5-Hydroxy-6-methoxy-2-(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: 0970e1d5-cd33-4bbd-ba2d-79e68d3b481c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-6-methoxy-2-(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=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
• InChI: InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3
• InChI Key: DUXQKCCELUKXOE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₁₅
• Molecular Weight: 622.60 g/mol
• Exact Mass: 622.18977037 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: -0.50

Synonyms

• AKOS002137876
• AKOS021617511
• 5-HYDROXY-6-METHOXY-2-(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
• 5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-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	99.71%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	98.13%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.10%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.31%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.96%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.58%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.12%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.73%	99.15%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.22%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.94%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.55%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.46%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.03%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.94%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	85.77%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.02%	97.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.80%	81.11%
CHEMBL1907	P15144	Aminopeptidase N	82.80%	93.31%
CHEMBL4208	P20618	Proteasome component C5	81.83%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.69%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.29%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.16%	97.36%

Plants that contains it

• Cirsium japonicum
• Cirsium setidens
• Cirsium subcoriaceum
• Kickxia elatine
• Linaria vulgaris
• Teucridium parvifolium

Cross-Links

• PubChem: 3818047
• LOTUS: LTS0068737
• wikiData: Q104989623