[(2S,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] propanoate
| Internal ID | 34fb5f71-10d6-4dc5-b317-975d173390b0 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | [(2S,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H21NO4/c1-3-14(18)20-15-12(16-9-13(15)17)8-10-4-6-11(19-2)7-5-10/h4-7,12-13,15-17H,3,8-9H2,1-2H3/t12-,13-,15-/m0/s1 |
| InChI Key | HOTSKSXDTYBKBM-YDHLFZDLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H21NO4 |
| Molecular Weight | 279.33 g/mol |
| Exact Mass | 279.14705815 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2s3s4s-4-hydroxy-2-4-methoxyphenylmethylpyrrolidin-3-yl-propanoate.jpg "2D Structure of [(2S,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8625 | 86.25% |
| Caco-2 | + | 0.8326 | 83.26% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7514 | 75.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9230 | 92.30% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7764 | 77.64% |
| P-glycoprotein inhibitior | - | 0.7220 | 72.20% |
| P-glycoprotein substrate | - | 0.6417 | 64.17% |
| CYP3A4 substrate | + | 0.5645 | 56.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4419 | 44.19% |
| CYP3A4 inhibition | - | 0.9473 | 94.73% |
| CYP2C9 inhibition | - | 0.8719 | 87.19% |
| CYP2C19 inhibition | - | 0.8754 | 87.54% |
| CYP2D6 inhibition | + | 0.8453 | 84.53% |
| CYP1A2 inhibition | - | 0.8722 | 87.22% |
| CYP2C8 inhibition | - | 0.6228 | 62.28% |
| CYP inhibitory promiscuity | - | 0.8516 | 85.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6966 | 69.66% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9887 | 98.87% |
| Skin irritation | - | 0.7710 | 77.10% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7320 | 73.20% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6358 | 63.58% |
| skin sensitisation | - | 0.8505 | 85.05% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9464 | 94.64% |
| Acute Oral Toxicity (c) | II | 0.6815 | 68.15% |
| Estrogen receptor binding | - | 0.6210 | 62.10% |
| Androgen receptor binding | - | 0.6401 | 64.01% |
| Thyroid receptor binding | - | 0.6162 | 61.62% |
| Glucocorticoid receptor binding | - | 0.6202 | 62.02% |
| Aromatase binding | - | 0.5490 | 54.90% |
| PPAR gamma | - | 0.7151 | 71.51% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6111 | 61.11% |
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 | 99.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.70% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.56% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.06% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.97% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.64% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.66% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.37% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.25% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.96% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.40% | 90.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.66% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.26% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.10% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.06% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.44% | 94.00% |
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 | 139583092 |
| LOTUS | LTS0026875 |
| wikiData | Q75052675 |