[(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: 5a0a6804-b1c3-41a6-8a42-7fe257966355
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
• IUPAC Name: [(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(COC2C3=C4C(=C(C(=C3O)C5C(C(C(C(O5)CO)O)O)O)O)C(=O)C=C(O4)C6=CC=C(C=C6)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@H](CO[C@H]2C3=C4C(=C(C(=C3O)[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)C(=O)C=C(O4)C6=CC=C(C=C6)O)O)O
• InChI: InChI=1S/C37H38O18/c1-50-20-9-14(10-21(51-2)28(20)44)3-8-23(42)55-37-27(43)18(41)13-52-36(37)26-31(47)25(35-33(49)32(48)29(45)22(12-38)54-35)30(46)24-17(40)11-19(53-34(24)26)15-4-6-16(39)7-5-15/h3-11,18,22,27,29,32-33,35-39,41,43-49H,12-13H2,1-2H3/b8-3+/t18-,22+,27-,29-,32-,33+,35-,36-,37+/m0/s1
• InChI Key: JMOYVOUOVQTEHY-HWQXPBHNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₈O₁₈
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.20581436 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 0.10

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	99.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.17%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.10%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.84%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.47%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.19%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.91%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.80%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.72%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.71%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.36%	86.92%
CHEMBL4040	P28482	MAP kinase ERK2	88.17%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.78%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.33%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.70%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.50%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.32%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.06%	91.71%
CHEMBL3194	P02766	Transthyretin	83.48%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.35%	93.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.33%	96.21%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.74%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	80.01%	92.50%

Plants that contains it

• Triticum aestivum

Cross-Links

• PubChem: 163193081
• LOTUS: LTS0145845
• wikiData: Q105131577