6-[2-Carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 42585a04-6074-4a97-98e8-b77c1e14f78e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: 6-[2-carboxy-6-[6-carboxy-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): C1=CC(=CC=C1C2=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)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=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)OC6C(C(C(C(O6)C(=O)O)O)O)O)O)O)O
• InChI: InChI=1S/C33H34O23/c34-9-3-1-8(2-4-9)13-7-12(36)15-11(35)5-10(6-14(15)51-13)50-33-27(19(40)18(39)25(55-33)29(46)47)56-32-22(43)23(21(42)26(54-32)30(48)49)52-31-20(41)16(37)17(38)24(53-31)28(44)45/h1-7,16-27,31-35,37-43H,(H,44,45)(H,46,47)(H,48,49)
• InChI Key: VBGVAYOUVPCTIL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₄O₂₃
• Molecular Weight: 798.60 g/mol
• Exact Mass: 798.14908733 g/mol
• Topological Polar Surface Area (TPSA): 376.00 Ų
• XlogP: -1.60

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	99.13%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.10%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.57%	89.00%
CHEMBL3194	P02766	Transthyretin	96.17%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.88%	99.15%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.44%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.89%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.83%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.97%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.49%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.01%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.99%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.65%	94.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.76%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.48%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.18%	91.71%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	84.79%	89.23%
CHEMBL3401	O75469	Pregnane X receptor	84.63%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.13%	99.17%
CHEMBL4530	P00488	Coagulation factor XIII	82.61%	96.00%
CHEMBL4531	P17931	Galectin-3	81.96%	96.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.54%	99.23%

Plants that contains it

• Medicago truncatula

Cross-Links

• PubChem: 162950195
• LOTUS: LTS0275865
• wikiData: Q105283226