5-[6-Carboxy-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: a91465e3-d1d8-407b-a757-3c0e621e753f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: 5-[6-carboxy-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C(=C6)OC)O)OC)O)C(=O)O)O)O)C(=O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C(=C6)OC)O)OC)O)C(=O)O)O)O)C(=O)O)O)O
• InChI: InChI=1S/C40H40O23/c1-54-21-7-14(8-22(55-2)27(21)44)5-6-25(43)60-35-31(48)29(46)34(38(52)53)62-40(35)63-36-32(49)30(47)33(37(50)51)61-39(36)58-16-11-17(41)26-18(42)13-19(59-20(26)12-16)15-9-23(56-3)28(45)24(10-15)57-4/h5-13,29-36,39-41,44-49H,1-4H3,(H,50,51)(H,52,53)
• InChI Key: TUGAMOQNDVOVML-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₀O₂₃
• Molecular Weight: 888.70 g/mol
• Exact Mass: 888.19603752 g/mol
• Topological Polar Surface Area (TPSA): 343.00 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	99.16%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.86%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.26%	89.00%
CHEMBL3194	P02766	Transthyretin	97.22%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.05%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.44%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.36%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.98%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.83%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.22%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.63%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.06%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.18%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.52%	99.15%
CHEMBL340	P08684	Cytochrome P450 3A4	83.16%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	83.02%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.83%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.85%	99.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.81%	85.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.74%	96.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.25%	96.00%

Plants that contains it

• Medicago sativa
• Medicago truncatula

Cross-Links

• PubChem: 162919955
• LOTUS: LTS0215877
• wikiData: Q105264745