Kaempferol 3-(6-acetylgalactoside)

Details

• Internal ID: d4406f2d-687d-4181-8706-4880fd541bee
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
• SMILES (Isomeric): CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
• InChI: InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3
• InChI Key: AKENCGNASJPQNR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₂O₁₂
• Molecular Weight: 490.40 g/mol
• Exact Mass: 490.11112613 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 0.70

Synonyms

• Kaempferol 3-(6-acetylgalactoside)
• Kaempferol-3-O-beta-D-6''-acetylglucoside
• Kaempferol 3-O-(6''-O-acetyl)glucoside
• CHEBI:197087
• [6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

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	98.94%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	97.84%	95.64%
CHEMBL2581	P07339	Cathepsin D	97.58%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.32%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.60%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.88%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.65%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.29%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	90.54%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.22%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.16%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.84%	95.78%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.65%	94.80%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.59%	99.15%
CHEMBL3194	P02766	Transthyretin	81.30%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.93%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.55%	95.56%

Plants that contains it

• Arnica chamissonis
• Arnica longifolia
• Crocus sativus
• Picea abies
• Stachyurus himalaicus
• Trifolium resupinatum

Cross-Links

• PubChem: 74978029
• LOTUS: LTS0245956
• wikiData: Q104913582