N-(5-(2-formyl-5-hydroxymethyl-pyrrol-1-yl)-pentyl)-acetamide
| Internal ID | d6b4ebe9-94a7-410d-abec-65e50254e887 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | N-[5-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]pentyl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20N2O3/c1-11(18)14-7-3-2-4-8-15-12(9-16)5-6-13(15)10-17/h5-6,9,17H,2-4,7-8,10H2,1H3,(H,14,18) |
| InChI Key | HOQVDCAIUCEKDZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H20N2O3 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 71.30 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| N-(5-(2-formyl-5-(hydroxymethyl)pyrrol-1-yl)pentyl)acetamide |
| N-(5-(2-formyl-5-hydroxymethyl-pyrrol-1-yl)-pentyl)-acetamide |
| N-[5-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]pentyl]acetamide |
| N-(5-(2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl)pentyl)ethanimidate |
| N-{5-[2-formyl-5-(hydroxymethyl)-1H-pyrrol-1-yl]pentyl}ethanimidate |
| RefChem:162219 |
| CHEBI:201227 |
| N-[5-[2-ormyl-5-(hydroxymethyl)pyrrol-1-yl]pentyl]acetamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9370 | 93.70% |
| Caco-2 | + | 0.4903 | 49.03% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6616 | 66.16% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8771 | 87.71% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.7832 | 78.32% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8419 | 84.19% |
| P-glycoprotein inhibitior | - | 0.9266 | 92.66% |
| P-glycoprotein substrate | + | 0.6143 | 61.43% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.7975 | 79.75% |
| CYP2C9 inhibition | - | 0.8773 | 87.73% |
| CYP2C19 inhibition | - | 0.8055 | 80.55% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | - | 0.8249 | 82.49% |
| CYP2C8 inhibition | - | 0.9392 | 93.92% |
| CYP inhibitory promiscuity | - | 0.8816 | 88.16% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6688 | 66.88% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.7122 | 71.22% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5447 | 54.47% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.9215 | 92.15% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8210 | 82.10% |
| Acute Oral Toxicity (c) | III | 0.6886 | 68.86% |
| Estrogen receptor binding | + | 0.5443 | 54.43% |
| Androgen receptor binding | - | 0.5668 | 56.68% |
| Thyroid receptor binding | + | 0.5231 | 52.31% |
| Glucocorticoid receptor binding | + | 0.6222 | 62.22% |
| Aromatase binding | - | 0.7531 | 75.31% |
| PPAR gamma | + | 0.6062 | 60.62% |
| Honey bee toxicity | - | 0.9714 | 97.14% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6138 | 61.38% |
| Fish aquatic toxicity | - | 0.3951 | 39.51% |
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 | 98.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL1936 | P10721 | Stem cell growth factor receptor | 86.40% | 84.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.21% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.03% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.80% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.01% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.15% | 98.59% |
| CHEMBL5028 | O14672 | ADAM10 | 81.05% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.24% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25001030 |
| LOTUS | LTS0100683 |
| wikiData | Q77309963 |