Chrysin-7-O-glucuronide

Details

• Internal ID: 67c0246f-39bd-411a-94f9-ad733c5b44dc
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
• SMILES (Canonical): C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
• InChI: InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1
• InChI Key: IDRSJGHHZXBATQ-ZFORQUDYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₁₀
• Molecular Weight: 430.40 g/mol
• Exact Mass: 430.08999677 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 1.50

Synonyms

• 35775-49-6
• (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid
• Chrysin 7-O-beta-D-glucopyranuronoside
• (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
• Chrysin-7-O-|A-D-glucoronide
• SCHEMBL21695684
• CHEBI:181485
• DTXSID801345726
• HY-N2376
• MFCD28009138
• AKOS030530348
• MS-27637
• CS-0022556

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	99.37%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.56%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.63%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.87%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.69%	98.95%
CHEMBL3194	P02766	Transthyretin	90.83%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.67%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.58%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.88%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.22%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.97%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.59%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.86%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	83.95%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.53%	99.17%

Plants that contains it

• Centaurea pseudoscabiosa
• Scutellaria alpina
• Scutellaria grossa
• Scutellaria immaculata
• Scutellaria indica
• Scutellaria prostrata
• Scutellaria ramosissima
• Scutellaria regeliana var. ikonnikovii
• Scutellaria scandens
• Scutellaria schachristanica

Cross-Links

• PubChem: 14135335
• LOTUS: LTS0080728
• wikiData: Q104397951