7-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Details

• Internal ID: 866d4c2d-0df4-4acc-a456-79cfb57b87b3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)-5-[(3,4,5,6-tetrahydroxyoxan-2-yl)methyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
• SMILES (Canonical): C1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)CC5C(C(C(C(O5)O)O)O)O)C6C(C(C(C(O6)CO)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)CC5C(C(C(C(O5)O)O)O)O)C6C(C(C(C(O6)CO)O)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O
• InChI: InChI=1S/C38H48O23/c39-8-19-25(44)28(47)31(50)35(57-19)23-13(5-18-24(43)29(48)32(51)36(54)58-18)22-14(42)6-15(11-1-3-12(41)4-2-11)56-16(22)7-17(23)59-37-33(52)27(46)21(10-55-37)61-38-34(53)30(49)26(45)20(9-40)60-38/h1-4,6-7,18-21,24-41,43-54H,5,8-10H2
• InChI Key: UXHNWBADYNZUAK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₈O₂₃
• Molecular Weight: 872.80 g/mol
• Exact Mass: 872.25863777 g/mol
• Topological Polar Surface Area (TPSA): 385.00 Ų
• XlogP: -5.70

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	99.50%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.58%	83.82%
CHEMBL2581	P07339	Cathepsin D	97.36%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.04%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.02%	94.00%
CHEMBL220	P22303	Acetylcholinesterase	92.81%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.67%	97.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.08%	83.57%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.26%	96.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.40%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.31%	95.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.16%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.99%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.13%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.58%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.32%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.67%	86.92%
CHEMBL1951	P21397	Monoamine oxidase A	83.41%	91.49%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.27%	95.83%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.24%	91.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.31%	99.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.51%	93.10%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.31%	80.33%

Plants that contains it

• Gaillardia aristata

Cross-Links

• PubChem: 163073763
• LOTUS: LTS0047570
• wikiData: Q105280804