Sulforaphane

Details

• Internal ID: c992fb90-6e5b-475b-9a16-94ab8cb6e12a
• Taxonomy: Organosulfur compounds > Sulfoxides
• IUPAC Name: 1-isothiocyanato-4-methylsulfinylbutane
• SMILES (Canonical): CS(=O)CCCCN=C=S
• SMILES (Isomeric): CS(=O)CCCCN=C=S
• InChI: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
• InChI Key: SUVMJBTUFCVSAD-UHFFFAOYSA-N
• Popularity: 4,065 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NOS₂
• Molecular Weight: 177.30 g/mol
• Exact Mass: 177.02820632 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 1.40

Synonyms

• 4478-93-7
• DL-Sulforaphane
• 1-Isothiocyanato-4-(methylsulfinyl)butane
• Sulforafan
• D,L-Sulforaphane
• 1-Isothiocyanato-4-(methylsulfinyl)-butane
• 1-isothiocyanato-4-methylsulfinylbutane
• Butane, 1-isothiocyanato-4-(methylsulfinyl)-
• C6H11NOS2
• CCRIS 7221
• (+/-)-sulforaphane
• CHEBI:47807
• UNII-41684WL1GL
• 41684WL1GL
• 4-(Methylsulfinyl)Butyl Isothiocyanate
• NSC-749790
• (S)-1-Isothiocyanato-4-(methylsulfinyl)butane
• R,S-Sulforaphane
• Sulphoraphane
• SFN
• Sulforathane
• S)-Sulforaphane
• CHEMBL48802
• methylsulfoxybutylisothiocyanate
• SCHEMBL105202
• GTPL6569
• DTXSID8036732
• SULFORAPHANE, (+/-)-
• HMS3746M17
• 4-methylsulphinylbutyl glucosinolate
• BCP31547
• 4-Methylsulfinyl butyl isothiocyanate
• BDBM50073654
• MFCD00198068
• NSC749790
• s5771
• 4-isothiocyanatobutyl methyl sulfoxide
• AKOS006282481
• CS-7809
• NSC 749790
• 4-(Methylsulfinyl)-butyl isothiocyanate
• SULFORAPHANE (+/-)-FORM [MI]
• 1-isothiocyanato-4-methylsulfinyl-butane
• AC-34421
• HY-13755
• LS-45925
• 1-Isothiocyanato-4-(methylsulfinyl)butane #
• FT-0674748
• FT-0674749
• FT-0674750
• FT-0674751
• U0142
• F17072
• A912495
• Q424489
• DL-Sulforaphane, >=90% (HPLC), synthetic, liquid
• Q-100160
• BRD-A58955223-001-02-0
• ISOTHIOCYANIC ACID, 4-(METHYLSULFINYL)BUTYL ESTER
• Z1198151975
• (R)-Sulforaphane;(-)-Sulforaphane;4-Methylsulfinylbutyl isothiocyanate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	9000 nM	IC50	PMID: 27135370
CHEMBL2085	P14174	Macrophage migration inhibitory factor	2200 nM; 11000 nM	IC50; IC50	PMID: 25743213; PMID: 25743213
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	19080 nM	EC50	PMID: 24053646

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.78%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.86%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.91%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.21%	96.95%

Plants that contains it

• Arabidopsis thaliana
• Brassica oleracea
• Codonopsis pilosula
• Lepidium draba
• Raphanus raphanistrum subsp. sativus

Cross-Links

• PubChem: 5350
• NPASS: NPC292366
• ChEMBL: CHEMBL48802
• LOTUS: LTS0172679
• wikiData: Q424489