CLERODENDRIN B

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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 QJRGPOZOQFQNIW-NFIVMRKVSA-N
Smiles CC[C@@](C)(OC(=O)C)C(=O)O[C@H]1[C@H](O)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
InChI
InChI=1S/C31H44O12/c1-8-28(6,43-19(5)34)27(36)42-25-21(35)13-22-29(7,23-12-20-9-10-37-26(20)41-23)16(2)11-24(40-18(4)33)30(22,14-38-17(3)32)31(25)15-39-31/h9-10,16,20-26,35H,8,11-15H2,1-7H3/t16-,20-,21-,22-,23+,24+,25+,26+,28-,29+,30+,31-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H44O12
Molecular Weight 608.67
AlogP 1.17
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 156.41
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 43.0
Assay Description Organism Bioactivity Reference
Pharmacophagous feeding stimulant activity in Athalia rosae ruficornis assessed as insect fed on paper for more than 10 seconds at 10'-5 g/filter paper Athalia rosae ruficornis 80.0 %
Pharmacophagous feeding stimulant activity in Athalia rosae ruficornis assessed as insect fed on paper for more than 10 seconds at 10'-6 g/filter paper Athalia rosae ruficornis 80.0 %
Pharmacophagous feeding stimulant activity in Athalia rosae ruficornis assessed as insect fed on paper for more than 10 seconds at 10'-7 g/filter paper Athalia rosae ruficornis 80.0 %
Pharmacophagous feeding stimulant activity in Athalia rosae ruficornis assessed as insect fed on paper for more than 10 seconds at 10'-8 g/filter paper Athalia rosae ruficornis 40.0 %
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 6.4 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 5.2 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 6.8 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 6.2 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 12.0 %
Insecticidal activity against adult Spodoptera litura in compound-treated castor leaves assessed as adult deformity at 10 ug/cm2 relative to control Spodoptera litura 16.8 %
Insecticidal activity against adult Spodoptera litura in compound-treated castor leaves assessed as adult emergence at 5 ug/cm2 relative to control Spodoptera litura 59.2 %
Insecticidal activity against adult Spodoptera litura in compound-treated castor leaves assessed as adult emergence at 10 ug/cm2 relative to control Spodoptera litura 46.4 %
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 29.4 %
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 37.0 %
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 240.0 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 220.2 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 12.0 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 13.0 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 32.0 %
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 44.0 %
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 14.5 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 15.8 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 5.8 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 4.8 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 5.4 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 4.6 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 16.0 %
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 8.0 %
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 52.5 %
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 44.0 %
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 40.0 %
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 42.5 %
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 55.0 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 50.4 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 10.0 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 12.2 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 20.0 %
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 15.0 %
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 10.6 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 11.2 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 76.5 %
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 84.9 %
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 74.85 %
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 82.14 %

Cross References

Resources Reference
ChEMBL CHEMBL2269684
PubChem 76334069
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