Alhagitin

Details

• Internal ID: d02173dc-0741-4292-b844-092e4c6973e4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 7-hydroxy-5-methoxy-2-[4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC2=C1C(=O)CC(O2)C3=CC=C(C=C3)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)O
• InChI: InChI=1S/C22H24O10/c1-29-15-6-11(24)7-16-18(15)13(25)8-14(31-16)10-2-4-12(5-3-10)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14?,17?,19-,20+,21?,22-/m1/s1
• InChI Key: ZXWFRMFIGVXAJG-HJQYFGQPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₁₀
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.13694696 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 0.40

Synonyms

• 7,4'-Dihydroxy-5-methoxyflavanone 4'-glucoside
• LMPK12140539

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	99.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.06%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.64%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL4208	P20618	Proteasome component C5	93.62%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.27%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.68%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.07%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.98%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.01%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.78%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.13%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.75%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.66%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.13%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.59%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.98%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.92%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.17%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.95%	99.15%

Plants that contains it

• Alhagi maurorum

Cross-Links

• PubChem: 42608057
• LOTUS: LTS0147784
• wikiData: Q105385831