Mycalenitrile 9
| Internal ID | 20188218-3c8b-403b-9a32-a7dbb6d91d45 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | (Z)-22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44N2O/c28-24-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-26-22-23-27(25-30)29-26/h6,8,22-23,25,29H,1-5,7,9-21H2/b8-6- |
| InChI Key | XFWLNFUSRURWSG-VURMDHGXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H44N2O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.345364031 g/mol |
| Topological Polar Surface Area (TPSA) | 56.70 Ų |
| XlogP | 9.50 |
| Atomic LogP (AlogP) | 8.47 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 21 |
| RefChem:160245 |
| (Z)-22-(5-formyl-1H-pyrrol-2-yl)docos-8-enenitrile |
| CHEMBL1081915 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7590 | 75.90% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4707 | 47.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8371 | 83.71% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7977 | 79.77% |
| P-glycoprotein inhibitior | + | 0.5887 | 58.87% |
| P-glycoprotein substrate | - | 0.8505 | 85.05% |
| CYP3A4 substrate | + | 0.5100 | 51.00% |
| CYP2C9 substrate | + | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8678 | 86.78% |
| CYP2C9 inhibition | - | 0.6885 | 68.85% |
| CYP2C19 inhibition | - | 0.6040 | 60.40% |
| CYP2D6 inhibition | - | 0.8639 | 86.39% |
| CYP1A2 inhibition | + | 0.5527 | 55.27% |
| CYP2C8 inhibition | - | 0.7861 | 78.61% |
| CYP inhibitory promiscuity | + | 0.5950 | 59.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7020 | 70.20% |
| Eye corrosion | - | 0.8575 | 85.75% |
| Eye irritation | - | 0.6907 | 69.07% |
| Skin irritation | - | 0.5898 | 58.98% |
| Skin corrosion | - | 0.7967 | 79.67% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8439 | 84.39% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6416 | 64.16% |
| skin sensitisation | - | 0.8262 | 82.62% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6743 | 67.43% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4908 | 49.08% |
| Acute Oral Toxicity (c) | III | 0.6712 | 67.12% |
| Estrogen receptor binding | + | 0.6867 | 68.67% |
| Androgen receptor binding | - | 0.7698 | 76.98% |
| Thyroid receptor binding | + | 0.6446 | 64.46% |
| Glucocorticoid receptor binding | - | 0.4923 | 49.23% |
| Aromatase binding | - | 0.5120 | 51.20% |
| PPAR gamma | + | 0.5231 | 52.31% |
| Honey bee toxicity | - | 0.7687 | 76.87% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.5626 | 56.26% |
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 | 92.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.44% | 97.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.04% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.65% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.53% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.31% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.25% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.85% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.20% | 98.75% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 82.72% | 97.09% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.80% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.83% | 94.73% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 80.55% | 90.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.24% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44604941 |
| LOTUS | LTS0131103 |
| wikiData | Q105327337 |