Indolylglucosinolate

Details

• Internal ID: e0d4dfa2-e8da-4857-bef7-b36386818c86
• 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)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
• SMILES (Canonical): C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=CN2)C/C(=N\OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+/t11-,13-,14+,15-,16+/m1/s1
• InChI Key: DNDNWOWHUWNBCK-NMIPTCLMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀N₂O₉S₂
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.06102257 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: -0.10

Synonyms

• indolylmethyl glucosinolate
• indole glucosinolates
• indolyl glucosinolate
• indolylmethylglucosinolates
• SCHEMBL363589
• CHEMBL3140225
• CHEBI:24796
• [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.95%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.45%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.50%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.13%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.36%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.95%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	87.92%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.45%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.39%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.67%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.02%	94.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.23%	86.92%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 6537198
• LOTUS: LTS0035007
• wikiData: Q27109856