Detailed information for compound 566332

Basic information

Technical information
  • TDR Targets ID: 566332
  • Name: 5-[2-(2-butoxyethoxy)ethoxymethyl]-6-propyl-1 ,3-benzodioxole
  • MW: 338.439 | Formula: C19H30O5
  • H donors: 0 H acceptors: 0 LogP: 3.68 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOCCOCCOCc1cc2OCOc2cc1CCC
  • InChi: 1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3
  • InChiKey: FIPWRIJSWJWJAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • Piperonyl Butoxide
  • resmethrin
  • 12750-92-4
  • 51-03-6
  • 63993-73-7
  • BRN 0288063
  • Butoxide
  • Butoxide (synergist)
  • Butyl-carbityl (6-propylpiperonyl) ether
  • CCRIS 522
  • Caswell No. 670
  • EINECS 200-076-7
  • EPA Pesticide Chemical Code 067501
  • HSDB 1755
  • NSC 8401
  • Nusyn-noxfish
  • Piperonyl butoxide [BAN]
  • Piperonyl butoxide [BSI:ISO]
  • Piperonyl butoxide, technical
  • Piperonyl butoxyde [ISO-French]
  • Scourge
  • Toluene, alpha-(2-(2-butoxyethoxy)ethoxy)-4,5-(methylenedioxy)-2-propyl-
  • alpha-(2-(2-Butoxyethoxy)ethoxy)-4,5-methylenedioxy-2-propyltoluene
  • alpha-(2-(2-n-Butoxyethoxy)-ethoxy)-4,5-methylenedioxy-2-propyltoluene
  • CHEBI:32687
  • alpha-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyltoluene
  • 1,3-Benzodioxole, 5-((2-(2-butoxyethoxy)ethoxy)methyl)-6-propyl-, mixt. with petroleum distillates and pyrethrins
  • 5-propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxole
  • ZINC03875342
  • PS100_SUPELCO
  • 45626_RIEDEL
  • Raid
  • 5-{[(2-{[2-(butyloxy)ethyl]oxy}ethyl)oxy]methyl}-6-propyl-1,3-benzodioxole
  • (3,4-Methylenedioxy-6-propylbenzyl) (butyl) diethylene glicol ether
  • (Butylcarbityl)(6-propylpiperonyl) ether 80% and related compounds 20%
  • .alpha.-[2-(2-N-Butoxyethoxy)-ethoxy]-4,5-methylenedioxy-2-propyltoluene
  • .alpha.[2-(2-Butoxyethoxy)ethoxy]-4,5-methylenedioxy-2-propyltoluene
  • 1,3-Benzodioxole, 5-[[2-(2-butoxyethoxy)ethoxy]methyl]-6-propyl-
  • 3,4-Methylendioxy-6-propylbenzyl-N-butyl-diaethylenglykolaether
  • 3,4-Methylenedioxy-6-propylbenzyl N-butyl diethyleneglycol ether
  • 5-Propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxol
  • 5-[[2-(2-Butoxyethoxy)ethoxy]methyl]-6-propyl-1,3-benzodioxole
  • 6-(Propylpiperonyl)butylcarbityl ether
  • 6-Propylpiperonyl butyl diethylene glycol ether
  • Butacide
  • Butocide
  • Butyl carbitol 6-propylpiperonyl ether
  • Butylcarbityl (6-propylpiperonyl) ether
  • ENT 14,250
  • Ethanol butoxide
  • FMC 5273
  • NCI-C02813
  • NIA 5273
  • NSC8401
  • Pyrenone 606
  • Toluene, .alpha.-[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyl-
  • Toluene, .alpha.[2-(2-butoxyethoxy)ethoxy]-4,5-(methylenedioxy)-2-propyl-
  • WLN: T56 BO DO CHJ G3 H1O2O2O4
  • 2-(2-Butoxyethoxy)ethyl (6-propylpiperonyl) ether
  • 291102_ALDRICH
  • 4,5-Methylenedioxy-2-propylbenzyldiethyleneglycol butyl ether
  • Piperonylbutoxide
  • (3,4-methylenedioxy-6-propylbenzyl) (butyl) diethylene glycol ether
  • NCGC00090874-02
  • 80850_FLUKA
  • 5-{[2-(2-butoxyethoxy)ethoxy]methyl}-6-propyl-1,3-benzodioxole
  • ST075004
  • Piperonyl butoxide in solvent
  • NCGC00090874-01
  • (Butylcarbityl)(6-propylpiperonyl)ether
  • 1,3-Benzodioxole, 5-((2-(2-butoxyethoxy)ethoxy)methyl)-6-propyl-
  • 2-(2-Butoxyethoxy)ethyl 6-propylpiperonyl ether
  • 3,4-Methylendioxy-6-propylbenzyl-n-butyl-diaethylenglykolaether [German]
  • 3,4-Methylenedioxy-6-propylbenzyl n-butyldiethyleneglycol ether
  • 3,4-Methylenedioxy-6-propylbenzyl-n-butyl-diaethylenglykolaether [German]
  • 4-19-00-00779 (Beilstein Handbook Reference)
  • 5-((2-(2-Butoxyethoxy)ethoxy)methyl)-6-propyl-1,3-benzodioxole
  • 5-(2-(2-Butoxyethoxy)ethoxymethyl)-6-propyl-1,3-benzodioxole
  • 5-Propyl-4-(2,5,8-trioxa-dodecyl)-1,3-benzodioxol [German]
  • 6-(Propylpiperonyl)-butyl carbityl ether
  • AI3-14250
  • Anvil 10+10 ULV
  • Anvil 2+2 ULV

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL No references
Homo sapiens androgen receptor Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0026 0.2071 0.4126
Schistosoma mansoni hypothetical protein 0.0016 0.0871 0.1084
Brugia malayi Receptor family ligand binding region containing protein 0.0026 0.2071 0.4126
Loa Loa (eye worm) glutamate receptor 0.004 0.382 0.761
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0671 1
Brugia malayi Death domain containing protein 0.0017 0.0987 0.1965
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0671 0.1336
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0016 0.0871 0.1736
Loa Loa (eye worm) glutamate receptor 0.0026 0.2071 0.4126
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8035 1
Brugia malayi Protein kinase domain containing protein 0.0017 0.0987 0.1965
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0018 0.1005 0.1251
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.8035 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0017 0.0987 0.1965
Brugia malayi metabotropic glutamate receptor type 2 0.0049 0.502 1
Brugia malayi Cytochrome P450 family protein 0.0015 0.0671 0.1336
Loa Loa (eye worm) hypothetical protein 0.0026 0.2071 0.4126
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.8035 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.502 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.8035 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.8035 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0026 0.2071 0.4126
Echinococcus granulosus Ankyrin 0.0018 0.1005 0.1005
Loa Loa (eye worm) hypothetical protein 0.0018 0.1005 0.2002
Brugia malayi Uncoordinated protein 44 0.0017 0.0987 0.1965
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0016 0.0871 0.1736
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.8035 0.8035
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0017 0.0987 0.0987
Trypanosoma cruzi cytochrome P450, putative 0.0015 0.0671 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0871 0.1736
Echinococcus granulosus death domain containing protein 0.0017 0.0987 0.0987
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.8035 1
Onchocerca volvulus Poor gastrulation protein homolog 0.0016 0.0871 0.8832
Echinococcus granulosus metabotropic glutamate receptor 5 0.0049 0.502 0.502
Echinococcus multilocularis GPCR, family 3, C terminal 0.0016 0.0871 0.0871
Echinococcus multilocularis netrin receptor unc 5 0.0017 0.0987 0.0987
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0016 0.0871 0.8832
Echinococcus granulosus netrin receptor unc 5 0.0017 0.0987 0.0987
Loa Loa (eye worm) hypothetical protein 0.0011 0.0133 0.0264
Schistosoma mansoni netrin receptor unc5 0.0017 0.0987 0.1228
Schistosoma mansoni metabotropic glutamate receptor 0.0049 0.502 0.6248
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8035 1
Echinococcus multilocularis Ankyrin 0.0018 0.1005 0.1005
Schistosoma mansoni ankyrin 23/unc44 0.0017 0.0987 0.1228
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0671 0.1336
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0017 0.0987 0.1965
Onchocerca volvulus Netrin receptor homolog 0.0017 0.0987 1
Entamoeba histolytica hypothetical protein 0.001 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0671 0.1336
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.8035 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0089 1 1
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0026 0.2071 0.4126
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0017 0.0987 0.0987
Trypanosoma brucei cytochrome P450, putative 0.0015 0.0671 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.0987 0.1228
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0049 0.502 0.502
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.004 0.382 0.4755
Echinococcus granulosus GPCR family 3 C terminal 0.0016 0.0871 0.0871
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.8035 0.8035
Brugia malayi Cytochrome P450 family protein 0.0015 0.0671 0.1336
Loa Loa (eye worm) hypothetical protein 0.0017 0.0987 0.1965
Leishmania major cytochrome p450-like protein 0.0015 0.0671 0.0835

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3000 nM null BINDINGDB. No reference
IC50 (binding) = 3000 nM In vitro CYP3A4 Inhibition Assay BINDINGDB. No reference
Potency (functional) 0.2484 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 0.5012 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 0.5012 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) 9.77 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 13.8006 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.7101 uM PubChem BioAssay. qHTS assay for small molecule antagonists of the retinoid-related orphan receptor gamma (ROR-gamma) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of the Human hERG Channel Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS assay for small molecule activators of the rat pregnane X receptor (rPXR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 49.1509 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of peroxisome proliferator-activated receptor delta signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 55.6071 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

5 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.