((2'R,3A'R,4'R,5'R)-3A',4'-DIMETHYL-4-METHYLENE-2-OXODECAHYDRO-2H-SPIRO[FURAN-3,2'-INDENE]-5'-YL)2-METHYLBUT-2-ENOATE

/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 FJDDYDAPZXSWAP-ZWQIZNORSA-N
Smiles C\C=C(\C)/C(=O)O[C@@H]1CC[C@@H]2C[C@@]3(C[C@]2(C)[C@H]1C)C(=C)COC3=O
InChI
InChI=1S/C20H28O4/c1-6-12(2)17(21)24-16-8-7-15-9-20(11-19(15,5)14(16)4)13(3)10-23-18(20)22/h6,14-16H,3,7-11H2,1-2,4-5H3/b12-6-/t14-,15+,16+,19+,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28O4
Molecular Weight 332.43
AlogP 4.15
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Antitermite activity against greater than third-instar stage of Coptotermes formosanus workers/1 soldier in compound-pretreated filter paper assessed as filter paper consumption at 0.5% at 26 degC after 21 days (Rvb = 41.4 +/-5.6 mg) Coptotermes formosanus 40.0 mg
Antitermite activity against greater than third-instar stage of Coptotermes formosanus workers/1 soldier in compound-pretreated filter paper assessed as mortality at 0.5% at 26 degC after 21 days (Rvb = 3.8 +/-4.8%) Coptotermes formosanus 2.5 %
Antitermite activity against greater than third-instar stage of Coptotermes formosanus workers/1 soldier in compound-pretreated filter paper assessed as mortality at 0.5% at 26 degC after 13 days (Rvb = 3.8 +/-4.8%) Coptotermes formosanus 2.5 %
Antitermite activity against greater than third-instar stage of Coptotermes formosanus workers/1 soldier in compound-pretreated filter paper assessed as mortality at 0.5% at 26 degC after 6 days (Rvb = 2.5 +/-5%) Coptotermes formosanus 2.5 %
Antitermite activity against greater than third-instar stage of Coptotermes formosanus workers/1 soldier in compound-pretreated filter paper assessed as mortality at 0.5% at 26 degC after 1 day (Rvb = 0%) Coptotermes formosanus 0.0 %
Phytotoxic activity against three-frond Lemna paucicostata colonies assessed as growth inhibition at 100 uM after 4 days Lemna paucicostata None
Phytotoxic activity against Lactuca sativa (lettuce) seeds assessed as inhibition of germination at 1 uM at 26 degC measured 7 days post-drug dose Lactuca sativa None
Phytotoxic activity against Lactuca sativa (lettuce) seeds assessed as inhibition of germination at 100 uM at 26 degC measured 7 days post-drug dose Lactuca sativa None
Phytotoxic activity against Lactuca sativa (lettuce) seeds assessed as inhibition of germination at 10 uM at 26 degC measured 7 days post-drug dose Lactuca sativa None
Phytotoxic activity against Agrostis stolonifera seeds assessed as inhibition of germination at 1 uM at 26 degC measured 12 days post-drug dose Agrostis stolonifera None
Phytotoxic activity against Agrostis stolonifera seeds assessed as inhibition of germination at 100 uM at 26 degC measured 12 days post-drug dose Agrostis stolonifera None
Phytotoxic activity against Agrostis stolonifera seeds assessed as inhibition of germination at 10 uM at 26 degC measured 12 days post-drug dose Agrostis stolonifera None

Cross References

Resources Reference
ChEMBL CHEMBL2252626
PubChem 76326384
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