3-[(2R,3S,4R,5S,6S)-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one

Details

• Internal ID: 2b827ebc-eafa-4214-93b4-9450c7eaf74a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2R,3S,4R,5S,6S)-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC(=C(C=C6)O)OC)O)O)O)C)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OC[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC(=C(C=C6)O)OC)O)O)O)C)O)O)O)O
• InChI: InChI=1S/C35H44O20/c1-11-21(38)25(42)27(44)34(51-11)54-31-22(39)12(2)50-33(29(31)46)49-10-19-23(40)26(43)28(45)35(53-19)55-32-24(41)20-16(37)8-14(47-3)9-18(20)52-30(32)13-5-6-15(36)17(7-13)48-4/h5-9,11-12,19,21-23,25-29,31,33-40,42-46H,10H2,1-4H3/t11-,12-,19+,21-,22-,23-,25+,26-,27+,28+,29+,31+,33+,34-,35-/m1/s1
• InChI Key: BVQPBPDDNCHOSN-FLAKKNJLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄O₂₀
• Molecular Weight: 784.70 g/mol
• Exact Mass: 784.24259379 g/mol
• Topological Polar Surface Area (TPSA): 302.00 Ų
• XlogP: -1.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.38%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.69%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.99%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.99%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.22%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.60%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.88%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.42%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.76%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.82%	97.36%
CHEMBL1951	P21397	Monoamine oxidase A	90.74%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	89.34%	94.73%
CHEMBL4208	P20618	Proteasome component C5	86.65%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.01%	95.78%
CHEMBL1907	P15144	Aminopeptidase N	83.92%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.85%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.33%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.45%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.05%	97.09%

Plants that contains it

• Rhamnus petiolaris

Cross-Links

• PubChem: 162973420
• LOTUS: LTS0135968
• wikiData: Q104946793