N-methyltyroscherin
| Internal ID | b77bc3d4-37de-433c-a9b1-fde1ffa12673 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines > Amphetamines and derivatives |
| IUPAC Name | 4-[(2S,3R,8R,10R)-2-(dimethylamino)-3-hydroxy-8,10-dimethyldodec-6-enyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H37NO2/c1-6-17(2)15-18(3)9-7-8-10-22(25)21(23(4)5)16-19-11-13-20(24)14-12-19/h7,9,11-14,17-18,21-22,24-25H,6,8,10,15-16H2,1-5H3/t17-,18+,21+,22-/m1/s1 |
| InChI Key | KUPOHNLIXOKKCF-JZZBYWGLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H37NO2 |
| Molecular Weight | 347.50 g/mol |
| Exact Mass | 347.282429423 g/mol |
| Topological Polar Surface Area (TPSA) | 43.70 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.5580 | 55.80% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5492 | 54.92% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.7353 | 73.53% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8731 | 87.31% |
| P-glycoprotein inhibitior | + | 0.5822 | 58.22% |
| P-glycoprotein substrate | - | 0.5279 | 52.79% |
| CYP3A4 substrate | + | 0.5307 | 53.07% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | + | 0.5401 | 54.01% |
| CYP3A4 inhibition | - | 0.5263 | 52.63% |
| CYP2C9 inhibition | - | 0.8629 | 86.29% |
| CYP2C19 inhibition | - | 0.7744 | 77.44% |
| CYP2D6 inhibition | + | 0.5703 | 57.03% |
| CYP1A2 inhibition | + | 0.6180 | 61.80% |
| CYP2C8 inhibition | - | 0.7135 | 71.35% |
| CYP inhibitory promiscuity | - | 0.8199 | 81.99% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.6161 | 61.61% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9538 | 95.38% |
| Skin irritation | - | 0.6789 | 67.89% |
| Skin corrosion | - | 0.6311 | 63.11% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9230 | 92.30% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5892 | 58.92% |
| skin sensitisation | - | 0.7330 | 73.30% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7838 | 78.38% |
| Acute Oral Toxicity (c) | III | 0.7026 | 70.26% |
| Estrogen receptor binding | + | 0.8548 | 85.48% |
| Androgen receptor binding | + | 0.6669 | 66.69% |
| Thyroid receptor binding | + | 0.6891 | 68.91% |
| Glucocorticoid receptor binding | + | 0.5825 | 58.25% |
| Aromatase binding | + | 0.6102 | 61.02% |
| PPAR gamma | + | 0.6151 | 61.51% |
| Honey bee toxicity | - | 0.8681 | 86.81% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8229 | 82.29% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.11% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 96.96% | 98.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.28% | 96.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.84% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.99% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.65% | 93.10% |
| CHEMBL268 | P43235 | Cathepsin K | 89.23% | 96.85% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.81% | 94.73% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 87.79% | 91.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.39% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.23% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.61% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.02% | 95.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.28% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.87% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.20% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.08% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.07% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.20% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588223 |
| LOTUS | LTS0269226 |
| wikiData | Q105146285 |