Tambjamine
| Internal ID | 0ef3817f-c265-4af1-8d01-e5f231fb13bc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers |
| IUPAC Name | N-[(Z)-dodec-3-enyl]-1-[3-methoxy-5-(1H-pyrrol-2-yl)-1H-pyrrol-2-yl]methanimine |
| SMILES (Canonical) | CCCCCCCCC=CCCN=CC1=C(C=C(N1)C2=CC=CN2)OC |
| SMILES (Isomeric) | CCCCCCCC/C=C\CCN=CC1=C(C=C(N1)C2=CC=CN2)OC |
| InChI | InChI=1S/C22H33N3O/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/h10-11,13-14,16-18,24-25H,3-9,12,15H2,1-2H3/b11-10-,23-18? |
| InChI Key | CHBHMVCOGQWJJP-JUXBKNRKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H33N3O |
| Molecular Weight | 355.50 g/mol |
| Exact Mass | 355.262362685 g/mol |
| Topological Polar Surface Area (TPSA) | 53.20 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.13 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| DTXSID801046372 |
| 882419-92-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | + | 0.6034 | 60.34% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6698 | 66.98% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.7987 | 79.87% |
| OATP1B3 inhibitior | + | 0.9354 | 93.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9658 | 96.58% |
| P-glycoprotein inhibitior | + | 0.7376 | 73.76% |
| P-glycoprotein substrate | + | 0.5592 | 55.92% |
| CYP3A4 substrate | + | 0.5544 | 55.44% |
| CYP2C9 substrate | + | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.7190 | 71.90% |
| CYP3A4 inhibition | - | 0.7430 | 74.30% |
| CYP2C9 inhibition | - | 0.8091 | 80.91% |
| CYP2C19 inhibition | - | 0.6433 | 64.33% |
| CYP2D6 inhibition | - | 0.6403 | 64.03% |
| CYP1A2 inhibition | + | 0.6016 | 60.16% |
| CYP2C8 inhibition | + | 0.7797 | 77.97% |
| CYP inhibitory promiscuity | + | 0.5490 | 54.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6324 | 63.24% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.9157 | 91.57% |
| Skin irritation | - | 0.7473 | 74.73% |
| Skin corrosion | - | 0.8517 | 85.17% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8749 | 87.49% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8166 | 81.66% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7859 | 78.59% |
| Acute Oral Toxicity (c) | III | 0.5875 | 58.75% |
| Estrogen receptor binding | + | 0.7425 | 74.25% |
| Androgen receptor binding | - | 0.5063 | 50.63% |
| Thyroid receptor binding | + | 0.7680 | 76.80% |
| Glucocorticoid receptor binding | + | 0.7022 | 70.22% |
| Aromatase binding | + | 0.6105 | 61.05% |
| PPAR gamma | + | 0.6351 | 63.51% |
| Honey bee toxicity | - | 0.9197 | 91.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.9529 | 95.29% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.74% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.64% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.58% | 89.63% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.53% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.23% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.80% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.43% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.82% | 98.75% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 87.39% | 89.32% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.35% | 89.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.92% | 91.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.78% | 91.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.60% | 96.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.24% | 97.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.94% | 87.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.37% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.07% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135577882 |
| LOTUS | LTS0029557 |
| wikiData | Q104958546 |