(9R, 22R)-bisphenol A bis (9, 22-hydroxy-10, 23-anthranilicacid-propyl)
| Internal ID | 3c37358f-5e50-4989-80ab-9c34ac01039b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 2-[[(2R)-3-[4-[2-[4-[(2R)-3-(2-carboxyanilino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]benzoic acid |
| SMILES (Canonical) | CC(C)(C1=CC=C(C=C1)OCC(CNC2=CC=CC=C2C(=O)O)O)C3=CC=C(C=C3)OCC(CNC4=CC=CC=C4C(=O)O)O |
| SMILES (Isomeric) | CC(C)(C1=CC=C(C=C1)OC[C@@H](CNC2=CC=CC=C2C(=O)O)O)C3=CC=C(C=C3)OC[C@@H](CNC4=CC=CC=C4C(=O)O)O |
| InChI | InChI=1S/C35H38N2O8/c1-35(2,23-11-15-27(16-12-23)44-21-25(38)19-36-31-9-5-3-7-29(31)33(40)41)24-13-17-28(18-14-24)45-22-26(39)20-37-32-10-6-4-8-30(32)34(42)43/h3-18,25-26,36-39H,19-22H2,1-2H3,(H,40,41)(H,42,43)/t25-,26-/m1/s1 |
| InChI Key | AEUPYRGOAQXDAN-CLJLJLNGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H38N2O8 |
| Molecular Weight | 614.70 g/mol |
| Exact Mass | 614.26281617 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 6.90 |
| 2-[[(2R)-3-[4-[2-[4-[(2R)-3-(2-carboxyanilino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]benzoic acid |
| 2-(((2R)-3-(4-(2-(4-((2R)-3-(2-carboxyanilino)-2-hydroxypropoxy)phenyl)propan-2-yl)phenoxy)-2-hydroxypropyl)amino)benzoic acid |
| RefChem:69827 |
| CHEBI:214994 |
| (9R, 22R)-bisphenol A bis (9, 22- hydroxy-10, 23-anthranilicacid-propyl) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 | 97.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.37% | 92.51% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.34% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.74% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.78% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.46% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.17% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.59% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.54% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.08% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.47% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.43% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.68% | 90.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.64% | 93.81% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.42% | 94.23% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.83% | 92.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.42% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.63% | 91.07% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.03% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683950 |
| LOTUS | LTS0084317 |
| wikiData | Q104966501 |