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

Details

• Internal ID: a748de1c-a847-43c9-95df-e1ac75517fff
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC6C(C(C(CO6)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C33H40O18/c1-12-23(37)26(40)29(43)31(47-12)46-11-21-25(39)27(41)30(51-32-28(42)24(38)18(36)10-45-32)33(50-21)48-15-7-16(34)22-17(35)9-19(49-20(22)8-15)13-3-5-14(44-2)6-4-13/h3-9,12,18,21,23-34,36-43H,10-11H2,1-2H3/t12-,18+,21+,23-,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+/m0/s1
• InChI Key: QBYFCXBVWQQXFH-VYMNARMYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₁₈
• Molecular Weight: 724.70 g/mol
• Exact Mass: 724.22146442 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: -2.00

Synonyms

• HY-N12032
• CS-0890715

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	99.85%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.58%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.92%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.79%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.80%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.25%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.89%	99.15%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.42%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.82%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.24%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.44%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.22%	86.92%
CHEMBL4208	P20618	Proteasome component C5	88.79%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	88.23%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.70%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	85.64%	93.31%
CHEMBL226	P30542	Adenosine A1 receptor	85.51%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.48%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.41%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.53%	95.89%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.75%	80.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.62%	87.67%

Plants that contains it

• Robinia pseudoacacia

Cross-Links

• PubChem: 101497871
• LOTUS: LTS0182991
• wikiData: Q105218092