Tyroscherin
| Internal ID | f798ec35-69fd-4852-baa8-fd19b8c2233f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | 4-[3-amino-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H36N2O/c1-5-16(2)14-17(3)8-6-7-9-20(22)21(23-4)15-18-10-12-19(24)13-11-18/h6,8,10-13,16-17,20-21,23-24H,5,7,9,14-15,22H2,1-4H3 |
| InChI Key | IBEFHERIICGKCU-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C21H36N2O |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.282763776 g/mol |
| Topological Polar Surface Area (TPSA) | 58.30 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.3377 | 33.77% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.7875 | 78.75% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7031 | 70.31% |
| P-glycoprotein inhibitior | - | 0.5896 | 58.96% |
| P-glycoprotein substrate | + | 0.5435 | 54.35% |
| CYP3A4 substrate | - | 0.5091 | 50.91% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | + | 0.4622 | 46.22% |
| CYP3A4 inhibition | - | 0.7192 | 71.92% |
| CYP2C9 inhibition | - | 0.7738 | 77.38% |
| CYP2C19 inhibition | - | 0.6975 | 69.75% |
| CYP2D6 inhibition | - | 0.5430 | 54.30% |
| CYP1A2 inhibition | - | 0.5310 | 53.10% |
| CYP2C8 inhibition | - | 0.5728 | 57.28% |
| CYP inhibitory promiscuity | - | 0.7378 | 73.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7511 | 75.11% |
| Carcinogenicity (trinary) | Non-required | 0.5873 | 58.73% |
| Eye corrosion | - | 0.9240 | 92.40% |
| Eye irritation | - | 0.9871 | 98.71% |
| Skin irritation | - | 0.6337 | 63.37% |
| Skin corrosion | + | 0.5265 | 52.65% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8236 | 82.36% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5803 | 58.03% |
| skin sensitisation | - | 0.7090 | 70.90% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7776 | 77.76% |
| Acute Oral Toxicity (c) | III | 0.6932 | 69.32% |
| Estrogen receptor binding | + | 0.7773 | 77.73% |
| Androgen receptor binding | + | 0.6056 | 60.56% |
| Thyroid receptor binding | + | 0.7651 | 76.51% |
| Glucocorticoid receptor binding | + | 0.6713 | 67.13% |
| Aromatase binding | + | 0.6485 | 64.85% |
| PPAR gamma | + | 0.7170 | 71.70% |
| Honey bee toxicity | - | 0.8444 | 84.44% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9428 | 94.28% |
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 | 98.36% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 95.93% | 98.35% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 95.18% | 91.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.59% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.05% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.36% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.01% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.72% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.64% | 95.93% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.35% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.97% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.05% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.41% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL268 | P43235 | Cathepsin K | 83.66% | 96.85% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.75% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.69% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.52% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.17% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.07% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585970 |
| LOTUS | LTS0256824 |
| wikiData | Q77495929 |