Rutin hydrate

Details

• Internal ID: 98d6219d-b831-4c23-aab8-0a3db59e6c3b
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;hydrate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)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=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O.O
• InChI: InChI=1S/C27H30O16.H2O/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9;/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3;1H2/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-;/m0./s1
• InChI Key: PGHSKTKIQIBATG-ZAAWVBGYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₁₇
• Molecular Weight: 628.50 g/mol
• Exact Mass: 628.16394955 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: 0.00

Synonyms

• 207671-50-9
• 190836-14-7
• RUTIN HYDRATE 95
• Rutinhydrate
• rutin monohydrate
• Rutin hydrate, 95%
• MLS002207166
• SCHEMBL592315
• CHEMBL1883743
• MFCD01319140
• Rutin hydrate, >=94% (HPLC), powder
• SMR001306743
• W-201818
• 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one xhydrate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5422	P07237	Protein disulfide-isomerase	7620 nM	AC50	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.58%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.60%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.80%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.69%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.54%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	94.22%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.65%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.68%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.47%	99.15%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.04%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.29%	99.17%
CHEMBL3194	P02766	Transthyretin	84.94%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.30%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.73%	93.65%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.53%	94.80%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.54%	95.78%
CHEMBL4208	P20618	Proteasome component C5	81.49%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.10%	97.36%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.33%	80.78%

Plants that contains it

• Gardenia jasminoides
• Ginkgo biloba

Cross-Links

• PubChem: 45479757
• NPASS: NPC203259
• ChEMBL: CHEMBL1883743