5-tricos-1-enyl-1H-pyrrole-2-carbaldehyde
| Internal ID | a98ab232-e882-41d3-9ab4-26e1430c78d2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 5-tricos-1-enyl-1H-pyrrole-2-carbaldehyde |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCC=CC1=CC=C(N1)C=O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCC=CC1=CC=C(N1)C=O |
| InChI | InChI=1S/C28H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-25-28(26-30)29-27/h22-26,29H,2-21H2,1H3 |
| InChI Key | SRMJZARLASNQBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H49NO |
| Molecular Weight | 415.70 g/mol |
| Exact Mass | 415.381415187 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 12.30 |
| Atomic LogP (AlogP) | 9.66 |
| 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 | - | 0.5719 | 57.19% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4142 | 41.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7847 | 78.47% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6457 | 64.57% |
| P-glycoprotein inhibitior | - | 0.5472 | 54.72% |
| P-glycoprotein substrate | - | 0.7999 | 79.99% |
| CYP3A4 substrate | - | 0.6115 | 61.15% |
| CYP2C9 substrate | + | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.7645 | 76.45% |
| CYP3A4 inhibition | - | 0.9586 | 95.86% |
| CYP2C9 inhibition | - | 0.5500 | 55.00% |
| CYP2C19 inhibition | + | 0.5600 | 56.00% |
| CYP2D6 inhibition | - | 0.8528 | 85.28% |
| CYP1A2 inhibition | + | 0.7960 | 79.60% |
| CYP2C8 inhibition | - | 0.8413 | 84.13% |
| CYP inhibitory promiscuity | + | 0.6676 | 66.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5890 | 58.90% |
| Eye corrosion | - | 0.7925 | 79.25% |
| Eye irritation | + | 0.5768 | 57.68% |
| Skin irritation | + | 0.5535 | 55.35% |
| Skin corrosion | - | 0.7768 | 77.68% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8385 | 83.85% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5141 | 51.41% |
| skin sensitisation | - | 0.6379 | 63.79% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5188 | 51.88% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5050 | 50.50% |
| Acute Oral Toxicity (c) | III | 0.6715 | 67.15% |
| Estrogen receptor binding | + | 0.6127 | 61.27% |
| Androgen receptor binding | - | 0.4872 | 48.72% |
| Thyroid receptor binding | + | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | - | 0.4842 | 48.42% |
| Aromatase binding | - | 0.5378 | 53.78% |
| PPAR gamma | + | 0.6137 | 61.37% |
| Honey bee toxicity | - | 0.9876 | 98.76% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8353 | 83.53% |
| Fish aquatic toxicity | + | 0.9423 | 94.23% |
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 | 96.48% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.58% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.05% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.50% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.66% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.68% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.08% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.37% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.81% | 90.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.85% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73721145 |
| LOTUS | LTS0026226 |
| wikiData | Q105259300 |