6-(5,6-Dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 46ffce94-dc11-496d-85fb-2309b0ff8bc5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: 6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-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)O
• SMILES (Isomeric): 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)O
• InChI: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)
• InChI Key: IKIIZLYTISPENI-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₁₁
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.08491139 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 1.10

Synonyms

• MLS000563431
• 6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMR000232281
• AC1MWZI0
• 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl hexopyranosiduronic acid
• HMS2224N05
• BDBM55
• MLS006011777
• I06-0513
• Flavone base + 3O, O-HexA
• CHEMBL1447301
• SCHEMBL12420442
• cid_3807559
• DTXSID90865024
• CHEBI:182307
• MolPort-009-680-766
• HMS3326P16
• HMS3655B20
• BBL028766
• STL146754
• AKOS005747098
• AB03742
• NCGC00247621-01
• PD132942
• VS-08956
• FT-0602909
• 5,6-Dihydroxy-4-oxo-2-phenyl-4H-1-benzopyran-7-yl hexopyranosiduronic acid
• 6-(5,6-dihydroxy-4-keto-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
• 6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
• 6-[(5,6-dihydroxy-4-oxo-2-phenyl-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid
• 6-[(5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• 6-[5,6-bis(oxidanyl)-4-oxidanylidene-2-phenyl-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

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	99.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.58%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.74%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.22%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	93.06%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.84%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.57%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.34%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.88%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.50%	94.62%
CHEMBL3194	P02766	Transthyretin	86.33%	90.71%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.82%	83.57%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.25%	85.14%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.06%	95.64%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	81.67%	89.23%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.22%	94.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.12%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	80.00%	94.73%

Plants that contains it

• Eleutherococcus brachypus
• Erigeron canadensis
• Oroxylum indicum
• Scutellaria alpina
• Scutellaria baicalensis
• Scutellaria galericulata
• Scutellaria lateriflora
• Scutellaria pekinensis var. pekinensis
• Scutellaria przewalskii
• Solanum incanum

Cross-Links

• PubChem: 3807559
• LOTUS: LTS0105879
• wikiData: Q105114656