Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide

Details

• Internal ID: af400408-bf1f-40aa-81c1-101bd17cc23b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: 6-[6-carboxy-2-[2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-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)O)O)O)OC6C(C(C(C(O6)C(=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)O)O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O
• InChI: InChI=1S/C33H34O23/c34-11-5-10(51-33-27(21(41)20(40)26(55-33)30(48)49)56-32-23(43)17(37)19(39)25(54-32)29(46)47)6-14-15(11)12(35)7-13(52-14)8-1-3-9(4-2-8)50-31-22(42)16(36)18(38)24(53-31)28(44)45/h1-7,16-27,31-34,36-43H,(H,44,45)(H,46,47)(H,48,49)
• InChI Key: ZXGPWPMIUHWEOJ-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: -1.80

Synonyms

• Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide
• 6-[6-carboxy-2-[2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• 6-{4-[7-({6-carboxy-3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5-hydroxy-4-oxo-4H-chromen-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

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	96.50%	89.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	96.45%	83.57%
CHEMBL3194	P02766	Transthyretin	95.53%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.23%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.90%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.11%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.98%	86.33%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	87.81%	89.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.80%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.40%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.04%	99.17%
CHEMBL4531	P17931	Galectin-3	85.17%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	84.06%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.60%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.78%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.12%	95.89%
CHEMBL4530	P00488	Coagulation factor XIII	81.94%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.91%	99.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.60%	91.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.53%	97.36%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.10%	81.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.68%	95.50%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 131752324
• LOTUS: LTS0062534
• wikiData: Q105385527