Scutellarin methylester

Details

• Internal ID: 0877855e-b0a7-4f29-86fa-4609ce2f8f7a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES (Canonical): COC(=O)C1C(C(C(C(O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O
• SMILES (Isomeric): COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O
• InChI: InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)33-13-7-12-14(16(26)15(13)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,17-20,22-23,25-29H,1H3/t17-,18-,19+,20-,22+/m0/s1
• InChI Key: LNIVUWPCHRNJLG-SXFAUFNYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₁₂
• Molecular Weight: 476.40 g/mol
• Exact Mass: 476.09547607 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 1.10

Synonyms

• Scutellarin methyl ester
• 119262-68-9
• methyl (2S,3S,4S,5R,6S)-6-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• Scutellarin-methylester
• CHEBI:189452
• HY-N6925
• AKOS030632862
• AC-34160
• BS-14601
• CS-0027792
• (2S,3S,4S,5R,6S)-Methyl 6-((5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate

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	98.58%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.43%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.41%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.86%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.88%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.05%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.58%	95.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.48%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.41%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.06%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.96%	94.73%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	87.31%	97.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.23%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.07%	95.89%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	85.84%	89.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.58%	96.21%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.91%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.83%	95.56%
CHEMBL3194	P02766	Transthyretin	81.44%	90.71%

Plants that contains it

• Scoparia dulcis

Cross-Links

• PubChem: 14162695
• LOTUS: LTS0086277
• wikiData: Q105154351