[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3-methoxybenzoate

Details

• Internal ID: f0e49c0f-c57b-449f-8592-f45fc712c031
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-3-methoxybenzoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C(=O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O
• InChI: InChI=1S/C19H26O13/c1-28-10-4-8(2-3-9(10)22)16(26)32-17-14(13(24)12(23)11(5-20)30-17)31-18-15(25)19(27,6-21)7-29-18/h2-4,11-15,17-18,20-25,27H,5-7H2,1H3/t11-,12-,13+,14-,15+,17+,18+,19-/m1/s1
• InChI Key: QFNMZWPDJNEENQ-VAVDVLCISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₁₃
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.13734088 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -2.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.56%	96.09%
CHEMBL4208	P20618	Proteasome component C5	92.16%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.79%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.65%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.58%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.82%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.78%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.69%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.96%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.54%	95.89%
CHEMBL2581	P07339	Cathepsin D	87.87%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.57%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.19%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.95%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.05%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	83.64%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.27%	95.83%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.91%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.25%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.27%	98.75%
CHEMBL3194	P02766	Transthyretin	81.09%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.01%	96.90%
CHEMBL226	P30542	Adenosine A1 receptor	80.73%	95.93%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.56%	90.24%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.30%	97.28%

Plants that contains it

• Juncus acutus
• Markhamia stipulata

Cross-Links

• PubChem: 101182651
• LOTUS: LTS0060300
• wikiData: Q105219668