight) Secale cereale 0.75 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC assessed as C15:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.24 mg/kg dry weight) Secale cereale 0.2 mg kg-1
Change in alkylresorcinol homologue composition in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC assessed as C15:0 content at 46 uM by GC/EI-MS analysis (Rvb = 0.11 mg/kg dry weight) Secale cereale 0.53 mg kg-1
Change in alkylresorcinol content in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 15 +/-2 degC at 46 uM by thin layer chromatography (Rvb = 4.15 +/-0.02 mg/kg dry weight) Secale cereale 6.67 mg kg-1
Change in alkylresorcinol content in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 22 +/-2 degC at 46 uM by thin layer chromatography (Rvb = 3.13 +/-0.07 mg/kg dry weight) Secale cereale 3.17 mg kg-1
Change in alkylresorcinol content in dry shoots of green Secale cereale (rye) seedlings grown from compound-treated seeds at 29 +/-2 degC at 46 uM by thin layer chromatography (Rvb = 1.94 +/-0.02 mg/kg dry weight) Secale cereale 13.96 mg kg-1
Toxicity against etiolated Secale cereale (rye) seedlings assessed as dry biomass of seedling grown at 15 +/-2 degC at 46 uM measured at 5 days after compound-treated seed germination (Rvb = 1.14 +/-0.01 g) Secale cereale 0.92 g
Toxicity against etiolated Secale cereale (rye) seedlings assessed as dry biomass of seedling grown at 22 +/-2 degC at 46 uM measured at 5 days after compound-treated seed germination (Rvb = 2.52 +/-0.05 g) Secale cereale 1.5 g
Toxicity against etiolated Secale cereale (rye) seedlings assessed as dry biomass of seedling grown at 29 +/-2 degC at 46 uM measured at 5 days after compound-treated seed germination (Rvb = 2.13 +/-0.03 g) Secale cereale 2.32 g
Toxicity against etiolated Secale cereale (rye) seedlings assessed as fresh biomass of seedling grown at 15 +/-2 degC at 46 uM measured at 5 days after compound-treated seed germination (Rvb = 7.63 +/-0.12 g) Secale cereale 4.41 g
Toxicity against etiolated Secale cereale (rye) seedlings assessed as fresh biomass of seedling grown at 22 +/-2 degC at 46 uM measured at 5 days after compound-treated seed germination (Rvb = 21.43 +/-0.35 g) Secale cereale 6.92 g
Toxicity against etiolated Secale cereale (rye) seedlings assessed as fresh biomass of seedling grown at 29 +/-2 degC at 46 uM measured at 5 days after compound-treated seed germination (Rvb = 16.03 +/-0.67 g) Secale cereale 21.0 g
Toxicity against green Secale cereale (rye) seedlings assessed as dry biomass of seedling grown at 15 +/-2 degC at 46 uM measured at 5 days after compound-treated seed germination (Rvb = 1.64 +/-0.03 g) Secale cereale 1.12 g
Toxicity against green Secale cereale (rye) seedlings assessed as dry biomass of seedling grown at 22 +/-2 degC at 46 uM measured at 5 days after compound-treated seed germination (Rvb = 3.28 +/-0.02 g) Secale cereale 2.03 g
Toxicity against green Secale cereale (rye) seedlings assessed as dry biomass of seedling grown at 29 +/-2 degC at 46 uM measured at 5 days after compound-treated seed germination (Rvb = 2.32 +/-0.05 g) Secale cereale 1.64 g
Toxicity against green Secale cereale (rye) seedlings assessed as fresh biomass of seedling grown at 15 +/-2 degC at 46 uM measured at 5 days after compound-treated seed germination (Rvb = 10.70 +/-0.28 g) Secale cereale 4.73 g
Toxicity against green Secale cereale (rye) seedlings assessed as fresh biomass of seedling grown at 22 +/-2 degC at 46 uM measured at 5 days after compound-treated seed germination (Rvb = 20.76 +/-0.81 g) Secale cereale 10.63 g
Toxicity against green Secale cereale (rye) seedlings assessed as fresh biomass of seedling grown at 29 +/-2 degC at 46 uM measured at 5 days after compound-treated seed germination (Rvb = 16.33 +/-0.24 g) Secale cereale 7.02 g

Cross References

Resources Reference
ChEMBL CHEMBL1889969
FDA SRS IMZ37NA07H
PubChem 14337
SureChEMBL SCHEMBL42572
ZINC ZINC02039867
CONTENTS