[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[5,7-dihydroxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: de7e3bce-fdb4-4708-8506-3d9dd4b0e021
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-2-[5,7-dihydroxy-4-oxo-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-6-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)OC7C(C(C(C(O7)CO)O)O)O)O)CO)O)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)CO)O)O)O)O)O)O
• InChI: InChI=1S/C43H48O23/c1-59-23-10-16(2-8-19(23)46)3-9-28(49)60-15-27-33(52)36(55)39(58)43(65-27)66-41-37(56)32(51)25(13-44)63-40(41)30-21(48)12-24-29(34(30)53)20(47)11-22(62-24)17-4-6-18(7-5-17)61-42-38(57)35(54)31(50)26(14-45)64-42/h2-12,25-27,31-33,35-46,48,50-58H,13-15H2,1H3/b9-3+/t25-,26+,27+,31+,32+,33+,35-,36-,37-,38+,39+,40-,41+,42+,43-/m0/s1
• InChI Key: NKQNBGQKLCZRCJ-PDJLHBHISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₈O₂₃
• Molecular Weight: 932.80 g/mol
• Exact Mass: 932.25863777 g/mol
• Topological Polar Surface Area (TPSA): 371.00 Ų
• XlogP: -1.50

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	99.90%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.39%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.37%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.46%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.79%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.58%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.37%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.90%	98.95%
CHEMBL3194	P02766	Transthyretin	92.53%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.58%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.53%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.64%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.48%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.77%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.77%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.42%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.42%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	84.24%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.38%	92.62%
CHEMBL220	P22303	Acetylcholinesterase	82.08%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	82.03%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.92%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.39%	94.45%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.35%	80.78%
CHEMBL4208	P20618	Proteasome component C5	80.66%	90.00%

Plants that contains it

• Cucumis sativus
• Pelargonium reniforme

Cross-Links

• PubChem: 162904079
• LOTUS: LTS0134943
• wikiData: Q105180820