[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: d4f107a3-9375-441a-92c2-a0ae701a2701
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O
• InChI: InChI=1S/C41H44O22/c1-15-28(48)32(52)34(54)39(58-15)59-19-11-22(45)27-24(12-19)60-36(17-5-8-20(43)21(44)10-17)37(31(27)51)62-41-38(29(49)23(46)13-57-41)63-40-35(55)33(53)30(50)25(61-40)14-56-26(47)9-4-16-2-6-18(42)7-3-16/h2-12,15,23,25,28-30,32-35,38-46,48-50,52-55H,13-14H2,1H3/b9-4+/t15-,23+,25+,28-,29-,30+,32+,33-,34+,35+,38+,39-,40-,41-/m0/s1
• InChI Key: NFVVBGRTSOUXPW-ZYERRJKESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₄O₂₂
• Molecular Weight: 888.80 g/mol
• Exact Mass: 888.23242303 g/mol
• Topological Polar Surface Area (TPSA): 351.00 Ų
• XlogP: -0.70

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	99.85%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.00%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.36%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.48%	95.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.72%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.15%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.53%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.35%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.27%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.17%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.85%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.71%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.48%	85.14%
CHEMBL4208	P20618	Proteasome component C5	88.43%	90.00%
CHEMBL3194	P02766	Transthyretin	88.23%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	87.92%	95.93%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.55%	80.78%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.53%	95.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.03%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.05%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.53%	94.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.12%	85.31%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.43%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.96%	95.89%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.40%	80.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.13%	91.71%

Plants that contains it

• Oxytropis myriophylla

Cross-Links

• PubChem: 21577078
• LOTUS: LTS0082029
• wikiData: Q105178708