4'-O-(2'-E-Feruloyl GluA(1-2)GluA) Apigenin

Details

• Internal ID: 337c5133-161d-4b28-a982-4ad303cc71b5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides
• IUPAC Name: (2S,3S,4S,5R,6S)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)C(=O)O)O)O)C(=O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)C(=O)O)O)O)C(=O)O)O)O)O
• InChI: InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+/t26-,27-,28-,29-,30-,31-,32+,33+,36+,37-/m0/s1
• InChI Key: LNCLTICCQWMCNS-OJBICJBZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₄O₂₀
• Molecular Weight: 798.70 g/mol
• Exact Mass: 798.16434347 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 2.00

Synonyms

• Q63409478

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	99.60%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.26%	91.49%
CHEMBL3194	P02766	Transthyretin	98.59%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.54%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.45%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.42%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.22%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.15%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.90%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.59%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.51%	94.00%
CHEMBL2581	P07339	Cathepsin D	88.22%	98.95%
CHEMBL4208	P20618	Proteasome component C5	87.82%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.65%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.17%	95.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.48%	91.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.72%	97.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.13%	99.23%
CHEMBL1907	P15144	Aminopeptidase N	84.04%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.92%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.80%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.37%	91.19%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.22%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	82.65%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.26%	81.11%
CHEMBL4530	P00488	Coagulation factor XIII	81.14%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.08%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.39%	97.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.39%	96.12%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 134747237
• LOTUS: LTS0159389
• wikiData: Q63409478