N-[(Z)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]dodecan-1-amine
| Internal ID | 149a2800-9858-4fd8-acb3-de38f5585ef9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | N-[(Z)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]dodecan-1-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H35N3O/c1-3-4-5-6-7-8-9-10-11-12-15-23-18-21-22(26-2)17-20(25-21)19-14-13-16-24-19/h13-14,16-18,23,25H,3-12,15H2,1-2H3/b20-19-,21-18- |
| InChI Key | COJSAWCEMIOIHH-RBUFKYLESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H35N3O |
| Molecular Weight | 357.50 g/mol |
| Exact Mass | 357.278012748 g/mol |
| Topological Polar Surface Area (TPSA) | 45.70 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of N-[(Z)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]dodecan-1-amine](https://plantaedb.com/storage/docs/compounds/2023/11/n-z-5z-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidenemethyldodecan-1-amine.jpg "2D Structure of N-[(Z)-[(5Z)-3-methoxy-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]dodecan-1-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.5062 | 50.62% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5760 | 57.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9576 | 95.76% |
| P-glycoprotein inhibitior | - | 0.4419 | 44.19% |
| P-glycoprotein substrate | + | 0.7828 | 78.28% |
| CYP3A4 substrate | + | 0.5480 | 54.80% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7438 | 74.38% |
| CYP3A4 inhibition | - | 0.8198 | 81.98% |
| CYP2C9 inhibition | - | 0.8126 | 81.26% |
| CYP2C19 inhibition | - | 0.6859 | 68.59% |
| CYP2D6 inhibition | - | 0.6548 | 65.48% |
| CYP1A2 inhibition | + | 0.5330 | 53.30% |
| CYP2C8 inhibition | + | 0.6759 | 67.59% |
| CYP inhibitory promiscuity | - | 0.5665 | 56.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6353 | 63.53% |
| Eye corrosion | - | 0.9739 | 97.39% |
| Eye irritation | - | 0.9378 | 93.78% |
| Skin irritation | - | 0.7283 | 72.83% |
| Skin corrosion | - | 0.8530 | 85.30% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8531 | 85.31% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5317 | 53.17% |
| skin sensitisation | - | 0.8081 | 80.81% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8447 | 84.47% |
| Acute Oral Toxicity (c) | III | 0.5926 | 59.26% |
| Estrogen receptor binding | + | 0.7163 | 71.63% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7665 | 76.65% |
| Glucocorticoid receptor binding | + | 0.5857 | 58.57% |
| Aromatase binding | + | 0.5979 | 59.79% |
| PPAR gamma | + | 0.5998 | 59.98% |
| Honey bee toxicity | - | 0.9279 | 92.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7586 | 75.86% |
| Fish aquatic toxicity | + | 0.8752 | 87.52% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.65% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.26% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.11% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.38% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.33% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.22% | 89.63% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.16% | 91.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.86% | 96.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.99% | 85.49% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.42% | 96.90% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.27% | 87.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.96% | 98.75% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 83.72% | 92.38% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.37% | 85.30% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.68% | 92.29% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.30% | 98.59% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.53% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 5492655 |
| LOTUS | LTS0032408 |
| wikiData | Q104967094 |