5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one

Details

• Internal ID: 82709454-cbca-47a6-849b-73598280af69
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
• InChI Key: GZSOSUNBTXMUFQ-UHFFFAOYSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₅
• Molecular Weight: 608.50 g/mol
• Exact Mass: 608.17412031 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: -0.80

Synonyms

• MFCD00009772
• Diosmetin rutinoside
• Salinigricoflavonoloside
• Diosmin, BAN, INN
• MLS001333175
• MLS001333176
• MLS006011783
• CHEMBL1707291
• SCHEMBL14178901
• DTXSID10859445
• CHEBI:176381
• HMS2270O16
• HMS3655F22
• AKOS005613010
• 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
• AC-15439
• AC-34120
• SY076010
• VS-02271
• FT-0603441
• 5,7,3'-Trihydroxy-4'-methoxyflavone 7-O-rutinoside
• 3',5,7-TRIHYDROXY-4'-METHOXYFLAVONE 7-RUTINOSIDE, TECH.
• 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside
• 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.84%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.11%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	98.02%	94.00%
CHEMBL2581	P07339	Cathepsin D	96.59%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.34%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.27%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.91%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.42%	96.09%
CHEMBL3194	P02766	Transthyretin	90.63%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.51%	99.15%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.41%	97.36%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.33%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	88.45%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.23%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.95%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.08%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.50%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.37%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.73%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.48%	90.71%
CHEMBL1907	P15144	Aminopeptidase N	83.47%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.49%	96.00%

Plants that contains it

• Abies nephrolepis
• Hedysarum setigerum
• Helichrysum arenarium
• Hyssopus officinalis
• Linaria macroura
• Lomelosia caucasica
• Meehania urticifolia
• Mentha × piperita
• Mentha spicata
• Rosmarinus officinalis
• Scutellaria baicalensis
• Sicyos edulis
• Valeriana rossica

Cross-Links

• PubChem: 5353588
• LOTUS: LTS0271026
• wikiData: Q104395685