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name Structure Reference Source Properties Activities Metabolism

3-Isothiocyanato-1-propene

AlkaPlorer ID: AK003726

Synonym: Allyl isothiocyanate, Allyl mustard oil, Carbospol, Mustard oil, Allyspol 75EC, FEMA 2034

IUPAC Name: 3-isothiocyanatoprop-1-ene

Structure

SMILES: C=CCN=C=S

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InChI: InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

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InChIKey: ZOJBYZNEUISWFT-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Sinapis alba Sinapis Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Streptomyces pentaticus Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Eritrichium sericeum Eritrichium Boraginaceae Boraginales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Olea europaea Olea Oleaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Syzygium aromaticum Syzygium Myrtaceae Myrtales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Allium chinense Allium Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Lobophytum schoedei Lobophytum Alcyoniidae Malacalcyonacea Anthozoa Cnidaria Metazoa Eukaryota
Brassica juncea Brassica Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Allium macrostemon Allium Amaryllidaceae Asparagales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota
Streptomyces argenteolus Streptomyces Streptomycetaceae Kitasatosporales Actinomycetes Actinomycetota None Bacteria
Anemone tomentosa Anemone Ranunculaceae Ranunculales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Chrysosplenium americanum Chrysosplenium Saxifragaceae Saxifragales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Armoracia rusticana Armoracia Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Descurainia sophia Descurainia Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Sabia japonica Sabia Sabiaceae Proteales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Brassica oleracea Brassica Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Colpomenia sinuosa Colpomenia Scytosiphonaceae Ectocarpales Phaeophyceae None None Eukaryota
Capsella bursa-pastoris Capsella Brassicaceae Brassicales Magnoliopsida Streptophyta Viridiplantae Eukaryota
Bohadschia vitiensis Bohadschia Holothuriidae Aspidochirotida Holothuroidea Echinodermata Metazoa Eukaryota

Properties Information

Molecule Weight: 99.158

TPSA？: 12.36

MolLogP？: 1.2752

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cyperus iria Cyperus iria Activity 32.59 % 10.3390/molecules171012187
Dactylis glomerata Dactylis glomerata Activity 40.12 % 10.3390/molecules171012187
Echinochloa crus-galli Echinochloa crus-galli Activity 25.86 % 10.3390/molecules171012187
Homo sapiens Bile acid receptor FXR Potency 3981.1 nM None
Homo sapiens Cellular tumor antigen p53 Activity nan None 10.1021/jm101199t
Homo sapiens Cytochrome P450 3A4 Potency 39810.7 nM None
Homo sapiens Histone acetyltransferase GCN5 Potency 39810.7 nM None
Homo sapiens LoVo IC50 21200.0 nM 10.1016/j.ejmech.2017.03.028
Homo sapiens Macrophage migration inhibitory factor IC50 250.0 nM 10.1016/j.ejmech.2015.02.012
Homo sapiens Macrophage migration inhibitory factor IC50 1100.0 nM 10.1016/j.ejmech.2015.02.012
Homo sapiens Monoamine oxidase A FC 1.0 None 10.1016/j.ejmech.2013.07.005
Homo sapiens Monoamine oxidase B FC 0.98 None 10.1016/j.ejmech.2013.07.005
Homo sapiens Monoamine oxidase B FC 1.0 None 10.1016/j.ejmech.2013.07.005
Homo sapiens Protein-tyrosine phosphatase 1B Inhibition nan % 10.1016/j.bmcl.2015.08.065
Homo sapiens Protein-tyrosine phosphatase 1B K 2.3 10'-4/s 10.1016/j.bmcl.2015.08.065
Homo sapiens Protein-tyrosine phosphatase 1B K 2.3 /M/s 10.1016/j.bmcl.2015.08.065
Homo sapiens Protein-tyrosine phosphatase 1B K 2.7 /M/s 10.1016/j.bmcl.2015.08.065
Homo sapiens Protein-tyrosine phosphatase 1B K 8.3 10'-5/s 10.1016/j.bmcl.2015.08.065
Homo sapiens Protein-tyrosine phosphatase 2C Inhibition nan % 10.1016/j.bmcl.2015.08.065
Homo sapiens Protein-tyrosine phosphatase 2C Kapp 9.0 /M/s 10.1016/j.bmcl.2015.08.065
Homo sapiens Protein-tyrosine phosphatase 2C Kapp 16.0 /M/s 10.1016/j.bmcl.2015.08.065
Homo sapiens Thyroid stimulating hormone receptor Potency 39810.7 nM None
Homo sapiens Transient receptor potential cation channel subfamily A member 1 Activity 10.0 uM 10.1038/nchembio0705-85
Homo sapiens Transient receptor potential cation channel subfamily A member 1 Activity nan None 10.1016/j.ejmech.2019.02.074
Homo sapiens Transient receptor potential cation channel subfamily A member 1 Activity nan None 10.1021/acs.jmedchem.1c01579
Homo sapiens Transient receptor potential cation channel subfamily A member 1 Activity nan None 10.1021/acs.jnatprod.5b00272
Homo sapiens Transient receptor potential cation channel subfamily A member 1 Activity nan None 10.1021/acs.jnatprod.5b00396
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 398.0 nM 10.1021/jm100477n
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 500.0 nM 10.1021/np400885u
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 580.0 nM 10.1021/acs.jnatprod.5b00272
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 1120.0 nM 10.1016/j.bmcl.2011.06.035
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 1900.0 nM 10.1021/jm100062h
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 3900.0 nM 10.1021/acs.jnatprod.5b00396
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 4000.0 nM 10.1016/j.ejmech.2019.02.074
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 4365.16 nM 10.1016/j.ejmech.2019.02.074
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 5754.4 nM 10.1021/jm100477n
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 8120.0 nM 10.1016/j.bmcl.2020.127142
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 10471.29 nM 10.1021/jm100477n
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 12022.64 nM 10.1021/jm100477n
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 22387.21 nM 10.1021/jm100477n
Homo sapiens Transient receptor potential cation channel subfamily A member 1 EC50 33500.0 nM 10.1038/nature05544
Homo sapiens Transient receptor potential cation channel subfamily A member 1 max activation 97.0 % 10.1021/acs.jnatprod.5b00272
Homo sapiens Vanilloid receptor Activity nan None 10.1021/acs.jnatprod.5b00272
Homo sapiens Vanilloid receptor EC50 160000.0 nM 10.1021/acs.jnatprod.5b00272
Homo sapiens Vanilloid receptor max activation 25.0 % 10.1021/acs.jnatprod.5b00272
Meloidogyne javanica Meloidogyne javanica Activity nan None 10.1016/j.cropro.2010.09.004
Meloidogyne javanica Meloidogyne javanica Inhibition nan % 10.1016/j.cropro.2010.09.004
Meloidogyne javanica Meloidogyne javanica LC50 2.76 ug.mL-1 10.1016/j.cropro.2010.09.004
Meloidogyne javanica Meloidogyne javanica LC90 4.94 ug ml-1 10.1016/j.cropro.2010.09.004
Meloidogyne javanica Meloidogyne javanica LD50 0.49 ml 10.1016/j.cropro.2010.09.004
Meloidogyne javanica Meloidogyne javanica mortality 70.12 % 10.1016/j.cropro.2010.09.004
Meloidogyne javanica Meloidogyne javanica mortality 90.53 % 10.1016/j.cropro.2010.09.004
Mus musculus Transient receptor potential cation channel subfamily A member 1 Activity nan None 10.1021/acs.jnatprod.5b00396
Mus musculus Transient receptor potential cation channel subfamily A member 1 Activity nan None 10.1038/nature05544
Mus musculus Transient receptor potential cation channel subfamily A member 1 EC50 22000.0 nM 10.1016/j.ejmech.2019.02.074
Mus musculus Transient receptor potential cation channel subfamily M member 8 Activity nan None 10.1021/acs.jnatprod.5b00272
Mycobacterium avium Mycobacterium avium MIC nan None 10.1016/j.bmcl.2007.02.024
Mycobacterium tuberculosis Mycobacterium tuberculosis MIC 800.0 ug.mL-1 10.1016/j.bmcl.2007.02.024
Plodia interpunctella Plodia interpunctella LC50 2.2 uL/L 10.1016/j.cropro.2011.11.010
Plodia interpunctella Plodia interpunctella LC50 2.3 uL/L 10.1016/j.cropro.2011.11.010
Plodia interpunctella Plodia interpunctella LC50 3.5 uL/L 10.1016/j.cropro.2011.11.010
Plodia interpunctella Plodia interpunctella LC50 3.7 uL/L 10.1016/j.cropro.2011.11.010
Plodia interpunctella Plodia interpunctella LC95 4.1 uL/L 10.1016/j.cropro.2011.11.010
Plodia interpunctella Plodia interpunctella LC95 5.0 uL/L 10.1016/j.cropro.2011.11.010
Plodia interpunctella Plodia interpunctella LC95 7.7 uL/L 10.1016/j.cropro.2011.11.010
Plodia interpunctella Plodia interpunctella LC95 8.7 uL/L 10.1016/j.cropro.2011.11.010
Rattus norvegicus Transient receptor potential cation channel subfamily A member 1 Activity nan None 10.1016/j.bmcl.2017.05.025
Rattus norvegicus Transient receptor potential cation channel subfamily A member 1 EC50 2000.0 nM 10.1016/j.bmcl.2015.01.039
Rattus norvegicus Transient receptor potential cation channel subfamily A member 1 EC50 2500.0 nM 10.1016/j.bmcl.2011.12.113
Rattus norvegicus Transient receptor potential cation channel subfamily A member 1 EC50 5813.0 nM 10.1016/j.bmcl.2011.06.035
Rattus norvegicus Transient receptor potential cation channel subfamily A member 1 Efficacy 38.9 % 10.1016/j.bmcl.2015.01.039
Rattus norvegicus Transient receptor potential cation channel subfamily A member 1 Efficacy 41.8 % 10.1016/j.bmcl.2011.12.113
Rattus norvegicus Transient receptor potential cation channel subfamily A member 1 IC50 85900.0 nM 10.1016/j.bmcl.2015.01.039
Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 71500.0 nM 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 1060000.0 nM 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum EC50 nan None 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI 32.0 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI 37.7 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI 45.5 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI 45.7 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI 50.7 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI 77.0 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI 87.0 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum GI 100.0 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition 0.0 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition 60.0 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition 67.5 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition 75.0 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition 76.7 % 10.1002/ps.2126
Sclerotinia sclerotiorum Sclerotinia sclerotiorum Inhibition 81.7 % 10.1002/ps.2126
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 24.02 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.03 % 10.6019/CHEMBL4495565
Sitophilus oryzae Sitophilus oryzae LC50 2.0 uL/L 10.1016/j.cropro.2011.11.010
Sitophilus oryzae Sitophilus oryzae LC50 2.2 uL/L 10.1016/j.cropro.2011.11.010
Sitophilus oryzae Sitophilus oryzae LC50 2.6 uL/L 10.1016/j.cropro.2011.11.010
Sitophilus oryzae Sitophilus oryzae LC50 2.7 uL/L 10.1016/j.cropro.2011.11.010
Sitophilus oryzae Sitophilus oryzae LC95 3.4 uL/L 10.1016/j.cropro.2011.11.010
Sitophilus oryzae Sitophilus oryzae LC95 3.7 uL/L 10.1016/j.cropro.2011.11.010
Sitophilus oryzae Sitophilus oryzae LC95 4.2 uL/L 10.1016/j.cropro.2011.11.010
Sitophilus oryzae Sitophilus oryzae LC95 4.7 uL/L 10.1016/j.cropro.2011.11.010
Sitophilus oryzae Sitophilus oryzae mortality 100.0 % 10.1016/j.cropro.2011.11.010
Staphylococcus aureus Staphylococcus aureus MIC 800.0 ug.mL-1 10.1016/j.bmcl.2007.02.024
Staphylococcus aureus Staphylococcus aureus MIC nan None 10.1016/j.bmcl.2007.02.024
Tribolium confusum Tribolium confusum Activity nan None 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC50 3.7 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC50 4.2 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC50 4.7 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC50 5.5 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC50 7.1 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC50 7.3 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC95 6.6 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC95 7.8 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC95 9.3 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC95 9.5 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC95 9.9 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC95 12.8 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC95 14.1 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum LC95 14.7 uL/L 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum mortality 48.0 % 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum mortality 70.0 % 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum mortality 93.0 % 10.1016/j.cropro.2011.11.010
Tribolium confusum Tribolium confusum mortality 100.0 % 10.1016/j.cropro.2011.11.010
Trifolium repens Trifolium repens Activity 13.33 % 10.3390/molecules171012187
None ADMET Activity nan None 10.1021/acs.jnatprod.5b00272
None Molecular identity unknown Potency 74978.0 nM None
None No relevant target Stability nan % 10.1016/j.bmcl.2015.08.065
None Unchecked Activity nan None 10.1021/acs.jnatprod.5b00396
None Unchecked IC50 29300.0 nM 10.1016/j.ejmech.2017.03.028

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT001765 C=CC/C([S-])=N/OS(=O)(=O)O>>C=CCN=C=S RXN-18220
AKRT001837 C=CCN=C=S.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O>>C=CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MNXR131604