3-Hydroxyasebotin

Details

• Internal ID: d327f38f-bfe7-402a-945b-5099ff295ad9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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)O
• SMILES (Isomeric): COC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)CCC3=CC(=C(C=C3)O)O)O
• InChI: InChI=1S/C22H26O11/c1-31-11-7-15(27)18(13(25)5-3-10-2-4-12(24)14(26)6-10)16(8-11)32-22-21(30)20(29)19(28)17(9-23)33-22/h2,4,6-8,17,19-24,26-30H,3,5,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
• InChI Key: IWJPQQXPWSVXAG-MIUGBVLSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₁₁
• Molecular Weight: 466.40 g/mol
• Exact Mass: 466.14751164 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: 0.80

Synonyms

• CHEMBL480475

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	98.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.18%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.55%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.46%	94.73%
CHEMBL4208	P20618	Proteasome component C5	91.24%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.24%	99.15%
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.53%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.87%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.84%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.38%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.30%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.66%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.48%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.33%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.79%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.45%	95.89%
CHEMBL3194	P02766	Transthyretin	80.65%	90.71%

Plants that contains it

• Pieris japonica

Cross-Links

• PubChem: 11340276
• LOTUS: LTS0118774
• wikiData: Q105121682