3-[4,5-Dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

Details

• Internal ID: 543ecc46-29a7-4060-b020-f24c364307a9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)O)OC6C(C(C(CO6)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC)C5=CC=C(C=C5)O)OC6C(C(C(CO6)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C33H40O19/c1-11-20(37)24(41)27(44)31(48-11)47-10-18-22(39)25(42)30(52-32-26(43)21(38)16(36)9-46-32)33(50-18)51-29-23(40)19-15(35)7-14(45-2)8-17(19)49-28(29)12-3-5-13(34)6-4-12/h3-8,11,16,18,20-22,24-27,30-39,41-44H,9-10H2,1-2H3
• InChI Key: OIFYUPKGGZALHH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₁₉
• Molecular Weight: 740.70 g/mol
• Exact Mass: 740.21637904 g/mol
• Topological Polar Surface Area (TPSA): 293.00 Ų
• XlogP: -2.10

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	99.77%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.55%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	98.31%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.14%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.79%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.06%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.94%	99.15%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.34%	97.36%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.24%	95.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.17%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.38%	94.73%
CHEMBL4208	P20618	Proteasome component C5	88.13%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.32%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.91%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	85.62%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.38%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.95%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.60%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.39%	86.92%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.37%	93.10%

Plants that contains it

• Cestrum nocturnum

Cross-Links

• PubChem: 74978368
• LOTUS: LTS0217859
• wikiData: Q105192493