LUPALBIGENIN

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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 HTAZIHDXIUPDQP-UHFFFAOYSA-N
Smiles CC(=CCc1cc(ccc1O)C2=COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)C
InChI
InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26O5
Molecular Weight 406.47
AlogP 5.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 86.99
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0
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 0.38 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 91.0 %
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 88.4 %
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 85.4 %
Insecticidal activity against 3 to 8 days old Rhyzopertha dominica assessed as mortality measured after 24 hr by fumigation assay Rhyzopertha dominica 0.29 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 48 hr by fumigation assay Rhyzopertha dominica 94.6 %
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 93.4 %
Insecticidal activity against 3 to 8 days old Sitophilus oryzae (rice weevil) assessed as mortality measured after 72 hr by fumigation assay Sitophilus oryzae 0.26 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 0.23 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 62.7 %
Insecticidal activity against Achaea janata assessed as adult emergence at 4 ug/larva administered through topical application (Rvb = 98.8 +/- 0.5 %) Achaea janata 32.8 %
Insecticidal activity against Achaea janata assessed as adult deformity at 2 ug/larva administered through topical application Achaea janata 9.5 %
Insecticidal activity against Achaea janata assessed as adult deformity at 4 ug/larva administered through topical application Achaea janata 9.1 %
Insecticidal activity against Achaea janata assessed as pupal mortality at 2 ug/larva administered through topical application Achaea janata 26.4 %
Insecticidal activity against Achaea janata assessed as pupal mortality at 4 ug/larva administered through topical application Achaea janata 32.2 %
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 612.0 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 587.0 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 11.4 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 12.9 day
Insecticidal activity against Achaea janata assessed as larval mortality at 4 ug/larva administered through topical application Achaea janata 18.8 %
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 9.7 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 7.7 day
Toxicity against Achaea janata at 10 ug/cm2 after 24 hr by leaf disk method Achaea janata 0.0 %
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 22.4 %

Cross References

Resources Reference
ChEMBL CHEMBL463936
PubChem 10001388
SureChEMBL SCHEMBL5614134
CONTENTS