Patuletin 3-glucosyl-(1-->6)[apiosyl(1-->2)]glucoside

Details

• Internal ID: f5a980fe-4c82-4973-90eb-81cd1d212b77
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
• SMILES (Canonical): COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(C(CO5)(CO)O)O)C6=CC(=C(C=C6)O)O)O
• SMILES (Isomeric): COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@H]5[C@@H]([C@](CO5)(CO)O)O)C6=CC(=C(C=C6)O)O)O
• InChI: InChI=1S/C33H40O22/c1-48-26-13(38)5-14-17(20(26)41)21(42)27(25(51-14)10-2-3-11(36)12(37)4-10)54-31-28(55-32-29(46)33(47,8-35)9-50-32)23(44)19(40)16(53-31)7-49-30-24(45)22(43)18(39)15(6-34)52-30/h2-5,15-16,18-19,22-24,28-32,34-41,43-47H,6-9H2,1H3/t15-,16-,18-,19-,22+,23+,24-,28-,29+,30-,31+,32+,33-/m1/s1
• InChI Key: IQBTXBIIGNASBG-TVOXTKHZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₂
• Molecular Weight: 788.70 g/mol
• Exact Mass: 788.20112290 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: -3.00

Synonyms

• DTXSID101232883
• AKOS040738470
• Patuletin 3-glucosyl-(1-->6)[apiosyl(1-->2)]glucoside
• 101021-30-1

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	99.92%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.50%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.17%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.90%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.65%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.63%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.06%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.04%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.96%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.10%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.13%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.81%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.94%	95.83%
CHEMBL1951	P21397	Monoamine oxidase A	85.70%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.64%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.64%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.46%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.01%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	83.55%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	82.19%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.15%	100.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.60%	95.53%
CHEMBL4208	P20618	Proteasome component C5	81.26%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.24%	96.90%

Plants that contains it

• Spinacia oleracea

Cross-Links

• PubChem: 21676299
• LOTUS: LTS0206082
• wikiData: Q105117658