Phyto4Health

Phenethylisothiocyanate

Representations & DB's id
ChEBI: CHEBI:351346
ChEMBL: CHEMBL151649
PubChem: 16741
IUPAC: 2-isothiocyanatoethylbenzene
Standard InChI: InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
Standard InChI Key: IZJDOKYDEWTZSO-UHFFFAOYSA-N
SMILES: S=C=NCCc1ccccc1

Molecular propeties
AlogP: 2.33
Hydrogen bonds acceptors: 2
Hydrogen bonds donors: 0
Rotatable bonds: 3
Number of rings: 1
Molecular Weight: 163.05
Topological polar surface area: 44.4
Number of aromatic rings: 1
Fsp3: 0.222
Number of carbons: 9

Plant sources

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

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Others94 %Canalicular multispecific organic anion transporter 1Q92887
Ki9980 nMCytochrome P450 2E1P05181
Others-32 %Solute carrier organic anion transporter family member 2B1O94956
Others12.3 %Solute carrier organic anion transporter family member 1B3Q9NPD5
Others-16.4 %Solute carrier organic anion transporter family member 1B1Q9Y6L6
IC501600 nMMacrophage migration inhibitory factorP14174
IC5016000 nMMacrophage migration inhibitory factorP14174
Others64 %Cytochrome P450 2E1P05181
Others42 %Cytochrome P450 2E1P05181
Others26 %Cytochrome P450 2E1P05181
Others27 %Cytochrome P450 2E1P05181
Others100 %Cytochrome P450 2E1P05181
Others93 %Cytochrome P450 2E1P05181
Others85 %Cytochrome P450 2E1P05181
Others82 %Cytochrome P450 2E1P05181
Others12 Cytochrome P450 2E1P05181
Ki11000 nMCytochrome P450 2E1P05181
Ki1700 nMCytochrome P450 2A6P11509
Kd6200 nMCytochrome P450 2A6P11509
Kd430 nMCytochrome P450 2A13Q16696
Ki3800 nMCytochrome P450 2A13Q16696
EC50370 nMTransient receptor potential cation channel subfamily A member 1O75762
EC50180000 nMVanilloid receptorQ8NER1