2'S-METHYLBUTANOYLPROCERANOLIDE

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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 OVTKCGJIOHGDAN-VTXUGRFXSA-N
Smiles CC[C@H](C)C(=O)O[C@@H]1[C@H]2CC3=C4CC(=O)O[C@@H](c5cocc5)[C@]4(C)CC[C@@H]3[C@](C)([C@@H](CC(=O)OC)C1(C)C)C2=O
InChI
InChI=1S/C32H42O8/c1-8-17(2)29(36)40-28-20-13-19-21(32(6,26(20)35)23(30(28,3)4)15-24(33)37-7)9-11-31(5)22(19)14-25(34)39-27(31)18-10-12-38-16-18/h10,12,16-17,20-21,23,27-28H,8-9,11,13-15H2,1-7H3/t17-,20-,21-,23-,27-,28+,31+,32+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H42O8
Molecular Weight 554.67
AlogP 4.94
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 109.11
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 40.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Spodoptera litura third-instar larvae fed on compound pre-treated Ricinus communis L. leaves assessed as insect mortality at 0.5 mg/ml measured 12 days after compound treatment Spodoptera litura 24.1 %
Insecticidal activity against Spodoptera litura third-instar larvae fed on compound pre-treated Ricinus communis L. leaves assessed as insect mortality at 1 mg/ml measured 12 days after compound treatment Spodoptera litura 50.0 %
Antifeedant activity against Spodoptera litura third-instar larvae fed on compound pre-treated castor-oil plant leaves assessed as antifeedant rate at 0.5 mg/ml after 48 hr Spodoptera litura 41.7 %
Antifeedant activity against Spodoptera litura third-instar larvae fed on compound pre-treated castor-oil plant leaves assessed as antifeedant rate at 0.5 mg/ml after 24 hr Spodoptera litura 33.9 %
Antifeedant activity against Spodoptera litura third-instar larvae fed on compound pre-treated castor-oil plant leaves assessed as antifeedant rate at 1 mg/ml after 48 hr Spodoptera litura 53.0 %
Antifeedant activity against Spodoptera litura third-instar larvae fed on compound pre-treated castor-oil plant leaves assessed as antifeedant rate at 1 mg/ml after 24 hr Spodoptera litura 48.4 %
Insecticidal activity against Brontispa longissima fifth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality measured 48 hr after compound treatment Brontispa longissima 4.03 ug.mL-1
Insecticidal activity against Brontispa longissima fifth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality measured 24 hr after compound treatment Brontispa longissima 10.6 ug.mL-1
Insecticidal activity against Brontispa longissima fifth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 25 ug/ml measured 72 hr after compound treatment Brontispa longissima 86.67 %
Insecticidal activity against Brontispa longissima fifth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 25 ug/ml measured 48 hr after compound treatment Brontispa longissima 83.33 %
Insecticidal activity against Brontispa longissima fifth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 25 ug/ml measured 24 hr after compound treatment Brontispa longissima 80.0 %
Insecticidal activity against Brontispa longissima fifth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 25 ug/ml measured 12 hr after compound treatment Brontispa longissima 76.67 %
Insecticidal activity against Brontispa longissima fifth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 72 hr after compound treatment Brontispa longissima 100.0 %
Insecticidal activity against Brontispa longissima fifth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 48 hr after compound treatment Brontispa longissima 96.67 %
Insecticidal activity against Brontispa longissima fifth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 24 hr after compound treatment Brontispa longissima 96.67 %
Insecticidal activity against Brontispa longissima fifth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 12 hr after compound treatment Brontispa longissima 96.67 %
Insecticidal activity against Brontispa longissima fourth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 72 hr after compound treatment Brontispa longissima 0.0 %
Insecticidal activity against Brontispa longissima fourth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 48 hr after compound treatment Brontispa longissima 0.0 %
Insecticidal activity against Brontispa longissima fourth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 24 hr after compound treatment Brontispa longissima 0.0 %
Insecticidal activity against Brontispa longissima fourth-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 12 hr after compound treatment Brontispa longissima 0.0 %
Insecticidal activity against Brontispa longissima third-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 72 hr after compound treatment Brontispa longissima 14.29 %
Insecticidal activity against Brontispa longissima third-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 48 hr after compound treatment Brontispa longissima 7.14 %
Insecticidal activity against Brontispa longissima third-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 24 hr after compound treatment Brontispa longissima 7.14 %
Insecticidal activity against Brontispa longissima third-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 12 hr after compound treatment Brontispa longissima 3.57 %
Insecticidal activity against Brontispa longissima second-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 72 hr after compound treatment Brontispa longissima 23.33 %
Insecticidal activity against Brontispa longissima second-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 48 hr after compound treatment Brontispa longissima 16.67 %
Insecticidal activity against Brontispa longissima second-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 24 hr after compound treatment Brontispa longissima 6.67 %
Insecticidal activity against Brontispa longissima second-instar larvae fed on compound pre-treated Cocos nucifera L. leaves assessed as insect mortality at 50 ug/ml measured 12 hr after compound treatment Brontispa longissima 3.33 %

Cross References

Resources Reference
ChEMBL CHEMBL2272006
PubChem 23625712
CONTENTS