Alliumoside A

Details

• Internal ID: 7795d389-7a7e-4a83-be70-1a452fe1b1a3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 3,5,7-trihydroxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
• InChI: InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3
• InChI Key: VTDBDVABTGGRMO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₁₂
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.11112613 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 0.70

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	97.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.91%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.85%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.70%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.99%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.81%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.96%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.80%	86.92%
CHEMBL3194	P02766	Transthyretin	89.89%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	89.11%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	88.74%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.32%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.79%	95.78%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.47%	95.64%
CHEMBL220	P22303	Acetylcholinesterase	84.91%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.35%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.82%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.75%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.56%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.22%	96.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.28%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.17%	90.71%

Plants that contains it

• Allium ascalonicum
• Lysimachia thyrsiflora

Cross-Links

• PubChem: 73157059
• LOTUS: LTS0089799
• wikiData: Q105292663