7-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one

Details

• Internal ID: d129a652-e7ce-428d-b489-6a5fb17bc632
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O
• SMILES (Isomeric): C1[C@]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O
• InChI: InChI=1S/C26H28O14/c27-9-26(35)10-38-25(23(26)34)37-8-17-20(31)21(32)22(33)24(40-17)39-13-5-15(29)18-16(6-13)36-7-14(19(18)30)11-1-3-12(28)4-2-11/h1-7,17,20-25,27-29,31-35H,8-10H2/t17-,20-,21+,22-,23-,24-,25-,26+/m1/s1
• InChI Key: UXJMURXRQMFKJC-BMOZWQQGSA-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): 225.00 Ų
• XlogP: -0.90

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	99.62%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.89%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.56%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.92%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.68%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.23%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.73%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.54%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.78%	86.33%
CHEMBL242	Q92731	Estrogen receptor beta	90.39%	98.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.03%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.49%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.38%	94.45%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.13%	97.28%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.16%	95.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.74%	99.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.62%	95.78%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.62%	91.71%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	83.03%	96.69%
CHEMBL4302	P08183	P-glycoprotein 1	82.23%	92.98%
CHEMBL1937	Q92769	Histone deacetylase 2	82.20%	94.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.07%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.03%	95.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.84%	90.71%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.47%	80.33%
CHEMBL4208	P20618	Proteasome component C5	80.42%	90.00%

Plants that contains it

• Andira inermis

Cross-Links

• PubChem: 162902049
• LOTUS: LTS0164457
• wikiData: Q105280853