REL-CINMETHYLIN

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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 QMTNOLKHSWIQBE-KSZLIROESA-N
Smiles CC(C)[C@@]12CC[C@@](C)(O1)[C@H](C2)OCc3ccccc3C
InChI
InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H26O2
Molecular Weight 274.4
AlogP 3.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 18.46
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Phytotoxicity in Oryza sativa (rice) assessed as assessed as growth rate at 10 g/acre by Oryza sativa (rice) injury assay Oryza sativa 41.0 %
Phytotoxicity in Oryza sativa (rice) assessed as assessed as growth rate at 30 g/acre by Oryza sativa (rice) injury assay Oryza sativa 11.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth rate at 1 g/acre Echinochloa crus-galli 0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth rate at 3 g/acre Echinochloa crus-galli 0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth rate at 30 g/acre Echinochloa crus-galli 0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) Echinochloa crus-galli 0.1 ppm
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]malonate assessed as inhibition of [14C]-labeled 18C fatty acid production at 200 uM after 3 hr by liquid scintillation counting Cucumis sativus None
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as inhibition of [14C]-labeled 18C fatty acid production at 200 uM after 3 hr by liquid scintillation counting Hordeum vulgare None
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]malonate assessed as inhibition of [14C]-labeled 24C fatty acid production at 200 uM after 3 hr by liquid scintillation counting Cucumis sativus None
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as inhibition of [14C]-labeled 24C fatty acid production at 200 uM after 3 hr by liquid scintillation counting Hordeum vulgare None
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]malonate assessed as inhibition of [14C]-labeled 22C fatty acid production at 200 uM after 3 hr by liquid scintillation counting Cucumis sativus None
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as inhibition of [14C]-labeled 22C fatty acid production at 200 uM after 3 hr by liquid scintillation counting Hordeum vulgare None
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]malonate assessed as inhibition of [14C]-labeled 20C fatty acid production at 200 uM after 3 hr by liquid scintillation counting Cucumis sativus None
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as inhibition of [14C]-labeled 20C fatty acid production at 200 uM after 3 hr by liquid scintillation counting Hordeum vulgare None
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]malonate assessed as inhibition of [14C]-labeled 16C fatty acid production at 200 uM after 3 hr by liquid scintillation counting Cucumis sativus None
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]malonate assessed as inhibition of [14C]-labeled 16C fatty acid production at 200 uM after 3 hr by liquid scintillation counting Hordeum vulgare None
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) assessed as inhibition of [14C]malonate incoporation in total fatty acids at 200 uM measured after 3 hr by liquid scintillation counting Cucumis sativus None
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) assessed as inhibition of [14C]malonate incoporation in total fatty acids at 200 uM measured after 3 hr by liquid scintillation counting Hordeum vulgare None
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]acetate assessed as [14C]-labeled 24C fatty acid level at 200 uM after 3 hr by liquid scintillation counting (Rvb = 6.5 +/- 1%) Cucumis sativus 4.2 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]acetate assessed as [14C]-labeled 22C fatty acid level at 200 uM after 3 hr by liquid scintillation counting (Rvb = 17.9 +/- 2.5%) Cucumis sativus 13.4 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as [14C]-labeled 22C fatty acid level at 200 uM after 3 hr by liquid scintillation counting (Rvb = 5.5 +/- 0.2%) Hordeum vulgare 5.8 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]acetate assessed as [14C]-labeled 20C fatty acid level at 200 uM after 3 hr by liquid scintillation counting (Rvb = 5.1 +/- 0.7%) Cucumis sativus 4.8 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as [14C]-labeled 20C fatty acid level at 200 uM after 3 hr by liquid scintillation counting (Rvb = 4.7 +/- 1.6%) Hordeum vulgare 5.7 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]acetate assessed as [14C]-labeled 18C fatty acid level at 200 uM after 3 hr by liquid scintillation counting (Rvb = 41.2 +/- 1.1%) Cucumis sativus 48.6 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as [14C]-labeled 18C fatty acid level at 200 uM after 3 hr by liquid scintillation counting (Rvb = 60.3 +/- 1.3%) Hordeum vulgare 67.7 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) using [14C]acetate assessed as [14C]-labeled 16C fatty acid level at 200 uM after 3 hr by liquid scintillation counting (Rvb = 29.2 +/- 3.5%) Cucumis sativus 28.9 %
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) using [14C]acetate assessed as [14C]-labeled 16C fatty acid level at 200 uM after 3 hr by liquid scintillation counting (Rvb = 29.5 +/- 1.3%) Hordeum vulgare 20.9 %
Inhibition of fatty acid synthesis in Cucumis sativus (cucumber) assessed as inhibition of [14C]acetate incoporation in total fatty acids at 200 uM measured as total disintegration per g of fresh weight after 3 hr by liquid scintillation counting (Rvb = 6.4 +/- 1.2 dpm x 10'6 g'1 fresh wt) Cucumis sativus 8.4 10'6dpm
Inhibition of fatty acid synthesis in Hordeum vulgare (barley) assessed as inhibition of [14C]acetate incoporation in total fatty acids at 200 uM measured as total disintegration per g of fresh weight after 3 hr by liquid scintillation counting (Rvb = 5.7 +/- 0.5 dpm x 10'6 g'1 fresh wt) Hordeum vulgare 5.1 10'6dpm

Cross References

Resources Reference
ChEMBL CHEMBL2270873
PubChem 16004722
SureChEMBL SCHEMBL3252960
CONTENTS