p-Hydroxybenzyl glucosinolate

Details

• Internal ID: beab4b81-6f09-49b1-a7b3-bec7eb78c699
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
• SMILES (Canonical): C1=CC(=CC=C1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C/C(=N\OS(=O)(=O)O)/SC2C(C(C(C(O2)CO)O)O)O)O
• InChI: InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+
• InChI Key: WWBNBPSEKLOHJU-XNTDXEJSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₉NO₁₀S₂
• Molecular Weight: 425.40 g/mol
• Exact Mass: 425.04503815 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: -0.60

Synonyms

• p-Hydroxybenzyl glucosinolate
• SCHEMBL19671007
• 1-Thio-b-D-glucopyranose 1-[4-hydroxy-N-(sulfooxy)benzeneethanimidate]

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	95.45%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	93.64%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.11%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.76%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.84%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.41%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.80%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.88%	86.92%
CHEMBL2179	P04062	Beta-glucocerebrosidase	87.80%	85.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.13%	94.45%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.72%	89.67%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.10%	83.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.80%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.50%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.55%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.79%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.03%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.88%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.21%	95.83%

Plants that contains it

• Brassica elongata
• Brassica juncea
• Brassica napus
• Lepidium meyenii
• Sinapis arvensis
• Strigosella africana

Cross-Links

• PubChem: 9573049
• LOTUS: LTS0134412
• wikiData: Q104253632