CID 12308643

Details

• Internal ID: ecf879d2-5bbd-448a-a7ee-7d35a9ca83b7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 1-[2-hydroxy-4-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
• SMILES (Canonical): COC1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)CCC3=CC=C(C=C3)O)O
• SMILES (Isomeric): COC1=CC(=C(C(=C1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)CCC3=CC=C(C=C3)O)O
• InChI: InChI=1S/C22H26O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19-24,26-29H,4,7,10H2,1H3
• InChI Key: PQCIBORQLVRFMR-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₁₀
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.15259702 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 0.90

Synonyms

• 11075-15-3
• SCHEMBL10429626
• LMPK12120542
• 1-[2-hydroxy-4-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.12%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.57%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.26%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	91.00%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.75%	94.45%
CHEMBL4208	P20618	Proteasome component C5	89.60%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.12%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.92%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.93%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.58%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.65%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.23%	85.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.86%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.67%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.66%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.34%	94.00%
CHEMBL2535	P11166	Glucose transporter	80.85%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.74%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.31%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.25%	97.09%

Plants that contains it

• Guibourtia tessmannii
• Kalmia latifolia
• Kalmia polifolia
• Kalmia procumbens
• Pieris japonica
• Saussurea mongolica

Cross-Links

• PubChem: 12308643
• LOTUS: LTS0082948
• wikiData: Q104252763