1-(5-HYDROXY-7-METHOXY-2,2-DIMETHYL-8-(3-METHYLBUT-2-ENYL)-2H-CHROMEN-6-YL)-2-(4-HYDROXYPHENYL)ETHANE-1,2-DIONE

/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 BDZATRLHDPPBDP-UHFFFAOYSA-N
Smiles COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c(O)c1C(=O)C(=O)c3ccc(O)cc3
InChI
InChI=1S/C25H26O6/c1-14(2)6-11-18-23-17(12-13-25(3,4)31-23)21(28)19(24(18)30-5)22(29)20(27)15-7-9-16(26)10-8-15/h6-10,12-13,26,28H,11H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26O6
Molecular Weight 422.47
AlogP 5.26
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 93.06
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Achaea janata assessed as adult emergence at 2 ug/larva administered through topical application (Rvb = 98.8 +/- 0.5 %) Achaea janata 34.5 %
Insecticidal activity against Achaea janata assessed as adult emergence at 4 ug/larva administered through topical application (Rvb = 98.8 +/- 0.5 %) Achaea janata 6.7 %
Insecticidal activity against Achaea janata assessed as adult deformity at 2 ug/larva administered through topical application Achaea janata 16.2 %
Insecticidal activity against Achaea janata assessed as adult deformity at 4 ug/larva administered through topical application Achaea janata 19.0 %
Insecticidal activity against Achaea janata assessed as pupal mortality at 2 ug/larva administered through topical application Achaea janata 20.0 %
Insecticidal activity against Achaea janata assessed as pupal mortality at 4 ug/larva administered through topical application Achaea janata 31.6 %
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 524.4 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 515.4 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 13.0 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 13.5 day
Insecticidal activity against Achaea janata assessed as larval mortality at 4 ug/larva administered through topical application Achaea janata 39.3 %
Insecticidal activity against Achaea janata assessed as larval mortality at 2 ug/larva administered through topical application Achaea janata 15.1 %
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 8.5 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 7.8 day
Toxicity against Achaea janata at 10 ug/cm2 after 24 hr by leaf disk method Achaea janata 100.0 %
Toxicity against Achaea janata after 24 hr by leaf disk method Achaea janata 3.56 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 3.31 microg/cm2
Antifeedant activity against Achaea janata at 10 ug/cm2 by conventional no-choice disk method Achaea janata 96.8 %

Cross References

Resources Reference
ChEMBL CHEMBL2270943
PubChem 76315983
CONTENTS