5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

Details

• Internal ID: f8268a90-a802-4255-9d51-61ad1876dc4f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(CO6)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C39H50O26/c1-56-16-4-11(2-3-15(16)59-37-30(54)27(51)23(47)18(7-40)60-37)32-34(26(50)21-13(44)5-12(43)6-17(21)58-32)64-39-35(65-36-29(53)22(46)14(45)10-57-36)33(25(49)20(9-42)62-39)63-38-31(55)28(52)24(48)19(8-41)61-38/h2-6,14,18-20,22-25,27-31,33,35-49,51-55H,7-10H2,1H3/t14-,18-,19-,20-,22+,23-,24-,25-,27+,28+,29-,30-,31-,33+,35-,36+,37-,38+,39+/m1/s1
• InChI Key: OCCPNDXRCHGXKH-BHRYNJMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₀O₂₆
• Molecular Weight: 934.80 g/mol
• Exact Mass: 934.25903170 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -4.20

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	98.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.13%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.90%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.99%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.29%	86.33%
CHEMBL220	P22303	Acetylcholinesterase	92.62%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.25%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	89.93%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.86%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.15%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.29%	86.92%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.96%	95.53%
CHEMBL4208	P20618	Proteasome component C5	86.78%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.55%	94.75%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.49%	95.78%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.09%	96.21%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.82%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.81%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.35%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.20%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.98%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	82.20%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.03%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.90%	95.83%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.05%	95.64%

Plants that contains it

• Aesculus hippocastanum

Cross-Links

• PubChem: 162902515
• LOTUS: LTS0064666
• wikiData: Q105189301