2-METHYL-(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 HKISZZKQTZESIV-WDCWCFNPSA-N
Smiles C[C@]12O[C@@H](C=C1)[C@H]3CCCC[C@H]2C3=O
InChI
InChI=1S/C12H16O2/c1-12-7-6-10(14-12)8-4-2-3-5-9(12)11(8)13/h6-10H,2-5H2,1H3/t8-,9+,10+,12+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.25
AlogP 1.83
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 14.0
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 43.1 %
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 17.6 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 44.6 %
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 26.0 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 9.7 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 30.7 %
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 42.6 %
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 10.9 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 95.0 %
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 74.7 %
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 1.2 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 99.0 %
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 58.9 %
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 2.1 cm

Cross References

Resources Reference
ChEMBL CHEMBL2251788
PubChem 76319126
CONTENTS