Mycalenitrile 5
| Internal ID | 0181d417-e1a2-4ef6-a545-7941b58c6c97 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | (6Z,9Z)-24-(5-formyl-1H-pyrrol-2-yl)tetracosa-6,9-dienenitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46N2O/c30-26-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-28-24-25-29(27-32)31-28/h6,8,12,14,24-25,27,31H,1-5,7,9-11,13,15-23H2/b8-6-,14-12- |
| InChI Key | WJIQLDNTQYSZMR-HWXFIQLYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H46N2O |
| Molecular Weight | 438.70 g/mol |
| Exact Mass | 438.361014095 g/mol |
| Topological Polar Surface Area (TPSA) | 56.70 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 9.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 22 |
| CHEMBL1080984 |
| BDBM50481875 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7873 | 78.73% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4707 | 47.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7818 | 78.18% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7791 | 77.91% |
| P-glycoprotein inhibitior | + | 0.6479 | 64.79% |
| P-glycoprotein substrate | - | 0.8214 | 82.14% |
| CYP3A4 substrate | + | 0.5384 | 53.84% |
| 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 | - | 0.7307 | 73.07% |
| 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 | - | 0.7166 | 71.66% |
| Skin irritation | - | 0.5898 | 58.98% |
| Skin corrosion | - | 0.7967 | 79.67% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7806 | 78.06% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5791 | 57.91% |
| skin sensitisation | - | 0.8262 | 82.62% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6743 | 67.43% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6712 | 67.12% |
| Estrogen receptor binding | + | 0.7144 | 71.44% |
| Androgen receptor binding | - | 0.7496 | 74.96% |
| Thyroid receptor binding | + | 0.5456 | 54.56% |
| Glucocorticoid receptor binding | - | 0.5525 | 55.25% |
| Aromatase binding | - | 0.5260 | 52.60% |
| PPAR gamma | - | 0.5283 | 52.83% |
| Honey bee toxicity | - | 0.8011 | 80.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| 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 | 94.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.37% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.24% | 94.80% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.00% | 86.92% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.17% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.36% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.08% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.57% | 98.75% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 83.68% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.48% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.28% | 85.30% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44604734 |
| LOTUS | LTS0150149 |
| wikiData | Q105306812 |