SCANDINONE

/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 OUZCFMSJGDEXRT-UHFFFAOYSA-N
Smiles COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c3OC=C(C(=O)c13)c4ccc(O)cc4
InChI
InChI=1S/C26H26O5/c1-15(2)6-11-18-23-19(12-13-26(3,4)31-23)25-21(24(18)29-5)22(28)20(14-30-25)16-7-9-17(27)10-8-16/h6-10,12-14,27H,11H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26O5
Molecular Weight 418.48
AlogP 5.25
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 64.99
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against 3 to 8 days old Tribolium castaneum (red flour beetle) assessed as mortality at 0.2 ug/mL measured within 24 hr by fumigation assay Tribolium castaneum None
Insecticidal activity against 3 to 8 days old Tribolium castaneum (red flour beetle) assessed as mortality measured after 24 hr by fumigation assay Tribolium castaneum 0.2 ug.mL-1
Insecticidal activity against 3 to 8 days old Tribolium castaneum (red flour beetle) assessed as mortality at 1 ug/mL measured after 72 hr by fumigation assay Tribolium castaneum 100.0 %
Insecticidal activity against 3 to 8 days old Tribolium castaneum (red flour beetle) assessed as mortality at 1 ug/mL measured after 24 hr by fumigation assay Tribolium castaneum 100.0 %
Insecticidal activity against 3 to 8 days old Rhyzopertha dominica assessed as mortality measured after 24 hr by fumigation assay Rhyzopertha dominica 0.33 ug.mL-1
Insecticidal activity against 3 to 8 days old Rhyzopertha dominica assessed as mortality at 1 ug/mL measured after 72 hr by fumigation assay Rhyzopertha dominica 100.0 %
Insecticidal activity against 3 to 8 days old Rhyzopertha dominica assessed as mortality at 1 ug/mL measured after 24 hr by fumigation assay Rhyzopertha dominica 100.0 %
Insecticidal activity against 3 to 8 days old Sitophilus oryzae (rice weevil) assessed as mortality measured after 72 hr by fumigation assay Sitophilus oryzae 0.24 ug.mL-1
Insecticidal activity against 3 to 8 days old Sitophilus oryzae (rice weevil) assessed as mortality at 1 ug/mL measured after 72 hr by fumigation assay Sitophilus oryzae 100.0 %
Insecticidal activity against 3 to 8 days old Sitophilus oryzae (rice weevil) assessed as mortality at 1 ug/mL measured after 24 hr by fumigation assay Sitophilus oryzae 100.0 %
Insecticidal activity against 3 to 8 days old Callosobruchus chinensis assessed as mortality measured after 72 hr by fumigation assay Callosobruchus chinensis 0.31 ug.mL-1
Insecticidal activity against 3 to 8 days old Callosobruchus chinensis assessed as mortality at 1 ug/mL measured after 72 hr by fumigation assay Callosobruchus chinensis 100.0 %
Insecticidal activity against 3 to 8 days old Callosobruchus chinensis assessed as mortality at 1 ug/mL measured after 24 hr by fumigation assay Callosobruchus chinensis 100.0 %
Insecticidal activity against Achaea janata assessed as adult emergence at 2 ug/larva administered through topical application (Rvb = 98.8 +/- 0.5 %) Achaea janata 65.3 %
Insecticidal activity against Achaea janata assessed as adult emergence at 4 ug/larva administered through topical application (Rvb = 98.8 +/- 0.5 %) Achaea janata 34.2 %
Insecticidal activity against Achaea janata assessed as adult deformity at 2 ug/larva administered through topical application Achaea janata 3.5 %
Insecticidal activity against Achaea janata assessed as adult deformity at 4 ug/larva administered through topical application Achaea janata 5.4 %
Insecticidal activity against Achaea janata assessed as pupal mortality at 2 ug/larva administered through topical application Achaea janata 13.6 %
Insecticidal activity against Achaea janata assessed as pupal mortality at 4 ug/larva administered through topical application Achaea janata 23.4 %
Insecticidal activity against Achaea janata assessed as pupal weight at 2 ug/larva administered through topical application (Rvb = 696.4 +/- 2.6 mg) Achaea janata 621.8 mg
Insecticidal activity against Achaea janata assessed as pupal weight at 4 ug/larva administered through topical application (Rvb = 696.4 +/- 2.6 mg) Achaea janata 592.0 mg
Insecticidal activity against Achaea janata assessed as pupal duration at 2 ug/larva administered through topical application (Rvb = 10.3 +/- 0.1 days) Achaea janata 11.8 day
Insecticidal activity against Achaea janata assessed as pupal duration at 4 ug/larva administered through topical application (Rvb = 10.3 +/- 0.1 days) Achaea janata 12.5 day
Insecticidal activity against Achaea janata assessed as larval mortality at 4 ug/larva administered through topical application Achaea janata 17.0 %
Insecticidal activity against Achaea janata assessed as larval mortality at 2 ug/larva administered through topical application Achaea janata 6.8 %
Insecticidal activity against Achaea janata assessed as larval duration at 4 ug/larva administered through topical application (Rvb = 7.3 +/- 0.1 days) Achaea janata 10.5 day
Insecticidal activity against Achaea janata assessed as larval duration at 2 ug/larva administered through topical application (Rvb = 7.3 +/- 0.1 days) Achaea janata 8.2 day
Toxicity against Achaea janata at 10 ug/cm2 after 24 hr by leaf disk method Achaea janata 14.6 %
Toxicity against Achaea janata after 24 hr by leaf disk method Achaea janata None
Antifeedant activity against Achaea janata at 1 ug/cm2 by conventional no-choice disk method Achaea janata None
Antifeedant activity against Achaea janata at 2 ug/cm2 by conventional no-choice disk method Achaea janata None
Antifeedant activity against Achaea janata by conventional no-choice disk method Achaea janata None
Antifeedant activity against Achaea janata at 10 ug/cm2 by conventional no-choice disk method Achaea janata 1.3 %

Cross References

Resources Reference
ChEMBL CHEMBL2227760
PubChem 634141
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