5-(Methylsulfanyl)pentyl-desulfoglucosinolate

Details

• Internal ID: 48034749-cb18-470a-bae4-8f17efd477f4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses > Desulfoglucosinolates
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-hydroxy-6-methylsulfanylhexanimidothioate
• SMILES (Canonical): CSCCCCCC(=NO)SC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CSCCCCC/C(=N\O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C13H25NO6S2/c1-21-6-4-2-3-5-9(14-19)22-13-12(18)11(17)10(16)8(7-15)20-13/h8,10-13,15-19H,2-7H2,1H3/b14-9+/t8-,10-,11+,12-,13+/m1/s1
• InChI Key: HKIBRYCZLMJRFT-KHXSHCKASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₅NO₆S₂
• Molecular Weight: 355.50 g/mol
• Exact Mass: 355.11232986 g/mol
• Topological Polar Surface Area (TPSA): 173.00 Ų
• XlogP: 0.40

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.66%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.57%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.11%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	90.90%	95.93%
CHEMBL3884	P31639	Sodium/glucose cotransporter 2	86.02%	94.31%
CHEMBL2581	P07339	Cathepsin D	83.32%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	83.30%	87.45%
CHEMBL3589	P55263	Adenosine kinase	80.70%	98.05%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 44237392
• LOTUS: LTS0108334
• wikiData: Q76545916