Glucobrassicanapin

Details

• Internal ID: 3b16233b-a1c5-4257-9042-ea1adff3c13d
• 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] (1Z)-N-sulfooxyhex-5-enimidothioate
• SMILES (Canonical): C=CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C=CCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
• InChI Key: XMJFVIGTHMOGNZ-AHMUMSBHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₁NO₉S₂
• Molecular Weight: 387.40 g/mol
• Exact Mass: 387.06577359 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: -0.40

Synonyms

• 19041-10-2
• 4-Pentenyl glucosinolate
• CHEBI:79318
• Glucobrassicanapin , HPLC Grade
• [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyhex-5-enimidothioate
• 1-S-[(1Z)-N-(sulfooxy)hex-5-enimidoyl]-1-thio-beta-D-glucopyranose

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
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.80%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	93.54%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.72%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.42%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.47%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.56%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.53%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.52%	99.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.39%	92.32%
CHEMBL2581	P07339	Cathepsin D	84.11%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.10%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.98%	96.95%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.49%	92.38%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.69%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.37%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.66%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.33%	95.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.23%	85.31%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 5485207
• LOTUS: LTS0190607
• wikiData: Q105331143