3-(4-Hydroxyphenyl)-2-(1-methylpiperidin-1-ium-1-yl)propanoate
| Internal ID | 78576c4e-e00b-4b2d-95eb-1d51adf3ba88 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | 3-(4-hydroxyphenyl)-2-(1-methylpiperidin-1-ium-1-yl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21NO3/c1-16(9-3-2-4-10-16)14(15(18)19)11-12-5-7-13(17)8-6-12/h5-8,14H,2-4,9-11H2,1H3,(H-,17,18,19) |
| InChI Key | GWOMWNYJMQGZLM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H21NO3 |
| Molecular Weight | 263.33 g/mol |
| Exact Mass | 263.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9508 | 95.08% |
| Caco-2 | + | 0.6331 | 63.31% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5938 | 59.38% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9082 | 90.82% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8842 | 88.42% |
| P-glycoprotein inhibitior | - | 0.9657 | 96.57% |
| P-glycoprotein substrate | - | 0.8670 | 86.70% |
| CYP3A4 substrate | - | 0.5705 | 57.05% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8127 | 81.27% |
| CYP3A4 inhibition | - | 0.9734 | 97.34% |
| CYP2C9 inhibition | - | 0.9540 | 95.40% |
| CYP2C19 inhibition | - | 0.9490 | 94.90% |
| CYP2D6 inhibition | - | 0.5233 | 52.33% |
| CYP1A2 inhibition | - | 0.8678 | 86.78% |
| CYP2C8 inhibition | - | 0.7247 | 72.47% |
| CYP inhibitory promiscuity | - | 0.9693 | 96.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6235 | 62.35% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | + | 0.5532 | 55.32% |
| Skin irritation | - | 0.7135 | 71.35% |
| Skin corrosion | - | 0.8759 | 87.59% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4580 | 45.80% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8488 | 84.88% |
| Acute Oral Toxicity (c) | III | 0.7305 | 73.05% |
| Estrogen receptor binding | - | 0.5317 | 53.17% |
| Androgen receptor binding | + | 0.8326 | 83.26% |
| Thyroid receptor binding | - | 0.7989 | 79.89% |
| Glucocorticoid receptor binding | - | 0.6530 | 65.30% |
| Aromatase binding | + | 0.5872 | 58.72% |
| PPAR gamma | + | 0.5427 | 54.27% |
| Honey bee toxicity | - | 0.9666 | 96.66% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6584 | 65.84% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.43% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.49% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.06% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.68% | 93.10% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.08% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.61% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.04% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.21% | 90.00% |
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 | 75068726 |
| LOTUS | LTS0080338 |
| wikiData | Q105022592 |