3-henicos-12-enyl-1H-pyrrole-2-carbaldehyde
| Internal ID | 0f054a0f-ab81-49a9-adb7-05d4f0f4588b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 3-henicos-12-enyl-1H-pyrrole-2-carbaldehyde |
| SMILES (Canonical) | CCCCCCCCC=CCCCCCCCCCCCC1=C(NC=C1)C=O |
| SMILES (Isomeric) | CCCCCCCCC=CCCCCCCCCCCCC1=C(NC=C1)C=O |
| InChI | InChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-27-26(25)24-28/h9-10,22-24,27H,2-8,11-21H2,1H3 |
| InChI Key | KFRXOZCUEVYJHK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H45NO |
| Molecular Weight | 387.60 g/mol |
| Exact Mass | 387.350115059 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 10.70 |
| Atomic LogP (AlogP) | 8.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5558 | 55.58% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3690 | 36.90% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8274 | 82.74% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7491 | 74.91% |
| P-glycoprotein inhibitior | - | 0.5339 | 53.39% |
| P-glycoprotein substrate | - | 0.7284 | 72.84% |
| CYP3A4 substrate | - | 0.5434 | 54.34% |
| CYP2C9 substrate | - | 0.6070 | 60.70% |
| CYP2D6 substrate | - | 0.8058 | 80.58% |
| CYP3A4 inhibition | - | 0.8848 | 88.48% |
| CYP2C9 inhibition | - | 0.5211 | 52.11% |
| CYP2C19 inhibition | + | 0.6506 | 65.06% |
| CYP2D6 inhibition | - | 0.8509 | 85.09% |
| CYP1A2 inhibition | + | 0.8594 | 85.94% |
| CYP2C8 inhibition | - | 0.6028 | 60.28% |
| CYP inhibitory promiscuity | + | 0.7671 | 76.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6235 | 62.35% |
| Eye corrosion | - | 0.9109 | 91.09% |
| Eye irritation | + | 0.6467 | 64.67% |
| Skin irritation | - | 0.5982 | 59.82% |
| Skin corrosion | - | 0.8447 | 84.47% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7440 | 74.40% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.7141 | 71.41% |
| skin sensitisation | - | 0.6669 | 66.69% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5693 | 56.93% |
| Acute Oral Toxicity (c) | III | 0.6713 | 67.13% |
| Estrogen receptor binding | + | 0.6079 | 60.79% |
| Androgen receptor binding | - | 0.6236 | 62.36% |
| Thyroid receptor binding | + | 0.6508 | 65.08% |
| Glucocorticoid receptor binding | - | 0.5753 | 57.53% |
| Aromatase binding | - | 0.7396 | 73.96% |
| PPAR gamma | + | 0.5759 | 57.59% |
| Honey bee toxicity | - | 0.9718 | 97.18% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9796 | 97.96% |
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 | 97.32% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.80% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.86% | 97.79% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.54% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.79% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.40% | 91.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.34% | 97.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.37% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.25% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.29% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.13% | 92.86% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.38% | 98.59% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.21% | 91.81% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.96% | 92.88% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.55% | 96.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.19% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.92% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.64% | 93.99% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.24% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85855173 |
| LOTUS | LTS0184569 |
| wikiData | Q105140535 |