5-[6-Carboxy-4,5-dihydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)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: 5c77dc6e-1f36-4463-9da8-9a6299c26e42
• 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-methoxyphenyl)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)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O
• InChI: InChI=1S/C39H38O22/c1-53-21-8-14(4-6-17(21)40)5-7-25(43)58-34-30(47)28(45)33(37(51)52)60-39(34)61-35-31(48)29(46)32(36(49)50)59-38(35)56-16-11-18(41)26-19(42)13-20(57-22(26)12-16)15-9-23(54-2)27(44)24(10-15)55-3/h4-13,28-35,38-41,44-48H,1-3H3,(H,49,50)(H,51,52)
• InChI Key: JYRTYJUTHIUANS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₃₈O₂₂
• Molecular Weight: 858.70 g/mol
• Exact Mass: 858.18547284 g/mol
• Topological Polar Surface Area (TPSA): 333.00 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
CHEMBL1951	P21397	Monoamine oxidase A	99.80%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.64%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.33%	89.00%
CHEMBL3194	P02766	Transthyretin	98.31%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.86%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.09%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.58%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.06%	99.15%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.93%	97.36%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.32%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.09%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.71%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.62%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.26%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.62%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.54%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.99%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.96%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.14%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.54%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.05%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.99%	90.71%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.19%	95.48%

Plants that contains it

• Medicago sativa
• Medicago truncatula

Cross-Links

• PubChem: 162864442
• LOTUS: LTS0127526
• wikiData: Q105137179