Kaempferol 3-O-glucuronide

Details

• Internal ID: c833d49f-816a-447d-acb2-51ceb2c6ebeb
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-3-O-glucuronides
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChI: InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
• InChI Key: FNTJVYCFNVUBOL-ZUGPOPFOSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₁₂
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.07982601 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: 1.00

Synonyms

• CHEBI:75721
• kaempferol 3-O-beta-D-glucoronopyranoside
• kaempferol 3-O-beta-D-glucopyranosiduronic acid
• 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-glucopyranosiduronic acid
• RefChem:792617
• 22688-78-4
• Kaempferol 3-glucuronide
• Kaempferol-O-glucuronide
• Kaempferol 3-O-|A-D-glucuronide
• Kaempferol 3-O-beta-D-glucuronide
• Kaempferol-3-beta-O-glucuronide
• kaempferol glucuronide
• Kaempferol3-glucuronide
• Glucuronyl-3-kaempferol
• EGG5MC7LNS
• (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• Kaempferol 3-beta-glucuronide
• MEGxp0_000322
• orb1297316
• SCHEMBL1280014
• Kaempherol 3-O-beta-glucuronide
• SCHEMBL30286833
• ACon1_000499
• DTXSID90415745
• GLXC-17201
• Kaempferol 3-O-??-D-glucuronide
• HY-N7176
• AKOS032946053
• MK08974
• 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl-beta-D-glucopyranosiduronic acid
• DA-54589
• Kaempferol 3-O-beta-D-glucuronopyranoside
• MS-28488
• CS-0103798
• BRD-K13548766-001-01-0
• Q27145499
• Kaempferol 3-O-beta-D-glucuronide, >=97.0% (HPLC)
• (2S,3S,4S,5R,6S)-6-((5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
• (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
• 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl beta-D-glucopyranosiduronic acid
• beta-D-Glucopyranosiduronic acid, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl
• Glucopyranosiduronic acid, 5,7-dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl, beta-D-

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	98.63%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	98.01%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.30%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.58%	91.49%
CHEMBL3194	P02766	Transthyretin	95.19%	90.71%
CHEMBL2581	P07339	Cathepsin D	94.18%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.46%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.43%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.74%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.25%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.54%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.42%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.38%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.35%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.02%	99.23%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	83.37%	97.53%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.96%	90.71%
CHEMBL4530	P00488	Coagulation factor XIII	81.66%	96.00%

Plants that contains it

• Achillea clypeolata
• Angelica pubescens
• Athanasia crithmifolia
• Atractylodes macrocephala
• Berberis julianae
• Bridelia ferruginea
• Bruguiera cylindrica
• Bystropogon origanifolius
• Cardamine heptaphylla
• Centella asiatica
• Centella erecta
• Cerbera odollam
• Cicer mogoltavicum
• Cichorium intybus
• Cichorium pumilum
• Cneorum pulverulentum
• Codonocarpus attenuatus
• Crateva magna
• Diospyros cathayensis
• Diospyros verrucosa
• Ecbolium ligustrinum
• Echium pininana
• Epilobium hirsutum
• Eucalyptus globulus
• Euonymus nanoides
• Euphorbia ampliphylla
• Euphorbia lathyris
• Foeniculum vulgare
• Hamamelis virginiana
• Jacobaea arnautorum
• Jacobaea subalpina
• Kalanchoe marmorata
• Littorella uniflora
• Machilus robusta
• Miliusa balansae
• Nelumbo nucifera
• Nepeta multifida
• Phaseolus vulgaris
• Pleogyne australis
• Polygala amara
• Polygonum aviculare
• Pseudophegopteris subaurita
• Pyrola decorata
• Quercus serrata
• Rubus adenotrichus
• Rubus allegheniensis
• Salvia abrotanoides
• Stephania sutchuenensis
• Swertia japonica
• Symphytum tuberosum
• Tetraneuris acaulis
• Thymus quinquecostatus var. przewalskii
• Thymus transcaucasicus
• Unonopsis glaucopetala
• Zieria smithii

Cross-Links

• PubChem: 5318759
• NPASS: NPC11666
• LOTUS: LTS0189686
• wikiData: Q27145499