Phyto4Health

Benzyl Isothiocyanate

Representations & DB's id
ChEBI: CHEBI:17484
ChEMBL: CHEMBL55285
PubChem: 2346
IUPAC: isothiocyanatomethylbenzene
Standard InChI: InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
Standard InChI Key: MDKCFLQDBWCQCV-UHFFFAOYSA-N
SMILES: S=C=NCc1ccccc1

Molecular propeties
AlogP: 2.29
Hydrogen bonds acceptors: 2
Hydrogen bonds donors: 0
Rotatable bonds: 2
Number of rings: 1
Molecular Weight: 149.03
Topological polar surface area: 44.4
Number of aromatic rings: 1
Fsp3: 0.125
Number of carbons: 8

Plant sources

Part of plant Plant name Ref.
PlantBrassica juncea
PlantBrassica juncea
PlantBrassica juncea

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
EC5027542.29 nMTransient receptor potential cation channel subfamily A member 1O75762
EC5015488.17 nMTransient receptor potential cation channel subfamily A member 1O75762
EC5023988.33 nMTransient receptor potential cation channel subfamily A member 1O75762
EC5010964.78 nMTransient receptor potential cation channel subfamily A member 1O75762
Potency2818.4 nMAldehyde dehydrogenase 1A1P00352
Potency31622.8 nM15-hydroxyprostaglandin dehydrogenase [NAD+]P15428
Potency25118.9 nMCytochrome P450 3A4P08684
Potency25118.9 nMCytochrome P450 3A4P08684
IC50540 nMMacrophage migration inhibitory factorP14174
IC50530 nMMacrophage migration inhibitory factorP14174
EC50250 nMTransient receptor potential cation channel subfamily A member 1O75762
EC50223000 nMVanilloid receptorQ8NER1