3-docosyl-1H-pyrrole-2-carbaldehyde
| Internal ID | 2ccc0dd3-4f62-46db-8304-59061914690c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 3-docosyl-1H-pyrrole-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-24-28-27(26)25-29/h23-25,28H,2-22H2,1H3 |
| InChI Key | BCEGDCBSYBIHTA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H49NO |
| Molecular Weight | 403.70 g/mol |
| Exact Mass | 403.381415187 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 12.10 |
| Atomic LogP (AlogP) | 9.19 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5718 | 57.18% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4200 | 42.00% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8950 | 89.50% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5857 | 58.57% |
| P-glycoprotein inhibitior | - | 0.6592 | 65.92% |
| P-glycoprotein substrate | - | 0.7447 | 74.47% |
| CYP3A4 substrate | - | 0.6005 | 60.05% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8027 | 80.27% |
| CYP3A4 inhibition | - | 0.8865 | 88.65% |
| CYP2C9 inhibition | - | 0.5742 | 57.42% |
| CYP2C19 inhibition | + | 0.6280 | 62.80% |
| CYP2D6 inhibition | - | 0.8619 | 86.19% |
| CYP1A2 inhibition | + | 0.8387 | 83.87% |
| CYP2C8 inhibition | - | 0.6879 | 68.79% |
| CYP inhibitory promiscuity | + | 0.6364 | 63.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6330 | 63.30% |
| Eye corrosion | - | 0.8968 | 89.68% |
| Eye irritation | + | 0.5956 | 59.56% |
| Skin irritation | - | 0.6209 | 62.09% |
| Skin corrosion | - | 0.8206 | 82.06% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7618 | 76.18% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6192 | 61.92% |
| skin sensitisation | - | 0.7209 | 72.09% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6260 | 62.60% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5383 | 53.83% |
| Acute Oral Toxicity (c) | III | 0.6668 | 66.68% |
| Estrogen receptor binding | + | 0.6879 | 68.79% |
| Androgen receptor binding | - | 0.7282 | 72.82% |
| Thyroid receptor binding | + | 0.6082 | 60.82% |
| Glucocorticoid receptor binding | - | 0.5686 | 56.86% |
| Aromatase binding | - | 0.5711 | 57.11% |
| PPAR gamma | + | 0.5925 | 59.25% |
| Honey bee toxicity | - | 0.9775 | 97.75% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7772 | 77.72% |
| Fish aquatic toxicity | + | 0.9518 | 95.18% |
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 | 96.72% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.32% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.78% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.15% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.13% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.37% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.35% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.39% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.55% | 86.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.02% | 91.81% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.53% | 96.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.42% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.56% | 92.88% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.18% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163030493 |
| LOTUS | LTS0260943 |
| wikiData | Q104923256 |