5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one

Details

• Internal ID: b22ad9d5-6f3b-4933-b424-dd07cd52e139
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
• SMILES (Canonical): C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
• SMILES (Isomeric): C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
• InChI: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26?/m0/s1
• InChI Key: MMDUKUSNQNWVET-KXVPWDFFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₁₄
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.14790556 g/mol
• Topological Polar Surface Area (TPSA): 247.00 Ų
• XlogP: -2.20

Synonyms

There are no found synonyms.

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	99.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.55%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.09%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.74%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.26%	97.09%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	90.40%	89.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.00%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.03%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.83%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.44%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.09%	95.83%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.37%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.10%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.88%	85.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.84%	86.92%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.49%	93.10%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.35%	91.71%
CHEMBL220	P22303	Acetylcholinesterase	82.98%	94.45%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.77%	95.64%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.33%	80.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.17%	96.21%

Plants that contains it

• Acanthus ebracteatus
• Acanthus ilicifolius
• Achillea millefolium
• Achillea roseo-alba
• Angiopteris latipinna
• Artemisia frigida
• Artemisia judaica
• Centaurea horrida
• Cerastium arvense
• Ceratonia siliqua
• Dactylis glomerata
• Eriobotrya japonica
• Ertela trifolia
• Ficus carica
• Galipea trifoliata
• Glycyrrhiza echinata
• Glycyrrhiza glabra
• Hordeum vulgare
• Hyparrhenia hirta
• Iris domestica
• Neoraputia paraensis
• Nervilia fordii
• Notobasis syriaca
• Oenothera triangulata
• Oryza sativa
• Passiflora foetida
• Passiflora incarnata
• Passiflora pinnatistipula
• Passiflora pittieri
• Passiflora sexflora
• Polypodium virginianum
• Radula complanata
• Rhynchosia minima
• Ruscus aculeatus
• Saccharum officinarum
• Satureja kitaibelii
• Seriphidium herba-alba
• Silene firma
• Triticum aestivum
• Yeatesia viridiflora

Cross-Links

• PubChem: 138454316
• LOTUS: LTS0158548
• wikiData: Q104251512