2,3-DIMETHYL-(1ALPHA,6ALPHA,2BETA,5BETA)-12-OXATRICYCLO-[4.4.1.12,5]-DODEC-3-EN-11-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 LFNOUMDJRRFSAS-BLFANLJRSA-N
Smiles CC1=C[C@@H]2O[C@]1(C)[C@H]3CCCC[C@H]2C3=O
InChI
InChI=1S/C13H18O2/c1-8-7-11-9-5-3-4-6-10(12(9)14)13(8,2)15-11/h7,9-11H,3-6H2,1-2H3/t9-,10+,11+,13+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O2
Molecular Weight 206.28
AlogP 2.28
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 26.3
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
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 62.1 %
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 11.7 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 65.4 %
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 16.3 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 7.1 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 49.6 %
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 47.4 %
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 10.0 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 82.1 %
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 0.9 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 79.0 %
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 82.5 %
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 0.9 cm

Cross References

Resources Reference
ChEMBL CHEMBL2251790
PubChem 76311899
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