3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Details

• Internal ID: ac13f8e0-94d3-4406-8d0b-07ae9a2c0f27
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES (Canonical): C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)(CO)O
• SMILES (Isomeric): C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)(CO)O
• InChI: InChI=1S/C26H28O16/c27-7-26(37)8-39-25(23(26)36)38-6-15-17(32)19(34)20(35)24(41-15)42-22-18(33)16-13(31)4-10(28)5-14(16)40-21(22)9-1-2-11(29)12(30)3-9/h1-5,15,17,19-20,23-25,27-32,34-37H,6-8H2/t15-,17-,19+,20-,23+,24+,25-,26-/m1/s1
• InChI Key: KIPZIFFWGFQGHO-GCXJSGCHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₁₆
• Molecular Weight: 596.50 g/mol
• Exact Mass: 596.13773480 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: -1.40

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	99.83%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.83%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.45%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.25%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.85%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.56%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.11%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.49%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.76%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	90.75%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	90.08%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.35%	99.23%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.12%	95.53%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.43%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.94%	95.83%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.48%	80.33%
CHEMBL3401	O75469	Pregnane X receptor	84.05%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.20%	100.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.09%	96.12%
CHEMBL4530	P00488	Coagulation factor XIII	81.26%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.16%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.03%	96.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.95%	95.71%
CHEMBL220	P22303	Acetylcholinesterase	80.46%	94.45%

Plants that contains it

• Solidago altissima

Cross-Links

• PubChem: 16724599
• LOTUS: LTS0186940
• wikiData: Q105141634