Phyto4Health

Allyl Isothiocyanate

Representations & DB's id
ChEBI: CHEBI:73224
ChEMBL: CHEMBL233248
PubChem: 5971
IUPAC: 3-isothiocyanatoprop-1-ene
Standard InChI: InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
Standard InChI Key: ZOJBYZNEUISWFT-UHFFFAOYSA-N
SMILES: C=CCN=C=S

Molecular propeties
AlogP: 1.28
Hydrogen bonds acceptors: 2
Hydrogen bonds donors: 0
Rotatable bonds: 2
Number of rings: 0
Molecular Weight: 99.01
Topological polar surface area: 44.4
Number of aromatic rings: 0
Fsp3: 0.25
Number of carbons: 4

Plant sources

Part of plant Plant name Ref.
PlantBrassica juncea
PlantBrassica juncea
PlantBrassica juncea
PlantBrassica juncea
PlantCapsella bursa-pastoris

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
EC50398 nMTransient receptor potential cation channel subfamily A member 1O75762
EC5022387.21 nMTransient receptor potential cation channel subfamily A member 1O75762
EC5012022.64 nMTransient receptor potential cation channel subfamily A member 1O75762
EC5010471.29 nMTransient receptor potential cation channel subfamily A member 1O75762
EC505754.4 nMTransient receptor potential cation channel subfamily A member 1O75762
Potency39810.7 nMThyroid stimulating hormone receptorP16473
Potency39810.7 nMThyroid stimulating hormone receptorP16473
Potency39810.7 nMCytochrome P450 3A4P08684
Potency39810.7 nMCytochrome P450 3A4P08684
Potency39810.7 nMHistone acetyltransferase GCN5Q92830
EC501120 nMTransient receptor potential cation channel subfamily A member 1O75762
Others0.98 Monoamine oxidase BP27338
Others1 Monoamine oxidase AP21397
Others1 Monoamine oxidase BP27338
Others1 Monoamine oxidase AP21397
EC50500 nMTransient receptor potential cation channel subfamily A member 1O75762
IC50250 nMMacrophage migration inhibitory factorP14174
IC501100 nMMacrophage migration inhibitory factorP14174
EC50580 nMTransient receptor potential cation channel subfamily A member 1O75762
EC50160000 nMVanilloid receptorQ8NER1