3''-O-L-Rhamnopyranosylastragalin

Details

• Internal ID: 4662ff89-32ab-47a1-a69a-c5e1e804e1c9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-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(OC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O)O)O
• InChI: InChI=1S/C27H30O15/c1-9-17(32)20(35)21(36)26(38-9)41-24-18(33)15(8-28)40-27(22(24)37)42-25-19(34)16-13(31)6-12(30)7-14(16)39-23(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,24,26-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21+,22+,24-,26-,27-/m0/s1
• InChI Key: YFPYXTNSQOUHPS-NIILUQFKSA-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

• DTXSID401346039
• 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• 3-((2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
• RefChem:1065379
• DTXCID101774764
• 28447-29-2
• Kaempferol 3-rungioside
• Kaem-3-Glc-3''-Rha
• MEGxp0_001976
• orb1991615
• SCHEMBL30916855
• ACon1_000218
• CHEBI:139411
• AKOS040735142
• kaempferol 3-glucoside-3''-rhamnoside
• Kaempferol-3-Glucoside-3''-Rhamnoside
• T125125
• BRD-K32220561-001-01-0
• Q63396176
• 3-(((2S,3R,4S,5R,6R)-3,5-Dihydroxy-6-(hydroxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

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	99.39%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.89%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.59%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.55%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.71%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.09%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.09%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	92.52%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.08%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.02%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.19%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.16%	86.92%
CHEMBL3194	P02766	Transthyretin	83.49%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.21%	95.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.95%	99.15%
CHEMBL242	Q92731	Estrogen receptor beta	80.97%	98.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.20%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23815431
• LOTUS: LTS0059856
• wikiData: Q63396176