ISOALANTOLACTONE

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Synonyms
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 CVUANYCQTOGILD-QVHKTLOISA-N
Smiles C[C@]12CCCC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C
InChI
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20O2
Molecular Weight 232.32
AlogP 3.37
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 17.0
Assay Description Organism Bioactivity Reference
Phytotoxicity in Triticum aestivum (wheat) assessed as shoot growth at 500 ug/ml pre-soaked for 60 min measured after 120 hr relative to acetone-treated control Triticum aestivum 63.5 %
Phytotoxicity in Triticum aestivum (wheat) assessed as shoot growth at 500 ug/ml pre-soaked for 60 min measured after 96 hr relative to acetone-treated control Triticum aestivum 47.9 %
Phytotoxicity in Triticum aestivum (wheat) assessed as shoot growth at 500 ug/ml pre-soaked for 60 min measured after 72 hr relative to acetone-treated control Triticum aestivum 51.7 %
Phytotoxicity in Triticum aestivum (wheat) assessed as shoot growth at 500 ug/ml pre-soaked for 60 min measured after 48 hr relative to acetone-treated control Triticum aestivum 53.7 %
Phytotoxicity in Triticum aestivum (wheat) assessed as shoot growth at 500 ug/ml pre-soaked for 30 min measured after 120 hr relative to acetone-treated control Triticum aestivum 100.4 %
Phytotoxicity in Triticum aestivum (wheat) assessed as shoot growth at 500 ug/ml pre-soaked for 30 min measured after 96 hr relative to acetone-treated control Triticum aestivum 96.0 %
Phytotoxicity in Triticum aestivum (wheat) assessed as shoot growth at 500 ug/ml pre-soaked for 30 min measured after 72 hr relative to acetone-treated control Triticum aestivum 102.0 %
Phytotoxicity in Triticum aestivum (wheat) assessed as shoot growth at 500 ug/ml pre-soaked for 30 min measured after 48 hr relative to acetone-treated control Triticum aestivum 100.0 %
Phytotoxicity in Triticum aestivum (wheat) assessed as root growth at 500 ug/ml pre-soaked for 60 min measured after 120 hr relative to acetone-treated control Triticum aestivum 83.9 %
Phytotoxicity in Triticum aestivum (wheat) assessed as root growth at 500 ug/ml pre-soaked for 60 min measured after 72 hr relative to acetone-treated control Triticum aestivum 63.7 %
Phytotoxicity in Triticum aestivum (wheat) assessed as root growth at 500 ug/ml pre-soaked for 60 min measured after 96 hr relative to acetone-treated control Triticum aestivum 76.9 %
Phytotoxicity in Triticum aestivum (wheat) assessed as root growth at 500 ug/ml pre-soaked for 60 min measured after 48 hr relative to acetone-treated control Triticum aestivum 46.0 %
Phytotoxicity in Triticum aestivum (wheat) assessed as root growth at 500 ug/ml pre-soaked for 30 min measured after 120 hr relative to acetone-treated control Triticum aestivum 101.2 %
Phytotoxicity in Triticum aestivum (wheat) assessed as root growth at 500 ug/ml pre-soaked for 30 min measured after 72 hr relative to acetone-treated control Triticum aestivum 97.4 %
Phytotoxicity in Triticum aestivum (wheat) assessed as root growth at 500 ug/ml pre-soaked for 30 min measured after 96 hr relative to acetone-treated control Triticum aestivum 99.1 %
Phytotoxicity in Triticum aestivum (wheat) assessed as root growth at 500 ug/ml pre-soaked for 30 min measured after 48 hr relative to acetone-treated control Triticum aestivum 100.7 %
Phytotoxicity in Triticum aestivum (wheat) assessed as germination rate at 500 ug/ml pre-soaked for 60 min measured after 96 hr relative to acetone-treated control Triticum aestivum 82.5 %
Phytotoxicity in Triticum aestivum (wheat) assessed as germination rate at 500 ug/ml pre-soaked for 60 min measured after 72 hr relative to acetone-treated control Triticum aestivum 84.6 %
Phytotoxicity in Triticum aestivum (wheat) assessed as germination rate at 500 ug/ml pre-soaked for 60 min measured after 48 hr relative to acetone-treated control Triticum aestivum 76.1 %
Phytotoxicity in Triticum aestivum (wheat) assessed as germination rate at 500 ug/ml pre-soaked for 60 min measured after 24 hr relative to acetone-treated control Triticum aestivum 25.0 %
Phytotoxicity in Triticum aestivum (wheat) assessed as germination rate at 500 ug/ml pre-soaked for 30 min measured after 96 hr relative to acetone-treated control Triticum aestivum 100.0 %
Phytotoxicity in Triticum aestivum (wheat) assessed as germination rate at 500 ug/ml pre-soaked for 30 min measured after 72 hr relative to acetone-treated control Triticum aestivum 100.0 %
Phytotoxicity in Triticum aestivum (wheat) assessed as germination rate at 500 ug/ml pre-soaked for 30 min measured after 48 hr relative to acetone-treated control Triticum aestivum 94.0 %
Phytotoxicity in Triticum aestivum (wheat) assessed as germination rate at 500 ug/ml pre-soaked for 30 min measured after 24 hr relative to acetone-treated control Triticum aestivum 106.7 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as increase in mortality after 5 to 20 days by food poison technique Sitophilus oryzae None
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality after 20 days by food poison technique Sitophilus oryzae 610.51 ug/g
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality after 15 days by food poison technique Sitophilus oryzae 655.31 ug/g
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality after 5 days by food poison technique Sitophilus oryzae 1234.57 ug/g
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality after 10 days by food poison technique Sitophilus oryzae 707.21 ug/g
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 0.05 ug/g after 20 days by food poison technique relative to acetone-treated control Sitophilus oryzae 100.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 0.05 ug/g after 15 days by food poison technique relative to acetone-treated control Sitophilus oryzae 100.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 0.05 ug/g after 10 days by food poison technique relative to acetone-treated control Sitophilus oryzae 100.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 0.05 ug/g after 5 days by food poison technique relative to acetone-treated control Sitophilus oryzae 86.54 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 3000 ug/g after 20 days by food poison technique relative to acetone-treated control Sitophilus oryzae 100.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 3000 ug/g after 15 days by food poison technique relative to acetone-treated control Sitophilus oryzae 100.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 3000 ug/g after 10 days by food poison technique relative to acetone-treated control Sitophilus oryzae 100.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 3000 ug/g after 5 days by food poison technique relative to acetone-treated control Sitophilus oryzae 100.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 2000 ug/g after 20 days by food poison technique relative to acetone-treated control Sitophilus oryzae 100.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 2000 ug/g after 15 days by food poison technique relative to acetone-treated control Sitophilus oryzae 100.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 2000 ug/g after 10 days by food poison technique relative to acetone-treated control Sitophilus oryzae 100.0 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 2000 ug/g after 5 days by food poison technique relative to acetone-treated control Sitophilus oryzae 76.19 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 1000 ug/g after 20 days by food poison technique relative to acetone-treated control Sitophilus oryzae 74.36 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 1000 ug/g after 15 days by food poison technique relative to acetone-treated control Sitophilus oryzae 69.23 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 1000 ug/g after 10 days by food poison technique relative to acetone-treated control Sitophilus oryzae 64.28 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 1000 ug/g after 5 days by food poison technique relative to acetone-treated control Sitophilus oryzae 42.86 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 600 ug/g after 20 days by food poison technique relative to acetone-treated control Sitophilus oryzae 58.97 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 600 ug/g after 15 days by food poison technique relative to acetone-treated control Sitophilus oryzae 56.41 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 600 ug/g after 10 days by food poison technique relative to acetone-treated control Sitophilus oryzae 55.38 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 600 ug/g after 5 days by food poison technique relative to acetone-treated control Sitophilus oryzae 33.33 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 400 ug/g after 20 days by food poison technique relative to acetone-treated control Sitophilus oryzae 35.91 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 400 ug/g after 15 days by food poison technique relative to acetone-treated control Sitophilus oryzae 30.77 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 400 ug/g after 10 days by food poison technique relative to acetone-treated control Sitophilus oryzae 23.81 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 400 ug/g after 5 days by food poison technique relative to acetone-treated control Sitophilus oryzae 19.04 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 200 ug/g after 20 days by food poison technique relative to acetone-treated control Sitophilus oryzae 17.95 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 200 ug/g after 15 days by food poison technique relative to acetone-treated control Sitophilus oryzae 17.95 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 200 ug/g after 10 days by food poison technique relative to control Sitophilus oryzae 16.67 %
Insecticidal activity against Sitophilus oryzae (rice weevil) assessed as mortality at 200 ug/g after 5 days by food poison technique relative to acetone-treated control Sitophilus oryzae 11.9 %
Repellent activity against Sitophilus oryzae (rice weevil) assessed as settling responses at 125 ug/g preincubated for 12 hr prior to inoculation measured after 24 hr by food preference chamber method (Rvb = 49.45 +/- 2.65 %) Sitophilus oryzae 13.22 %
Repellent activity against Sitophilus oryzae (rice weevil) assessed as settling responses at 100 ug/g preincubated for 12 hr prior to inoculation measured after 24 hr by food preference chamber method (Rvb = 49.45 +/- 2.65 %) Sitophilus oryzae 12.13 %
Repellent activity against Sitophilus oryzae (rice weevil) assessed as settling responses at 75 ug/g preincubated for 12 hr prior to inoculation measured after 24 hr by food preference chamber method (Rvb = 49.45 +/- 2.65 %) Sitophilus oryzae 12.41 %
Repellent activity against Sitophilus oryzae (rice weevil) assessed as settling responses at 50 ug/g preincubated for 12 hr prior to inoculation measured after 24 hr by food preference chamber method (Rvb = 49.45 +/- 2.65 %) Sitophilus oryzae 12.87 %

Cross References

Resources Reference
ChEMBL CHEMBL137803
PubChem 73285
SureChEMBL SCHEMBL510111
ZINC ZINC03882003
CONTENTS