2-[2-Formyl-5-(methoxymethyl)pyrrol-1-yl]acetic acid
| Internal ID | e560556e-3dd6-4f96-8dc2-67dcd248d158 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H11NO4/c1-14-6-8-3-2-7(5-11)10(8)4-9(12)13/h2-3,5H,4,6H2,1H3,(H,12,13) |
| InChI Key | ILCIAXGWVYPXEP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H11NO4 |
| Molecular Weight | 197.19 g/mol |
| Exact Mass | 197.06880783 g/mol |
| Topological Polar Surface Area (TPSA) | 68.50 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[2-Formyl-5-(methoxymethyl)pyrrol-1-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-formyl-5-methoxymethylpyrrol-1-ylacetic-acid.jpg "2D Structure of 2-[2-Formyl-5-(methoxymethyl)pyrrol-1-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9041 | 90.41% |
| Caco-2 | + | 0.6267 | 62.67% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6555 | 65.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9488 | 94.88% |
| P-glycoprotein inhibitior | - | 0.9829 | 98.29% |
| P-glycoprotein substrate | - | 0.9278 | 92.78% |
| CYP3A4 substrate | - | 0.5890 | 58.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9172 | 91.72% |
| CYP3A4 inhibition | - | 0.9887 | 98.87% |
| CYP2C9 inhibition | - | 0.8647 | 86.47% |
| CYP2C19 inhibition | - | 0.8629 | 86.29% |
| CYP2D6 inhibition | - | 0.8904 | 89.04% |
| CYP1A2 inhibition | - | 0.7944 | 79.44% |
| CYP2C8 inhibition | - | 0.8548 | 85.48% |
| CYP inhibitory promiscuity | - | 0.9298 | 92.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5583 | 55.83% |
| Eye corrosion | - | 0.9711 | 97.11% |
| Eye irritation | + | 0.9083 | 90.83% |
| Skin irritation | - | 0.7321 | 73.21% |
| Skin corrosion | - | 0.8998 | 89.98% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7273 | 72.73% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.6072 | 60.72% |
| skin sensitisation | - | 0.8833 | 88.33% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7486 | 74.86% |
| Acute Oral Toxicity (c) | III | 0.6070 | 60.70% |
| Estrogen receptor binding | - | 0.6626 | 66.26% |
| Androgen receptor binding | - | 0.7371 | 73.71% |
| Thyroid receptor binding | - | 0.8486 | 84.86% |
| Glucocorticoid receptor binding | - | 0.7871 | 78.71% |
| Aromatase binding | - | 0.7400 | 74.00% |
| PPAR gamma | - | 0.6477 | 64.77% |
| Honey bee toxicity | - | 0.9680 | 96.80% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.5979 | 59.79% |
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 | 98.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.03% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.13% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.66% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.44% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.81% | 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 | 129882555 |
| LOTUS | LTS0099007 |
| wikiData | Q105115086 |