[4,5-Dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[5-hydroxy-7-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: 8913c238-d466-499e-a122-52b13141e0bd
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
• IUPAC Name: [4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[5-hydroxy-7-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]oxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC(=O)C=CC7=CC(=C(C(=C7)OC)O)OC)O)O)O)CO)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(OC2OCC3C(C(C(C(O3)C4=C(C=C5C(=C4O)C(=O)C=C(O5)C6=CC=C(C=C6)O)OC(=O)C=CC7=CC(=C(C(=C7)OC)O)OC)O)O)O)CO)O)O
• InChI: InChI=1S/C49H50O23/c1-63-29-13-21(14-30(64-2)39(29)55)5-11-35(53)69-28-18-27-37(25(52)17-26(68-27)23-7-9-24(51)10-8-23)43(59)38(28)47-46(62)44(60)42(58)34(70-47)20-67-49-48(45(61)41(57)33(19-50)71-49)72-36(54)12-6-22-15-31(65-3)40(56)32(16-22)66-4/h5-18,33-34,41-42,44-51,55-62H,19-20H2,1-4H3
• InChI Key: PCNQRAQGLJYIGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₅₀O₂₃
• Molecular Weight: 1006.90 g/mol
• Exact Mass: 1006.27428784 g/mol
• Topological Polar Surface Area (TPSA): 346.00 Ų
• XlogP: 2.10

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	99.67%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.30%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.80%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.67%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.04%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.90%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.59%	96.09%
CHEMBL3194	P02766	Transthyretin	91.55%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.29%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.17%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.96%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.66%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.09%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.39%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	85.15%	92.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.60%	91.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.58%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.12%	97.14%

Plants that contains it

• Eutrema japonicum

Cross-Links

• PubChem: 72765144
• LOTUS: LTS0151694
• wikiData: Q105205898