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

/static/temp/default.svg Search structure
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 YXYZOIHCWUVAIK-UHFFFAOYSA-N
Smiles CC12OC(C)(C3OOC1O3)C4CCCCC2C4=O
InChI
InChI=1S/C13H18O5/c1-12-7-5-3-4-6-8(9(7)14)13(2,18-12)11-15-10(12)16-17-11/h7-8,10-11H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O5
Molecular Weight 254.28
AlogP 1.37
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
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 83.0 %
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 3.6 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 79.7 %
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 4.4 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 64.6 %
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 5.7 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 65.4 %
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 6.2 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 79.7 %
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 6.3 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 43.8 %
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 26.4 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 11.5 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 18.2 %
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 53.9 %
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 8.8 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 100.0 %
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 69.1 %
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 1.5 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 47.1 %
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 2.7 cm

Cross References

Resources Reference
ChEMBL CHEMBL2251713
CONTENTS