Gossypitrin

Details

• Internal ID: 9fec43f3-39c7-4a99-807a-f72034757ca9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)32-10-4-9(25)12-15(28)17(30)19(34-20(12)14(10)27)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-27,29-31H,5H2/t11-,13-,16+,18-,21-/m1/s1
• InChI Key: ATRBFJXIWFCIMW-ZGNDCXKCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₁₃
• Molecular Weight: 480.40 g/mol
• Exact Mass: 480.09039069 g/mol
• Topological Polar Surface Area (TPSA): 227.00 Ų
• XlogP: 0.00

Synonyms

• Grossypitrin
• Articulatin
• Equisporoside
• 489-34-9
• Gossypetin-7-glucoside
• gossypetin 7-O-glucoside
• UNII-5LXS0AQR7D
• 5LXS0AQR7D
• Gossypetin 7-beta-D-glucopyranoside
• Gossypetin 7-glucoside
• 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-3,5,8-trihydroxy-
• 2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• GOSSYPITRIN [MI]
• DTXSID90197630
• XG161776
• Q27262534
• 2-(3,4-DIHYDROXY-PHENYL)-7-.BETA.-D-GLUCOPYRANOSYLOXY-3,5,8-TRIHYDROXY-CHROMEN-4-ONE

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	99.76%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.85%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.50%	94.00%
CHEMBL2581	P07339	Cathepsin D	93.80%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.74%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.11%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	90.26%	91.49%
CHEMBL3194	P02766	Transthyretin	88.64%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.05%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	86.92%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.39%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.04%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.87%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.28%	95.89%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.57%	95.64%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.23%	95.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.65%	96.09%

Plants that contains it

• Drosera rotundifolia
• Equisetum arvense
• Equisetum telmateia
• Glebionis coronaria
• Hibiscus sabdariffa

Cross-Links

• PubChem: 6452123
• LOTUS: LTS0072878
• wikiData: Q27262534