[6-[3,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: ecf157ef-5fb2-4b65-924f-543e3bb84d8a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [6-[3,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C42H46O23/c1-15-28(49)38(64-41-35(56)33(54)30(51)25(63-41)14-58-26(48)9-3-16-2-8-20(45)21(46)10-16)36(57)42(59-15)60-19-11-22(47)27-23(12-19)61-37(17-4-6-18(44)7-5-17)39(31(27)52)65-40-34(55)32(53)29(50)24(13-43)62-40/h2-12,15,24-25,28-30,32-36,38,40-47,49-51,53-57H,13-14H2,1H3
• InChI Key: ZFAHFNHITMYOLF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₆O₂₃
• Molecular Weight: 918.80 g/mol
• Exact Mass: 918.24298771 g/mol
• Topological Polar Surface Area (TPSA): 371.00 Ų
• XlogP: -0.80

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
CHEMBL1951	P21397	Monoamine oxidase A	99.92%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.84%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.05%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.96%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.94%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.60%	96.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.35%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.44%	99.17%
CHEMBL3194	P02766	Transthyretin	91.79%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	91.34%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.78%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.11%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.42%	99.15%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.58%	80.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.44%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.42%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.85%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.29%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.48%	91.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.73%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.16%	94.80%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.59%	95.50%
CHEMBL4208	P20618	Proteasome component C5	81.94%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.10%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.56%	95.83%

Plants that contains it

• Aconitum napellus

Cross-Links

• PubChem: 163038577
• LOTUS: LTS0206048
• wikiData: Q105373937