5-heptadecyl-1H-pyrrole-2-carbaldehyde
| Internal ID | 651c318d-9e64-43b6-8740-1775793a14af |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 5-heptadecyl-1H-pyrrole-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-19-22(20-24)23-21/h18-20,23H,2-17H2,1H3 |
| InChI Key | LIHSIBRSQHUYSE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H39NO |
| Molecular Weight | 333.60 g/mol |
| Exact Mass | 333.303164868 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 7.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5801 | 58.01% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6446 | 64.46% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8617 | 86.17% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6238 | 62.38% |
| P-glycoprotein inhibitior | - | 0.7668 | 76.68% |
| P-glycoprotein substrate | - | 0.7660 | 76.60% |
| CYP3A4 substrate | - | 0.6011 | 60.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7474 | 74.74% |
| CYP3A4 inhibition | - | 0.9503 | 95.03% |
| CYP2C9 inhibition | - | 0.7412 | 74.12% |
| CYP2C19 inhibition | + | 0.5098 | 50.98% |
| CYP2D6 inhibition | - | 0.8287 | 82.87% |
| CYP1A2 inhibition | + | 0.6622 | 66.22% |
| CYP2C8 inhibition | - | 0.8163 | 81.63% |
| CYP inhibitory promiscuity | - | 0.5784 | 57.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6843 | 68.43% |
| Eye corrosion | - | 0.8393 | 83.93% |
| Eye irritation | + | 0.8210 | 82.10% |
| Skin irritation | + | 0.4893 | 48.93% |
| Skin corrosion | - | 0.6530 | 65.30% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8179 | 81.79% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6183 | 61.83% |
| skin sensitisation | - | 0.7749 | 77.49% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5822 | 58.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6050 | 60.50% |
| Acute Oral Toxicity (c) | III | 0.6514 | 65.14% |
| Estrogen receptor binding | + | 0.5943 | 59.43% |
| Androgen receptor binding | - | 0.7631 | 76.31% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | - | 0.6566 | 65.66% |
| Aromatase binding | - | 0.7181 | 71.81% |
| PPAR gamma | + | 0.6424 | 64.24% |
| Honey bee toxicity | - | 0.9850 | 98.50% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8272 | 82.72% |
| Fish aquatic toxicity | + | 0.8262 | 82.62% |
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 | 96.05% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.21% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.21% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.09% | 92.86% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.96% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.02% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.35% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.62% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.28% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.77% | 99.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.57% | 97.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.96% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23424975 |
| LOTUS | LTS0110574 |
| wikiData | Q105152180 |