4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-

Details

• Internal ID: d3a393b3-74f5-4c43-87d0-97487751b9c1
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 3-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
• InChI: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2
• InChI Key: KYQZWONCHDNPDP-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₉
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.11073221 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 0.70

Synonyms

• CHEMBL115316
• SCHEMBL3423674
• Isoflavone base + 2O, O-Hex
• KYQZWONCHDNPDP-UHFFFAOYSA-N
• Daidzoside;Daidzein 7-O-glucoside
• HMS2194K16
• HMS3348J07
• HMS3604G15
• BCP11504
• AKOS024284500
• AC-6036
• LS-14854
• SMR000232339
• FT-0603140
• SR-01000721602
• SR-01000721602-3
• 4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-
• 3-(4-hydroxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

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	99.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.21%	89.00%
CHEMBL242	Q92731	Estrogen receptor beta	93.36%	98.35%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.20%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.48%	99.15%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.07%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.97%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.28%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.93%	95.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.81%	91.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.97%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.87%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.80%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.33%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.29%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.72%	96.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.76%	97.28%
CHEMBL3401	O75469	Pregnane X receptor	80.69%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	80.27%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.02%	96.00%

Plants that contains it

• Cullen drupaceum
• Cullen plicatum
• Flemingia macrophylla
• Genista sessilifolia
• Glycine max
• Maackia amurensis
• Ormosia henryi
• Phyllolobium chinense
• Pueraria montana var. lobata
• Retama sphaerocarpa
• Sorbus cuspidata
• Vigna radiata var. radiata

Cross-Links

• PubChem: 4183640
• LOTUS: LTS0156881
• wikiData: Q105147884