7-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one

Details

• Internal ID: 1cb174af-384f-46e4-8126-d3fc2b76b772
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
• InChI: InChI=1S/C33H40O21/c34-7-18-22(41)25(44)28(47)31(50-18)53-30-27(46)24(43)20(9-36)52-33(30)54-29-26(45)23(42)19(8-35)51-32(29)48-11-4-14(39)21-15(40)6-16(49-17(21)5-11)10-1-2-12(37)13(38)3-10/h1-6,18-20,22-39,41-47H,7-9H2/t18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,33+/m1/s1
• InChI Key: JBHQSRSGPUNPRE-ZDOGTOQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₁
• Molecular Weight: 772.70 g/mol
• Exact Mass: 772.20620828 g/mol
• Topological Polar Surface Area (TPSA): 345.00 Ų
• XlogP: -2.70

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	99.68%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.86%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.64%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.27%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.87%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.00%	98.95%
CHEMBL3194	P02766	Transthyretin	91.36%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.43%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	89.34%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.37%	97.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.00%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.52%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.51%	96.21%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.38%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.82%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.87%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.81%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.79%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.18%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.50%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.99%	90.71%

Plants that contains it

• Leptostomum macrocarpum

Cross-Links

• PubChem: 163104523
• LOTUS: LTS0084289
• wikiData: Q105124353