Phenethyl glucosinolate potassium salt

Details

• Internal ID: c0857c82-6e78-4edc-9ed7-5a2401c6cbc2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-phenyl-N-sulfooxypropanimidothioate
• SMILES (Canonical): C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CC/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1
• InChI Key: CKIJIGYDFNXSET-MFIRQCQASA-N
• Popularity: 27 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO₉S₂
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.06577359 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 0.10

Synonyms

• PHENETHYL GLUCOSINOLATE POTASSIUM SALT
• 499-30-9
• SCHEMBL887122
• 499-30-9 (non-salt)

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.88%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	93.13%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	90.92%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.56%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.61%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.75%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.73%	86.92%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.38%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.34%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.62%	95.89%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 9548618
• LOTUS: LTS0196624
• wikiData: Q412097