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

Details

• Internal ID: cdb93925-0de0-4020-afc7-3d5f8c682137
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
• InChI Key: VWEWSCDQMVNOJP-IPOZFMEPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₄
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.16355563 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -1.10

Synonyms

• 53681-67-7
• Daidzein-4,7-diglucoside
• 7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• Daidzein 7,4'-di-O-glucoside
• DTXSID00201934
• HY-N8831
• AKOS040761561
• FS-8213
• CS-0149143
• 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-(beta-D-glucopyranosyloxy)phenyl)-

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	98.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.72%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.41%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.88%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.55%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.60%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.51%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.62%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.27%	96.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.37%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.99%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.30%	96.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.13%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.68%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	82.04%	93.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.93%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.68%	94.73%

Plants that contains it

• Maackia amurensis

Cross-Links

• PubChem: 171292
• LOTUS: LTS0086793
• wikiData: Q83075170