Capsaicin beta-D-Glucopyranoside

Details

• Internal ID: c61b8cb3-120c-45ec-bce2-32a9aa5e548d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (E)-N-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-8-methylnon-6-enamide
• SMILES (Canonical): CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC
• SMILES (Isomeric): CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC
• InChI: InChI=1S/C24H37NO8/c1-15(2)8-6-4-5-7-9-20(27)25-13-16-10-11-17(18(12-16)31-3)32-24-23(30)22(29)21(28)19(14-26)33-24/h6,8,10-12,15,19,21-24,26,28-30H,4-5,7,9,13-14H2,1-3H3,(H,25,27)/b8-6+/t19-,21-,22+,23-,24-/m1/s1
• InChI Key: HEYWYCJIIXVRPS-FDOPSVQKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₇NO₈
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.25191714 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 1.00

Synonyms

• 153409-16-6
• Capsaicin |A-D-glucopyranoside
• (E)-N-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-8-methylnon-6-enamide
• Capsaicinbeta-D-Glucopyranoside
• Capsaicin ??-D-glucopyranoside
• SCHEMBL17969654
• HY-N9452
• MFCD22124716
• AKOS040756883
• CS-0173733
• F82905

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
CHEMBL3060	Q9Y345	Glycine transporter 2	99.24%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.08%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.05%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.39%	96.09%
CHEMBL2535	P11166	Glucose transporter	94.90%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.31%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.56%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	92.28%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	89.83%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.73%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.00%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.94%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.36%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.95%	89.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.79%	92.88%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.76%	82.50%
CHEMBL4208	P20618	Proteasome component C5	80.70%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.33%	96.90%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 10027593
• LOTUS: LTS0151548
• wikiData: Q105027154