CLERODENDRIN B ACETATE

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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 FZLSSDKLGAXMGB-YOTBVQROSA-N
Smiles CC[C@@](C)(OC(=O)C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@](C)([C@H](C)C[C@H](OC(=O)C)[C@@]2(COC(=O)C)[C@@]13CO3)[C@@H]4C[C@H]5C=CO[C@H]5O4)OC(=O)C
InChI
InChI=1S/C33H46O13/c1-9-30(7,46-21(6)37)29(38)45-27-23(42-19(4)35)14-24-31(8,25-13-22-10-11-39-28(22)44-25)17(2)12-26(43-20(5)36)32(24,15-40-18(3)34)33(27)16-41-33/h10-11,17,22-28H,9,12-16H2,1-8H3/t17-,22-,23-,24-,25+,26+,27+,28+,30-,31+,32+,33-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H46O13
Molecular Weight 650.71
AlogP 1.55
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 14.0
Polar Surface Area 162.48
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 46.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against female adult Spodoptera litura in compound-treated castor leaves assessed as adult longevity time at 5 ug/cm2 (Rvb = 10 +/- 0.63 days) Spodoptera litura 8.2 day
Insecticidal activity against female adult Spodoptera litura in compound-treated castor leaves assessed as adult longevity time at 10 ug/cm2 (Rvb = 10 +/- 0.63 days) Spodoptera litura 8.0 day
Insecticidal activity against male adult Spodoptera litura in compound-treated castor leaves assessed as adult longevity time at 5 ug/cm2 (Rvb = 9.4 +/- 0.48 days) Spodoptera litura 9.0 day
Insecticidal activity against male adult Spodoptera litura in compound-treated castor leaves assessed as adult longevity time at 10 ug/cm2 (Rvb = 9.4 +/- 0.48 days) Spodoptera litura 8.5 day
Insecticidal activity against adult Spodoptera litura in compound-treated castor leaves assessed as adult deformity at 5 ug/cm2 relative to control Spodoptera litura 4.8 %
Insecticidal activity against adult Spodoptera litura in compound-treated castor leaves assessed as adult deformity at 10 ug/cm2 relative to control Spodoptera litura 8.8 %
Insecticidal activity against adult Spodoptera litura in compound-treated castor leaves assessed as adult emergence at 5 ug/cm2 relative to control Spodoptera litura 72.0 %
Insecticidal activity against adult Spodoptera litura in compound-treated castor leaves assessed as adult emergence at 10 ug/cm2 relative to control Spodoptera litura 64.0 %
Insecticidal activity against pupal stage of Spodoptera litura in compound-treated castor leaves assessed as pupal mortality at 5 ug/cm2 relative to control Spodoptera litura 22.7 %
Insecticidal activity against pupal stage of Spodoptera litura in compound-treated castor leaves assessed as pupal mortality at 10 ug/cm2 relative to control Spodoptera litura 27.0 %
Insecticidal activity against pupal stage of Spodoptera litura in compound-treated castor leaves assessed as pupal weight at 5 ug/cm2 (Rvb = 302.4 +/- 5.9 mg) Spodoptera litura 284.4 mg
Insecticidal activity against pupal stage of Spodoptera litura in compound-treated castor leaves assessed as pupal weight at 10 ug/cm2 (Rvb = 302.4 +/- 5.9 mg) Spodoptera litura 273.2 mg
Insecticidal activity against pupal stage of Spodoptera litura in compound-treated castor leaves assessed as pupal duration time at 5 ug/cm2 (Rvb = 9.2 +/- 0.74 days) Spodoptera litura 10.2 day
Insecticidal activity against pupal stage of Spodoptera litura in compound-treated castor leaves assessed as pupal duration time at 10 ug/cm2 (Rvb = 9.2 +/- 0.74 days) Spodoptera litura 11.0 day
Insecticidal activity against third-instar larval stage of Spodoptera litura in compound-treated castor leaves assessed as larval mortality at 5 ug/cm2 relative to control Spodoptera litura 20.0 %
Insecticidal activity against third-instar larval stage of Spodoptera litura in compound-treated castor leaves assessed as larval mortality at 10 ug/cm2 relative to control Spodoptera litura 24.0 %
Insecticidal activity against third-instar larval stage of Spodoptera litura in compound-treated castor leaves assessed as total larval duration time at 5 ug/cm2 (Rvb = 12.4 +/- 0.48 days) Spodoptera litura 12.6 day
Insecticidal activity against third-instar larval stage of Spodoptera litura in compound-treated castor leaves assessed as total larval duration time at 10 ug/cm2 (Rvb = 12.4 +/- 0.48 days) Spodoptera litura 13.1 day
Insecticidal activity against female adult Earias vitella assessed as adult longevity time at 5 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 8.6 +/- 0.48 days) Earias vitella 7.4 day
Insecticidal activity against female adult Earias vitella assessed as adult longevity time at 10 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 8.6 +/- 0.48 days) Earias vitella 7.2 day
Insecticidal activity against male adult Earias vitella assessed as adult longevity time at 5 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 8.2 +/- 0.4 days) Earias vitella 6.8 day
Insecticidal activity against male adult Earias vitella assessed as adult longevity time at 10 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 8.2 +/- 0.4 days) Earias vitella 6.4 day
Insecticidal activity against adult Earias vitella assessed as adult deformity at 10 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 4%) Earias vitella 4.0 %
Insecticidal activity against adult Earias vitella assessed as adult deformity at 5 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 4%) Earias vitella 4.0 %
Insecticidal activity against adult Earias vitella assessed as adult emergence at 5 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 88%) Earias vitella 72.5 %
Insecticidal activity against adult Earias vitella assessed as adult emergence at 10 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 88%) Earias vitella 64.0 %
Insecticidal activity against pupal stage of Earias vitella assessed as pupal mortality at 5 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 8%) Earias vitella 24.0 %
Insecticidal activity against pupal stage of Earias vitella assessed as pupal mortality at 10 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 8%) Earias vitella 32.0 %
Insecticidal activity against pupal stage of Earias vitella assessed as pupal weight at 5 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 88.2 +/- 4.01 mg) Earias vitella 71.2 mg
Insecticidal activity against pupal stage of Earias vitella assessed as pupal weight at 10 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 88.2 +/- 4.01 mg) Earias vitella 64.2 mg
Insecticidal activity against pupal stage of Earias vitella assessed as pupal duration time at 5 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 6.4 +/- 0.21 days) Earias vitella 7.0 day
Insecticidal activity against pupal stage of Earias vitella assessed as pupal duration time at 10 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 6.4 +/- 0.21 days) Earias vitella 8.8 day
Insecticidal activity against third-instar larval stage of Earias vitella assessed as larval mortality at 10 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 4%) Earias vitella 4.0 %
Insecticidal activity against third-instar larval stage of Earias vitella assessed as larval mortality at 5 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 4%) Earias vitella 4.0 %
Insecticidal activity against third-instar larval stage of Earias vitella assessed as total larval duration time at 5 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 8.2 +/- 0.48 days) Earias vitella 9.2 day
Insecticidal activity against third-instar larval stage of Earias vitella assessed as total larval duration time at 10 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder (Rvb = 8.2 +/- 0.48 days) Earias vitella 9.7 day
Antifeedant activity against third-instar larval stage of Spodoptera litura in compound-treated castor leaves assessed as decrease in diet consumption at 5 ug/cm2 after 24 hr by no-choice leaf disk assay relative to acetone-treated control Spodoptera litura 65.8 %
Antifeedant activity against third-instar larval stage of Spodoptera litura in compound-treated castor leaves assessed as decrease in diet consumption at 10 ug/cm2 after 24 hr by no-choice leaf disk assay relative to acetone-treated control Spodoptera litura 75.0 %
Antifeedant activity against third-instar larval stage of Earias vitella assessed as decrease in diet consumption at 5 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder after 24 hr relative to acetone-treated control Earias vitella 51.0 %
Antifeedant activity against third-instar larval stage of Earias vitella assessed as decrease in diet consumption at 10 ug/cm3 administered through artificial diet containing Abelmoschus esculentus seed powder after 24 hr relative to acetone-treated control Earias vitella 69.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2272663
PubChem 76323468
ZINC ZINC67911743
CONTENTS