CEDRELANOLIDE

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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 UZGWMMOVPDKSHU-CVQXYGNNSA-N
Smiles CCC(=O)[C@H]1[C@@H]2[C@@](C)(CC[C@H]([C@]3(C)[C@H]4[C@@H](O[C@@H](CC3=O)C4(C)C)C(=O)OC)[C@]2(OC1=O)C=O)[C@@H](OC(=O)C)c5cocc5
InChI
InChI=1S/C32H40O11/c1-8-18(35)22-24-30(5,26(41-16(2)34)17-10-12-40-14-17)11-9-19(32(24,15-33)43-27(22)37)31(6)20(36)13-21-29(3,4)25(31)23(42-21)28(38)39-7/h10,12,14-15,19,21-26H,8-9,11,13H2,1-7H3/t19-,21+,22+,23-,24-,25+,26+,30-,31+,32-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H40O11
Molecular Weight 600.65
AlogP 2.41
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 152.47
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 43.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean emergence at 25 ug/ml in artificial diet (Rvb = 83.3 %) Spodoptera frugiperda 62.5 %
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean emergence at 52 ug/ml in artificial diet (Rvb = 83.3 %) Spodoptera frugiperda 50.0 %
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean pupation at 25 ug/ml in artificial diet (Rvb = 87.5 %) Spodoptera frugiperda 66.7 %
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean pupation at 52 ug/ml in artificial diet (Rvb = 87.5 %) Spodoptera frugiperda 62.5 %
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean emergence days at 5 ug/ml in artificial diet (Rvb = 33 days) Spodoptera frugiperda 33.0 day
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean emergence days at 25 ug/ml in artificial diet (Rvb = 33 days) Spodoptera frugiperda 33.0 day
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean emergence days at 52 ug/ml in artificial diet (Rvb = 33 days) Spodoptera frugiperda 33.0 day
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean emergence at 5 ug/ml in artificial diet (Rvb = 83.3 %) Spodoptera frugiperda 79.2 %
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean time to pupation at 5 ug/ml in artificial diet (Rvb = 22 days) Spodoptera frugiperda 22.0 day
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean time to pupation at 25 ug/ml in artificial diet (Rvb = 22 days) Spodoptera frugiperda 21.5 day
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean time to pupation at 52 ug/ml in artificial diet (Rvb = 22 days) Spodoptera frugiperda 22.5 day
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean weight of pupae at 5 ug/ml in artificial diet (Rvb = 281.5 +/- 10.3 mg) Spodoptera frugiperda 221.9 mg
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean weight of pupae at 25 ug/ml in artificial diet (Rvb = 281.5 +/- 10.3 mg) Spodoptera frugiperda 191.8 mg
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean weight of pupae at 52 ug/ml in artificial diet (Rvb = 281.5 +/- 10.3 mg) Spodoptera frugiperda 123.9 mg
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean pupation at 5 ug/ml in artificial diet (Rvb = 87.5 %) Spodoptera frugiperda 79.2 %
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean length at 52 ug/ml in artificial diet measured after 7 days (Rvb = 28 +/- 4.1 mg) Spodoptera frugiperda 5.3 mm
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean length at 5 ug/ml in artificial diet measured after 7 days (Rvb = 28 +/- 4.1 mg) Spodoptera frugiperda 8.7 mm
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean length at 25 ug/ml in artificial diet measured after 7 days (Rvb = 28 +/- 4.1 mg) Spodoptera frugiperda 6.7 mm
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean weight gain at 5 ug/ml in artificial diet measured after 7 days (Rvb = 469.5 +/- 6.59 mg) Spodoptera frugiperda 55.7 mg
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean weight gain at 25 ug/ml in artificial diet measured after 7 days (Rvb = 469.5 +/- 6.59 mg) Spodoptera frugiperda 41.6 mg
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean weight gain at 52 ug/ml in artificial diet measured after 7 days (Rvb = 469.5 +/- 6.59 mg) Spodoptera frugiperda 40.1 mg
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mortality at 70 ug/ml in artificial diet measured after 7 days (Rvb = 8.33%) Spodoptera frugiperda 38.0 %
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mortality at 52 ug/ml in artificial diet measured after 7 days (Rvb = 8.33%) Spodoptera frugiperda 28.0 %
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mortality at 25 ug/ml in artificial diet measured after 7 days (Rvb = 8.33%) Spodoptera frugiperda 21.0 %
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean length at 25 ug/ml in artificial diet measured after 7 days (Rvb = 0.95 +/- 0.2 cm) Spodoptera frugiperda 0.95 cm
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean length at 5 ug/ml in artificial diet measured after 7 days (Rvb = 0.95 +/- 0.2 cm) Spodoptera frugiperda 1.2 cm
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean weight gain at 70 ug/ml in artificial diet measured after 7 days (Rvb = 75.5 +/- 8.24 mg) Spodoptera frugiperda 9.1 mg
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean weight gain at 52 ug/ml in artificial diet measured after 7 days (Rvb = 75.5 +/- 8.24 mg) Spodoptera frugiperda 15.4 mg
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean weight gain at 25 ug/ml in artificial diet measured after 7 days (Rvb = 75.5 +/- 8.24 mg) Spodoptera frugiperda 20.8 mg
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean weight gain at 5 ug/ml in artificial diet measured after 7 days (Rvb = 75.5 +/- 8.24 mg) Spodoptera frugiperda 27.85 mg
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean length at 52 ug/ml in artificial diet measured after 7 days (Rvb = 0.95 +/- 0.2 cm) Spodoptera frugiperda 0.7 cm
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mean length at 70 ug/ml in artificial diet measured after 7 days (Rvb = 0.95 +/- 0.2 cm) Spodoptera frugiperda 0.51 cm
Insecticidal activity against Spodoptera frugiperda (fall armyworm) assessed as mortality at 5 ug/ml in artificial diet measured after 7 days (Rvb = 8.33%) Spodoptera frugiperda 15.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2269546
PubChem 76319625
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