Methyl 3,4,5-trihydroxy-6-[2-hydroxy-4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]oxane-2-carboxylate

Details

• Internal ID: b1eff007-1e95-4ff1-aaab-a76daf41dfbb
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides
• IUPAC Name: methyl 3,4,5-trihydroxy-6-[2-hydroxy-4-(9-hydroxy-7-methoxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-6-yl)phenoxy]oxane-2-carboxylate
• SMILES (Canonical): COC1=C(OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=CC(=C(C=C4)OC5C(C(C(C(O5)C(=O)OC)O)O)O)O
• SMILES (Isomeric): COC1=C(OC2=CC3=C(C(=C2C1=O)O)OCO3)C4=CC(=C(C=C4)OC5C(C(C(C(O5)C(=O)OC)O)O)O)O
• InChI: InChI=1S/C24H22O14/c1-32-21-15(27)13-11(6-12-20(14(13)26)35-7-34-12)36-19(21)8-3-4-10(9(25)5-8)37-24-18(30)16(28)17(29)22(38-24)23(31)33-2/h3-6,16-18,22,24-26,28-30H,7H2,1-2H3
• InChI Key: HWTVUKOKKLVJGJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₂O₁₄
• Molecular Weight: 534.40 g/mol
• Exact Mass: 534.10095537 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 1.40

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	99.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.09%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.46%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.90%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.91%	94.00%
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.34%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.00%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.67%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.89%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	87.80%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.15%	80.96%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.84%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.59%	99.17%
CHEMBL261	P00915	Carbonic anhydrase I	86.26%	96.76%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.85%	94.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.16%	99.15%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.91%	87.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.71%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.35%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.72%	94.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.40%	96.00%
CHEMBL2535	P11166	Glucose transporter	81.90%	98.75%
CHEMBL4530	P00488	Coagulation factor XIII	81.41%	96.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.33%	95.64%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.05%	95.53%
CHEMBL4208	P20618	Proteasome component C5	80.12%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.04%	100.00%

Plants that contains it

• Spinacia oleracea

Cross-Links

• PubChem: 73829991
• LOTUS: LTS0164486
• wikiData: Q105034829