[(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: a996a6c6-9b60-49be-b7fe-8f94d7ee6f71
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)OC(=O)C=CC6=CC=C(C=C6)O)O)O)OC7C(C(CO7)(CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O[C@H]7[C@@H]([C@](CO7)(CO)O)O)O
• InChI: InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25-,28-,29-,32+,33+,37-,38-,39+,40-,41+,42+,43-/m1/s1
• InChI Key: CRMQLXUPYMVANT-NTTRWINCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₈O₂₄
• Molecular Weight: 948.80 g/mol
• Exact Mass: 948.25355239 g/mol
• Topological Polar Surface Area (TPSA): 369.00 Ų
• XlogP: -0.40

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	99.88%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.13%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.02%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.82%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.86%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.57%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.91%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.64%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.74%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.59%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.24%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.85%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.29%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	88.59%	95.93%
CHEMBL3194	P02766	Transthyretin	88.11%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.48%	99.15%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.17%	97.28%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	85.98%	97.03%
CHEMBL4208	P20618	Proteasome component C5	85.70%	90.00%
CHEMBL242	Q92731	Estrogen receptor beta	84.92%	98.35%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.41%	99.23%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.35%	80.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.07%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.24%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.98%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	82.89%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.76%	95.83%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.32%	95.53%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.54%	95.89%

Plants that contains it

• Spinacia oleracea

Cross-Links

• PubChem: 101714007
• LOTUS: LTS0086662
• wikiData: Q104968595