Mycalenitrile 14
| Internal ID | 1c818168-8641-495f-b127-866e8200a831 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Aryl-aldehydes |
| IUPAC Name | 19-(5-formyl-1H-pyrrol-2-yl)nonadecanenitrile |
| SMILES (Canonical) | C1=C(NC(=C1)C=O)CCCCCCCCCCCCCCCCCCC#N |
| SMILES (Isomeric) | C1=C(NC(=C1)C=O)CCCCCCCCCCCCCCCCCCC#N |
| InChI | InChI=1S/C24H40N2O/c25-21-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-19-20-24(22-27)26-23/h19-20,22,26H,1-18H2 |
| InChI Key | LDVULBCKOKWVIQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H40N2O |
| Molecular Weight | 372.60 g/mol |
| Exact Mass | 372.314063904 g/mol |
| Topological Polar Surface Area (TPSA) | 56.60 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 7.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 19 |
| CHEMBL1080288 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.7451 | 74.51% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5101 | 51.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8919 | 89.19% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6993 | 69.93% |
| P-glycoprotein inhibitior | - | 0.6329 | 63.29% |
| P-glycoprotein substrate | - | 0.8838 | 88.38% |
| CYP3A4 substrate | - | 0.5382 | 53.82% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7279 | 72.79% |
| CYP3A4 inhibition | - | 0.8819 | 88.19% |
| CYP2C9 inhibition | - | 0.7673 | 76.73% |
| CYP2C19 inhibition | - | 0.6249 | 62.49% |
| CYP2D6 inhibition | - | 0.8736 | 87.36% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.8545 | 85.45% |
| CYP inhibitory promiscuity | - | 0.5100 | 51.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7243 | 72.43% |
| Eye corrosion | - | 0.8391 | 83.91% |
| Eye irritation | - | 0.6037 | 60.37% |
| Skin irritation | - | 0.5774 | 57.74% |
| Skin corrosion | - | 0.7350 | 73.50% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8902 | 89.02% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5459 | 54.59% |
| skin sensitisation | - | 0.8669 | 86.69% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7090 | 70.90% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5966 | 59.66% |
| Acute Oral Toxicity (c) | III | 0.6463 | 64.63% |
| Estrogen receptor binding | - | 0.4739 | 47.39% |
| Androgen receptor binding | - | 0.8262 | 82.62% |
| Thyroid receptor binding | + | 0.5828 | 58.28% |
| Glucocorticoid receptor binding | - | 0.5639 | 56.39% |
| Aromatase binding | - | 0.5963 | 59.63% |
| PPAR gamma | - | 0.5603 | 56.03% |
| Honey bee toxicity | - | 0.7460 | 74.60% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.7701 | 77.01% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.22% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.78% | 86.92% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.06% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.64% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.01% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.83% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.42% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.97% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.11% | 98.59% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.11% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44604946 |
| LOTUS | LTS0196124 |
| wikiData | Q105150407 |