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

Details

• Internal ID: 27e5e2fe-72b4-476b-92bf-e818c42da120
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)OC)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C40H52O26/c1-11-22(45)27(50)32(55)38(59-11)66-36-30(53)25(48)20(10-58-37-31(54)28(51)23(46)18(8-41)62-37)64-40(36)65-35-26(49)21-15(44)6-13(60-39-33(56)29(52)24(47)19(9-42)63-39)7-17(21)61-34(35)12-3-4-14(43)16(5-12)57-2/h3-7,11,18-20,22-25,27-33,36-48,50-56H,8-10H2,1-2H3
• InChI Key: WZTWTEJTBNZSAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₂O₂₆
• Molecular Weight: 948.80 g/mol
• Exact Mass: 948.27468176 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -4.40

Synonyms

There are no found synonyms.

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	99.48%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.80%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.22%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.36%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	96.31%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.32%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.83%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.27%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.91%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.52%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.28%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	89.59%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.90%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.90%	96.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.91%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.62%	97.09%
CHEMBL3194	P02766	Transthyretin	82.95%	90.71%
CHEMBL4208	P20618	Proteasome component C5	82.05%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.75%	96.21%

Plants that contains it

• Allium neapolitanum

Cross-Links

• PubChem: 73109638
• LOTUS: LTS0087657
• wikiData: Q105323502