myxotyroside B

Details

• Internal ID: 27ca4ba6-1526-4144-8b16-7957598c1224
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (Z)-N-[(Z)-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]ethenyl]hexadec-2-enamide
• SMILES (Canonical): CCCCCCCCCCCCCC=CC(=O)NC=CC1=CC=C(C=C1)OC2C(C(C(C(O2)C)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCC/C=C\C(=O)N/C=C\C1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O
• InChI: InChI=1S/C30H47NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(32)31-22-21-24-17-19-25(20-18-24)37-30-29(35)28(34)27(33)23(2)36-30/h15-23,27-30,33-35H,3-14H2,1-2H3,(H,31,32)/b16-15-,22-21-/t23-,27-,28+,29+,30-/m0/s1
• InChI Key: GGZPHYAJMQANDM-JNUMMFPKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₇NO₆
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.34033822 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 7.10

Synonyms

• (Z)-N-[(Z)-2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]ethenyl]hexadec-2-enamide
• (Z)-N-((Z)-2-(4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl)ethenyl)hexadec-2-enamide
• RefChem:160535
• CHEMBL562367
• CHEBI:212335

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	98.10%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.38%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.96%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.03%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.58%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.43%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	93.41%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.71%	89.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.84%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.79%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.36%	90.71%
CHEMBL4208	P20618	Proteasome component C5	81.12%	90.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.09%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.54%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25210011
• LOTUS: LTS0058524
• wikiData: Q105008391