(2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 1e787224-4ab4-4608-adc2-bee26addb953
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC=C(C=C6)O)O)C(=O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)C(=O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC=C(C=C6)O)O)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C(=O)O)O)O)O
• InChI: InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-35-28(51)27(50)33(38(56)57)65-41(35)67-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+/t25-,26-,27-,28-,29+,30-,31-,32-,33-,34-,35+,36+,40+,41-,42+/m0/s1
• InChI Key: VEZCNUXSJSUNJZ-RFVMUXMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₀O₂₅
• Molecular Weight: 944.70 g/mol
• Exact Mass: 944.18586676 g/mol
• Topological Polar Surface Area (TPSA): 402.00 Ų
• XlogP: 0.70

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
CHEMBL1951	P21397	Monoamine oxidase A	99.53%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.12%	91.11%
CHEMBL3194	P02766	Transthyretin	98.04%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.92%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.51%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.55%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	91.10%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.74%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.51%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.36%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.76%	83.57%
CHEMBL4531	P17931	Galectin-3	87.99%	96.90%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.66%	95.78%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	86.32%	95.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.19%	95.50%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	85.32%	97.53%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.46%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.23%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.23%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.65%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.62%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	82.55%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.90%	96.00%
CHEMBL4530	P00488	Coagulation factor XIII	80.42%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.22%	99.23%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 163194391
• LOTUS: LTS0193517
• wikiData: Q105284922