2-ETHYL-4,5,14,15-TETRAOXATETRACYCLO[6.4.1.1^{2,7}.1^{3,6}]PENTADECAN-13-ONE

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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 TYAAQAOBPUCEQR-UHFFFAOYSA-N
Smiles CCC12OC(C3OOC1O3)C4CCCCC2C4=O
InChI
InChI=1S/C13H18O5/c1-2-13-8-6-4-3-5-7(9(8)14)10(16-13)11-15-12(13)18-17-11/h7-8,10-12H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O5
Molecular Weight 254.28
AlogP 1.69
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 53.99
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Phytotoxic activity against Urochloa decumbens assessed as root growth inhibition at 5.0 x 10'-4 mol/l measured 21 days after seed sowing under greenhouse trials (Rvb = 0.0%) Urochloa decumbens 77.9 %
Phytotoxic activity against Urochloa decumbens assessed as weight of root at 5.0 x 10'-4 mol/l measured 21 days after seed sowing under greenhouse trials (Rvb = 21.2 mg) Urochloa decumbens 4.6 mg
Phytotoxic activity against Urochloa decumbens assessed as aerial part growth inhibition at 5.0 x 10'-4 mol/l measured 21 days after seed sowing under greenhouse trials (Rvb = 0.0%) Urochloa decumbens 74.4 %
Phytotoxic activity against Urochloa decumbens assessed as weight of aerial parts at 5.0 x 10'-4 mol/l measured 21 days after seed sowing under greenhouse trials (Rvb = 22.0 mg) Urochloa decumbens 5.7 mg
Phytotoxic activity against Ipomoea grandifolia assessed as root growth inhibition at 5.0 x 10'-4 mol/l measured 21 days after seed sowing under greenhouse trials (Rvb = 0.0%) Ipomoea grandifolia 43.0 %
Phytotoxic activity against Ipomoea grandifolia assessed as weight of root at 5.0 x 10'-4 mol/l measured 21 days after seed sowing under greenhouse trials (Rvb = 18.4 mg) Ipomoea grandifolia 9.1 mg
Phytotoxic activity against Ipomoea grandifolia assessed as aerial part growth inhibition at 5.0 x 10'-4 mol/l measured 21 days after seed sowing under greenhouse trials (Rvb = 0.0%) Ipomoea grandifolia 47.7 %
Phytotoxic activity against Ipomoea grandifolia assessed as weight of aerial parts at 5.0 x 10'-4 mol/l measured 21 days after seed sowing under greenhouse trials (Rvb = 17.8 mg) Ipomoea grandifolia 9.4 mg
Phytotoxic activity against Cucumis sativus (cucumber) assessed as root growth inhibition at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 0.0%) Cucumis sativus 75.2 %
Phytotoxic activity against Cucumis sativus (cucumber) assessed as weight of roots at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 31.0 mg) Cucumis sativus 7.7 mg
Phytotoxic activity against Cucumis sativus (cucumber) assessed as aerial part growth inhibition at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 0.0%) Cucumis sativus 48.0 %
Phytotoxic activity against Cucumis sativus (cucumber) assessed as weight of aerial parts at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 47.0 mg) Cucumis sativus 24.4 mg
Phytotoxic activity against Sorghum bicolor assessed as weight of roots at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 14.0 mg) Sorghum bicolor 10.2 mg
Phytotoxic activity against Sorghum bicolor assessed as root growth inhibition at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 0.0%) Sorghum bicolor 27.1 %
Phytotoxic activity against Sorghum bicolor assessed as aerial part growth inhibition at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 0.0%) Sorghum bicolor 45.4 %
Phytotoxic activity against Sorghum bicolor assessed as weight of aerial parts at 5.0 x 10'-4 mol/l measured 15 days after seed sowing under greenhouse trials (Rvb = 19.0 mg) Sorghum bicolor 10.3 mg
Phytotoxic activity against Cucumis sativus (cucumber) seedlings assessed as germination at 5x10'-4 mol/l at 28 +/-1 degC after 48 hr by acid-washed sand based radicle elongation assay (Rvb = 100%) Cucumis sativus 96.0 %
Phytotoxic activity against Cucumis sativus (cucumber) seedlings assessed as inhibition of radicle growth at 5x10'-4 mol/l at 28 +/-1 degC after 48 hr by acid-washed sand based radicle elongation assay (Rvb = 0.0%) Cucumis sativus 57.2 %
Phytotoxic activity against Cucumis sativus (cucumber) seedlings assessed as radicle length at 5x10'-4 mol/l at 28 +/-1 degC after 48 hr by acid-washed sand based radicle elongation assay (Rvb = 4.8 cm) Cucumis sativus 2.1 cm
Phytotoxic activity against Sorghum bicolor seedlings assessed as germination at 5x10'-4 mol/l at 28 +/-1 degC after 48 hr by acid-washed sand based radicle elongation assay (Rvb = 100%) Sorghum bicolor 100.0 %
Phytotoxic activity against Sorghum bicolor seedlings assessed as inhibition of radicle growth at 5x10'-4 mol/l at 28 +/-1 degC after 48 hr by acid-washed sand based radicle elongation assay (Rvb = 0.0%) Sorghum bicolor 52.5 %
Phytotoxic activity against Sorghum bicolor seedlings assessed as radicle length at 5x10'-4 mol/l at 28 +/-1 degC after 48 hr by acid-washed sand based radicle elongation assay (Rvb = 5.1 cm) Sorghum bicolor 2.4 cm

Cross References

Resources Reference
ChEMBL CHEMBL2251711
CONTENTS