CID 42607668

Details

• Internal ID: 58505524-790a-4353-ab8b-154b48cd578f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
• SMILES (Canonical): C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
• InChI: InChI=1S/C21H24O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-2,4-7,9,17-23,25-28H,3,8,10H2
• InChI Key: BIZAJDCIOZNYLQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₉
• Molecular Weight: 420.40 g/mol
• Exact Mass: 420.14203234 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 1.50

Synonyms

• LMPK12120446

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	98.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.16%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.00%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.27%	94.00%
CHEMBL4208	P20618	Proteasome component C5	90.19%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.64%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.56%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.25%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.62%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.56%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.55%	99.15%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.34%	85.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.52%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.76%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.32%	97.36%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.61%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.43%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.10%	95.56%

Plants that contains it

• Fadogia ancylantha

Cross-Links

• PubChem: 42607668
• LOTUS: LTS0084583
• wikiData: Q104936896