SCANDENIN A

/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 FBYUSRDOVZUEHE-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C2=C(O)c3c(OC)c(CC=C(C)C)c4OC(C)(C)C=Cc4c3OC2=O
InChI
InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)25-21(24(18)31-6)22(28)20(26(29)32-25)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H28O6
Molecular Weight 448.51
AlogP 5.45
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 74.22
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 33.0
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 0.82 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 63.8 %
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 60.8 %
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 58.2 %
Insecticidal activity against 3 to 8 days old Rhyzopertha dominica assessed as mortality measured after 24 hr by fumigation assay Rhyzopertha dominica 0.82 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 67.8 %
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 64.2 %
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 60.6 %
Insecticidal activity against 3 to 8 days old Sitophilus oryzae (rice weevil) assessed as mortality measured after 72 hr by fumigation assay Sitophilus oryzae 0.76 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 75.6 %
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 72.0 %
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 69.4 %
Insecticidal activity against 3 to 8 days old Callosobruchus chinensis assessed as mortality measured after 72 hr by fumigation assay Callosobruchus chinensis 0.43 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 83.0 %
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 81.4 %
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 79.0 %
Insecticidal activity against Achaea janata assessed as adult emergence at 2 ug/larva administered through topical application (Rvb = 98.8 +/- 0.5 %) Achaea janata 71.5 %
Insecticidal activity against Achaea janata assessed as adult emergence at 4 ug/larva administered through topical application (Rvb = 98.8 +/- 0.5 %) Achaea janata 31.5 %
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 6.6 %
Insecticidal activity against Achaea janata assessed as pupal mortality at 2 ug/larva administered through topical application Achaea janata 19.8 %
Insecticidal activity against Achaea janata assessed as pupal mortality at 4 ug/larva administered through topical application Achaea janata 32.8 %
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 601.2 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 605.0 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 10.5 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 10.5 day
Insecticidal activity against Achaea janata assessed as larval mortality at 4 ug/larva administered through topical application Achaea janata 15.2 %
Insecticidal activity against Achaea janata assessed as larval mortality at 2 ug/larva administered through topical application Achaea janata 11.6 %
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 11.1 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 9.3 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 4.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2227761
PubChem 76329518
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