[(2S,3S,4S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate
| Internal ID | 38af23da-6614-4e3d-b4ae-a267f90cdee8 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | [(2S,3S,4S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(CNC1CC2=CC=C(C=C2)O)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@H](CN[C@H]1CC2=CC=C(C=C2)O)O |
| InChI | InChI=1S/C13H17NO4/c1-8(15)18-13-11(14-7-12(13)17)6-9-2-4-10(16)5-3-9/h2-5,11-14,16-17H,6-7H2,1H3/t11-,12-,13-/m0/s1 |
| InChI Key | YEXDUWHXOFKCLS-AVGNSLFASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H17NO4 |
| Molecular Weight | 251.28 g/mol |
| Exact Mass | 251.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2s3s4s-4-hydroxy-2-4-hydroxyphenylmethylpyrrolidin-3-yl-acetate.jpg "2D Structure of [(2S,3S,4S)-4-hydroxy-2-[(4-hydroxyphenyl)methyl]pyrrolidin-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8671 | 86.71% |
| Caco-2 | + | 0.5677 | 56.77% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7775 | 77.75% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | + | 0.9482 | 94.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9489 | 94.89% |
| P-glycoprotein inhibitior | - | 0.9111 | 91.11% |
| P-glycoprotein substrate | - | 0.7043 | 70.43% |
| CYP3A4 substrate | + | 0.5530 | 55.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3689 | 36.89% |
| CYP3A4 inhibition | - | 0.9843 | 98.43% |
| CYP2C9 inhibition | - | 0.8966 | 89.66% |
| CYP2C19 inhibition | - | 0.9029 | 90.29% |
| CYP2D6 inhibition | + | 0.6829 | 68.29% |
| CYP1A2 inhibition | - | 0.8882 | 88.82% |
| CYP2C8 inhibition | - | 0.6414 | 64.14% |
| CYP inhibitory promiscuity | - | 0.8342 | 83.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7024 | 70.24% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9444 | 94.44% |
| Skin irritation | - | 0.7612 | 76.12% |
| Skin corrosion | - | 0.9188 | 91.88% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4044 | 40.44% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5732 | 57.32% |
| skin sensitisation | - | 0.8444 | 84.44% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8046 | 80.46% |
| Acute Oral Toxicity (c) | II | 0.5120 | 51.20% |
| Estrogen receptor binding | - | 0.4904 | 49.04% |
| Androgen receptor binding | - | 0.6273 | 62.73% |
| Thyroid receptor binding | - | 0.5820 | 58.20% |
| Glucocorticoid receptor binding | - | 0.5910 | 59.10% |
| Aromatase binding | - | 0.5075 | 50.75% |
| PPAR gamma | - | 0.7793 | 77.93% |
| Honey bee toxicity | - | 0.8785 | 87.85% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5605 | 56.05% |
| Fish aquatic toxicity | - | 0.5875 | 58.75% |
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 | 98.42% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.92% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.87% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.75% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.39% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.93% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.85% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.17% | 97.28% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.48% | 97.21% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.88% | 85.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.86% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.81% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.27% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.23% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.31% | 89.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.90% | 95.50% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.29% | 90.93% |
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 | 139584381 |
| LOTUS | LTS0190661 |
| wikiData | Q77311015 |