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

Details

• Internal ID: 1d702337-f1b6-4e96-bb21-b3434264f398
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-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]-4-oxo-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-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)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C=CC8=CC(=C(C(=C8)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)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C=CC8=CC(=C(C(=C8)OC)O)OC)O)O)O)CO)O)O
• InChI: InChI=1S/C55H60O28/c1-72-30-13-22(14-31(73-2)41(30)61)5-11-37(59)79-29-18-28-39(26(58)17-27(78-28)24-7-9-25(10-8-24)77-54-51(71)48(68)43(63)34(19-56)81-54)46(66)40(29)52-50(70)47(67)45(65)36(80-52)21-76-55-53(49(69)44(64)35(20-57)82-55)83-38(60)12-6-23-15-32(74-3)42(62)33(16-23)75-4/h5-18,34-36,43-45,47-57,61-71H,19-21H2,1-4H3
• InChI Key: JQQUFQDXUKPOLZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₆₀O₂₈
• Molecular Weight: 1169.00 g/mol
• Exact Mass: 1168.32711125 g/mol
• Topological Polar Surface Area (TPSA): 425.00 Ų
• XlogP: 0.30

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	99.79%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.18%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.27%	96.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	95.77%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.50%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.36%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.00%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.39%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.39%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.81%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.98%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	88.80%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.47%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.79%	96.21%
CHEMBL3194	P02766	Transthyretin	84.90%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.44%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	82.46%	93.31%
CHEMBL5255	O00206	Toll-like receptor 4	82.08%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.50%	92.62%

Plants that contains it

• Eutrema japonicum

Cross-Links

• PubChem: 72760382
• LOTUS: LTS0110484
• wikiData: Q105133617