Kaempferol-3-O-glucorhamnoside

Details

• Internal ID: 7ae608aa-989f-447f-a15e-a7e48d44d9c7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
• InChI: InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3
• InChI Key: OHOBPOYHROOXEI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₅
• Molecular Weight: 594.50 g/mol
• Exact Mass: 594.15847025 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: -0.40

Synonyms

• Kaempferol-3-O-glucorhamnoside
• 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• 40437-72-7
• FT-0689310
• FT-0775605

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%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.77%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.72%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.37%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.93%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.39%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.49%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	92.99%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.33%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.99%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.19%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.44%	86.92%
CHEMBL3194	P02766	Transthyretin	84.82%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.61%	97.36%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.59%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.87%	95.78%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.80%	93.10%
CHEMBL242	Q92731	Estrogen receptor beta	82.05%	98.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.72%	95.89%

Plants that contains it

• Acer mandshuricum
• Alangium platanifolium
• Allium neapolitanum
• Allium obliquum
• Allium stipitatum
• Allium ursinum
• Clitoria ternatea
• Crataegus monogyna
• Crocus antalyensis
• Diospyros cathayensis
• Diospyros crassiflora
• Ficus pandurata
• Guioa crenulata
• Lysimachia mauritiana
• Mallotus macrostachyus
• Mallotus metcalfianus
• Primula hirsuta
• Selenicereus undatus
• Tordylium apulum

Cross-Links

• PubChem: 13915496
• LOTUS: LTS0084119
• wikiData: Q105192177