20ALPHA-HYDROXYTINGENONE

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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 LLINHWDEBZOLGN-UNQYGWCUSA-N
Smiles CC1=C(O)C(=O)C=C2C1=CC=C3[C@@]2(C)CC[C@@]4(C)[C@@H]5C[C@](C)(O)C(=O)C[C@]5(C)CC[C@]34C
InChI
InChI=1S/C28H36O4/c1-16-17-7-8-20-25(3,18(17)13-19(29)23(16)31)10-12-27(5)21-14-28(6,32)22(30)15-24(21,2)9-11-26(20,27)4/h7-8,13,21,31-32H,9-12,14-15H2,1-6H3/t21-,24+,25+,26-,27+,28+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H36O4
Molecular Weight 436.58
AlogP 3.98
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 0.0
Polar Surface Area 74.59
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 32.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Cydia pomonella (codling moth) at 20 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 10 days of continuous exposure Rvb = (1.5 +/- 0.2%) Cydia pomonella 0.0
Insecticidal activity against Cydia pomonella (codling moth) at 18 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 10 days of continuous exposure Rvb = (1.5 +/- 0.2%) Cydia pomonella 0.0
Insecticidal activity against Cydia pomonella (codling moth) at 12 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 10 days of continuous exposure Rvb = (1.5 +/- 0.2%) Cydia pomonella 0.3
Insecticidal activity against Cydia pomonella (codling moth) at 16 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 10 days of continuous exposure Rvb = (1.5 +/- 0.2%) Cydia pomonella 0.0
Insecticidal activity against Cydia pomonella (codling moth) at 8 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 10 days of continuous exposure Rvb = (1.5 +/- 0.2%) Cydia pomonella 0.2
Insecticidal activity against Cydia pomonella (codling moth) at 4 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 10 days of continuous exposure Rvb = (1.5 +/- 0.2%) Cydia pomonella 0.6
Insecticidal activity against Cydia pomonella (codling moth) at 6 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 10 days of continuous exposure Rvb = (1.5 +/- 0.2%) Cydia pomonella 0.6
Insecticidal activity against Cydia pomonella (codling moth) at 2 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 10 days of continuous exposure Rvb = (1.5 +/- 0.2%) Cydia pomonella 1.4
Insecticidal activity against Cydia pomonella (codling moth) at 1 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 10 days of continuous exposure Rvb = (1.5 +/- 0.2%) Cydia pomonella 1.2
Insecticidal activity against Cydia pomonella (codling moth) at 18 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 5 days of continuous exposure (Rvb = 0.2 +/- 0.2%) Cydia pomonella 0.0
Insecticidal activity against Cydia pomonella (codling moth) at 20 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 5 days of continuous exposure (Rvb = 0.2 +/- 0.2%) Cydia pomonella 0.0
Insecticidal activity against Cydia pomonella (codling moth) at 16 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 5 days of continuous exposure (Rvb = 0.2 +/- 0.2%) Cydia pomonella 0.0
Insecticidal activity against Cydia pomonella (codling moth) at 12 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 5 days of continuous exposure (Rvb = 0.2 +/- 0.2%) Cydia pomonella 0.0
Insecticidal activity against Cydia pomonella (codling moth) at 8 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 5 days of continuous exposure (Rvb = 0.2 +/- 0.2%) Cydia pomonella 0.0
Insecticidal activity against Cydia pomonella (codling moth) at 6 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 5 days of continuous exposure (Rvb = 0.2 +/- 0.2%) Cydia pomonella 0.0
Insecticidal activity against Cydia pomonella (codling moth) at 4 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 5 days of continuous exposure (Rvb = 0.2 +/- 0.2%) Cydia pomonella 0.0
Insecticidal activity against Cydia pomonella (codling moth) at 2 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 5 days of continuous exposure (Rvb = 0.2 +/- 0.2%) Cydia pomonella 0.1
Insecticidal activity against Cydia pomonella (codling moth) at 1 mg/kg assessed as growth regulation measured as number of head capsules of larvae after 5 days of continuous exposure (Rvb = 0.2 +/- 0.2%) Cydia pomonella 0.1
Antifeedant activity against Cydia pomonella (codling moth) at 20 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 100.0 %
Antifeedant activity against Cydia pomonella (codling moth) at 16 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 100.0 %
Antifeedant activity against Cydia pomonella (codling moth) at 18 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 100.0 %
Antifeedant activity against Cydia pomonella (codling moth) at 12 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 90.0 %
Antifeedant activity against Cydia pomonella (codling moth) at 8 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 80.0 %
Antifeedant activity against Cydia pomonella (codling moth) at 6 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 53.3 %
Antifeedant activity against Cydia pomonella (codling moth) at 4 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 33.3 %
Antifeedant activity against Cydia pomonella (codling moth) at 1 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 6.7 %
Antifeedant activity against Cydia pomonella (codling moth) at 2 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 3.3 %
Antifeedant activity against Cydia pomonella (codling moth) at 20 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 100.0 %
Antifeedant activity against Cydia pomonella (codling moth) at 18 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 100.0 %
Antifeedant activity against Cydia pomonella (codling moth) at 16 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 100.0 %
Antifeedant activity against Cydia pomonella (codling moth) at 12 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 96.7 %
Antifeedant activity against Cydia pomonella (codling moth) at 8 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 100.0 %
Antifeedant activity against Cydia pomonella (codling moth) at 6 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 83.3 %
Antifeedant activity against Cydia pomonella (codling moth) at 4 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 46.7 %
Antifeedant activity against Cydia pomonella (codling moth) at 2 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 36.7 %
Antifeedant activity against Cydia pomonella (codling moth) at 1 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 6.7 +/- 6.7%) Cydia pomonella 6.7 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality treated diet topically measured after 10 days of continuous exposure Cydia pomonella 8500.0 ug.mL-1
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 20 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 3.3 +/- 3.3%) Cydia pomonella 100.0 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 18 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 3.3 +/- 3.3%) Cydia pomonella 93.3 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 16 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 3.3 +/- 3.3%) Cydia pomonella 93.3 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 12 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 3.3 +/- 3.3%) Cydia pomonella 60.0 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 8 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 3.3 +/- 3.3%) Cydia pomonella 43.3 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 4 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 3.3 +/- 3.3%) Cydia pomonella 16.7 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 6 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 3.3 +/- 3.3%) Cydia pomonella 23.3 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 2 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 3.3 +/- 3.3%) Cydia pomonella 0.0 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 1 mg/kg diet topically measured after 10 days of continuous exposure (Rvb = 3.3 +/- 3.3%) Cydia pomonella 3.3 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality diet topically measured after 5 days of continuous exposure Cydia pomonella 13000.0 ug.mL-1
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 20 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 0%) Cydia pomonella 100.0 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 16 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 0%) Cydia pomonella 60.0 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 18 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 0%) Cydia pomonella 86.7 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 12 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 0%) Cydia pomonella 53.3 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 8 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 0%) Cydia pomonella 3.3 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 6 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 0%) Cydia pomonella 10.0 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 2 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 0%) Cydia pomonella 0.0 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 4 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 0%) Cydia pomonella 6.7 %
Insecticidal activity against Cydia pomonella (codling moth) assessed as mortality at 1 mg/kg diet topically measured after 5 days of continuous exposure (Rvb = 0%) Cydia pomonella 3.3 %

Cross References

Resources Reference
ChEMBL CHEMBL1651342
PubChem 10717799
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