4-[7-(beta-D-Glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-methoxyphenyl beta-D-glucopyranosiduronic acid

Details

• Internal ID: d1ff74d3-0f70-43a4-b5ae-db0d9fb43a33
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
• InChI: InChI=1S/C28H28O18/c1-41-14-4-8(2-3-12(14)44-28-22(36)18(32)20(34)24(46-28)26(39)40)13-7-11(30)16-10(29)5-9(6-15(16)43-13)42-27-21(35)17(31)19(33)23(45-27)25(37)38/h2-7,17-24,27-29,31-36H,1H3,(H,37,38)(H,39,40)/t17-,18-,19-,20-,21+,22+,23-,24-,27+,28+/m0/s1
• InChI Key: XGVYZZQNJZYTNO-MUZNOBILSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₈O₁₈
• Molecular Weight: 652.50 g/mol
• Exact Mass: 652.12756404 g/mol
• Topological Polar Surface Area (TPSA): 289.00 Ų
• XlogP: -0.50

Synonyms

• 4-[7-(beta-D-Glucopyranuronosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]-2-methoxyphenyl beta-D-glucopyranosiduronic acid
• 80366-06-9

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	97.23%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.29%	89.00%
CHEMBL3194	P02766	Transthyretin	95.37%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.47%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.45%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.97%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.10%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.78%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.47%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.43%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.59%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.17%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.52%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.84%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.61%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.00%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.97%	99.23%
CHEMBL220	P22303	Acetylcholinesterase	81.63%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.89%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.82%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.52%	94.45%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 163000074
• LOTUS: LTS0197473
• wikiData: Q105327874