SCANDENIN

/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 AAKJUGSASOCUFQ-UHFFFAOYSA-N
Smiles COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c3OC(=O)C(=C(O)c13)c4ccc(O)cc4
InChI
InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H26O6
Molecular Weight 434.48
AlogP 5.23
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 85.22
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
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 1.0 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 32.2 %
Insecticidal activity against 3 to 8 days old Tribolium castaneum (red flour beetle) assessed as mortality at 1 ug/mL measured after 48/ hr by fumigation assay Tribolium castaneum 29.6 %
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 24.7 %
Insecticidal activity against 3 to 8 days old Rhyzopertha dominica assessed as mortality measured after 24 hr by fumigation assay Rhyzopertha dominica 0.74 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 78.2 %
Insecticidal activity against 3 to 8 days old Rhyzopertha dominica assessed as mortality at 1 ug/mL measured after 48 hr by fumigation assay Rhyzopertha dominica 75.8 %
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 72.3 %
Insecticidal activity against 3 to 8 days old Sitophilus oryzae (rice weevil) assessed as mortality measured after 72 hr by fumigation assay Sitophilus oryzae 0.45 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 85.4 %
Insecticidal activity against 3 to 8 days old Sitophilus oryzae (rice weevil) assessed as mortality at 1 ug/mL measured after 48 hr by fumigation assay Sitophilus oryzae 83.6 %
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 82.0 %
Insecticidal activity against 3 to 8 days old Callosobruchus chinensis assessed as mortality measured after 72 hr by fumigation assay Callosobruchus chinensis 0.9 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 58.2 %
Insecticidal activity against 3 to 8 days old Callosobruchus chinensis assessed as mortality at 1 ug/mL measured after 48 hr by fumigation assay Callosobruchus chinensis 56.0 %
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 49.5 %
Insecticidal activity against Achaea janata assessed as adult emergence at 2 ug/larva administered through topical application (Rvb = 98.8 +/- 0.5 %) Achaea janata 75.3 %
Insecticidal activity against Achaea janata assessed as adult emergence at 4 ug/larva administered through topical application (Rvb = 98.8 +/- 0.5 %) Achaea janata 18.6 %
Insecticidal activity against Achaea janata assessed as adult deformity at 2 ug/larva administered through topical application Achaea janata 0.0 %
Insecticidal activity against Achaea janata assessed as adult deformity at 4 ug/larva administered through topical application Achaea janata 10.9 %
Insecticidal activity against Achaea janata assessed as pupal mortality at 2 ug/larva administered through topical application Achaea janata 13.5 %
Insecticidal activity against Achaea janata assessed as pupal mortality at 4 ug/larva administered through topical application Achaea janata 24.8 %
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 550.8 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 514.2 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 11.2 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 11.3 day
Insecticidal activity against Achaea janata assessed as larval mortality at 4 ug/larva administered through topical application Achaea janata 42.6 %
Insecticidal activity against Achaea janata assessed as larval mortality at 2 ug/larva administered through topical application Achaea janata 0.0 %
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 10.8 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 86.4 %
Toxicity against Achaea janata after 24 hr by leaf disk method Achaea janata 5.28 microg/cm2
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 3.85 microg/cm2
Antifeedant activity against Achaea janata at 10 ug/cm2 by conventional no-choice disk method Achaea janata 96.5 %

Cross References

Resources Reference
ChEMBL CHEMBL1603825
PubChem 54676535
SureChEMBL SCHEMBL12062082
ZINC ZINC04175459
CONTENTS