5-henicos-6-enyl-1H-pyrrole-2-carbaldehyde
| Internal ID | d56d7e9b-7d3f-4587-8b6d-3c38d3370af5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 5-henicos-6-enyl-1H-pyrrole-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-23-26(24-28)27-25/h15-16,22-24,27H,2-14,17-21H2,1H3 |
| InChI Key | JWSZHXUOIHAACR-UHFFFAOYSA-N |
| Popularity | 0 references 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 | 10.50 |
| 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 | - | 0.6028 | 60.28% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4762 | 47.62% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.7783 | 77.83% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7879 | 78.79% |
| P-glycoprotein inhibitior | - | 0.5662 | 56.62% |
| P-glycoprotein substrate | - | 0.7498 | 74.98% |
| CYP3A4 substrate | - | 0.5438 | 54.38% |
| CYP2C9 substrate | + | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.7645 | 76.45% |
| CYP3A4 inhibition | - | 0.9420 | 94.20% |
| CYP2C9 inhibition | - | 0.6685 | 66.85% |
| CYP2C19 inhibition | + | 0.5331 | 53.31% |
| CYP2D6 inhibition | - | 0.8219 | 82.19% |
| CYP1A2 inhibition | + | 0.7266 | 72.66% |
| CYP2C8 inhibition | - | 0.7365 | 73.65% |
| CYP inhibitory promiscuity | + | 0.5647 | 56.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6657 | 66.57% |
| Eye corrosion | - | 0.8723 | 87.23% |
| Eye irritation | + | 0.5446 | 54.46% |
| Skin irritation | + | 0.5090 | 50.90% |
| Skin corrosion | - | 0.7134 | 71.34% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8013 | 80.13% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5516 | 55.16% |
| skin sensitisation | - | 0.7304 | 73.04% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5697 | 56.97% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6487 | 64.87% |
| Estrogen receptor binding | + | 0.6972 | 69.72% |
| Androgen receptor binding | - | 0.6909 | 69.09% |
| Thyroid receptor binding | + | 0.6013 | 60.13% |
| Glucocorticoid receptor binding | + | 0.6016 | 60.16% |
| Aromatase binding | - | 0.5985 | 59.85% |
| PPAR gamma | + | 0.6551 | 65.51% |
| Honey bee toxicity | - | 0.9802 | 98.02% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.9206 | 92.06% |
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 | 96.77% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.04% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.64% | 97.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.16% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.87% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.79% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.03% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.91% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.83% | 98.59% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.18% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.22% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 53978669 |
| LOTUS | LTS0031068 |
| wikiData | Q105136358 |