Quercetin 3,7-dirhamnoside

Details

• Internal ID: 2cb9dfd3-cfe7-4139-ae3b-048e31c47e42
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC(=C(C=C5)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)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O
• InChI: InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
• InChI Key: GXLQUHPXGLZNGE-BJBZVNFPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₅
• Molecular Weight: 594.50 g/mol
• Exact Mass: 594.15847025 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: -0.40

Synonyms

• Quercetin 3,7-dirhamnoside
• quercetin 3,7-di-O-rhamnoside
• 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
• 4H-1-Benzopyran-4-one, 3,7-bis[(6-deoxy-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-
• 3-Rha-7-Rha Quercetin
• CHEBI:133245
• DTXSID801311507
• AKOS040763246
• quercetin 3,7-di-O-alpha-L-rhamnoside
• Quercetin 3,7-di-O-alpha-L-rhamnopyranoside
• Q63408589
• 2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-bis(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-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
CHEMBL1951	P21397	Monoamine oxidase A	99.62%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.29%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.43%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.76%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.87%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.84%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	92.07%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.86%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.63%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.11%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.99%	95.78%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.72%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.81%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.48%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.27%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.20%	93.65%
CHEMBL4208	P20618	Proteasome component C5	83.16%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.86%	99.23%
CHEMBL3194	P02766	Transthyretin	82.73%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.11%	97.09%

Plants that contains it

• Androsace umbellata
• Arabidopsis thaliana
• Elaeodendron xylocarpum
• Ligustrum vulgare
• Sedum sarmentosum

Cross-Links

• PubChem: 15953752
• LOTUS: LTS0111649
• wikiData: Q63408589