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

Details

• Internal ID: 8dcd422b-0cb5-40ca-8c95-3e06f55d5e46
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 7-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O
• SMILES (Isomeric): COC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@@](CO5)(CO)O)O
• InChI: InChI=1S/C28H32O15/c1-37-13-5-3-12(4-6-13)14-9-39-15-7-16(23(38-2)21(33)18(15)19(14)31)41-26-24(22(34)20(32)17(8-29)42-26)43-27-25(35)28(36,10-30)11-40-27/h3-7,9,17,20,22,24-27,29-30,32-36H,8,10-11H2,1-2H3/t17-,20+,22+,24-,25-,26-,27+,28+/m1/s1
• InChI Key: JEDPCSULMKYZAT-ZRCZSIFISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₅
• Molecular Weight: 608.50 g/mol
• Exact Mass: 608.17412031 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: -0.10

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	99.59%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.68%	94.00%
CHEMBL4302	P08183	P-glycoprotein 1	96.99%	92.98%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.96%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.38%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.07%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	94.39%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.80%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.23%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.24%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.18%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.65%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.61%	96.77%
CHEMBL4208	P20618	Proteasome component C5	87.97%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.78%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.05%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.80%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.71%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.23%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.02%	95.83%
CHEMBL1937	Q92769	Histone deacetylase 2	84.05%	94.75%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.83%	97.28%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.82%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.27%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.13%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.98%	99.23%
CHEMBL5747	Q92793	CREB-binding protein	80.52%	95.12%

Plants that contains it

• Centrosema pubescens

Cross-Links

• PubChem: 162917683
• LOTUS: LTS0213050
• wikiData: Q105125997