Apigenin 7-O-methylglucuronide

Details

• Internal ID: 999f1417-6174-434a-9bf5-7024ad5f0f4d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: methyl 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
• SMILES (Canonical): COC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O
• SMILES (Isomeric): COC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O
• InChI: InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-8,17-20,22-24,26-28H,1H3
• InChI Key: XXKIWCKZQFBXIR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₁₁
• Molecular Weight: 460.40 g/mol
• Exact Mass: 460.10056145 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: 1.40

Synonyms

• Apigenin7-O-methylglucuronide
• CHEMBL2005982
• AKOS032948757
• NSC-622810
• NCI60_006772
• PD183941

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	99.04%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.25%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.00%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.51%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.29%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	91.48%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.90%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.19%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.68%	94.45%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	87.75%	89.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.15%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.72%	86.33%
CHEMBL3194	P02766	Transthyretin	84.77%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.80%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.35%	95.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.34%	95.89%

Plants that contains it

• Aster indicus
• Bellis perennis
• Broussonetia papyrifera
• Centaurea urvillei
• Helichrysum arenarium
• Hyssopus officinalis
• Meehania fargesii
• Ocimum tenuiflorum

Cross-Links

• PubChem: 5387369
• LOTUS: LTS0167320
• wikiData: Q104399893