5-Hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one

Details

• Internal ID: 1ea9e454-cf45-472c-a98a-f8ce528eb3d0
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O)O
• InChI: InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(47-10)53-30-22(40)18-14(36)6-13(49-33-28(46)25(43)21(39)17(9-35)52-33)7-15(18)50-29(30)11-2-4-12(5-3-11)48-32-27(45)24(42)20(38)16(8-34)51-32/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3
• InChI Key: AWMNNTKRMYMMGP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₀
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.21129366 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -2.40

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	99.39%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.52%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.86%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.75%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.58%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.16%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.36%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	92.32%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.08%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.45%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.08%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.90%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.81%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.69%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.06%	95.78%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.51%	95.64%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.29%	97.36%
CHEMBL4208	P20618	Proteasome component C5	82.50%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.54%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	80.51%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.14%	90.71%

Plants that contains it

• Warburgia ugandensis

Cross-Links

• PubChem: 73802665
• LOTUS: LTS0085240
• wikiData: Q104920132