[5-[2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Details

• Internal ID: 6695c3bc-0d6c-4efe-8453-5e8d54a622b0
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [5-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(COC(=O)C4=CC(=C(C(=C4)OC)O)OC)O)O)OCCC5=CC(=C(C=C5)O)O)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(COC(=O)C4=CC(=C(C(=C4)OC)O)OC)O)O)OCCC5=CC(=C(C=C5)O)O)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)O)O
• InChI: InChI=1S/C44H54O23/c1-20-32(49)35(52)36(53)41(64-20)66-37-34(51)30(17-61-31(48)10-7-21-6-9-25(46)27(14-21)57-2)65-42(60-12-11-22-5-8-24(45)26(47)13-22)38(37)67-43-39(54)44(56,19-63-43)18-62-40(55)23-15-28(58-3)33(50)29(16-23)59-4/h5-10,13-16,20,30,32,34-39,41-43,45-47,49-54,56H,11-12,17-19H2,1-4H3
• InChI Key: CPPAFPJVCLADDF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₄O₂₃
• Molecular Weight: 950.90 g/mol
• Exact Mass: 950.30558797 g/mol
• Topological Polar Surface Area (TPSA): 338.00 Ų
• XlogP: -0.10

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	99.83%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.12%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.24%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.78%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.75%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.62%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.05%	96.09%
CHEMBL3194	P02766	Transthyretin	94.48%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.95%	99.17%
CHEMBL4208	P20618	Proteasome component C5	91.33%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.80%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.64%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.45%	85.31%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.10%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.81%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.27%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.48%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.35%	97.36%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.63%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	83.89%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.57%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.17%	96.90%
CHEMBL226	P30542	Adenosine A1 receptor	82.74%	95.93%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.46%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.22%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.19%	94.33%
CHEMBL2581	P07339	Cathepsin D	80.19%	98.95%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.18%	94.42%
CHEMBL340	P08684	Cytochrome P450 3A4	80.02%	91.19%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 162909000
• LOTUS: LTS0181654
• wikiData: Q104967689