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

Details

• Internal ID: d9411965-89dd-42cd-a7f7-b3d5755481f4
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 7-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4R)-4-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)COC5C(C(CO5)(COC6C(C(CO6)(CO)O)O)O)O)O)O)O
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO[C@H]5[C@H]([C@@](CO5)(CO[C@H]6[C@H]([C@@](CO6)(CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C32H38O18/c1-43-15-4-2-14(3-5-15)17-8-44-19-7-16(6-18(34)21(19)22(17)35)49-28-25(38)24(37)23(36)20(50-28)9-45-29-27(40)32(42,12-47-29)13-48-30-26(39)31(41,10-33)11-46-30/h2-8,20,23-30,33-34,36-42H,9-13H2,1H3/t20-,23+,24+,25-,26-,27-,28-,29-,30+,31+,32-/m1/s1
• InChI Key: CKLMBUIIPNQRLI-DYXWYOPQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₈O₁₈
• Molecular Weight: 710.60 g/mol
• Exact Mass: 710.20581436 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: -2.40

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	99.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.65%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	95.43%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.32%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.13%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.95%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.53%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.26%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.14%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.24%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.58%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.01%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.94%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.74%	97.28%
CHEMBL1907	P15144	Aminopeptidase N	86.48%	93.31%
CHEMBL4208	P20618	Proteasome component C5	86.28%	90.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.10%	95.53%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.69%	97.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.55%	85.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.05%	95.83%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.96%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.62%	96.00%
CHEMBL4581	P52732	Kinesin-like protein 1	81.52%	93.18%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.38%	94.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.84%	95.71%

Plants that contains it

• Andira inermis
• Dalbergia sissoo

Cross-Links

• PubChem: 163084827
• LOTUS: LTS0190051
• wikiData: Q104962509