1-(5-Methyl-4-undecyl-2,3-dihydropyrrol-1-yl)ethanone
| Internal ID | 3c0a68bb-aab0-4b58-b94a-eaad4873e482 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | 1-(5-methyl-4-undecyl-2,3-dihydropyrrol-1-yl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H33NO/c1-4-5-6-7-8-9-10-11-12-13-18-14-15-19(16(18)2)17(3)20/h4-15H2,1-3H3 |
| InChI Key | CXUNGJFNAGVPSI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H33NO |
| Molecular Weight | 279.50 g/mol |
| Exact Mass | 279.256214676 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.9049 | 90.49% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3616 | 36.16% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.9403 | 94.03% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6898 | 68.98% |
| P-glycoprotein inhibitior | - | 0.8246 | 82.46% |
| P-glycoprotein substrate | - | 0.7302 | 73.02% |
| CYP3A4 substrate | - | 0.5346 | 53.46% |
| CYP2C9 substrate | - | 0.8246 | 82.46% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | - | 0.8506 | 85.06% |
| CYP2C9 inhibition | - | 0.6168 | 61.68% |
| CYP2C19 inhibition | + | 0.5494 | 54.94% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | + | 0.5167 | 51.67% |
| CYP2C8 inhibition | - | 0.9215 | 92.15% |
| CYP inhibitory promiscuity | + | 0.5558 | 55.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5439 | 54.39% |
| Eye corrosion | - | 0.9046 | 90.46% |
| Eye irritation | + | 0.7687 | 76.87% |
| Skin irritation | - | 0.6587 | 65.87% |
| Skin corrosion | - | 0.7885 | 78.85% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4603 | 46.03% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6075 | 60.75% |
| skin sensitisation | - | 0.8561 | 85.61% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6101 | 61.01% |
| Acute Oral Toxicity (c) | III | 0.6938 | 69.38% |
| Estrogen receptor binding | - | 0.7156 | 71.56% |
| Androgen receptor binding | + | 0.5583 | 55.83% |
| Thyroid receptor binding | - | 0.5813 | 58.13% |
| Glucocorticoid receptor binding | - | 0.8175 | 81.75% |
| Aromatase binding | - | 0.7809 | 78.09% |
| PPAR gamma | - | 0.5819 | 58.19% |
| Honey bee toxicity | - | 0.9932 | 99.32% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7520 | 75.20% |
| Fish aquatic toxicity | + | 0.9175 | 91.75% |
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 | 97.42% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.20% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.78% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.55% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.50% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.53% | 92.08% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.04% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.85% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.30% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.12% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.93% | 91.81% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.10% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162915411 |
| LOTUS | LTS0158351 |
| wikiData | Q104972142 |