5-(13-methyltetradecyl)-1H-pyrrole-2-carbaldehyde
| Internal ID | 209f7244-1b1f-4d14-83b5-0b60e7a634f1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 5-(13-methyltetradecyl)-1H-pyrrole-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H35NO/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19-15-16-20(17-22)21-19/h15-18,21H,3-14H2,1-2H3 |
| InChI Key | XMSFQSOGXJQHKU-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H35NO |
| Molecular Weight | 305.50 g/mol |
| Exact Mass | 305.271864740 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| BDBM50481884 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7077 | 70.77% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6167 | 61.67% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.9241 | 92.41% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7363 | 73.63% |
| P-glycoprotein inhibitior | - | 0.7576 | 75.76% |
| P-glycoprotein substrate | - | 0.6875 | 68.75% |
| CYP3A4 substrate | - | 0.5444 | 54.44% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.7515 | 75.15% |
| CYP3A4 inhibition | - | 0.9659 | 96.59% |
| CYP2C9 inhibition | - | 0.8008 | 80.08% |
| CYP2C19 inhibition | - | 0.5870 | 58.70% |
| CYP2D6 inhibition | - | 0.8474 | 84.74% |
| CYP1A2 inhibition | - | 0.5705 | 57.05% |
| CYP2C8 inhibition | - | 0.9438 | 94.38% |
| CYP inhibitory promiscuity | - | 0.7383 | 73.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7000 | 70.00% |
| Eye corrosion | - | 0.8967 | 89.67% |
| Eye irritation | + | 0.5581 | 55.81% |
| Skin irritation | - | 0.5912 | 59.12% |
| Skin corrosion | - | 0.7141 | 71.41% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8576 | 85.76% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5283 | 52.83% |
| skin sensitisation | - | 0.7306 | 73.06% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5848 | 58.48% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5526 | 55.26% |
| Acute Oral Toxicity (c) | III | 0.6579 | 65.79% |
| Estrogen receptor binding | - | 0.5201 | 52.01% |
| Androgen receptor binding | - | 0.8041 | 80.41% |
| Thyroid receptor binding | + | 0.7416 | 74.16% |
| Glucocorticoid receptor binding | - | 0.5604 | 56.04% |
| Aromatase binding | - | 0.7342 | 73.42% |
| PPAR gamma | + | 0.8554 | 85.54% |
| Honey bee toxicity | - | 0.9607 | 96.07% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8234 | 82.34% |
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 | 96.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.48% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.42% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.94% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.41% | 97.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.23% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.84% | 93.56% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.17% | 83.57% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.94% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.78% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21775613 |
| LOTUS | LTS0275038 |
| wikiData | Q105331401 |