2-[2-Formyl-5-(methoxymethyl)-1h-pyrrol-1-yl]acetic acid
| Internal ID | 837b8b37-1fe7-409c-9304-e46d324383ed |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-[2-(hydroxymethyl)-5-(methoxymethyl)pyrrol-1-yl]acetic acid |
| SMILES (Canonical) | COCC1=CC=C(N1CC(=O)O)CO |
| SMILES (Isomeric) | COCC1=CC=C(N1CC(=O)O)CO |
| InChI | InChI=1S/C9H13NO4/c1-14-6-8-3-2-7(5-11)10(8)4-9(12)13/h2-3,11H,4-6H2,1H3,(H,12,13) |
| InChI Key | ORQNDWHICGCUSP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H13NO4 |
| Molecular Weight | 199.20 g/mol |
| Exact Mass | 199.08445790 g/mol |
| Topological Polar Surface Area (TPSA) | 71.70 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 0.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[2-Formyl-5-(methoxymethyl)-1h-pyrrol-1-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-hydroxymethyl-5-methoxymethylpyrrol-1-ylacetic-acid.jpg "2D Structure of 2-[2-Formyl-5-(methoxymethyl)-1h-pyrrol-1-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8688 | 86.88% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5940 | 59.40% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9596 | 95.96% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein inhibitior | - | 0.9766 | 97.66% |
| P-glycoprotein substrate | - | 0.9383 | 93.83% |
| CYP3A4 substrate | - | 0.6226 | 62.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.9829 | 98.29% |
| CYP2C9 inhibition | - | 0.8711 | 87.11% |
| CYP2C19 inhibition | - | 0.8558 | 85.58% |
| CYP2D6 inhibition | - | 0.8867 | 88.67% |
| CYP1A2 inhibition | - | 0.8282 | 82.82% |
| CYP2C8 inhibition | - | 0.9181 | 91.81% |
| CYP inhibitory promiscuity | - | 0.8707 | 87.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5969 | 59.69% |
| Eye corrosion | - | 0.9703 | 97.03% |
| Eye irritation | + | 0.8646 | 86.46% |
| Skin irritation | - | 0.7340 | 73.40% |
| Skin corrosion | - | 0.9023 | 90.23% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6959 | 69.59% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6484 | 64.84% |
| skin sensitisation | - | 0.8837 | 88.37% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6878 | 68.78% |
| Acute Oral Toxicity (c) | III | 0.5842 | 58.42% |
| Estrogen receptor binding | - | 0.6572 | 65.72% |
| Androgen receptor binding | - | 0.6602 | 66.02% |
| Thyroid receptor binding | - | 0.8723 | 87.23% |
| Glucocorticoid receptor binding | - | 0.7855 | 78.55% |
| Aromatase binding | - | 0.7921 | 79.21% |
| PPAR gamma | - | 0.6291 | 62.91% |
| Honey bee toxicity | - | 0.9821 | 98.21% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | - | 0.6385 | 63.85% |
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 | 98.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.91% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.45% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.98% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.10% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.95% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.42% | 94.45% |
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 | 139587398 |
| LOTUS | LTS0096177 |
| wikiData | Q77565142 |