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

Details

• Internal ID: 7d7ed2aa-85f9-4470-bfc1-19d8d9af2021
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
• IUPAC Name: 3-[4-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
• SMILES (Canonical): COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)O)OC
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O)OC
• InChI: InChI=1S/C28H32O15/c1-37-16-7-15-18(21(32)24(16)38-2)19(30)14(8-39-15)12-3-5-13(6-4-12)42-26-23(34)22(33)20(31)17(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,17,20,22-23,25-27,29,31-36H,9-11H2,1-2H3/t17-,20-,22+,23-,25+,26-,27+,28-/m1/s1
• InChI Key: PMQDVDNUZOVYCU-ZJPWSTGOSA-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: -0.60

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	99.57%	91.11%
CHEMBL4302	P08183	P-glycoprotein 1	98.35%	92.98%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	98.20%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.85%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.83%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.47%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.50%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.08%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.48%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.52%	95.89%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.36%	95.83%
CHEMBL1937	Q92769	Histone deacetylase 2	87.67%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.56%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.30%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.15%	96.00%
CHEMBL5747	Q92793	CREB-binding protein	86.34%	95.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.25%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.28%	86.92%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	84.17%	95.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.58%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.87%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.61%	97.14%
CHEMBL4208	P20618	Proteasome component C5	82.22%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.15%	94.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.57%	96.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.53%	95.89%

Plants that contains it

• Dalbergia sissoo

Cross-Links

• PubChem: 162956770
• LOTUS: LTS0011832
• wikiData: Q105211658