[6-[6-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 959a24b8-b4da-44a3-b2ef-4ffed1c87f72
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [6-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C4C(=C3O)C(=O)C=C(O4)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C41H44O21/c42-13-25-31(49)35(53)39(62-40-36(54)30(48)21(46)14-57-40)38(59-25)29-24(12-23-28(33(29)51)20(45)11-22(58-23)17-4-8-19(44)9-5-17)60-41-37(55)34(52)32(50)26(61-41)15-56-27(47)10-3-16-1-6-18(43)7-2-16/h1-12,21,25-26,30-32,34-44,46,48-55H,13-15H2
• InChI Key: MPCZFBOBAGDTKE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₄O₂₁
• Molecular Weight: 872.80 g/mol
• Exact Mass: 872.23750841 g/mol
• Topological Polar Surface Area (TPSA): 342.00 Ų
• XlogP: -1.40

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	99.80%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.16%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	98.08%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.14%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	96.06%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.76%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.44%	97.09%
CHEMBL3194	P02766	Transthyretin	92.23%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.95%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.59%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.66%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.37%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.02%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.73%	96.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.49%	85.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.33%	95.83%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.80%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.39%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.39%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.88%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.19%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	82.16%	92.50%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.71%	95.64%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.17%	89.67%
CHEMBL3401	O75469	Pregnane X receptor	80.85%	94.73%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.29%	97.28%

Plants that contains it

• Syzygium aromaticum

Cross-Links

• PubChem: 162872377
• LOTUS: LTS0125218
• wikiData: Q105169379