3-Methyl-4'-(beta-pyrrolidinoethoxy)-2,3-diphenylpropiophenone
| Internal ID | e2ea7f47-25f3-46ea-a475-b35280c4adcc |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retro-dihydrochalcones |
| IUPAC Name | 2,3-diphenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H31NO2/c1-22(23-10-4-2-5-11-23)27(24-12-6-3-7-13-24)28(30)25-14-16-26(17-15-25)31-21-20-29-18-8-9-19-29/h2-7,10-17,22,27H,8-9,18-21H2,1H3 |
| InChI Key | LOOGANXPLOAKII-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H31NO2 |
| Molecular Weight | 413.50 g/mol |
| Exact Mass | 413.235479232 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| BRN 4561056 |
| E 492 |
| 2,3-Diphenyl-1-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-1-butanone |
| 3-Methyl-4'-(beta-pyrrolidinoethoxy)-2,3-dimethylpropiophenone |
| DTXSID90970960 |
| 1-BUTANONE, 2,3-DIPHENYL-1-(4-(2-(1-PYRROLIDINYL)ETHOXY)PHENYL)- |
| 3-methyl-4'-(beta-pyrrolidinoethoxy)-2,3-diphenylpropiophenone |
| 2,3-Di(phenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one |
| 2,3-Diphenyl-1-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}butan-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5540 | 55.40% |
| Blood Brain Barrier | + | 0.7381 | 73.81% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7846 | 78.46% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9480 | 94.80% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7334 | 73.34% |
| P-glycoprotein inhibitior | + | 0.8839 | 88.39% |
| P-glycoprotein substrate | - | 0.5098 | 50.98% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.6059 | 60.59% |
| CYP3A4 inhibition | - | 0.5060 | 50.60% |
| CYP2C9 inhibition | - | 0.5374 | 53.74% |
| CYP2C19 inhibition | + | 0.5524 | 55.24% |
| CYP2D6 inhibition | + | 0.9251 | 92.51% |
| CYP1A2 inhibition | + | 0.7242 | 72.42% |
| CYP2C8 inhibition | - | 0.7919 | 79.19% |
| CYP inhibitory promiscuity | + | 0.8408 | 84.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5501 | 55.01% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | - | 0.7972 | 79.72% |
| Skin corrosion | - | 0.8760 | 87.60% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9568 | 95.68% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5945 | 59.45% |
| skin sensitisation | - | 0.8776 | 87.76% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.9145 | 91.45% |
| Acute Oral Toxicity (c) | III | 0.7145 | 71.45% |
| Estrogen receptor binding | + | 0.6468 | 64.68% |
| Androgen receptor binding | + | 0.8147 | 81.47% |
| Thyroid receptor binding | - | 0.5625 | 56.25% |
| Glucocorticoid receptor binding | + | 0.6554 | 65.54% |
| Aromatase binding | + | 0.6201 | 62.01% |
| PPAR gamma | - | 0.5084 | 50.84% |
| Honey bee toxicity | - | 0.9602 | 96.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.4555 | 45.55% |
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 |
|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 | 98.90% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.66% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.11% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.70% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.43% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.94% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.74% | 91.07% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 87.42% | 93.81% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.07% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.53% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.00% | 100.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 83.69% | 98.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.30% | 92.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.63% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.30% | 93.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.47% | 98.75% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.60% | 100.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.46% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 41489 |
| LOTUS | LTS0211143 |
| wikiData | Q82954334 |