Taxifolin 7-O-rhamnoside

Details

• Internal ID: 8e925703-4dc8-4efd-9867-ef8233ac6a44
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)O[C@@H]([C@H](C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O
• InChI: InChI=1S/C21H22O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17-25,27-29H,1H3/t7-,15-,17+,18-,19+,20+,21-/m0/s1
• InChI Key: HNGAZJABJOAMSW-FHXNIQKESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₁
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.11621151 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 0.20

Synonyms

• 137592-12-2
• (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)chroman-4-one
• (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
• Taxifolin 7-O-a-L-rhamnoside
• HY-N4310
• s3295
• AKOS040760732
• MS-28164
• CS-0032715
• F82190

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
CHEMBL1951	P21397	Monoamine oxidase A	99.41%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.12%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.70%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	93.69%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.79%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.37%	99.15%
CHEMBL2581	P07339	Cathepsin D	91.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.49%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.22%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.19%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.79%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.37%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.59%	97.36%
CHEMBL4208	P20618	Proteasome component C5	81.98%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.11%	94.80%

Plants that contains it

• Hypericum japonicum

Cross-Links

• PubChem: 24721355
• LOTUS: LTS0217942
• wikiData: Q105030852