3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid

Details

• Internal ID: 42d611da-ccdf-4a1b-8199-57a254d1a072
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
• SMILES (Canonical): COC1=C(C=CC(=C1)CCC(=O)O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C16H22O9/c1-23-10-6-8(3-5-12(18)19)2-4-9(10)24-16-15(22)14(21)13(20)11(7-17)25-16/h2,4,6,11,13-17,20-22H,3,5,7H2,1H3,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1
• InChI Key: QNVLNFGKOGGHME-YMILTQATSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₉
• Molecular Weight: 358.34 g/mol
• Exact Mass: 358.12638228 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -1.30

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	98.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.15%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.03%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	93.88%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.26%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.70%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.30%	86.92%
CHEMBL220	P22303	Acetylcholinesterase	87.22%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.14%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.86%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.63%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.08%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.42%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.80%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.73%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.63%	94.73%

Plants that contains it

• Picea glauca

Cross-Links

• PubChem: 162855570
• LOTUS: LTS0179669
• wikiData: Q105224671