Kaempferol 3-apiosyl-(1->2)-glucoside-4'-glucoside

Details

• Internal ID: dbf506f0-e110-424f-85d7-bdcd1974a6c4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES (Canonical): C1C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)CO)O)O)O)(CO)O
• SMILES (Isomeric): C1C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)CO)O)O)O)(CO)O
• InChI: InChI=1S/C32H38O20/c33-7-16-19(38)22(41)24(43)29(49-16)47-13-3-1-11(2-4-13)25-26(21(40)18-14(37)5-12(36)6-15(18)48-25)51-30-27(23(42)20(39)17(8-34)50-30)52-31-28(44)32(45,9-35)10-46-31/h1-6,16-17,19-20,22-24,27-31,33-39,41-45H,7-10H2
• InChI Key: UELKBPQWENTRMS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₂₀
• Molecular Weight: 742.60 g/mol
• Exact Mass: 742.19564360 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -2.30

Synonyms

• LMPK12111770

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%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.75%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.96%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.07%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.02%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.32%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.84%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.92%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.56%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	87.69%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	86.71%	94.75%
CHEMBL220	P22303	Acetylcholinesterase	86.34%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.93%	95.83%
CHEMBL4208	P20618	Proteasome component C5	85.82%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.39%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.30%	95.89%
CHEMBL4530	P00488	Coagulation factor XIII	84.92%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.76%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.10%	94.73%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.05%	95.71%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.60%	80.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.40%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.22%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.90%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.67%	95.78%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.14%	95.53%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.98%	97.36%
CHEMBL1951	P21397	Monoamine oxidase A	80.29%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.00%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.00%	96.09%

Plants that contains it

• Phyllolobium chinense

Cross-Links

• PubChem: 44258842
• LOTUS: LTS0234583
• wikiData: Q105270985