2-((2R,6S)-6-((S)-2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethan-1-one sulfate
| Internal ID | b6d2653c-791e-47b5-9291-49c6b32391ed |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone;sulfuric acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H27NO2.H2O4S/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18;1-5(2,3)4/h2-7,9-12,19-21,24H,8,13-16H2,1H3;(H2,1,2,3,4)/t19-,20+,21-;/m0./s1 |
| InChI Key | BEDBXOIWRNCGAU-NFQNBQCWSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H29NO6S |
| Molecular Weight | 435.50 g/mol |
| Exact Mass | 435.17155882 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| SCHEMBL856941 |
| orb1704817 |
| AKOS040745049 |
| NS00079167 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5763 | 57.63% |
| Caco-2 | + | 0.8409 | 84.09% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5440 | 54.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9414 | 94.14% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.5737 | 57.37% |
| P-glycoprotein inhibitior | - | 0.8329 | 83.29% |
| P-glycoprotein substrate | - | 0.6527 | 65.27% |
| CYP3A4 substrate | - | 0.6463 | 64.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4919 | 49.19% |
| CYP3A4 inhibition | - | 0.8880 | 88.80% |
| CYP2C9 inhibition | - | 0.8385 | 83.85% |
| CYP2C19 inhibition | - | 0.7844 | 78.44% |
| CYP2D6 inhibition | - | 0.8328 | 83.28% |
| CYP1A2 inhibition | - | 0.7251 | 72.51% |
| CYP2C8 inhibition | - | 0.8850 | 88.50% |
| CYP inhibitory promiscuity | - | 0.9580 | 95.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5576 | 55.76% |
| Carcinogenicity (trinary) | Non-required | 0.6355 | 63.55% |
| Eye corrosion | - | 0.9670 | 96.70% |
| Eye irritation | - | 0.9857 | 98.57% |
| Skin irritation | - | 0.7651 | 76.51% |
| Skin corrosion | - | 0.8889 | 88.89% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8526 | 85.26% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.8227 | 82.27% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8860 | 88.60% |
| Acute Oral Toxicity (c) | III | 0.6271 | 62.71% |
| Estrogen receptor binding | + | 0.5702 | 57.02% |
| Androgen receptor binding | - | 0.6028 | 60.28% |
| Thyroid receptor binding | - | 0.6003 | 60.03% |
| Glucocorticoid receptor binding | - | 0.6121 | 61.21% |
| Aromatase binding | - | 0.6708 | 67.08% |
| PPAR gamma | - | 0.7157 | 71.57% |
| Honey bee toxicity | - | 0.8985 | 89.85% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9309 | 93.09% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.64% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 87.08% | 93.81% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.48% | 96.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.81% | 92.97% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.42% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.99% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.50% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.41% | 91.19% |
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